TagList 7311if diego sanchez Ea27c Amount [g(FW)] (keep empty) 0.0631 0.0626 0.0617 0.0622 NA 0.0591 NA NA 0.059 0.0625 0.0607 0.0603 NA NA 0.0633 0.0607 0.0606 0.062 0.0608 0.0614 0.061 0.0615 0.0618 0.0614 0.0623 0.0622 0.063 0.0609 0.062 0.0627 0.0623 0.0601 0.0613 0.061 0.0592 0.0618 0.0618 0.0636 0.0635 0.0609 0.0609 0.0608 0.0596 0.0601 0.0627 0.0615 0.0626 0.06 0.0601 0.0607 0.06 0.0602 0.0623 0.0626 0.0614 NA 0.0603 0.0611 0.061 0.0592 0.0614 0.0581 NA 0.0607 0.059 NA NA 0.0592 0.0614 0.0625 0.0634 0.0609 0.0602 0.0598 0.0612 0.0611 NA 0.0629 0.0595 0.062 0.0614 NA 0.0599 0.0625 0.0597 0.0628 0.0599 0.0609 0.0612 0.0598 0.0619 0.0618 0.0623 0.0621 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 7/16/2026 12:36:20 PM 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) 17 37 58 104 55 103 56 51 22 46 18 63 5 4 96 25 21 15 19 102 60 44 27 41 33 72 11 43 65 74 57 8 38 71 97 93 36 75 23 66 67 29 61 95 77 91 100 99 76 59 92 7 90 87 69 85 42 26 70 62 98 101 84 47 39 107 83 86 35 34 94 30 89 12 68 14 3 64 9 32 24 6 16 88 28 13 45 20 31 78 48 40 73 10 Chromatogram-Name 7311if_17 7311if_37 7313if_6 7317if_24 7313if_3 7317if_23 7313if_4 7311if_51 7311if_22 7311if_46 7311if_18 7313if_11 7311if_5 7311if_4 7317if_16 7311if_25 7311if_21 7311if_15 7311if_19 7317if_22 7313if_8 7311if_44 7311if_27 7311if_41 7311if_33 7313if_20 7311if_11 7311if_43 7313if_13 7313if_22 7313if_5 7311if_8 7311if_38 7313if_19 7317if_17 7317if_13 7311if_36 7313if_23 7311if_23 7313if_14 7313if_15 7311if_29 7313if_9 7317if_15 7313if_25 7317if_11 7317if_20 7317if_19 7313if_24 7313if_7 7317if_12 7311if_7 7317if_10 7317if_7 7313if_17 7317if_5 7311if_42 7311if_26 7313if_18 7313if_10 7317if_18 7317if_21 7317if_4 7311if_47 7311if_39 7317if_27 7317if_3 7317if_6 7311if_35 7311if_34 7317if_14 7311if_30 7317if_9 7311if_12 7313if_16 7311if_14 7311if_3 7313if_12 7311if_9 7311if_32 7311if_24 7311if_6 7311if_16 7317if_8 7311if_28 7311if_13 7311if_45 7311if_20 7311if_31 7313if_26 7311if_48 7311if_40 7313if_21 7311if_10 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 reihenfolge???? NA NA NA NA NA NA NA NA change chemicals NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 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 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) 61 69 64 66 mm 84 b mm 80 21 19 58 b b 54 26 2 49 73 78 70 45 38 39 8 65 25 51 22 77 82 79 74 83 48 6 15 71 14 28 10 50 52 36 47 5 42 60 53 76 24 1 23 35 16 b 33 56 4 46 30 72 b 75 27 mm mm 41 81 3 18 44 11 55 34 31 mm 40 13 20 68 b 43 17 32 37 63 7 62 29 9 57 59 67 Cultivation (greenhouse, fiel, phytothron.....) greenhouse greenhouse greenhouse greenhouse NA greenhouse NA NA greenhouse greenhouse greenhouse greenhouse NA NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse NA NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse 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 7311 7311 7313 7317 7313 7317 7313 7311 7311 7311 7311 7313 7311 7311 7317 7311 7311 7311 7311 7317 7313 7311 7311 7311 7311 7313 7311 7311 7313 7313 7313 7311 7311 7313 7317 7317 7311 7313 7311 7313 7313 7311 7313 7317 7313 7317 7317 7317 7313 7313 7317 7311 7317 7317 7313 7317 7311 7311 7313 7313 7317 7317 7317 7311 7311 7317 7317 7317 7311 7311 7317 7311 7317 7311 7313 7311 7311 7313 7311 7311 7311 7311 7311 7317 7311 7311 7311 7311 7311 7313 7311 7311 7313 7311 Experimentator (your name) 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 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 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 Erban Diego Sanchez Diego Sanchez Erban Erban 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 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 NA shoot NA NA shoot shoot shoot shoot NA NA shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot NA shoot shoot shoot shoot shoot shoot NA shoot shoot NA NA shoot shoot shoot shoot shoot shoot shoot shoot shoot NA shoot shoot shoot shoot NA shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot RAWNAME 7311if_17 7311if_37 7313if_6 7317if_24 7313if_3 7317if_23 7313if_4 7311if_51 7311if_22 7311if_46 7311if_18 7313if_11 7311if_5 7311if_4 7317if_16 7311if_25 7311if_21 7311if_15 7311if_19 7317if_22 7313if_8 7311if_44 7311if_27 7311if_41 7311if_33 7313if_20 7311if_11 7311if_43 7313if_13 7313if_22 7313if_5 7311if_8 7311if_38 7313if_19 7317if_17 7317if_13 7311if_36 7313if_23 7311if_23 7313if_14 7313if_15 7311if_29 7313if_9 7317if_15 7313if_25 7317if_11 7317if_20 7317if_19 7313if_24 7313if_7 7317if_12 7311if_7 7317if_10 7317if_7 7313if_17 7317if_5 7311if_42 7311if_26 7313if_18 7313if_10 7317if_18 7317if_21 7317if_4 7311if_47 7311if_39 7317if_27 7317if_3 7317if_6 7311if_35 7311if_34 7317if_14 7311if_30 7317if_9 7311if_12 7313if_16 7311if_14 7311if_3 7313if_12 7311if_9 7311if_32 7311if_24 7311if_6 7311if_16 7317if_8 7311if_28 7311if_13 7311if_45 7311if_20 7311if_31 7313if_26 7311if_48 7311if_40 7313if_21 7311if_10 RAWNAME (keep empty) 7311if_17 7311if_37 7313if_6 7317if_24 7313if_3 7317if_23 7313if_4 7311if_51 7311if_22 7311if_46 7311if_18 7313if_11 7311if_5 7311if_4 7317if_16 7311if_25 7311if_21 7311if_15 7311if_19 7317if_22 7313if_8 7311if_44 7311if_27 7311if_41 7311if_33 7313if_20 7311if_11 7311if_43 7313if_13 7313if_22 7313if_5 7311if_8 7311if_38 7313if_19 7317if_17 7317if_13 7311if_36 7313if_23 7311if_23 7313if_14 7313if_15 7311if_29 7313if_9 7317if_15 7313if_25 7317if_11 7317if_20 7317if_19 7313if_24 7313if_7 7317if_12 7311if_7 7317if_10 7317if_7 7313if_17 7317if_5 7311if_42 7311if_26 7313if_18 7313if_10 7317if_18 7317if_21 7317if_4 7311if_47 7311if_39 7317if_27 7317if_3 7317if_6 7311if_35 7311if_34 7317if_14 7311if_30 7317if_9 7311if_12 7313if_16 7311if_14 7311if_3 7313if_12 7311if_9 7311if_32 7311if_24 7311if_6 7311if_16 7317if_8 7311if_28 7311if_13 7311if_45 7311if_20 7311if_31 7313if_26 7311if_48 7311if_40 7313if_21 7311if_10 Remark (to treatment, short description) Ctrol Salt stress Ctrol Ctrol NA Salt stress NA NA Salt stress Salt stress Salt stress Salt stress NA NA Ctrol Ctrol Ctrol Ctrol Ctrol Ctrol Salt stress Salt stress Ctrol Ctrol Salt stress Ctrol Ctrol Ctrol Salt stress Ctrol Salt stress Salt stress Ctrol Salt stress Salt stress Ctrol Ctrol Salt stress Ctrol Ctrol Salt stress Ctrol Ctrol Salt stress Salt stress Ctrol Ctrol Salt stress Ctrol Ctrol Salt stress Ctrol Salt stress Salt stress Ctrol NA Salt stress Salt stress Ctrol Salt stress Ctrol Salt stress NA Ctrol Ctrol NA NA Ctrol Salt stress Ctrol Ctrol Salt stress Salt stress Salt stress Salt stress Salt stress NA Ctrol Ctrol Salt stress Salt stress NA Salt stress Ctrol Salt stress Ctrol Ctrol Salt stress Ctrol Ctrol Salt stress Salt stress Salt stress Salt stress ReplicaGroupId Ctrol Corniculatus Salt Corniculatus Ctrol Corniculatus Ctrol Corniculatus multi mix Salt Burtii blank multi mix Salt Burtii Salt Lj_MG20 Salt Lj_MG20 Salt Filicaulis blank blank Ctrol Filicaulis Ctrol Glaber Ctrol Uliginosus Ctrol Filicaulis Ctrol Burtii Ctrol Burtii Salt Corniculatus Salt Lj_Gifu Ctrol Lj_Gifu Ctrol Lj_Gifu Salt Uliginosus Ctrol Corniculatus Ctrol Glaber Ctrol Filicaulis Salt Lj_MG20 Ctrol Burtii Salt Burtii Salt Burtii Ctrol Burtii Salt Burtii Salt Lj_Gifu Ctrol Uliginosus Ctrol Lj_MG20 Salt Corniculatus Ctrol Lj_MG20 Ctrol Glaber Salt Uliginosus Ctrol Filicaulis Ctrol Filicaulis Salt Glaber Salt Lj_Gifu Ctrol Uliginosus Ctrol Lj_Gifu Salt Filicaulis Ctrol Filicaulis Ctrol Burtii Salt Lj_MG20 Ctrol Uliginosus Salt Lj_MG20 Salt Glaber Ctrol Lj_MG20 blank Salt Glaber Salt Filicaulis Ctrol Uliginosus Salt Lj_Gifu Ctrol Glaber Salt Corniculatus blank Ctrol Burtii Ctrol Glaber multi mix multi mix Ctrol Lj_Gifu Salt Burtii Ctrol Uliginosus Ctrol Lj_MG20 Salt Lj_Gifu Salt Uliginosus Salt Filicaulis Salt Glaber Salt Glaber multi mix Ctrol Lj_Gifu Ctrol Lj_MG20 Salt Lj_MG20 Salt Corniculatus blank Salt Lj_Gifu Ctrol Lj_MG20 Salt Glaber Ctrol Lj_Gifu Ctrol Corniculatus Salt Uliginosus Ctrol Corniculatus Ctrol Glaber Salt Uliginosus Salt Filicaulis Salt Filicaulis Salt Corniculatus 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 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 1 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 3 von 3 SAMPTEXT Ctrol Corniculatus Salt Corniculatus Ctrol Corniculatus Ctrol Corniculatus multi mix Salt Burtii blank multi mix Salt Burtii Salt Lj_MG20 Salt Lj_MG20 Salt Filicaulis blank blank Ctrol Filicaulis Ctrol Glaber Ctrol Uliginosus Ctrol Filicaulis Ctrol Burtii Ctrol Burtii Salt Corniculatus Salt Lj_Gifu Ctrol Lj_Gifu Ctrol Lj_Gifu Salt Uliginosus Ctrol Corniculatus Ctrol Glaber Ctrol Filicaulis Salt Lj_MG20 Ctrol Burtii Salt Burtii Salt Burtii Ctrol Burtii Salt Burtii Salt Lj_Gifu Ctrol Uliginosus Ctrol Lj_MG20 Salt Corniculatus Ctrol Lj_MG20 Ctrol Glaber Salt Uliginosus Ctrol Filicaulis Ctrol Filicaulis Salt Glaber Salt Lj_Gifu Ctrol Uliginosus Ctrol Lj_Gifu Salt Filicaulis Ctrol Filicaulis Ctrol Burtii Salt Lj_MG20 Ctrol Uliginosus Salt Lj_MG20 Salt Glaber Ctrol Lj_MG20 blank Salt Glaber Salt Filicaulis Ctrol Uliginosus Salt Lj_Gifu Ctrol Glaber Salt Corniculatus blank Ctrol Burtii Ctrol Glaber multi mix multi mix Ctrol Lj_Gifu Salt Burtii Ctrol Uliginosus Ctrol Lj_MG20 Salt Lj_Gifu Salt Uliginosus Salt Filicaulis Salt Glaber Salt Glaber multi mix Ctrol Lj_Gifu Ctrol Lj_MG20 Salt Lj_MG20 Salt Corniculatus blank Salt Lj_Gifu Ctrol Lj_MG20 Salt Glaber Ctrol Lj_Gifu Ctrol Corniculatus Salt Uliginosus Ctrol Corniculatus Ctrol Glaber Salt Uliginosus Salt Filicaulis Salt Filicaulis Salt Corniculatus SAMPTEXT (short differentiation to other samples) Ctrol Corniculatus_1 Salt Corniculatus_3 Ctrol Corniculatus_4 Ctrol Corniculatus_6 multi mix Salt Burtii_6 blank multi mix Salt Burtii_2 Salt Lj_MG20_3 Salt Lj_MG20_1 Salt Filicaulis_4 blank blank Ctrol Filicaulis_6 Ctrol Glaber_2 Ctrol Uliginosus_2 Ctrol Filicaulis_1 Ctrol Burtii_1 Ctrol Burtii_6 Salt Corniculatus_4 Salt Lj_Gifu_3 Ctrol Lj_Gifu_2 Ctrol Lj_Gifu_3 Salt Uliginosus_2 Ctrol Corniculatus_5 Ctrol Glaber_1 Ctrol Filicaulis_3 Salt Lj_MG20_4 Ctrol Burtii_5 Salt Burtii_4 Salt Burtii_1 Ctrol Burtii_2 Salt Burtii_5 Salt Lj_Gifu_6 Ctrol Uliginosus_6 Ctrol Lj_MG20_3 Salt Corniculatus_5 Ctrol Lj_MG20_2 Ctrol Glaber_4 Salt Uliginosus_4 Ctrol Filicaulis_2 Ctrol Filicaulis_4 Salt Glaber_6 Salt Lj_Gifu_5 Ctrol Uliginosus_5 Ctrol Lj_Gifu_6 Salt Filicaulis_6 Ctrol Filicaulis_5 Ctrol Burtii_4 Salt Lj_MG20_6 Ctrol Uliginosus_1 Salt Lj_MG20_5 Salt Glaber_5 Ctrol Lj_MG20_4 blank Salt Glaber_3 Salt Filicaulis_2 Ctrol Uliginosus_4 Salt Lj_Gifu_4 Ctrol Glaber_6 Salt Corniculatus_6 blank Ctrol Burtii_3 Ctrol Glaber_3 multi mix multi mix Ctrol Lj_Gifu_5 Salt Burtii_3 Ctrol Uliginosus_3 Ctrol Lj_MG20_6 Salt Lj_Gifu_2 Salt Uliginosus_5 Salt Filicaulis_1 Salt Glaber_4 Salt Glaber_1 multi mix Ctrol Lj_Gifu_4 Ctrol Lj_MG20_1 Salt Lj_MG20_2 Salt Corniculatus_2 blank Salt Lj_Gifu_1 Ctrol Lj_MG20_5 Salt Glaber_2 Ctrol Lj_Gifu_1 Ctrol Corniculatus_3 Salt Uliginosus_1 Ctrol Corniculatus_2 Ctrol Glaber_5 Salt Uliginosus_3 Salt Filicaulis_3 Salt Filicaulis_5 Salt Corniculatus_1 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 Corniculatus Lotus Burtii Lotus Corniculatus Lotus Corniculatus NA Lotus Burtii NA NA Lotus Burtii Lotus japonicus MG28 Lotus japonicus MG26 Lotus Filicaulis NA NA Lotus Filicaulis Lotus Glaber Lotus Uliginosus Lotus Filicaulis Lotus Burtii Lotus Burtii Lotus Corniculatus Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus Corniculatus Lotus Corniculatus Lotus Glaber Lotus Filicaulis Lotus japonicus MG29 Lotus Burtii Lotus Burtii Lotus Burtii Lotus japonicus MG22 Lotus Burtii Lotus japonicus Gifu Lotus Uliginosus Lotus Uliginosus Lotus Corniculatus Lotus japonicus MG21 Lotus Glaber Lotus Uliginosus Lotus Filicaulis Lotus Filicaulis Lotus Glaber Lotus japonicus Gifu Lotus Uliginosus Lotus japonicus Gifu Lotus Filicaulis Lotus Filicaulis Lotus Burtii Lotus japonicus MG31 Lotus Uliginosus Lotus japonicus MG30 Lotus Glaber Lotus japonicus MG23 NA Lotus Glaber Lotus Filicaulis Lotus Uliginosus Lotus japonicus Gifu Lotus Glaber Lotus Corniculatus NA Lotus Burtii Lotus Glaber NA NA Lotus japonicus Gifu Lotus Uliginosus Lotus Burtii Lotus japonicus MG25 Lotus japonicus Gifu Lotus Uliginosus Lotus Filicaulis Lotus Glaber Lotus Glaber NA Lotus japonicus Gifu Lotus japonicus MG20 Lotus japonicus MG27 Lotus Corniculatus NA Lotus japonicus Gifu Lotus japonicus MG24 Lotus Glaber Lotus japonicus Gifu Lotus Corniculatus Lotus Uliginosus Lotus Corniculatus Lotus Glaber Lotus Uliginosus Lotus Filicaulis Lotus Filicaulis Lotus Corniculatus Substrate (hydroponic, soil..) soil soil soil soil NA soil NA NA soil soil soil soil NA NA soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil NA soil soil soil soil soil soil NA soil soil NA NA soil soil soil soil soil soil soil soil soil NA soil soil soil soil NA soil soil soil soil soil soil soil soil soil soil soil soil Tray-No 17 37 6 24 3 23 4 51 22 46 18 11 5 4 16 25 21 15 19 22 8 44 27 41 33 20 11 43 13 22 5 8 38 19 17 13 36 23 23 14 15 29 9 15 25 11 20 19 24 7 12 7 10 7 17 5 42 26 18 10 18 21 4 47 39 27 3 6 35 34 14 30 9 12 16 14 3 12 9 32 24 6 16 8 28 13 45 20 31 26 48 40 21 10 Treatment (light, fertilzer...) BD+N2 BD+N2 BD+N2 BD+N2 NA BD+N2 NA NA BD+N2 BD+N2 BD+N2 BD+N2 NA 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 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 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 BD+N2 BD+N2 BD+N2 NA BD+N2 BD+N2 NA NA 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 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 Vial-ID 61 69 64 66 mm 84 b mm 80 21 19 58 b b 54 26 2 49 73 78 70 45 38 39 8 65 25 51 22 77 82 79 74 83 48 6 15 71 14 28 10 50 52 36 47 5 42 60 53 76 24 1 23 35 16 b 33 56 4 46 30 72 b 75 27 mm mm 41 81 3 18 44 11 55 34 31 mm 40 13 20 68 b 43 17 32 37 63 7 62 29 9 57 59 67 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 308 181 287 315 376 255 319 279 353 261 85 258 185 238 279 243 207 205 261 341 279 273 262 206 260 175 181 187 353 297 312 213 219 338 316 281 250 269 281 272 242 229 317 325 432 284 306 327 362 255 292 236 311 282 330 215 284 366 224 620 267 279 215 187 246 245 1037 267 312 110 299 322 419 225 282 274 285 266 217 257 198 245 276 310 221 301 270 260 277 266 498 204 734 244 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 80 87 58 69 68 58 62 70 66 57 77 78 61 59 61 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 92 59 64 60 54 59 66 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 103 68 83 70 485 124 170 103 99 261 72 168 102 89 88 82 100 81 106 98 79 117 99 119 125 164 120 171 71 114 144 129 146 118 102 75 197 62 111 84 210 113 115 284 87 128 133 136 83 90 74 135 143 142 84 90 143 160 112 115 164 800 250 142 88 275 116 136 75 380 88 64 119 88 152 104 161 98 63 121 79 192 123 180 128 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 85 73 78 189 100 58 64 58 68 86 54 77 61 64 71 88 77 54 95 88 95 97 66 64 63 61 66 187 80 70 60 53 80 103 75 53 60 64 81 52 105 57 51 77 66 56 59 70 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 936 684 1069 1075 547 473 324 552 987 983 763 772 249 244 1078 799 558 846 427 843 548 680 906 841 620 687 551 715 1221 466 576 348 514 1089 924 678 847 641 604 865 531 827 751 892 797 771 815 727 1038 566 750 529 1033 571 795 255 960 902 687 584 548 882 253 571 567 408 450 809 421 559 673 441 974 662 590 813 333 1046 637 610 638 329 432 693 680 919 528 710 765 520 1052 985 1079 678 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 69 83 70 63 58 56 56 66 200 53 69 104 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 230 208 361 377 575 269 154 318 241 262 210 379 107 140 398 181 308 236 247 400 236 266 419 259 219 316 134 204 420 330 146 180 276 249 192 312 394 248 246 520 248 247 219 278 351 269 513 343 408 201 310 106 245 215 370 121 239 341 185 128 274 294 146 407 234 253 977 128 225 221 194 253 344 211 285 318 500 324 196 273 209 132 176 224 296 338 205 240 289 275 320 279 415 245 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 93 61 123 90 72 98 159 68 97 92 66 85 93 94 94 109 75 149 123 97 93 110 84 68 211 65 93 70 108 64 155 66 157 89 87 67 57 99 135 90 94 56 121 100 72 160 112 70 109 123 51 79 139 124 75 80 91 76 79 69 203 172 177 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 203 100 7038 6958 73 114 98 110 124 132 122 255 142 210 228 162 111 147 289 65 108 103 178 137 241 200 106 405 89 98 88 338 207 178 125 56 216 208 153 239 175 183 111 101 225 196 73 102 130 5382 10300 300 162 182 169 249 292 284 7657 238 111 119 89 179 191 115 322 95 147 181 71 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 72 57 76 89 53 59 64 84 79 93 56 64 83 65 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 94 82 207 140 135 258 86 114 212 64 124 62 343 134 54 145 158 61 243 365 65 129 86 244 188 394 96 287 283 61 183 74 295 60 64 68 93 67 108 335 62 81 93 287 71 156 205 177 111 103 106 340 266 104 365 69 61 99 290 196 324 447 142 338 246 291 165 338 261 212 116 60 243 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 911 1002 2192 2135 2086 772 473 970 1597 1327 872 1910 167 231 2102 1050 792 1509 455 1268 676 1498 1647 1129 642 959 902 939 1988 610 1588 569 933 1315 996 933 1745 905 1119 2088 797 1024 1126 2245 1928 1722 1390 2019 2122 619 1402 848 1012 1221 1821 254 1263 1741 897 1067 873 1831 255 1087 1276 1064 2673 1264 813 983 990 875 1625 855 1628 1889 1261 1155 1217 1001 629 364 831 1140 921 1565 693 827 1099 947 1669 1194 2000 1086 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 54 70 58 53 68 50 61 79 76 63 69 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 83 86 172 124 164 111 195 115 91 89 83 188 166 135 90 176 122 180 150 128 92 137 78 104 204 216 168 177 136 124 284 167 161 118 147 188 65 88 130 96 203 158 123 154 133 165 129 191 151 91 77 146 71 228 114 179 266 202 91 217 104 121 259 148 92 112 97 143 175 78 105 104 78 164 74 128 116 174 171 99 92 229 110 68 72 94 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 414 168 56 53 182 444 62 243 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 56 134 119 81 58 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 97 60 56 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 713 61 109 8061 11086 12308 16014 4604 124 82 93 582 13518 81 61 247 17976 13239 10227 11578 17393 63 888 100 222 57 1379 16729 80 70 5299 101 9383 10562 1691 79 1132 6048 12169 511 62 63 195 7166 71 13543 463 2161 1738 2881 79 13431 306 15161 77 1067 76 472 932 2474 3344 1392 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 78 72 566 202 164 200 110 58 194 78 148 303 125 247 148 208 213 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 9318 1143 16319 13326 558 3526 264 393 3999 3965 2185 2973 302 240 11582 15318 3769 10476 6221 10012 2443 1298 6233 3806 412 5251 14301 5546 5515 5482 4863 4019 8114 5863 2829 6055 9064 2833 8322 16083 332 6186 8777 11252 1413 9789 5162 2263 9338 10338 3494 5561 8000 11975 9716 347 11891 2911 7856 2195 7595 1441 261 5656 14494 462 680 6314 3334 7825 11214 1914 608 1700 5458 12656 516 7185 10044 4545 1717 261 1644 11707 6817 7926 5353 551 10513 8480 326 1840 1406 1674 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 64 55 81 77 58 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 61 52 90 119 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 80 57 63 64 109 129 108 106 127 80 95 65 56 132 159 65 92 120 124 68 85 109 96 114 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 1866 1795 3714 3745 3027 2624 2617 1901 2864 2200 2043 3395 1683 1620 3923 2010 1855 2365 1797 3555 2135 2290 2732 1792 1763 2903 1979 1717 3418 2282 3366 1947 2237 3051 2697 3085 2341 2361 1880 3664 2293 1835 2588 3355 3373 3630 3972 3492 3262 2268 3360 1731 2778 2953 3301 2465 2194 2473 2454 2265 3132 3172 2160 2505 2047 2702 3784 3116 1851 1985 2934 1959 3500 1876 2972 2750 2021 2472 1855 2185 1759 1679 2287 3063 1772 2795 1608 2130 2247 2370 2770 2088 3335 2212 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 237 567 629 112 495 159 88 130 107 216 897 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 707 3436 1508 1200 472 6784 342 9498 3979 5224 5868 2475 1026 368 1902 796 2105 3660 5259 2087 1375 2314 478 1043 1042 7009 771 10959 7373 1640 9118 5727 435 1047 3261 709 2081 2179 1339 1614 3326 7555 661 1083 6166 2004 1280 5389 492 2958 3078 1272 3092 4664 387 4529 700 4442 1225 1252 289 489 2214 6584 583 877 4087 3798 3374 3831 4271 272 1449 848 4370 3473 6105 930 2758 2375 564 2561 1053 651 3526 3963 6899 4833 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 238 210 552 456 1469 142 393 718 402 300 143 363 275 305 446 248 254 306 237 468 207 248 370 271 149 360 293 238 399 320 389 182 331 295 177 420 393 222 284 494 141 262 248 366 338 467 379 360 476 270 301 220 160 208 444 310 270 348 316 131 352 328 323 501 312 756 1586 284 207 284 345 158 321 169 271 373 1180 297 194 214 191 304 164 389 160 411 260 134 311 288 279 233 365 224 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 304 177 522 425 957 1186 574 399 625 1303 417 233 1009 260 627 288 322 433 340 79 227 808 596 825 348 1023 1223 585 1171 244 136 330 94 263 784 123 835 685 457 445 252 271 577 1427 349 414 143 501 494 410 483 649 140 208 276 247 397 532 476 1047 165 307 186 290 337 479 1216 271 269 429 302 140 298 692 488 240 181 359 481 249 490 690 286 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 111 164 59 138 90 128 55 237 218 452 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 665 505 235 268 193 100 68 174 57 51 83 296 680 1026 681 272 143 84 291 105 221 249 143 286 173 170 54 586 154 122 261 111 286 176 92 182 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 96 610 396 61 64 460 526 79 74 87 323 59 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 193 314 437 383 605 762 342 1307 1250 1032 1289 938 308 678 179 422 298 699 502 355 129 179 290 396 2112 170 1424 588 274 1274 450 122 487 247 391 501 102 397 570 704 842 203 378 1371 735 249 1913 124 1003 549 577 559 1086 192 523 222 303 278 312 204 437 355 756 142 387 448 301 590 596 779 297 491 336 1126 266 518 421 381 493 152 233 305 210 229 972 1552 379 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 99 50 68 659 1060 1293 859 445 140 1236 164 1707 1057 619 1112 1009 107 62 228 213 1574 134 549 1323 132 917 179 125 440 83 1053 67 112 562 367 1421 392 259 189 245 53 1127 1123 52 106 804 82 395 280 126 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 156 113 239 172 1232 106 52 633 86 63 90 100 74 129 134 113 91 140 164 65 63 72 75 81 103 118 107 94 90 146 88 73 193 66 64 100 95 104 84 73 571 963 71 57 137 93 66 619 122 148 99 89 71 216 224 76 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 1012 495 1460 1835 1238 360 994 459 739 385 623 2237 1481 800 1491 347 850 572 748 2025 1634 410 904 1263 1032 551 392 479 191 656 486 1258 1366 1584 457 1565 1890 362 1082 1519 1134 790 1743 2091 818 1610 704 570 1050 615 915 1572 1014 695 1217 984 908 582 580 1763 621 1230 1217 333 1598 1576 1258 647 296 828 826 807 2187 950 692 341 873 1295 540 1861 912 429 1224 1156 843 474 522 620 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 210 297 394 512 88 565 137 590 307 228 298 303 193 220 227 111 189 278 538 429 310 230 210 114 130 419 73 778 387 121 724 581 431 239 326 179 235 153 158 262 654 778 476 530 605 258 448 268 353 362 157 395 313 250 416 120 471 151 245 144 76 339 407 384 215 549 409 290 473 477 73 507 183 281 230 391 212 372 458 162 345 257 124 379 310 402 239 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 119 118 71 107 71 65 156 114 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 1185 2274 1759 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 1008 653 1001 939 272 218 221 192 313 151 257 285 303 198 194 154 330 709 151 394 686 89 555 227 248 466 215 251 342 312 200 422 806 478 372 110 215 186 151 208 294 355 172 299 227 233 156 215 108 405 177 71 336 219 178 586 265 257 260 144 288 98 263 491 346 64 106 102 83 174 610 299 321 753 221 355 158 271 1339 1548 301 74 74 200 503 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 116 126 665 111 291 143 230 171 61 73 78 168 239 105 71 112 209 89 417 901 217 446 143 67 163 179 99 296 110 117 66 205 129 181 213 106 56 57 611 326 61 257 235 405 129 82 168 83 91 216 183 335 310 135 108 131 114 76 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 615 318 149 591 230 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 101 224 80 79 68 66 121 75 81 74 69 100 79 56 71 61 74 58 93 79 123 95 146 83 91 88 76 59 84 81 73 353 123 94 104 113 61 62 84 80 83 65 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 84 95 98 538 57 69 97 69 92 67 71 57 152 141 59 63 113 65 247 252 103 58 57 151 268 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 98 149 86 132 89 160 105 106 75 74 69 77 102 133 121 132 78 165 172 200 77 147 71 82 145 68 74 65 95 105 112 93 145 114 104 137 133 58 96 92 78 108 107 225 70 185 78 95 140 126 177 130 176 124 94 94 143 103 129 57 192 179 137 80 59 74 74 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 335 251 555 817 612 500 519 284 434 905 731 629 435 1134 250 632 1642 1232 314 631 529 639 567 846 434 810 570 362 1177 338 899 953 553 514 621 448 64 1316 411 811 641 471 413 862 1306 459 512 67 430 411 220 845 798 91 1456 472 93 931 578 259 864 495 1666 899 403 132 289 1245 379 1548 358 391 501 390 406 286 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 433 276 242 459 222 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 81 54 51 78 61 58 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 79 119 177 76 155 153 141 66 81 303 168 150 62 88 304 75 94 177 106 71 79 154 412 125 84 189 106 71 98 82 91 142 73 67 103 115 133 58 95 112 68 155 66 129 78 78 66 72 101 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 430 315 506 676 873 709 562 379 645 835 787 743 479 1079 367 562 1480 1243 326 690 564 943 611 1060 630 724 790 703 999 401 918 806 576 578 705 411 71 1081 460 626 867 675 56 642 850 1137 542 592 512 413 336 687 749 90 1313 715 118 1114 596 423 859 430 1692 1001 570 244 308 1265 340 1360 357 480 529 574 579 379 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 297 120 165 54 64 98 75 70 69 176 86 125 65 81 73 54 207 240 62 65 140 89 112 85 93 114 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 724 370 1697 1662 454 510 278 881 1982 851 440 1487 1626 418 1563 503 680 708 244 1584 1304 55 483 970 993 2256 555 990 727 622 1389 653 592 1707 531 1039 1977 112 920 1091 1501 306 743 890 653 1778 399 1327 427 1560 1509 1410 950 714 651 654 895 584 829 1161 160 495 1360 522 667 1109 658 126 440 1510 1172 215 1658 1390 1497 395 570 1762 1138 1758 513 136 1278 801 79 595 495 614 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 2085 342 172 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 61 82 67 59 92 92 76 77 75 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 86 103 70 112 170 112 99 81 117 110 81 90 77 67 58 87 85 89 63 176 70 90 146 61 140 69 67 77 91 85 74 85 87 86 84 132 141 70 95 82 74 116 77 101 117 108 61 76 102 83 103 68 102 56 102 106 115 78 78 76 119 106 73 103 99 95 65 103 96 170 129 95 101 69 104 101 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 32606 12912 34814 33341 635 3548 480 4093 12553 9423 433 1897 2557 213 1371 982 1941 19374 11268 6696 5794 255 12175 1518 873 18381 872 4627 2870 1197 5119 10655 1094 3909 15305 4114 1890 262 924 1107 3254 8842 503 9222 615 1387 1312 20606 285 9943 1629 3847 2186 508 323 9201 754 15579 1400 2485 484 742 4040 2598 407 3419 13006 458 325 2714 4028 473 8853 3801 11225 10863 7685 5023 1299 7047 18659 346 27920 1345 408 591 607 23968 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 87 119 60 70 62 335 59 51 67 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 10733 2426 19878 15312 3888 7410 2514 7494 6193 3103 5449 21576 14093 4323 18142 9894 21295 2411 2888 11145 10943 670 9299 11524 15836 4652 12250 8415 4213 17893 12539 4412 7952 10628 3600 9132 21002 412 15148 18013 11523 2721 10544 10368 6129 21438 17602 4011 5680 7492 11163 10526 8963 6395 6415 3745 9647 2473 14881 15608 2641 4394 12235 6477 6824 11662 5422 575 1900 7670 7208 2456 13981 8049 5252 1600 3012 10740 6471 10532 7601 564 14878 13330 727 4885 3512 2552 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 322 234 263 386 54 196 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 77 67 51 69 65 67 70 85 85 61 56 87 61 88 60 68 75 80 92 64 69 91 87 62 88 68 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 88 128 149 97 458 58 505 85 232 951 138 76 140 65 83 62 125 112 75 250 58 452 282 94 513 100 74 95 78 131 76 83 120 76 102 233 114 55 514 97 123 88 67 81 71 97 84 87 70 113 80 568 69 62 75 82 385 79 104 63 82 134 67 54 89 66 92 71 90 191 459 88 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 169 280 95 287 148 471 514 54 113 441 244 328 449 58 58 333 82 698 443 85 86 67 292 500 59 71 371 92 163 62 501 59 75 74 318 349 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 2115 1804 57 58 86 62 60 92 117 84 63 66 90 65 391 640 57 96 512 166 115 113 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 281 363 368 361 121 223 92 85 114 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 372 329 401 250 8046 299 3967 556 499 306 194 559 275 143 228 126 270 147 221 242 353 161 215 222 219 400 179 371 323 252 500 156 125 268 390 241 263 74 239 305 225 242 218 160 240 356 449 216 221 409 411 325 359 280 137 307 119 143 203 228 2515 5573 268 437 268 271 159 226 151 258 373 2625 314 238 485 112 168 228 219 249 242 118 235 272 133 290 103 238 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 2087 1793 5153 5004 430 6017 279 8689 7026 3630 5379 8538 3782 1389 4961 2096 5043 2318 3178 8417 4592 696 1441 2713 3388 11952 2529 10844 5756 3213 10572 5114 2226 6293 2794 4108 6492 713 3410 4469 5711 4437 2938 5344 5743 7293 2371 6817 1661 5903 4530 6928 3435 5000 2478 4596 2048 3001 3698 2831 465 751 6664 4519 2363 4745 4524 1625 3072 3991 5187 433 6381 4597 6295 1825 4514 5852 3112 9258 1260 1174 3459 2087 786 3920 5148 2765 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 58 54 77 100 76 61 94 101 56 62 156 124 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 117 105 228 331 1415 98 749 153 256 160 164 536 227 85 362 103 161 128 159 283 238 64 133 252 189 265 85 133 94 154 138 217 155 258 104 322 367 70 196 285 208 142 225 210 191 358 86 180 180 183 200 249 222 136 170 196 143 107 198 531 859 1355 141 87 168 318 210 100 165 195 728 200 192 218 121 193 100 230 183 317 284 91 109 171 124 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 80 157 138 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 107 148 106 167 187 261 186 252 396 220 265 199 188 87 157 138 251 79 386 236 420 151 182 98 240 302 194 167 162 254 451 334 169 319 134 268 239 95 203 159 189 380 169 244 325 237 142 245 84 177 170 227 248 249 98 201 204 129 314 241 179 142 75 341 177 165 312 78 129 291 150 126 232 103 470 148 245 144 205 120 201 74 153 193 136 307 299 83 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 79 114 258 107 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 61 62 75 61 101 95 75 184 67 88 83 54 74 89 74 63 127 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 156 193 431 475 194 1185 232 519 897 209 550 87 86 304 78 70 575 267 657 296 303 605 600 119 314 604 717 88 945 66 332 978 332 765 256 701 385 205 288 921 642 151 56 63 79 62 304 168 76 388 270 387 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 1404 1516 1875 2682 19553 890 10056 1244 1132 1071 1920 1340 418 981 214 368 1327 726 619 491 96 882 390 459 1552 210 1390 968 203 1336 1104 89 496 1086 440 676 100 604 436 1612 769 356 2975 1001 387 1148 112 1477 684 563 1119 2475 706 223 1562 177 592 7956 18146 656 578 93 697 778 173 1488 1549 1497 10828 467 433 869 1720 676 668 683 598 762 179 1552 409 114 2016 2319 1859 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 102 491 576 302 409 758 56 316 807 900 508 543 524 99 95 478 743 595 307 122 449 453 93 354 447 78 233 166 223 607 421 85 116 301 455 177 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 73 70 75 69 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 79 101 79 68 99 79 85 75 106 84 75 57 113 68 83 116 80 76 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 190 177 822 186 568 7305 515 9683 2828 2130 10422 3237 589 88 1158 410 2327 472 104 800 352 168 596 541 11594 694 11701 6260 1099 9524 573 99 564 533 637 1942 598 531 1002 1673 209 138 333 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1619.3200000000 110.8095238095 21 100 110.8095238095 False False 92 161 97 102 59 192 136 99 173 84 80 120 105 159 67 86 89 157 66 88 115 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 317 101 217 17806 52 22880 18815 26852 1894 1539 21110 5528 11207 1422 224 726 10662 5167 26382 15044 6735 26547 2482 62 764 1509 12017 13602 2752 2870 23724 22138 8334 2342 1009 1116 19100 2709 282 7346 1806 10831 3883 3319 19322 533 2219 440 2183 238 445 1401 18212 28029 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 109 363 353 3894 3029 581 149 184 177 71 109 407 334 472 251 289 245 248 171 155 214 65 427 358 243 200 89 115 442 245 138 119 355 340 178 77 161 266 202 351 2415 286 121 317 219 2849 200 415 203 103 64 242 84 436 345 382 354 63 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 58 68 70 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 458 252 138 138 235 288 243 83 80 95 106 130 77 351 97 125 72 122 258 87 202 221 67 271 1159 78 173 143 125 79 280 135 347 94 153 490 421 88 73 273 977 75 118 68 89 293 128 159 153 630 731 115 94 146 209 113 634 83 1022 219 128 100 56 68 325 327 147 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 152 81 69 80 51 74 62 58 65 69 61 59 87 57 75 57 76 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 1754 2736 1100 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 190 258 302 13949 18619 4488 8700 16111 1545 565 2033 770 1506 1141 408 480 210 502 555 11083 728 20470 18250 1280 17362 678 429 593 937 936 791 663 1337 1256 8548 428 1699 13611 9410 2286 133 962 6531 279 236 90 168 387 359 1031 13029 133 889 293 466 18259 2123 2701 1301 1255 7747 495 193 1195 2122 441 1507 67 247 5626 8071 736 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 66 75 50 118 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 82 135 50 68 62 62 65 78 106 82 78 79 66 58 50 53 73 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 78 65 62 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 62 56 976 228 976 174 184 146 186 57 83 100 127 103 75 143 101 100 256 82 204 205 250 94 185 58 60 88 137 91 313 115 75 198 76 69 205 75 166 86 119 197 92 92 72 172 83 751 1412 289 231 111 112 241 175 109 129 662 68 244 142 64 142 96 91 86 346 148 342 173 156 65 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 223 99 55 146 65 66 65 71 84 64 50 98 98 485 79 55 344 147 73 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 533 416 686 830 103 659 112 878 612 507 482 61 92 1078 373 144 784 208 443 397 672 595 497 603 268 417 268 944 198 932 629 283 833 665 321 375 221 478 659 423 509 405 768 804 208 372 934 856 278 745 450 702 424 394 76 607 675 380 549 214 600 308 556 103 601 410 460 594 506 953 683 693 663 463 451 456 438 59 632 584 454 580 328 595 596 364 643 655 893 493 101 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 654 439 525 782 317 102 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 67 80 11199 5344 124 137 102 316 64 56 111 71 67 100 218 99 153 119 91 92 69 82 92 106 74 66 130 87 212 214 98 79 92 59 219 70 139 53 3381 8627 63 129 169 150 76 63 4261 92 341 107 92 95 102 85 145 171 232 250 103 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 181 105 71 73 89 91 98 69 54 143 218 82 71 63 66 71 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 400 221 226 345 268 105 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 54 57 96 82 56 74 73 130 101 76 87 73 72 53 80 107 87 74 58 83 82 66 103 90 115 108 78 69 85 98 84 65 102 130 55 55 97 146 63 58 67 60 74 65 91 143 106 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 631 236 114 393 209 107 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 158 156 163 776 124 689 341 365 282 658 213 136 166 129 124 301 151 165 88 145 78 94 148 449 225 156 116 397 245 180 320 133 215 127 194 137 216 275 211 273 150 532 201 487 125 275 268 228 155 495 204 115 64 349 95 139 341 755 162 114 273 181 84 359 393 257 245 403 214 151 664 246 135 213 251 131 96 183 148 81 314 265 490 324 108 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 102 135 211 205 75 114 134 115 290 206 147 177 184 91 125 141 108 98 79 237 130 85 179 141 81 94 134 274 80 199 218 146 183 164 302 155 237 122 100 330 112 134 218 116 136 114 142 153 231 139 149 204 93 93 135 134 119 106 138 334 178 74 501 120 152 93 140 105 286 166 63 93 175 85 110 170 380 160 87 485 169 179 153 109 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 61 210 105 298 79 240 165 56 67 139 544 443 296 71 157 162 226 80 76 142 88 198 59 65 155 52 70 65 95 110 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 1956 1172 67 102 124 77 71 58 62 64 78 96 129 75 117 100 1253 1914 60 111 90 961 141 93 64 72 103 105 69 111 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 91 208 153 272 120 60 112 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 714 515 1704 947 79936 418 285 55542 339 486 429 442 98 74 102 398 364 224 271 280 849 317 665 578 290 827 333 271 797 309 559 200 414 444 197 257 574 672 613 742 401 198 464 164 452 366 347 103 423 675 269 323 234 214 778 279 269 535 408 184 637 507 416 50838 76610 383 349 519 406 266 219 247 351 234 52520 861 422 685 632 99 271 342 282 521 855 229 1218 399 336 244 374 803 113 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 66 360 165 92 293 90 100 114 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 10925 5780 19342 15907 3957 5414 3190 4108 11478 5901 4563 24918 17975 8395 23274 9011 13974 4446 20794 22690 19542 4348 12148 19539 17439 9759 9092 7311 3897 12963 8390 19490 13318 22121 5067 22803 23382 1751 19251 22486 9403 17698 16263 23319 4829 25413 13505 9746 12931 12169 8579 23853 9392 3733 13393 20895 11616 5761 11835 20485 2408 6082 23479 4458 14465 21983 19942 3403 3052 11863 5763 2944 22980 19613 11392 5060 20036 24921 8023 22979 6740 2784 19128 14828 5066 3698 3024 4439 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 4449 10228 7990 8506 284 6600 305 6585 6613 6498 6580 10502 6908 322 6967 3824 7163 9294 8128 11217 9516 10935 3429 5940 4179 6326 3424 6775 6354 6464 6251 6910 647 5848 9492 4675 7371 11110 6911 6705 6380 8150 815 10250 6593 10771 5725 6724 488 7677 6456 5772 6590 6381 563 10063 2915 8034 5265 5772 92 367 10803 6415 493 4831 8274 8441 6488 6979 6319 214 11421 4554 6502 9275 10182 6264 7545 11220 2239 10042 5514 4700 11325 6476 6377 6451 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 8963 100 4438 78 4548 4735 4263 4369 7187 4637 4774 4792 4575 7167 5303 4741 5044 5027 4702 5110 8336 70 4227 4473 4037 4709 4853 4249 7328 8790 4498 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 75 75 75 55 50 109 69 61 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 66 217 99 53 119 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 712 247 1324 671 120 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 480 345 502 610 2809 275 1033 868 776 951 519 817 413 131 499 120 454 237 593 605 577 512 282 278 287 1903 149 539 330 126 1145 1511 324 288 170 204 551 299 345 271 822 837 296 546 713 602 235 877 374 1394 382 268 671 807 374 544 167 630 83 242 381 2009 832 105 289 410 561 935 735 540 481 964 763 419 499 444 352 527 278 739 152 532 433 118 501 1017 1388 427 121 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 65 67 60 60 71 65 51 62 55 122 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 215 211 694 348 2154 315 1107 1907 8006 5862 3725 4956 363 130 2167 206 362 350 78 81 85 85 395 171 1370 8452 146 639 327 248 1700 335 270 354 167 259 501 92 1631 1844 747 248 99 5437 3350 274 2913 186 7394 533 234 629 6122 307 81 158 301 201 524 1033 1871 169 149 202 413 172 202 2121 874 459 697 200 222 6770 180 359 410 117 200 192 445 315 165 4322 5087 323 123 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 82 149 120 65 64 146 92 77 169 141 52 140 114 72 75 166 101 75 96 112 62 88 82 113 118 74 67 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 131 180 532 173 1476 278 1122 1595 7178 4937 3474 4054 221 99 1699 114 296 255 83 369 1201 7088 91 558 289 206 1349 189 186 246 120 146 268 1325 1558 535 167 4959 2639 202 2563 135 6477 437 158 522 4937 236 63 80 219 137 339 957 1833 159 143 321 101 138 1757 750 343 805 146 6101 253 243 345 89 122 149 300 159 137 3550 4234 251 125 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 121 69 103 147 6011 107 5233 138 120 105 134 84 74 110 63 119 105 199 65 69 219 98 90 174 294 105 80 222 70 116 120 120 89 193 96 55 182 199 69 99 98 88 4492 7545 169 204 71 100 485 155 90 64 3206 166 232 66 70 86 107 150 387 67 223 125 208 72 126 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 1599 80 70 2105 3117 1279 67 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 481 573 278 80 402 128 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 267 303 892 398 3385 78 2464 1869 8164 6014 2195 5122 309 82 2364 126 201 264 412 284 200 251 451 282 998 8266 76 170 1535 366 429 441 118 325 753 463 1469 1206 994 714 411 296 4412 3099 176 2468 415 7213 386 475 1141 5009 631 274 103 327 167 931 2766 4120 307 714 422 263 787 1859 867 966 1694 421 309 5519 188 200 267 629 365 192 657 572 452 866 4083 4615 367 129 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 117 156 272 691 429 78 528 484 101 3142 3004 271 1920 167 132 77 88 146 1373 437 596 452 119 556 127 93 92 121 292 1435 1694 467 100 3155 2421 136 999 71 371 291 2853 290 103 249 614 925 182 367 69 103 1422 507 401 372 210 104 199 85 134 232 113 95 128 80 2100 3109 104 130 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 57 87 57 85 79 92 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 131 70 208 59 144 261 108 654 162 150 92 83 246 130 62 99 76 55 83 391 203 181 141 100 104 144 63 200 102 80 118 87 68 79 799 70 121 107 66 132 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 423 319 180 1038 835 168 659 294 116 974 175 79 52 158 117 86 504 347 264 969 104 641 100 380 582 234 65 246 520 87 494 537 133 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 79 60 60 112 94 100 69 98 97 65 83 73 73 146 94 95 72 67 110 73 79 76 64 58 80 78 101 62 63 68 85 55 71 134 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 117 69 101 115 242 72 70 95 80 64 96 67 59 72 99 73 59 61 139 122 111 59 73 97 80 56 63 135 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 82 75 199 61 176 136 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 64 94 63 76 62 73 64 108 80 68 56 109 133 67 74 73 98 63 80 115 73 66 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 740 340 209 518 461 222 187 318 589 167 288 60 261 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 141 83 84 143 88 530 110 102 89 112 139 104 71 94 64 190 113 94 66 106 132 92 149 83 65 63 145 70 66 474 56 68 88 73 82 194 82 139 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 65 90 89 337 75 101 76 51 191 80 70 96 72 58 56 71 342 140 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 109 75 310 130 87 149 124 119 205 166 105 67 119 112 71 69 70 91 82 242 152 72 70 173 120 79 82 72 154 126 111 96 95 159 129 170 136 128 123 143 80 106 74 98 143 106 110 140 83 124 197 87 204 99 121 194 72 81 62 151 199 109 141 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 495 1578 1128 784 408 3144 435 5443 5952 4321 3591 1126 1642 67 844 574 932 2023 4139 758 652 889 534 594 451 8444 494 4538 3387 1212 6091 4687 279 538 1871 555 1456 806 877 694 3197 2720 298 675 4131 1302 987 4912 166 5029 3019 454 3815 3526 156 1808 420 2448 640 1454 91 430 962 2953 143 575 2190 2117 1908 2916 2869 109 916 520 5253 2009 1754 516 2652 637 178 1165 474 572 1937 3035 4514 2689 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 495 373 805 640 2712 516 2186 87 179 159 85 97 163 144 66 96 277 408 491 393 346 166 578 108 129 89 174 511 329 257 106 267 170 393 374 285 255 113 89 136 777 239 163 109 185 203 82 82 363 111 94 246 431 141 412 204 151 2243 3997 464 361 329 352 485 110 189 98 1849 351 112 207 370 687 265 116 312 854 997 221 195 120 164 308 143 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 167 148 85 75 54 69 75 106 113 69 74 95 112 93 144 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 263 510 226 187 532 145 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 143 132 383 201 298 701 150 112 136 541 89 298 62 97 133 182 151 214 157 75 233 209 155 155 112 1038 695 236 98 148 86 136 270 85 131 87 132 146 106 126 301 729 162 86 225 70 87 441 178 129 93 76 182 218 124 208 174 276 284 711 114 84 333 147 124 272 157 109 277 59 177 146 237 242 125 198 210 185 203 204 72 84 93 189 146 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 94 58 107 61 102 117 131 77 72 56 79 85 56 82 118 68 72 71 57 65 103 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 98 77 136 155 70 156 80 160 307 233 129 174 104 123 63 66 167 221 180 67 66 89 100 430 186 118 83 183 222 88 114 139 158 73 67 78 166 193 133 171 139 296 66 236 129 138 104 153 79 151 63 98 58 116 190 80 133 165 90 113 174 189 114 138 219 86 178 150 100 247 83 88 118 64 172 190 117 148 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 1472 3641 1366 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 61 151 394 131 90 238 90 97 166 203 121 251 109 148 76 152 88 234 80 117 172 121 209 70 93 141 98 143 103 122 144 137 98 108 92 92 59 125 198 104 150 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 805 961 795 1233 669 899 488 1080 829 694 673 766 504 75 613 389 470 701 2033 1355 998 347 407 917 171 1722 230 1234 680 356 1381 2178 79 291 267 421 1267 425 325 212 1199 2754 123 750 858 611 514 988 184 792 468 300 1041 743 110 1300 228 1018 348 787 533 771 901 338 138 500 1560 458 889 1025 1085 428 678 462 456 876 1361 434 646 1420 330 912 983 564 487 754 1328 937 151 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 51 69 249 64 83 420 79 57 197 50 71 222 101 444 152 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 98 62 74 154 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 270 186 409 402 145 155 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 331 489 1265 901 1820 603 586 943 497 666 404 1155 174 450 992 392 234 453 328 935 748 620 468 571 400 940 292 590 1214 726 1143 354 697 948 640 661 698 840 417 1143 619 394 835 865 1080 702 883 984 1125 659 712 310 607 689 1115 436 636 497 688 631 707 767 433 762 606 922 1395 770 596 382 718 502 690 359 1023 484 482 860 347 762 357 245 419 777 384 437 566 261 694 824 657 591 1127 369 156 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 9465 12991 14636 14811 7812 3429 7706 4935 5088 3535 5083 3524 2870 334 2453 922 2262 13787 4083 3207 1893 1212 7244 2936 1736 6818 966 5892 2970 1828 5270 3619 879 1974 14538 1770 4479 1120 1661 2449 4809 4234 1023 2712 4842 3508 1563 4320 458 5114 3880 2189 3555 3930 683 2331 1890 15223 1348 2893 3385 9307 2562 2740 609 2154 2962 3311 2386 4460 3301 8076 2965 1592 4651 15332 2237 2592 2861 2815 9366 1349 13182 2491 4104 3694 5403 14930 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 109 78 105 541 266 214 216 130 137 138 79 67 105 97 62 62 253 102 229 115 70 92 53 90 91 136 87 81 129 177 185 181 84 171 79 79 85 581 62 82 90 105 145 67 81 217 64 117 83 62 74 123 73 105 119 86 159 255 158 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 75 929 694 70 73 60 53 80 63 60 89 51 644 1511 589 70 68 76 80 159 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 79 61 54 52 67 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 98 159 383 262 288 382 642 511 479 215 83 201 119 547 446 345 123 118 938 408 243 108 383 558 389 151 398 84 129 169 255 596 439 450 212 683 549 190 431 244 233 378 86 81 148 322 646 400 228 358 443 247 225 224 283 927 348 616 64 431 413 159 426 83 289 435 129 161 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 2433 1916 4390 6661 3676 6036 17679 16569 7049 3268 2256 2688 697 2019 3558 16697 14152 10872 2097 3399 1526 15293 730 6705 3950 1232 6000 16020 13317 3212 11682 979 1490 2104 9263 17634 14160 6548 3109 1071 17618 16056 3609 14128 8707 5615 14011 1613 4502 1201 4568 12392 3264 11552 16081 3526 5552 6265 15982 11056 16439 2973 13523 14704 6683 14234 2116 4702 548 4458 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 127 167 122 100 607 353 296 160 106 95 139 164 196 101 178 157 80 187 229 122 194 100 564 323 113 53 79 64 79 436 59 51 86 120 87 108 60 316 99 93 138 170 93 77 122 407 603 163 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 87 255 136 374 63 82 66 60 85 93 376 335 79 315 69 88 98 88 105 86 57 101 101 775 70 223 72 86 59 82 126 512 67 77 76 87 61 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 98 117 95 125 150 79 69 54 84 203 143 99 163 75 88 92 94 162 102 137 108 90 68 56 142 78 75 63 64 81 74 61 105 83 76 138 150 165 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 140 121 75 78 104 89 92 212 108 117 118 104 89 87 64 154 79 149 63 77 103 71 68 93 60 105 93 133 67 114 189 169 64 78 76 84 151 65 175 80 108 72 95 77 97 103 92 74 81 72 109 64 61 104 84 70 50 68 114 236 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 104 122 117 105 155 113 84 83 86 62 70 191 113 120 62 150 78 82 74 82 51 90 71 175 81 127 86 66 76 154 92 65 69 89 90 62 109 73 105 76 109 128 193 167 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 70 71 121 76 70 68 71 52 98 77 52 83 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 592 119 441 534 524 169 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 1427 1073 1605 2663 1750 1643 966 967 1705 2566 2069 1867 1737 1612 257 1696 498 1219 1940 4201 3289 2535 336 1340 1045 1106 2842 1124 1667 1311 976 1876 5287 873 1627 1544 1512 1723 815 983 1402 2346 3366 1029 2933 2120 1697 1043 2853 303 2190 1524 1712 470 2124 1828 1026 3965 1060 1783 412 1074 1144 920 1750 2807 1262 635 1873 4720 903 1483 2263 1570 338 3444 1386 2434 1287 3843 1896 1267 3495 1032 440 1915 1119 583 1574 2003 1942 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 68 110 56 171 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 89 137 131 73 100 141 83 116 58 152 65 133 1013 80 96 52 217 125 172 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 61 159 123 68 69 78 166 232 130 56 74 84 188 65 56 57 104 67 60 64 59 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 16645 15685 16731 15583 13830 16454 6570 15178 3476 10737 14040 10238 7492 3071 9067 14137 4064 13850 16354 6640 16143 12965 10705 9770 6993 9234 13091 11875 14948 9638 13953 16279 6174 16701 14865 10281 11749 8907 14506 10146 2723 6579 6014 8941 14936 9011 11614 16531 13719 11290 12324 8944 16452 10542 12223 5111 9856 75 3919 15727 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 930 2646 135 4300 2571 2144 8951 3838 679 2841 375 1199 1502 1072 746 323 1544 5043 404 4902 2759 630 4227 1441 1111 1027 654 1427 2279 1399 1888 946 8223 3562 589 3372 2263 1158 1286 890 7165 1133 261 601 519 94 382 957 2014 986 1189 4515 1566 1261 113 1373 1015 2390 1102 1331 455 1120 333 5565 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 74 95 54 86 71 77 176 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 239 414 327 253 2977 1333 99 1200 136 218 98 581 521 538 328 101 426 183 152 249 76 574 867 162 218 121 2659 1359 65 412 235 90 157 99 2317 147 101 79 265 148 167 1443 187 128 165 139 321 127 166 74 112 2018 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 67 355 288 313 521 178 178 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 57 62 70 88 76 179 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 298 242 193 410 152 180 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 200 88 252 125 77 93 98 73 82 72 151 114 70 53 155 76 96 151 95 61 107 51 90 62 62 172 248 73 82 95 96 95 60 83 63 114 112 181 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 209 172 503 491 301 388 402 337 1118 631 439 237 404 73 327 394 581 574 397 293 313 245 344 686 115 628 257 172 532 521 398 314 257 265 511 307 302 614 620 539 594 659 785 600 129 575 246 302 525 323 396 695 341 442 264 258 189 455 356 236 450 220 620 359 803 827 485 649 194 481 255 330 399 363 495 250 381 367 274 339 658 1010 374 182 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 736 413 212 1015 345 183 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 68 82 71 56 74 65 53 58 184 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 862 846 396 1191 572 185 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 86 103 107 65 100 60 81 103 114 86 69 80 105 70 85 88 78 70 64 68 66 57 114 75 84 84 90 95 80 79 104 130 67 76 91 106 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 211 108 115 253 113 187 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 71 219 98 188 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 947 247 55 60 484 1438 738 190 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 78 147 103 103 194 53 131 131 191 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 302 232 112 174 71 98 52 166 86 178 160 91 234 257 102 192 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 98 82 103 72 72 69 92 59 77 62 119 193 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 70 72 228 182 106 81 110 93 106 88 65 104 127 146 197 80 87 61 113 73 129 69 98 107 58 60 109 56 100 65 118 134 170 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 61 76 61 145 71 75 112 74 82 65 96 129 83 93 68 65 82 102 77 94 108 79 57 62 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 5670 9960 12129 11238 2152 11738 1443 8188 10588 9294 10485 12860 8353 2052 11178 3301 10963 12208 8519 10834 6605 10443 8324 5295 6746 6016 4081 7540 11189 6898 7815 7619 5467 7763 12083 6491 11340 10728 6254 10207 11211 7759 7172 7678 9275 11974 6191 11177 3327 11444 12636 10120 11991 10517 4388 9523 5769 11549 5345 7990 1511 3382 9771 11557 3977 9404 6069 11138 11932 12017 12125 1141 10675 6247 9645 11582 5973 10294 11057 9463 4940 12063 10827 6845 11515 11535 9510 11970 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 79 85 94 98 78 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 93 73 83 67 74 72 82 59 62 72 53 198 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 71 70 93 53 50 199 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 74 54 433 101 119 65 437 223 121 83 463 111 105 304 269 94 321 67 95 200 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 59 50 92 96 161 97 186 154 92 231 80 165 100 86 90 93 201 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 62 92 97 122 63 135 154 68 94 94 92 100 90 115 137 73 89 74 173 202 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 86 63 77 74 79 203 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 667 519 402 1673 610 204 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 73 79 1307 88 886 138 185 140 65 86 123 101 62 281 180 126 138 177 79 91 50 83 85 74 75 165 155 71 79 66 95 78 957 2269 52 85 60 94 98 103 765 70 176 71 106 77 69 111 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 65 195 50 67 83 182 168 55 81 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 52 59 62 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 202 104 129 397 148 208 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 158 84 177 90 68 157 113 89 172 143 198 80 148 122 76 146 102 112 94 158 93 62 134 97 52 152 95 80 107 85 54 167 90 122 141 75 69 91 65 71 163 209 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 103 105 51 108 104 68 57 63 51 95 99 134 121 54 210 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 481 214 61 128 79 192 111 73 72 99 71 51 88 260 792 57 91 123 85 57 109 64 101 211 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 67 81 73 124 57 212 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 1054 4086 1462 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 285 183 159 718 246 214 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 52 72 73 65 110 70 63 215 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 81 60 108 132 107 123 73 69 64 88 94 51 103 71 110 140 105 99 115 70 73 88 87 105 83 136 74 58 112 82 72 121 87 110 78 216 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 350 117 127 550 226 217 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 170 106 641 169 119 65 388 132 128 162 87 155 78 64 210 243 134 366 305 156 235 1213 103 140 159 63 373 120 69 226 150 124 271 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 942 1297 2150 2287 9218 6860 1263 9435 9577 10057 12956 5246 1154 1090 2292 1412 1266 1440 1116 4432 1184 11066 2262 982 1229 1478 1113 1027 13903 1324 11130 9710 2006 9138 14734 1693 1458 1267 1150 3120 1145 1186 1192 1397 12835 3722 2700 6199 2803 1282 8594 1250 10071 1589 2652 1745 1968 7291 1781 9900 1628 1512 2053 3095 2810 6876 23898 1462 5868 1097 1222 11107 12375 2013 1439 4811 9581 1123 910 10770 1080 1319 12551 1989 1185 1864 1089 1264 1357 2215 13257 2117 6828 1275 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 12452 2570 18228 17708 2307 6588 1788 2096 6219 5761 4479 5235 2034 1807 15651 19756 6514 14667 9182 14691 4371 2520 10286 5890 1895 7745 18832 7748 7159 7664 6422 7461 10710 7516 5805 10447 11353 4719 11624 17948 2079 9162 11731 15812 2561 14648 9419 5518 12129 12466 6679 9419 11713 18096 12370 2202 14104 5285 10059 3486 11485 4726 1668 8284 16875 2814 3096 10860 4875 10573 16427 3223 4099 4553 7742 14825 2744 9562 14042 6652 4066 1925 3821 17510 10245 12214 7294 3293 13337 11009 2351 3787 3631 4219 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 173 227 182 124 2303 606 150 697 94 127 412 96 132 132 228 130 190 138 129 235 171 105 108 186 295 122 184 165 119 169 71 273 140 97 688 252 103 164 166 146 301 117 98 201 90 174 134 142 131 246 337 160 472 472 93 187 112 127 160 227 246 318 520 96 136 407 1192 395 255 152 296 216 235 140 106 137 487 127 133 205 125 127 218 223 147 124 186 406 81 114 116 135 121 176 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 2370 2234 4455 4406 3807 3258 3330 2339 3594 2644 2426 4078 2156 2039 4884 2529 2336 3040 2425 4476 2724 2845 3425 2224 2226 3700 2449 2121 4032 2963 4300 2422 2906 3659 3379 3714 2881 3156 2340 4503 2932 2258 3144 4046 4200 4491 5116 4333 4081 2869 4085 2225 3398 3935 4047 3355 2639 3185 3016 2799 3876 3999 2733 3416 2639 3310 4912 4053 2217 2486 3702 2471 4707 2376 3693 3500 2648 3033 2334 2660 2280 2260 2742 3796 2162 3515 2111 2634 2907 2991 3538 2680 4108 3033 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 79 84 230 78 70 93 127 105 98 292 79 79 107 80 94 78 51 88 72 88 65 105 92 86 341 90 98 54 134 85 95 98 61 111 98 83 77 113 67 315 77 57 117 92 63 107 72 83 82 70 68 76 83 87 144 109 111 135 86 90 126 90 61 87 149 110 92 77 88 68 157 111 134 139 93 167 129 463 61 223 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 628 2003 1311 2642 1607 4144 2069 6754 3248 2876 4363 2181 1640 1498 1653 481 2465 2058 3568 2984 1168 1149 1480 743 769 5423 733 7519 5573 923 5866 3197 1321 1490 1689 1096 2730 1242 670 773 2414 6036 1674 2681 4821 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2433 1859 886 1513 4668 3925 4657 2050 6941 8672 3951 7032 1193 681 1843 1252 1550 4449 579 5421 4299 2904 2160 1250 1214 3919 8453 2470 2777 857 3173 3148 2143 81 2752 4033 825 1125 1445 1668 2153 3257 747 925 2961 6683 1098 1847 1092 1505 2310 2884 7332 558 1870 1953 2605 1944 1393 1801 3939 2851 1719 1120 2242 2939 1028 3076 4612 2002 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 61 62 56 130 207 64 89 187 80 72 123 85 69 78 105 148 80 67 56 75 90 72 342 137 74 319 66 82 612 227 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 63 66 69 449 478 104 253 787 175 426 102 127 81 64 163 79 91 77 230 604 961 64 565 186 102 66 70 131 62 60 144 250 58 72 164 98 91 289 217 172 75 79 264 156 72 145 88 78 69 306 393 97 534 125 118 93 108 229 112 243 64 197 69 152 73 135 57 82 69 88 58 155 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 116 97 88 56 70 58 56 68 70 67 54 71 75 90 70 69 82 78 62 83 86 79 78 52 68 110 59 82 107 77 83 70 71 90 69 50 78 63 79 67 83 70 76 81 83 104 53 132 90 77 71 229 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 64 55 81 60 79 65 100 83 68 65 63 77 71 58 87 230 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 175 213 306 231 1228 748 612 1251 1229 837 852 678 221 205 439 98 309 188 1358 258 225 290 297 217 242 1857 99 1258 830 218 1206 1044 150 347 129 305 279 438 310 333 475 1665 207 295 909 446 172 1672 215 1156 443 367 77 343 736 140 1171 145 249 81 160 184 519 1002 304 709 486 325 1555 653 385 433 500 634 311 306 1151 154 75 1045 342 229 329 170 1177 250 132 292 655 944 281 231 1317.0600000000 77 231 250 94 1309.3500000000 1321.9300000000 12.5800000000 93 5344 1.0000000000 1 1 1317.0600000000 912.3191489361 94 100 912.3191489361 False False 887 405 1228 1727 1271 568 70 877 649 646 376 661 76 78 2240 1476 874 1269 361 815 509 745 1818 1680 399 867 1374 1058 465 339 779 454 636 689 1187 1516 1413 472 1445 1621 331 1016 1381 1223 742 1893 1938 781 1478 625 534 1308 664 970 1434 61 875 688 1076 864 915 611 92 548 1607 585 1492 1424 410 1421 1648 1259 743 331 817 671 840 1927 906 650 303 78 850 1534 484 1878 909 440 1132 1077 745 392 498 639 232 1333.0700000000 77 232 195 94 1322.6900000000 1336.1100000000 13.4200000000 102 5343 1.0000000000 1 2 1333.1800000000 100.0000000000 94 100 312.7127659574 False False 198 209 417 218 1489 222 186 461 288 347 148 396 118 105 306 196 245 234 126 265 216 261 307 284 328 387 165 260 478 367 333 145 268 431 230 319 338 281 219 431 438 232 297 307 533 331 343 337 489 277 287 167 212 194 469 129 247 290 290 243 239 235 145 376 241 396 1435 274 213 429 232 183 331 189 376 191 899 384 138 254 157 94 162 241 260 258 209 363 285 328 523 319 495 207 233 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 51 63 92 59 74 84 62 64 75 76 81 71 79 56 54 61 65 121 77 68 68 59 77 103 52 60 72 51 63 105 76 59 77 65 66 80 234 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 849 505 810 763 230 96 151 127 216 102 138 234 273 215 190 141 266 598 104 322 534 79 398 229 201 251 189 52 211 485 316 189 352 635 361 332 70 207 187 118 135 231 287 123 260 208 77 148 181 162 311 64 130 77 292 244 163 463 78 202 236 173 166 319 211 468 248 82 120 56 154 812 268 257 586 237 357 131 254 1040 1261 217 89 93 195 413 235 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 58 87 90 546 129 328 98 227 145 63 64 64 71 102 189 110 79 92 189 72 315 817 267 453 92 69 67 164 83 89 81 231 109 99 151 219 149 84 163 187 71 341 254 184 221 368 124 60 171 72 80 184 155 326 272 73 130 102 136 105 236 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 474 175 55 82 63 86 72 69 72 62 54 72 84 117 464 70 239 53 69 64 237 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 67 94 110 61 102 80 55 114 86 62 57 109 71 51 59 86 52 50 103 64 88 85 75 114 80 63 72 66 60 116 61 84 75 236 69 82 98 61 166 113 63 107 54 62 58 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 137 99 88 421 69 69 92 81 131 466 142 75 84 91 131 74 73 79 71 94 59 199 71 108 107 77 81 99 121 71 77 100 127 133 113 89 161 117 89 178 103 109 59 96 96 60 118 69 65 235 79 118 223 106 61 87 88 124 74 81 73 87 87 104 86 111 164 295 65 239 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 88 126 89 141 53 75 146 81 64 112 83 82 133 118 97 73 101 79 82 97 173 183 113 92 97 88 63 61 115 108 90 102 58 77 107 73 105 79 132 54 94 113 71 89 74 183 126 80 92 83 207 77 153 97 65 92 71 98 101 101 94 108 81 80 100 240 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 61 55 77 82 51 59 56 161 56 58 64 70 65 70 241 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 51 50 69 91 54 80 57 66 67 62 242 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 338 281 565 798 91 640 73 521 555 286 452 64 972 703 783 453 1150 256 645 1762 1363 358 715 542 673 608 811 348 865 598 395 1200 368 948 962 571 551 698 483 85 1363 432 849 718 505 459 917 1395 494 547 93 464 462 212 876 807 61 1667 481 122 970 591 302 890 506 1746 1013 420 107 59 328 1422 411 1730 365 419 516 394 428 297 243 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 345 233 63 81 94 179 411 59 150 244 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 60 110 86 92 79 55 66 96 126 77 78 68 65 55 75 115 54 60 57 64 62 81 61 107 53 76 245 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 92 128 132 86 130 220 172 188 103 73 62 138 379 187 148 103 102 373 91 86 116 228 97 126 99 76 136 504 160 128 94 175 126 75 92 111 156 139 140 81 182 188 75 62 105 126 77 206 80 193 83 110 127 89 110 57 100 101 129 246 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 458 295 536 699 933 819 605 377 642 833 817 842 491 1132 368 549 1539 1258 317 746 578 917 622 1064 688 774 725 714 72 1031 408 924 864 474 622 723 434 85 1199 505 654 867 741 631 967 1138 58 561 595 73 483 440 343 712 834 1349 680 236 1239 631 89 466 817 491 1650 1045 503 202 304 1383 298 1361 369 78 443 523 569 576 439 247 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 51 52 81 53 65 155 248 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 102 61 142 74 91 59 81 104 86 64 113 136 101 78 66 72 76 89 67 165 75 97 92 112 56 124 102 127 119 249 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 538 284 1285 1138 349 343 215 623 1244 617 311 1038 1146 302 1157 376 465 504 157 1135 940 313 742 747 1517 406 694 579 450 928 482 439 1226 389 728 1444 97 666 760 1142 224 583 594 466 1255 278 1076 332 1204 1225 944 669 560 451 489 638 413 576 843 117 432 1141 381 488 860 462 158 349 1058 895 215 1142 1043 1052 278 466 1308 800 1337 395 127 920 566 425 377 505 250 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 85 65 84 75 60 69 58 63 56 65 61 103 61 82 64 61 73 80 64 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 64 71 68 54 74 62 58 69 63 70 69 64 80 71 71 353 86 58 65 87 67 75 80 70 58 56 252 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 58 56 63 60 82 60 65 87 56 53 79 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 221 92 182 88 159 119 77 134 62 78 92 81 134 65 68 103 1525 267 144 67 121 134 124 65 85 64 121 55 254 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 79 75 137 75 111 112 107 92 85 80 87 111 69 70 83 81 77 94 79 74 78 66 70 107 91 94 76 70 60 115 61 75 76 58 202 72 73 92 69 96 78 79 69 80 55 76 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 29555 11730 29634 29035 657 3185 63 486 3832 10836 8333 427 1833 2507 180 1164 938 1687 17914 9586 6005 5225 237 10731 1501 827 15947 814 4282 2948 1056 4562 10031 1085 3716 13750 4088 1633 306 933 1069 2963 7483 507 8403 600 1232 1190 19912 295 9682 1732 3515 2053 442 323 8412 747 14651 1220 2342 511 854 4663 2236 391 3416 11702 455 326 2555 3843 457 7471 3861 9982 9862 7144 5417 1105 6801 16466 290 24392 1142 372 539 565 24179 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 62 114 289 65 53 67 257 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 82 67 74 121 57 96 80 68 83 67 64 61 83 101 51 54 57 59 146 111 76 74 66 60 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 11256 2674 18916 15428 4626 8085 2582 8831 6328 3386 5816 27082 15933 5335 21027 11220 24979 2642 2977 12365 11917 766 9534 14438 17803 4577 12904 9378 5508 19858 12571 4858 9907 11416 3734 10366 20429 434 17146 20391 13936 2754 13439 11422 7218 22510 19078 4801 8397 9819 15155 11362 66 9626 7195 6954 3935 11057 2811 15998 16512 3008 6179 18035 7190 8055 14528 6004 771 2288 8267 8160 3303 14175 10393 5368 1801 3346 14783 6993 12389 7756 697 14738 13730 826 5513 3691 3074 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 98 148 113 101 80 63 124 72 70 79 73 59 124 53 110 95 61 76 86 58 103 58 74 182 324 54 84 151 88 102 72 60 260 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 97 82 345 75 134 74 75 76 61 79 67 64 112 74 69 80 62 66 61 67 78 93 80 71 57 52 60 83 109 311 67 63 56 191 55 62 86 261 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 747 564 1405 1586 963 729 526 773 936 856 526 663 342 406 1595 753 560 902 636 1548 762 790 1116 732 536 1101 767 810 1032 891 922 523 946 834 797 969 930 873 680 1277 601 729 917 1119 1187 1145 1317 1171 1356 737 928 507 751 974 1206 453 779 972 628 685 959 988 473 1083 850 888 1260 1022 429 660 905 713 1116 429 906 1032 622 856 602 752 626 242 706 985 686 1128 745 556 922 823 864 638 908 862 262 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 67 50 74 52 57 92 74 64 263 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 67 292 282 229 227 132 530 537 61 108 59 131 80 74 65 413 266 431 460 77 52 96 51 72 70 60 80 97 397 75 129 852 540 82 55 127 59 57 76 456 85 489 59 59 481 106 59 221 61 539 78 60 110 77 422 282 68 264 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 61 91 2836 72 2155 141 86 218 77 79 57 84 80 61 72 251 235 69 67 66 76 91 66 51 64 64 136 81 110 92 92 76 58 460 1201 80 62 72 117 54 72 58 889 122 101 56 74 85 59 55 87 265 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 361 341 273 328 5587 354 2466 602 638 426 257 534 276 173 321 105 301 203 238 302 349 191 201 336 263 552 190 473 616 310 575 167 216 317 289 269 351 100 264 307 344 254 246 161 378 375 368 568 267 598 453 277 348 317 204 281 188 195 287 310 1959 3158 552 579 278 268 270 165 241 335 330 1993 373 349 520 336 211 381 315 303 208 161 222 289 120 386 406 357 266 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 1527 1274 3779 3399 291 4367 57 171 6497 5179 2690 4051 6138 2644 1106 3719 1520 3481 1669 2394 6170 3355 542 1094 2135 2394 8639 1742 7996 4658 2346 7569 3652 1714 4611 2030 3134 4518 541 2477 3344 4241 3208 2072 3915 4223 5337 1748 5332 1372 4571 3315 4967 65 2580 3764 1818 3382 1615 2261 2739 2088 190 544 5324 3477 1724 3634 3310 1216 2405 2801 3843 159 4303 3521 4622 1341 3360 4341 2342 6840 892 837 2584 1490 617 2736 3740 2160 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 63 58 89 525 90 69 88 60 175 57 63 83 58 77 52 142 63 95 72 62 77 52 68 204 55 93 68 80 139 92 66 70 228 96 145 84 58 268 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 100 100 180 284 1272 102 682 155 228 126 138 435 196 264 82 119 99 130 275 227 132 306 167 226 100 140 83 93 125 193 132 196 75 274 329 62 153 261 183 140 243 220 181 312 94 198 169 185 239 211 182 106 125 306 141 96 182 489 706 1260 115 94 189 322 174 60 112 145 125 623 154 170 249 61 131 189 221 162 245 206 87 144 160 111 269 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 104 74 126 178 119 57 64 67 109 114 91 139 68 104 76 63 94 55 117 109 94 71 74 94 83 66 79 66 100 81 131 133 228 93 137 74 166 96 94 62 123 88 68 115 107 61 270 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 103 141 100 209 276 293 398 214 268 211 182 145 116 143 199 109 503 244 200 174 174 97 212 397 201 185 175 264 461 316 127 333 197 288 272 92 169 176 191 390 123 257 309 234 152 230 86 232 196 244 286 232 138 255 206 157 50 361 267 106 291 177 224 349 97 156 298 190 225 90 539 125 257 152 251 163 257 137 204 186 140 337 342 114 271 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 123 126 162 197 947 90 573 137 91 246 135 120 195 83 185 79 129 185 81 104 126 76 136 76 106 124 390 96 119 70 113 222 99 67 137 120 110 108 91 95 118 169 82 109 245 92 177 125 88 397 1004 98 97 125 92 141 101 225 60 593 91 82 109 195 142 68 128 116 68 163 73 80 67 105 281 272 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 119 145 328 336 147 928 199 440 687 157 435 77 94 73 205 78 406 211 538 243 221 442 539 104 312 483 532 100 81 823 75 248 701 304 747 67 172 583 282 122 216 780 551 115 77 80 250 122 65 303 213 277 273 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 1520 1611 1888 2758 15045 975 7237 1445 1206 1049 2138 1514 447 1145 226 282 1408 735 621 469 138 854 482 466 1586 228 1433 1092 237 1355 1077 185 514 1065 489 752 157 709 501 1750 840 309 3234 1061 409 1221 167 1540 788 619 1191 2665 163 703 248 1777 236 692 6316 16104 750 659 756 830 224 1633 1644 1603 9258 494 535 913 1769 723 683 742 692 844 502 1677 446 354 2145 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 95 61 130 68 58 275 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 54 111 675 74 858 394 543 1052 88 399 977 1331 858 725 772 142 163 660 69 1119 1010 64 590 192 688 51 687 94 530 700 149 337 372 308 54 743 104 561 68 113 72 156 429 569 324 276 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 98 80 83 55 85 64 56 83 59 67 75 88 60 70 71 72 277 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 69 73 73 71 73 64 74 73 108 57 78 56 81 106 77 73 67 61 78 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 137 162 506 143 555 4458 412 5801 1827 1323 6587 2007 425 79 787 326 1469 344 108 487 230 111 68 441 341 6867 435 7431 4353 598 6119 385 55 471 319 361 1126 322 441 696 1022 140 125 197 5395 613 674 4728 83 2121 1298 504 387 3544 323 293 205 190 533 264 331 609 538 3224 244 439 347 387 4486 672 2099 244 490 488 2338 222 352 585 765 713 539 131 265 2215 3562 403 279 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 86 389 174 89 188 1776 159 2079 1320 2077 2649 2815 189 232 2264 227 518 798 114 416 190 82 1131 1628 253 1947 2731 505 2176 799 264 119 479 202 104 242 1383 1746 291 81 422 3305 2182 477 2449 388 2473 707 114 219 2447 329 298 223 327 102 74 425 2344 366 408 507 486 2284 873 186 801 289 2002 220 236 612 528 104 445 92 258 2334 2772 399 280 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 69 91 100 95 101 91 105 137 107 60 90 80 95 159 70 68 160 91 125 133 64 61 113 122 167 72 89 99 120 84 120 135 281 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 77 50 91 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 287 135 210 14701 19165 15429 22467 1709 1397 18046 4875 9668 1237 220 632 8859 4166 22396 13378 5769 21468 2356 50 599 1282 10293 11475 2469 2646 20066 17714 7173 76 2370 1009 928 15970 2356 280 6039 1555 9275 3381 58 3160 17163 446 1927 402 1994 442 400 1225 15454 22864 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 112 277 68 229 5892 66 4127 72 395 97 59 154 149 323 218 352 148 220 140 194 133 75 112 148 335 293 179 166 69 312 221 68 139 73 242 300 59 81 155 167 159 250 2539 7629 100 236 107 235 178 4890 164 354 178 88 87 184 79 340 296 285 263 284 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 67 817 276 228 278 258 358 259 115 73 110 165 130 376 157 166 107 140 283 113 247 283 116 237 1249 133 64 201 174 137 187 295 98 139 380 68 163 467 428 131 73 88 327 55 1070 57 145 83 128 473 110 167 69 181 687 64 815 135 169 243 220 104 693 95 1053 273 169 112 99 343 372 127 285 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 69 96 57 90 71 54 81 79 61 62 67 74 62 86 63 63 70 82 78 78 63 58 76 65 60 72 80 80 58 67 70 97 64 69 84 70 58 63 63 57 92 286 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 895 54 55 66 55 1357 1997 866 287 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 143 239 277 11578 15077 3732 7381 14040 1374 543 1886 729 1244 1091 333 411 180 505 507 8773 514 19465 18718 1082 14319 551 456 540 800 800 737 599 1113 1204 66 78 7623 336 1478 12419 8911 2083 158 869 5485 208 207 156 304 355 982 11065 135 760 216 463 16631 1978 2474 1150 1198 6373 427 212 1064 1878 396 51 1303 222 54 4899 6941 642 288 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 93 83 57 57 58 67 64 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 63 102 75 57 95 70 55 71 109 63 55 61 290 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 76 70 77 171 53 95 51 84 291 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 76 78 134 65 86 84 51 97 60 96 78 63 78 57 55 59 64 67 67 68 68 59 70 65 63 76 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 68 69 61 64 68 59 55 69 59 55 60 51 75 101 81 52 60 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 94 90 60 1039 187 920 87 126 75 71 74 67 128 111 131 85 67 149 81 75 103 72 72 190 167 77 126 64 79 85 88 194 66 80 74 79 79 110 74 84 153 67 133 89 57 96 149 165 132 752 1224 78 219 288 53 88 242 136 112 99 620 115 80 76 121 66 126 120 339 63 341 164 118 105 294 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 89 175 127 78 83 73 465 78 332 107 77 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 509 400 667 805 108 554 145 81 832 533 451 528 80 867 381 274 660 216 424 372 586 539 450 590 263 420 348 885 208 872 571 288 852 620 295 323 252 461 608 444 445 342 735 779 162 343 891 830 319 699 576 685 420 431 152 574 649 305 424 223 537 288 483 79 575 421 403 536 482 1013 613 625 560 386 452 426 405 66 564 613 426 515 299 609 557 330 605 627 769 506 296 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 363 263 298 488 274 297 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 74 73 94 8696 4042 124 138 109 248 91 69 95 77 77 59 186 87 102 94 78 81 80 91 75 101 81 187 175 112 75 195 74 68 132 2544 7095 59 99 99 67 119 134 78 69 3294 87 72 239 86 94 77 92 59 74 73 125 173 103 298 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 84 86 78 57 78 93 75 88 98 79 96 54 69 92 65 127 101 70 78 58 61 58 64 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 59 373 93 83 69 53 153 312 67 191 64 300 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 76 71 115 110 57 78 236 127 94 87 132 91 72 75 100 122 82 85 58 147 86 135 103 83 110 136 72 76 69 81 61 70 97 102 110 53 116 86 104 112 124 74 58 59 125 61 72 72 66 95 220 288 301 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 79 274 135 302 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 100 136 150 520 133 435 301 275 226 501 217 96 216 103 95 492 142 144 91 154 108 74 122 369 55 157 166 96 351 152 127 232 150 183 144 160 121 195 297 192 233 160 407 124 426 167 161 208 209 173 438 162 120 75 323 91 106 345 670 107 141 217 198 321 338 192 238 298 149 174 546 193 122 203 207 126 105 188 135 86 260 286 490 299 303 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 89 118 193 206 60 114 206 128 295 178 136 173 200 79 105 146 350 110 286 88 106 159 180 87 76 90 139 220 164 189 194 157 141 195 341 132 241 100 244 350 114 255 183 110 137 158 122 144 218 67 118 159 216 90 95 142 200 101 76 213 320 134 196 477 105 160 79 117 114 299 165 91 76 162 118 92 151 372 150 93 517 250 239 147 304 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 70 103 179 329 319 70 201 139 53 76 83 67 197 452 385 216 50 87 140 172 66 60 56 59 65 135 63 105 67 53 226 81 52 117 78 58 81 305 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 1343 809 91 70 83 58 77 64 60 73 79 69 71 61 67 86 71 1078 1592 101 98 134 737 68 70 124 70 91 78 306 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 56 99 58 50 57 193 134 248 81 79 58 55 76 116 59 68 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 485 296 918 754 76459 345 81 51022 141 204 189 136 103 246 171 109 116 263 376 154 354 306 152 857 157 119 352 135 490 426 170 141 171 203 368 393 268 314 161 86 200 206 242 259 283 148 205 189 168 217 239 349 126 253 168 100 528 141 212 48165 80256 295 408 238 307 122 182 113 80 96 51850 427 285 309 405 169 194 176 331 625 128 905 189 107 64 90 579 308 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 126 167 236 373 687 610 616 418 600 232 221 759 394 303 306 166 197 125 333 254 194 229 137 135 188 119 145 664 174 1069 525 222 589 193 194 177 314 243 319 332 148 210 420 301 291 268 824 322 146 382 265 285 324 525 244 561 172 98 243 390 449 234 151 541 658 126 460 154 168 127 466 340 411 412 283 145 183 314 222 429 157 234 241 254 101 314 142 214 376 422 810 283 309 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 12550 6391 21169 17827 3820 5788 2820 4691 12649 6402 4796 31391 20708 10054 28078 10443 16104 5090 23810 27363 22571 4838 12852 25158 20055 10084 9615 7658 4870 14885 8573 23286 16383 25767 5373 27390 25500 1954 22178 25102 11564 21214 20575 29687 5278 26810 15043 11755 18965 15283 11336 26923 10783 4007 15090 25398 13362 6540 12990 23534 2074 6887 33581 4805 16742 29993 21725 4296 3552 13181 6841 3455 25893 26592 12064 5809 24271 33024 9211 30256 7222 3344 20590 16061 5737 4376 3270 5544 310 1808.6600000000 77 310 7 7 1808.1700000000 1809.8800000000 1.7100000000 286 5453 1.0000000000 1 1 1808.6600000000 65.1428571428 7 50 65.1428571428 False False 65 60 110 51 54 53 63 311 1816.8400000000 77 311 221 89 1811.7600000000 1828.0800000000 16.3200000000 287 1914 3.5000000000 2 2 1816.2900000000 100.0000000000 89 100 6428.0561797752 False False 4647 8735 8186 8673 243 6764 225 7968 6473 6391 8403 54 10588 7139 300 7109 3972 7131 8243 6909 11457 9851 11146 3549 6188 4307 7593 3478 9259 8216 6403 8330 6737 744 5915 7459 4836 7644 11374 7052 6894 7730 7437 825 10490 8738 10923 5922 7026 503 7105 7079 6020 6567 8093 471 9063 3021 7647 5329 5854 96 372 10790 6332 517 4984 6818 8064 6462 6898 6921 172 11675 4845 6405 8250 9204 6262 7872 11461 2336 10127 5616 4805 11074 6403 8293 6615 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 1890 64 771 74 73 95 69 61 94 68 88 71 69 70 86 71 56 83 64 77 84 60 89 261 1415 65 65 145 695 51 90 80 62 67 313 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 382 291 361 431 3221 161 1190 674 564 712 405 633 235 93 380 92 304 167 447 426 429 390 149 201 214 1325 135 281 215 97 876 1129 226 216 137 161 415 205 207 207 613 656 202 431 579 479 158 585 317 1014 160 231 474 603 286 427 141 448 70 197 433 2298 571 90 242 267 426 756 526 334 359 1187 532 301 315 281 277 425 166 564 72 389 357 93 418 739 983 312 314 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 64 1417 182 112 60 82 66 87 66 56 99 67 77 74 95 52 75 67 58 56 233 1339 71 121 61 69 110 99 520 83 58 69 315 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 214 179 573 300 216 812 1372 5442 4152 2344 3622 353 97 1660 151 289 288 86 376 173 1088 5673 163 523 227 268 1239 273 230 265 140 223 442 125 1207 1440 603 231 101 3768 2406 270 2181 184 5195 462 201 63 604 4311 212 126 224 188 418 835 1009 85 184 174 404 127 149 1565 639 411 393 102 235 4878 163 264 389 138 152 180 407 284 128 3111 3513 272 316 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 89 153 109 61 62 157 83 95 116 80 58 184 172 144 129 62 98 87 90 173 81 128 90 81 63 83 141 150 70 78 80 167 65 178 70 79 116 317 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 174 104 435 152 1073 166 823 1141 4994 3597 2557 2975 176 89 1326 103 227 235 86 337 73 947 4809 84 447 288 152 967 188 182 237 152 93 210 1029 1201 441 171 3444 2033 190 1931 155 4568 370 144 387 3488 219 79 222 133 244 694 1321 118 158 91 259 158 111 1332 644 267 599 54 189 4378 110 72 247 284 83 69 144 304 103 132 2664 3046 221 318 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 210 248 579 325 6188 366 5364 1398 5587 4203 1492 54 3482 192 103 1610 107 185 251 148 127 126 204 251 281 722 5472 58 615 274 146 1073 385 319 181 98 187 420 258 1054 878 725 182 231 98 2910 2005 166 1739 335 5158 310 190 763 3426 347 124 70 205 103 596 4581 7464 129 377 379 615 164 475 1398 462 600 3405 124 199 3774 173 97 371 127 167 461 432 237 466 2891 3163 363 319 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 128 141 372 643 444 480 519 74 3028 3007 281 2034 111 203 67 126 166 150 52 107 174 1359 451 620 453 127 571 119 87 139 150 156 425 1416 1672 496 180 150 94 3106 2571 172 1040 69 62 434 93 70 319 2871 72 80 111 309 184 275 574 761 198 396 97 177 62 1469 593 365 325 259 177 116 88 192 253 301 206 115 74 155 95 2174 3073 224 320 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 130 69 201 179 260 133 725 165 99 92 95 71 65 117 63 270 199 82 70 108 94 63 99 458 198 211 166 139 121 121 87 287 131 60 76 120 187 100 74 93 70 884 75 116 63 58 124 138 181 321 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 379 291 236 150 304 135 404 379 182 337 118 130 322 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 529 652 1352 1443 1169 918 697 991 1306 502 327 1402 445 440 1160 763 536 870 558 1347 780 989 1175 673 553 1088 654 662 731 806 1370 775 919 1178 985 932 859 946 761 1249 693 635 992 1329 1482 1193 1316 1068 1412 668 1031 381 410 955 1175 558 948 847 681 796 984 1180 599 1005 762 858 905 1011 671 638 891 851 1293 673 1250 1006 784 846 673 892 766 369 652 1000 896 1104 673 679 833 876 1090 585 1395 887 323 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 66 228 338 76 91 59 69 60 60 61 65 61 71 61 70 62 67 68 77 60 154 154 65 145 176 97 68 83 324 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 92 61 162 68 822 81 62 687 194 89 426 192 52 102 104 203 76 115 77 103 177 70 88 372 81 103 66 117 78 169 200 378 130 66 141 91 123 119 99 87 132 94 110 154 79 116 80 248 546 105 63 55 92 147 109 70 219 203 615 72 71 490 299 80 82 104 56 100 89 80 92 325 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 68 89 50 83 74 326 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 76 69 65 89 97 384 79 111 91 71 61 190 56 73 92 104 75 113 68 54 64 325 81 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 113 57 265 106 64 102 122 132 136 222 135 78 76 112 87 83 158 152 104 76 141 94 70 94 143 91 66 76 179 122 328 109 111 158 71 91 79 104 89 108 111 55 184 100 112 88 125 143 82 78 128 183 100 328 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 441 83 67 459 96 165 162 369 497 329 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 625 1758 1310 928 533 3264 569 5888 6187 4536 4008 1244 1755 74 882 733 1226 2138 3850 771 687 1030 627 688 485 8964 578 6083 3985 1220 6463 5020 309 599 2088 596 1655 884 923 724 3492 3230 352 806 4772 1234 1100 5132 225 5460 3378 462 4102 3807 150 1854 438 2649 817 1564 152 636 924 3750 153 622 2645 2362 1996 3107 3081 108 1138 622 5478 2174 2287 762 2859 803 197 1285 582 601 2099 3260 4695 2885 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 415 257 575 522 2185 436 1724 71 98 122 69 78 118 90 142 350 413 308 291 155 333 163 104 92 211 442 353 183 95 257 157 339 386 231 202 85 75 610 198 247 86 130 106 129 253 91 236 340 109 324 250 73 1748 3280 118 224 283 237 346 108 152 1540 282 82 168 307 650 216 97 150 670 764 92 143 103 232 331 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 109 90 75 89 51 85 54 59 81 332 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 80 177 188 85 159 385 128 90 68 74 121 152 124 535 142 129 109 95 70 83 133 135 73 98 252 60 69 130 62 90 175 123 172 199 524 134 84 79 93 333 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 199 196 572 267 416 678 173 128 196 88 551 203 389 78 150 229 268 184 298 197 331 305 164 173 138 1002 691 336 145 212 99 194 352 127 245 135 176 189 147 126 370 712 288 129 326 61 122 487 251 174 128 116 245 285 225 235 245 99 280 393 680 134 163 401 142 191 340 240 121 410 144 233 248 325 276 165 303 209 246 299 242 98 123 153 346 334 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 106 94 238 109 83 58 207 80 72 146 142 102 105 204 149 101 117 79 171 152 121 73 75 135 171 91 114 150 207 70 211 102 85 114 163 65 89 89 182 80 101 123 67 65 254 80 94 76 77 179 135 66 79 129 73 335 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 68 51 52 81 69 76 65 67 66 76 72 336 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 101 88 112 97 120 181 74 140 245 204 149 163 98 83 214 220 135 104 80 327 204 122 139 221 99 65 155 155 69 110 91 174 221 69 184 149 161 86 299 207 102 113 111 138 72 163 101 86 120 235 104 115 161 117 124 181 155 112 103 164 169 133 131 254 81 85 107 178 149 133 337 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 85 2468 139 1634 179 148 105 279 92 85 109 74 103 157 220 70 166 121 150 66 160 87 53 243 55 177 88 147 73 135 145 95 97 1269 2957 55 309 63 93 89 169 132 1282 251 83 119 72 89 95 67 142 210 159 338 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 925 1013 804 1318 724 919 52 456 1124 796 677 602 75 803 468 87 663 387 493 741 2000 1350 903 324 385 902 206 1507 248 1290 780 380 1227 1981 97 274 323 484 1147 470 589 231 1189 2521 143 673 818 564 541 898 238 791 519 272 1060 752 116 1257 276 1011 291 814 553 886 1112 285 138 591 1460 577 983 967 1229 450 644 565 408 888 1371 495 606 1494 377 1012 967 574 555 692 1137 1024 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 71 115 384 79 59 221 53 84 197 337 76 53 340 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 112 70 87 57 66 63 82 54 57 130 58 62 162 71 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 239 781 193 88 56 106 177 67 120 347 67 110 170 123 137 61 80 118 84 72 246 139 66 56 312 864 142 93 56 272 212 87 74 121 52 342 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 72 83 75 80 57 343 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 64 156 78 126 140 73 102 134 118 61 99 63 92 85 61 64 82 52 73 102 111 113 68 60 117 91 111 88 67 58 122 156 164 91 77 60 134 78 88 80 77 94 124 80 91 108 68 209 149 80 96 123 75 107 102 344 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 81 50 89 66 69 80 59 61 77 84 82 77 58 78 345 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 65 181 328 479 174 62 346 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 62 60 74 65 65 347 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 283 359 884 705 1325 489 522 732 419 470 303 918 162 170 776 295 179 364 245 760 578 425 362 415 311 816 245 464 960 473 848 268 508 722 472 404 536 622 309 922 447 299 708 679 845 593 720 754 872 570 595 269 479 531 877 357 503 349 497 491 524 562 346 572 482 708 1123 594 481 357 505 366 588 245 771 386 321 645 297 549 279 187 306 596 324 396 428 143 474 601 409 481 759 366 348 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 52 55 78 53 74 63 349 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 82 74 54 80 64 145 72 61 58 255 112 68 104 73 351 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 9872 13454 14623 14965 8556 3579 8252 4830 5435 3795 5153 3782 3072 415 2693 976 2360 14232 4450 3530 2170 1306 7360 3556 1900 7126 1094 6597 3068 2035 5694 3837 973 2285 14855 1933 4847 1228 1856 2579 4895 4229 1216 3006 5153 3784 1748 4460 525 5228 4164 2426 3572 4103 735 2723 2209 14965 1487 3355 3451 9106 2706 2873 642 2114 2955 3612 2671 4653 3701 8933 3139 1752 4656 15590 2405 2700 3380 3148 9780 1482 13353 2825 4381 4027 5517 15464 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 64 50 97 92 662 59 308 187 160 153 121 143 84 68 56 90 72 69 267 81 92 179 111 73 58 87 105 63 76 73 76 144 159 52 203 164 143 82 92 891 70 70 79 94 105 105 368 108 60 105 112 80 176 224 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 71 86 177 211 1485 1202 106 71 72 98 77 76 103 113 70 88 50 89 81 72 109 66 50 86 124 77 65 117 77 1142 2434 79 55 73 1058 67 86 86 61 73 154 160 102 86 66 354 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 92 62 57 87 72 93 67 55 105 63 61 62 356 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 56 72 58 66 60 60 76 54 63 78 69 65 357 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 52 75 53 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 58 58 69 85 74 216 216 359 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 67 99 160 599 274 382 388 594 490 465 227 100 174 120 513 437 305 85 124 133 767 424 282 74 385 512 346 78 387 87 131 145 280 560 417 445 231 625 545 205 433 244 357 390 63 71 140 472 963 358 259 401 515 52 219 173 263 470 461 387 593 60 445 374 172 388 110 67 280 304 133 360 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 2373 1838 4403 6426 56 3590 5999 17056 16295 7046 3301 2213 2739 674 1929 3583 16635 13965 10652 2025 3342 1465 16148 770 6740 3899 1212 5837 15969 13325 3172 11913 961 1433 2124 8995 16815 13681 6382 3031 1109 17135 15768 3336 13936 8519 5631 13788 1640 4339 1175 4472 12519 3247 11367 15972 3465 5449 6353 15706 11113 16261 2874 13587 14763 6664 14315 2093 4689 562 4273 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 61 56 83 75 61 95 75 73 110 82 362 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 79 99 134 109 104 515 279 276 129 117 130 127 177 77 125 133 74 116 195 86 126 69 484 284 159 89 75 102 378 86 52 97 133 57 223 82 84 98 128 90 57 71 67 291 512 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 144 130 213 188 513 107 110 106 60 80 60 106 146 60 63 73 63 163 492 535 90 413 117 75 185 79 85 115 82 85 63 211 107 67 87 90 104 665 80 222 56 117 96 60 171 204 408 69 114 71 86 135 67 87 74 116 110 364 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 80 117 113 146 87 59 63 79 68 189 154 84 141 70 72 72 128 80 89 108 126 65 113 90 112 79 77 78 97 95 84 112 60 121 170 365 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 71 71 54 138 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 153 59 61 69 221 77 50 318 64 75 367 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 390 387 1166 1166 904 552 575 635 910 714 511 1164 237 242 1204 503 329 737 367 1049 567 742 886 522 334 868 486 536 1292 608 1123 510 582 902 676 642 644 741 514 954 453 416 694 945 1306 831 1049 1092 1164 478 834 313 538 630 1097 373 731 883 510 531 712 916 400 719 529 545 1153 701 495 400 770 555 810 497 902 816 434 645 462 734 502 304 585 856 644 831 447 451 677 627 706 624 1338 677 368 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 173 151 72 57 62 74 134 55 105 56 66 369 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 83 134 112 78 158 131 96 90 87 70 176 93 86 152 98 68 66 94 121 177 82 96 89 134 69 83 82 75 118 83 77 136 112 71 78 76 129 206 370 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 87 52 124 56 93 81 63 83 62 110 98 90 68 66 85 76 77 76 68 132 371 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 1871 1404 2156 3663 1496 1850 797 811 2253 3005 2823 2100 164 147 1833 2017 221 2344 570 1244 2367 5819 4546 3466 282 1143 1301 1242 4175 857 2713 1894 1058 2455 7604 784 1934 1673 1918 1563 667 1204 1566 3145 5157 887 3783 2590 1751 1102 3721 238 3110 1779 1701 406 2901 2326 871 5606 983 2215 317 945 1182 855 1384 4041 1571 531 2214 6443 730 2108 3343 2267 398 4776 1857 3018 1620 149 5694 2573 1622 5028 1175 314 2414 1097 469 2043 2501 2812 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 112 53 67 60 53 194 373 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 207 122 127 169 192 88 153 133 110 135 54 202 57 82 231 538 95 82 115 123 138 374 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 54 100 84 138 99 70 83 56 70 147 115 134 70 90 60 63 94 75 85 59 85 73 66 69 51 59 71 64 60 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 69 60 59 58 165 57 120 376 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 15019 16457 16531 15487 13886 16131 6567 15155 3234 10276 13700 9931 7165 3042 8718 13556 3917 14958 17125 6373 15203 12783 10117 9503 6819 8645 12577 11409 14562 9091 13017 15914 6016 17358 14530 9844 11398 8520 13008 9944 2544 6379 5593 8628 15101 8712 11164 16193 13456 10839 11919 8713 16991 10323 11852 4772 9831 78 3652 15868 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 67 701 2514 51 226 4116 2614 2109 8903 3800 636 2980 389 1139 68 1610 963 698 68 348 1585 5228 439 4863 2768 671 4359 1388 62 1131 1087 670 1482 2291 1393 1762 108 925 8268 3631 588 3404 52 2316 1168 1243 885 7215 75 1081 241 90 628 526 158 412 1008 2133 84 993 1303 81 4505 1671 1184 154 1322 967 2497 1098 1381 516 1141 284 81 5430 9015 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 127 440 197 291 2982 1224 1159 58 106 201 109 76 607 446 495 268 97 432 164 135 58 82 621 874 140 250 240 2549 1316 52 310 232 106 96 2174 91 118 66 148 289 160 173 1382 123 104 130 129 244 93 190 132 1698 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 76 711 378 73 61 75 83 122 408 847 77 359 75 380 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 75 71 60 63 71 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 181 74 67 78 57 64 64 66 64 60 89 86 77 213 60 73 97 72 382 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 64 58 69 55 67 67 61 80 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 259 185 84 67 60 65 65 60 158 303 78 71 136 69 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 238 165 135 111 77 76 88 70 64 92 69 119 74 99 98 113 64 117 109 85 72 131 79 146 220 61 89 58 104 90 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 175 166 516 437 291 364 387 291 1055 584 450 162 369 301 345 556 515 340 227 286 225 315 661 137 564 284 132 522 507 396 302 247 249 444 314 236 569 560 524 531 638 770 558 163 517 214 305 496 229 396 637 332 404 227 266 204 406 264 248 413 182 576 369 783 756 474 611 188 446 205 283 408 334 470 246 432 304 252 327 590 973 317 386 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 571 264 1490 577 387 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 85 103 83 63 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 75 54 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 76 66 60 75 58 53 81 104 110 60 81 70 60 85 89 89 75 80 116 78 74 57 90 88 71 77 56 61 100 102 118 82 101 83 65 63 56 86 65 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 1536 1301 561 2272 55 974 391 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 62 113 73 107 117 85 138 59 76 69 78 102 101 53 71 88 171 144 108 206 79 142 120 113 137 77 105 69 68 53 64 62 73 59 73 105 84 88 76 77 83 111 95 87 89 64 110 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 467 189 179 528 177 50 393 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 68 112 139 88 102 64 73 78 60 58 73 53 58 92 95 79 86 76 74 54 78 69 71 101 83 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 70 51 68 107 57 61 395 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 326 179 54 58 54 54 62 57 60 260 67 61 111 50 396 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 253 54 80 70 60 79 386 100 397 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 74 192 702 63 398 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 696 2291 1194 64 399 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 87 63 79 66 107 67 55 99 108 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 65 56 90 71 57 401 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 76 73 57 72 82 69 67 68 80 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 64 62 58 74 403 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 50 88 125 71 54 54 67 167 96 74 132 54 101 150 404 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 270 208 94 56 65 51 141 118 67 87 103 184 108 170 157 56 188 58 228 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 51 76 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 168 80 65 67 90 125 123 98 94 68 66 267 113 93 66 158 94 67 69 110 61 407 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 66 60 53 59 69 408 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 79 160 146 63 63 62 70 99 71 81 57 59 86 66 90 54 116 72 89 128 104 76 70 50 78 78 135 84 128 93 104 108 66 70 68 84 186 113 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 154 83 182 114 64 109 72 91 88 78 51 105 145 110 71 96 61 107 128 95 134 73 88 73 106 85 82 65 237 73 136 76 138 62 73 66 70 133 410 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 6924 12093 14817 13878 2474 13563 1587 10520 12385 11146 12752 15246 9913 2435 13363 4068 12543 14601 9654 12839 7649 12878 10072 6091 8000 9765 4800 8549 13841 8031 9420 10534 6484 9098 14489 7657 13674 13195 7456 12044 14244 11498 8172 8818 11944 14052 7230 13369 4111 13151 14868 12230 52 14316 12289 5394 10574 6838 13854 6322 9553 1621 3654 11509 14006 4792 11038 9986 12272 14585 13857 14553 1354 12630 7634 11171 13891 10030 12157 13564 11505 6055 14240 13373 8031 13080 13492 11906 15244 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 81 67 77 53 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 90 51 91 74 66 94 59 72 98 413 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 103 61 75 77 69 78 59 414 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 56 64 73 113 91 60 68 74 93 75 63 56 76 80 75 66 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 70 74 73 67 74 63 73 57 54 55 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 52 78 60 63 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 62 87 399 88 109 94 455 61 85 230 113 93 91 459 53 68 110 66 235 226 313 68 85 68 418 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 50 75 61 81 61 56 108 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 59 64 63 81 58 85 88 64 60 72 74 60 420 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 115 95 68 88 55 132 95 54 62 132 60 146 91 91 55 107 273 118 113 104 76 421 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 510 77 109 92 118 157 182 92 97 65 89 97 64 91 799 99 121 114 111 96 74 189 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 67 689 490 53 57 62 338 1563 59 575 76 423 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 101 1460 64 939 183 177 197 108 83 82 271 168 142 200 118 75 75 114 117 92 65 57 112 148 184 83 96 61 80 60 991 2602 60 126 123 95 126 733 181 62 112 84 99 52 72 74 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 122 148 85 74 146 82 178 79 81 87 124 143 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 73 164 70 118 59 77 56 76 96 375 58 54 69 73 143 57 102 74 426 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 76 78 68 67 53 427 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 207 95 234 150 66 85 208 147 113 121 161 221 124 266 170 70 67 249 112 194 120 213 93 100 95 165 171 91 208 172 125 97 101 84 75 88 181 92 74 121 67 189 116 85 70 56 73 114 100 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 161 441 336 325 106 244 289 331 129 212 487 69 78 379 144 87 263 138 351 227 238 365 83 207 406 133 133 448 222 421 179 192 366 167 237 154 258 146 435 184 132 267 363 472 342 263 342 451 186 247 72 156 205 414 149 210 557 242 183 240 260 114 229 131 160 323 229 139 208 197 204 365 186 310 213 176 257 159 233 162 95 256 233 163 304 112 372 209 261 226 192 495 233 429 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 435 238 237 690 227 430 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 63 116 151 134 277 304 70 118 125 120 96 99 196 116 120 110 101 69 149 76 148 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 1027 4045 1457 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 82 106 67 76 61 433 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 143 62 68 65 60 64 96 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 53 158 709 209 435 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 62 61 50 76 54 58 70 70 64 436 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 84 93 57 51 107 77 67 58 64 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 53 60 103 91 89 81 77 91 62 70 98 107 439 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 80 119 101 96 160 59 75 81 85 73 109 106 80 96 101 83 88 70 87 92 124 87 73 100 52 137 100 121 96 440 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 281 112 280 189 162 78 268 78 152 85 133 64 104 144 143 204 149 280 112 242 128 97 150 62 101 98 248 102 202 111 312 151 173 124 247 86 74 73 62 271 69 131 138 104 78 70 101 178 87 69 138 83 193 155 96 118 91 99 149 74 158 65 91 85 79 288 174 441 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 145 113 713 182 124 463 130 156 103 59 143 223 113 91 250 307 103 366 53 106 408 150 72 263 1331 121 62 169 203 66 474 132 52 62 87 214 192 63 142 258 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 353 303 226 144 324 56 149 150 115 162 74 282 317 79 215 104 138 154 64 135 86 57 163 87 61 81 67 111 79 165 144 83 76 63 168 85 138 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 75 69 55 64 56 71 52 444 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 221 158 433 298 313 207 266 172 842 578 562 621 152 188 344 466 222 198 222 624 144 233 285 215 181 277 225 307 581 206 619 151 317 660 459 524 178 300 257 672 274 487 382 463 680 657 368 953 458 312 443 218 450 458 345 288 336 1049 294 278 243 272 212 367 354 186 3253 544 202 263 605 244 1729 350 290 649 226 419 268 421 357 325 289 655 243 294 213 530 577 284 1776 555 904 477 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 6899 5443 8682 8541 3403 3262 2368 3358 7278 6935 5813 5642 1599 1626 8518 5568 3999 6441 3123 6718 3822 4670 6899 5843 4947 4956 4037 4757 9669 3426 4565 2470 3640 8205 6460 5150 6860 4187 4430 6694 3893 5861 5610 7640 5868 5940 6265 5933 7585 4105 6105 4142 7959 4761 6286 1993 7077 6987 4939 3919 4161 6403 1933 3768 4426 2345 2992 6444 2482 4121 5087 3861 7249 5013 4902 6238 2242 7764 5337 4866 4778 2174 3130 5247 5193 7510 3565 5641 6054 3589 7496 7509 7926 5296 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 118 117 234 262 11725 154 214 8388 222 163 128 187 182 203 212 126 188 231 149 284 271 166 209 173 129 155 121 163 209 128 181 90 181 194 133 181 190 149 177 541 192 157 142 348 217 251 228 200 261 130 157 117 151 188 257 200 171 217 163 121 236 209 169 235 222 4248 17132 161 161 188 151 221 314 141 176 239 9948 342 147 163 137 140 155 156 132 272 138 210 158 207 189 153 229 159 447 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 66 66 73 152 69 74 56 54 53 66 62 67 72 65 53 64 62 91 73 80 68 83 64 84 65 84 75 75 95 70 99 76 64 81 71 81 70 87 68 72 75 91 78 78 69 60 94 84 76 68 75 82 68 73 68 61 62 78 74 448 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 71 81 98 67 87 55 68 77 58 64 69 75 57 72 67 111 63 67 72 74 66 76 73 89 55 66 75 64 69 72 89 75 82 84 51 85 68 73 83 62 72 69 52 449 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 86 61 55 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 54 681 63 1076 1041 1220 375 70 59 89 1149 59 1368 1208 991 950 1518 72 121 90 67 73 201 1166 52 81 576 939 1070 139 81 62 556 965 145 55 67 95 561 72 1151 152 199 192 267 85 1123 59 1172 56 107 55 233 247 163 451 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 78 70 66 72 61 54 104 73 86 71 76 70 69 50 94 99 62 63 95 86 74 61 61 77 63 54 87 77 68 73 57 70 74 56 54 96 57 57 61 64 138 73 66 55 58 62 53 452 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 1561 641 1959 2579 732 1251 685 650 940 876 926 1058 879 643 2304 2249 1242 1964 1419 2305 904 580 1908 1102 621 1300 2085 1133 716 1146 849 1342 1486 946 1217 1928 1527 964 1597 1986 713 1436 1439 2345 487 2325 1797 1283 1496 1416 1423 1582 1696 2450 1622 1000 1607 1082 1286 638 1806 1496 724 1327 1851 948 1065 1952 741 1407 2391 547 1531 1228 1109 1629 921 1282 1773 1068 1055 771 880 2558 1582 2091 1023 1103 1736 1387 843 896 886 1111 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 119 61 84 85 386 170 102 96 153 76 135 188 69 77 155 79 93 99 96 136 54 117 66 104 63 96 223 89 182 61 107 152 191 101 58 94 129 93 97 64 128 74 61 83 132 162 130 233 94 189 177 75 76 74 111 68 120 97 115 176 62 262 448 121 115 86 193 109 144 121 161 279 85 93 61 103 68 187 210 71 86 67 157 86 66 81 67 99 454 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 1802 552 61 55 73 951 51 441 455 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 72 64 72 59 51 73 56 83 55 52 73 55 67 74 65 86 63 101 65 79 67 55 69 60 77 456 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 177 139 326 276 350 381 267 179 238 182 212 548 189 136 291 188 196 199 153 259 201 192 255 176 135 284 124 142 261 230 261 212 207 241 225 197 162 200 138 330 211 125 209 248 243 294 347 358 232 227 310 135 174 253 297 235 170 272 233 169 246 271 199 255 144 260 341 283 82 171 327 169 250 322 237 213 184 240 155 170 342 130 215 215 123 218 138 198 151 218 235 328 414 191 457 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 62 64 62 66 79 60 80 79 58 55 73 62 69 73 64 64 53 53 89 66 65 66 66 66 50 65 56 51 50 58 57 91 61 91 96 458 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 62 213 170 263 117 408 184 630 325 325 449 129 166 117 168 70 170 249 333 279 120 113 124 469 175 664 530 134 521 356 140 135 197 108 248 135 106 100 216 634 153 257 488 144 87 349 116 168 223 138 233 690 143 226 206 324 169 98 160 138 197 390 90 142 272 330 220 286 356 122 174 85 319 245 341 122 129 117 125 202 86 146 248 288 522 366 459 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 64 59 131 100 221 127 91 69 97 60 60 85 76 67 68 54 58 78 70 88 95 92 53 78 99 71 121 53 105 87 119 92 74 65 61 95 92 63 113 112 64 115 201 70 89 79 128 196 99 81 78 95 80 82 83 75 68 57 460 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 272 213 431 350 733 156 840 379 327 489 75 1005 332 133 757 248 570 300 205 332 271 154 191 638 489 566 306 764 965 520 794 152 151 283 212 204 561 109 655 586 393 195 199 178 415 1041 246 345 122 354 408 292 388 539 177 143 184 214 328 484 91 159 440 778 128 297 120 193 275 409 864 83 262 286 314 277 178 303 461 354 253 146 314 413 162 407 568 259 461 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 84 91 56 64 69 52 52 64 73 67 73 88 462 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 56 70 75 97 64 98 91 67 62 53 59 62 58 61 70 79 105 151 87 123 78 66 74 57 71 63 81 77 60 87 69 92 59 57 70 74 88 76 74 70 61 54 56 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 67 60 55 70 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 64 79 69 72 465 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 73 74 89 70 64 185 67 65 114 56 76 57 65 157 91 118 82 60 96 60 75 76 73 53 88 67 78 67 50 114 108 62 466 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 56 86 73 4405 93 2290 197 187 131 104 64 161 73 56 250 188 207 181 193 73 203 167 207 67 184 58 69 185 67 91 4899 136 85 219 123 60 90 2298 173 59 185 54 60 81 89 467 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 117 86 75 80 92 84 58 66 54 72 131 119 84 96 72 87 180 96 151 127 123 192 194 62 95 117 83 177 126 87 175 130 71 118 81 103 99 200 103 100 114 88 83 108 109 135 92 157 125 64 115 112 132 107 1018 101 124 164 131 78 100 63 156 79 98 156 110 144 124 62 119 154 66 78 139 87 468 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 56 90 94 76 54 67 78 96 80 94 79 52 122 90 80 80 86 64 72 66 61 74 78 62 86 69 469 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 62 59 71 69 58 63 54 61 53 63 470 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 54 368 319 82 76 63 72 68 58 77 64 55 63 84 84 76 74 77 75 216 347 57 93 62 86 287 68 72 85 87 61 471 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 59 67 73 54 75 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 70 56 74 92 121 87 92 63 72 102 62 126 65 85 72 70 80 66 52 96 81 78 108 72 63 131 66 169 269 84 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 73 62 64 58 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 56 84 62 67 60 475 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 52 55 55 70 476 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 68 66 54 58 477 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 58 61 80 108 103 53 121 114 89 57 70 72 74 87 57 56 118 72 68 59 93 59 69 62 95 63 107 120 76 478 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 55 52 59 62 56 479 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 77 65 78 72 74 96 92 61 50 100 63 63 82 78 61 81 72 87 55 64 72 85 132 70 77 79 151 55 108 80 122 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 108 122 61 135 61 101 122 102 91 62 54 101 77 68 91 151 66 104 91 84 145 74 79 110 81 83 140 100 58 85 138 94 85 69 58 79 67 99 101 83 125 92 127 136 87 145 65 132 83 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 59 68 61 63 66 65 77 63 75 58 65 69 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 2040 845 1774 1980 220 83 281 662 624 60 125 181 94 115 1249 625 351 295 727 139 989 65 277 204 97 303 665 103 267 921 261 103 74 103 247 515 571 95 95 1350 607 100 246 168 508 85 1042 85 153 89 352 168 251 771 73 201 282 562 310 652 669 476 381 114 462 1153 1473 89 75 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 79 58 57 51 484 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 1121 252 2043 1557 433 795 224 774 662 298 592 2609 1593 514 2081 1115 2641 266 277 1181 1153 90 986 1531 1844 392 1259 952 472 2026 1293 484 957 1156 355 1043 2243 1781 2150 1339 314 1280 1087 673 2527 2057 466 836 903 1395 1216 999 734 727 388 1121 287 1697 1734 288 550 1704 694 856 1433 589 90 252 830 784 301 1527 975 519 187 297 1334 658 1277 762 86 1605 1462 104 542 393 279 485 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 453 279 73 80 92 79 101 59 198 425 248 59 486 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 187 138 327 357 218 156 130 181 226 198 136 180 90 364 173 114 134 138 317 135 194 268 206 126 268 186 185 236 177 199 108 233 204 198 184 245 201 163 283 130 158 205 255 292 245 263 272 298 179 181 105 214 254 258 142 183 184 147 199 224 182 117 257 165 194 271 264 116 143 204 181 245 86 193 241 134 181 164 214 170 83 159 224 124 455 153 148 212 171 196 185 205 178 487 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 67 74 77 91 56 87 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 843 814 172 263 273 489 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 203 122 135 122 484 86 388 153 174 129 111 154 117 111 101 147 79 74 178 119 112 181 97 126 113 119 196 111 68 196 100 132 78 120 151 78 124 131 118 123 70 174 211 133 141 110 99 125 74 116 98 164 262 146 161 113 112 66 56 108 111 98 155 148 135 183 81 121 94 126 146 63 141 142 120 490 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 112 101 263 235 287 403 369 169 290 401 194 100 268 131 268 135 164 392 269 79 88 161 195 534 139 526 339 202 498 233 113 333 140 192 342 166 235 300 247 187 349 303 355 132 384 134 300 257 354 188 250 138 216 110 166 187 162 403 189 162 258 236 98 166 177 240 294 265 274 107 235 308 157 466 144 73 163 239 171 491 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 65 61 60 53 492 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 72 99 63 69 77 105 84 81 84 54 75 65 51 70 83 87 61 59 97 76 60 62 57 60 78 96 88 67 56 72 88 84 64 60 493 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 73 63 88 67 57 58 66 57 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 61 146 262 110 495 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 78 93 84 116 96 131 56 59 86 150 130 79 131 155 95 97 145 120 108 128 80 122 112 54 72 108 66 78 91 126 117 57 87 92 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 51 71 68 89 68 78 77 497 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 313 143 184 243 1004 96 454 129 124 121 193 143 68 135 155 78 85 69 62 89 64 129 318 100 140 94 61 98 89 96 146 77 303 113 120 132 96 216 166 414 1017 64 121 90 142 150 144 605 86 121 134 58 81 83 150 166 124 162 199 167 498 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 231 256 137 185 362 74 123 317 359 240 274 245 55 75 227 335 243 137 74 176 181 66 165 229 82 71 66 78 228 180 70 166 217 108 499 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 79 401 493 155 145 482 191 135 554 606 433 108 496 117 66 67 112 512 408 209 131 74 62 307 59 63 304 397 174 62 62 225 96 81 67 65 52 179 349 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 114 133 96 189 207 222 114 62 72 85 132 134 205 56 189 80 97 148 251 189 171 176 56 206 61 52 57 170 71 191 72 203 181 229 501 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 82 58 53 61 96 96 62 56 63 68 63 83 57 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 60 1210 1667 1419 1911 117 125 1636 392 804 97 78 708 377 1954 1135 430 1856 196 110 894 970 235 199 1762 1569 630 230 78 102 1366 221 58 421 122 733 275 261 1498 187 177 54 103 1313 1930 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 102 97 1237 822 153 68 68 103 150 67 76 58 76 113 96 90 61 117 105 668 86 101 776 89 98 53 88 99 74 83 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 347 64 98 64 68 89 67 65 62 187 78 67 73 161 91 229 87 104 80 114 181 103 505 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 190 1052 109 1535 361 702 1095 145 188 65 123 106 83 714 81 1666 1462 99 1306 72 58 84 89 82 61 238 144 660 166 1081 825 161 63 107 464 59 195 368 108 1068 103 73 1289 167 206 144 121 113 648 74 108 210 54 143 459 659 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 73 82 132 58 58 507 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 74 54 95 109 91 104 77 85 131 62 108 66 59 71 67 127 128 79 95 81 70 133 122 98 104 91 63 77 61 86 97 75 68 70 93 56 70 74 133 98 102 72 80 91 82 66 55 86 60 69 87 117 73 508 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 724 315 64 50 284 639 293 53 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 70 71 61 55 61 83 68 70 71 92 59 510 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 74 67 66 59 65 76 71 66 52 67 82 71 511 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 98 75 83 66 101 512 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 51 162 158 268 93 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 4624 56 79 66 73 91 71 4334 7699 65 4726 88 111 162 86 514 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 127 118 196 159 123 127 173 72 103 212 103 94 122 77 135 68 78 110 98 80 207 72 202 125 140 88 81 95 103 114 103 125 94 103 112 217 108 115 71 78 169 119 89 149 69 93 138 88 91 154 271 53 118 57 55 145 119 120 116 108 79 120 86 181 79 86 121 72 66 74 145 106 190 83 515 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 1024 528 1827 1548 254 478 187 394 1121 566 344 2712 1739 842 2290 790 1298 389 2041 2484 1986 432 1065 2138 1725 884 830 642 362 1220 733 2229 1299 2229 450 2272 2213 147 1861 2165 943 1799 1736 2520 403 2233 1231 960 1543 1169 837 2268 950 313 1268 2167 1107 508 1086 2036 142 558 2823 371 1451 2540 1913 300 299 1093 517 237 2304 2222 1079 475 2183 2759 769 2530 581 231 1765 1345 454 363 232 434 516 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 737 1401 1268 1412 1573 79 2017 1650 1439 2026 1746 1096 1085 587 1196 1418 1247 1883 1538 1765 556 944 647 2028 538 2244 1939 1040 2081 1526 118 943 1522 695 1205 1799 1065 1068 1889 1445 105 1646 2214 1805 919 1873 78 1377 1783 875 1583 2035 92 1684 457 1224 878 945 1762 1478 106 717 1435 1264 1636 1493 1911 1911 742 1566 1418 1732 965 1348 1875 318 1709 918 701 1982 1426 2002 1571 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 69 51 60 91 384 219 518 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 1060 321 59 94 85 74 61 70 124 68 89 56 98 78 77 64 56 74 74 55 129 666 74 292 64 81 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 84 179 757 603 317 405 187 72 144 852 70 60 136 61 69 102 174 165 77 440 313 284 592 57 538 203 101 642 64 399 450 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 67 181 294 144 732 522 435 383 168 67 62 67 136 770 71 161 60 130 162 87 481 251 239 657 73 513 51 63 113 164 153 83 162 678 64 390 497 521 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 698 614 85 166 258 241 54 145 231 476 732 218 503 53 327 446 324 522 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 59 249 53 173 133 747 547 213 406 193 68 112 780 138 92 59 173 67 66 132 117 109 64 423 233 172 655 67 101 446 70 72 202 272 53 100 83 171 79 73 164 502 366 422 54 523 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 335 324 211 119 71 76 202 186 83 344 181 96 68 65 260 142 67 237 351 524 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 171 51 103 69 173 52 526 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 146 184 318 315 293 182 171 261 341 194 222 380 105 113 446 159 143 236 150 338 201 227 262 203 132 283 141 187 303 190 325 226 229 322 200 208 209 244 171 307 131 147 234 326 405 297 324 403 339 163 297 80 193 270 303 139 173 324 189 193 267 284 145 215 191 511 333 236 150 187 226 218 333 219 295 247 154 239 168 257 183 88 238 229 236 273 142 181 212 222 275 237 452 211 527 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 80 61 92 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 90 56 134 89 529 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 103 55 68 52 97 530 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 66 115 54 67 77 531 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 80 79 60 59 50 62 532 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 81 199 141 281 105 508 127 858 929 685 592 112 226 119 168 280 479 93 98 175 91 83 1405 68 845 451 136 926 647 66 75 335 91 250 122 135 111 461 516 679 198 157 738 786 506 140 540 546 278 67 348 111 210 118 93 425 111 332 308 237 528 424 165 108 802 286 197 444 110 182 97 78 268 465 691 390 533 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 84 115 327 95 56 261 54 61 62 55 81 67 87 74 99 63 70 61 248 522 53 86 192 78 117 124 534 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 90 129 78 61 117 93 54 55 67 83 71 72 79 73 73 65 75 59 81 535 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 322 224 171 324 135 536 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 100 108 123 176 66 121 155 63 113 107 133 104 65 79 95 242 174 126 71 164 209 195 80 181 208 151 160 280 90 111 55 81 118 111 87 150 75 133 100 89 66 96 137 73 195 133 152 134 147 98 99 79 145 151 72 114 189 83 105 99 88 138 164 135 537 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 60 79 71 57 72 76 85 76 78 538 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 95 66 94 75 80 82 82 56 110 66 91 67 60 67 66 67 66 79 70 69 92 61 60 68 68 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 1137 1595 1831 1772 1324 602 1321 879 925 574 892 528 480 95 438 149 372 1771 735 597 347 177 947 507 264 1353 158 1157 505 301 962 596 159 373 1821 242 770 195 255 436 757 719 169 470 837 627 262 754 89 867 593 381 613 719 125 432 330 1711 195 533 544 1527 404 434 96 352 494 498 384 751 605 1414 473 430 821 1783 392 355 541 503 1108 185 1521 428 738 649 1014 1747 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 169 108 52 202 83 541 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 272 242 53 53 216 405 167 50 542 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 134 69 56 76 98 78 78 61 77 70 69 96 182 65 67 76 67 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 211 158 405 604 350 593 1801 1789 740 312 214 248 174 375 1796 1477 1200 214 304 128 1697 58 706 374 116 561 1710 1458 311 1281 101 118 217 941 1830 1537 645 251 94 1812 1662 322 1483 958 558 1477 165 430 106 437 1346 295 1152 1794 341 550 605 1820 1216 1842 305 1487 1525 723 1607 205 454 66 485 723 520 544 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 79 88 324 289 214 141 148 158 197 163 150 298 68 63 275 140 91 213 122 217 140 199 243 102 81 214 109 119 272 179 283 137 191 204 185 172 203 182 177 247 141 102 181 250 302 201 263 299 260 131 201 73 136 171 307 107 198 218 137 153 216 260 72 209 138 104 283 171 106 70 174 137 215 118 246 211 98 213 151 199 152 64 126 216 140 186 103 115 145 143 188 166 341 149 545 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 576 338 883 1186 83 511 81 763 1039 919 832 599 636 699 106 364 730 2058 1600 1090 290 368 323 1812 187 867 546 186 854 2795 53 541 426 607 489 325 416 1012 2042 99 1391 849 556 258 1225 959 521 581 922 704 1900 234 689 186 297 84 1276 422 60 692 2390 57 664 1197 623 1798 534 1079 446 1899 746 449 1666 320 724 229 607 955 777 546 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 93 2471 2818 2650 2419 2447 2530 951 2358 429 1525 2099 1433 1021 418 1259 2033 546 2363 2752 902 2812 1952 1524 1382 973 1235 2024 1768 2295 1360 1874 2569 865 2866 2278 1495 1752 1264 2497 1450 340 930 806 84 1246 2364 1276 1678 2742 2031 1650 1800 1289 2669 1486 1688 651 1410 485 2775 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 242 90 59 61 204 74 162 98 133 258 548 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 106 63 70 62 50 58 90 60 90 63 56 103 53 549 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 87 188 79 550 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 279 242 137 369 185 551 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 687 1394 1611 1557 261 1491 132 1078 1463 1483 1633 1584 1111 261 1495 387 1424 1485 1149 1372 792 1438 1047 674 827 1430 466 1429 1709 871 1012 1336 651 994 1592 779 1481 1513 800 1339 1478 1575 873 955 1222 1558 722 1632 367 1406 1571 1340 1626 1336 553 1482 615 1513 660 1049 177 333 1168 1562 489 1236 1412 1547 1570 1546 1665 155 1464 790 1262 1515 844 1329 1418 1252 649 1594 1448 901 1428 1473 1419 1596 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 82 233 89 553 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 154 113 134 266 89 554 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 147 114 82 64 67 130 123 87 123 66 104 97 68 147 55 102 55 89 82 125 99 113 126 118 85 105 115 123 75 72 53 71 65 74 110 72 168 81 81 79 63 90 78 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 194 132 120 448 163 556 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 183 95 79 70 82 71 83 63 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 99 88 74 101 60 80 120 86 71 558 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 1684 1076 2868 3172 17662 3169 795 17400 3440 3606 3876 2106 794 624 4570 3053 805 3387 1340 2681 1194 3963 1751 1291 1228 1192 2792 2360 3739 1367 3624 3890 2512 3343 4721 1409 1672 931 1579 3306 617 2931 2546 2550 3556 2238 1406 2228 4295 1795 3363 1240 3415 2607 2248 875 2135 2231 1565 3415 1364 1157 1403 1637 2576 14013 28166 1892 3284 1428 2683 3845 1515 1360 1623 3652 18643 1331 1824 3773 1161 763 3663 2790 2016 2130 1153 920 2086 1922 1450 1895 2452 1109 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 2772 1221 2496 4738 1472 364 138 1023 401 1006 842 288 128 142 384 321 224 224 264 274 1718 935 615 558 188 1162 214 216 1493 180 455 333 213 461 949 236 460 1336 443 235 135 321 222 439 701 272 923 348 281 188 1845 191 932 250 402 171 337 256 173 902 228 1447 156 170 300 865 1245 506 293 204 381 1231 231 174 250 432 1037 798 395 1063 1083 175 801 609 172 666 1644 268 2384 198 220 246 218 2194 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 1057 309 1887 1503 499 836 86 264 842 702 302 701 121 106 2378 1682 636 2058 1286 2448 259 295 1268 1252 119 1062 1513 1857 417 1370 938 501 2058 1257 586 1137 1246 376 1175 2096 133 1814 2056 1461 328 1399 1134 835 2339 2053 465 985 991 1518 1230 86 1105 877 859 408 1299 331 84 1852 1826 378 527 1711 784 1016 1480 694 121 271 898 841 330 1413 1002 607 262 80 357 1376 816 1262 814 104 1471 1491 152 626 443 317 561 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 971 767 1706 1998 1285 946 732 919 1299 1121 823 1163 465 535 2091 1013 682 1222 789 1810 856 1089 1371 906 612 1336 916 967 1337 1086 1280 744 1196 1241 1108 1141 1204 1049 903 1558 736 943 1158 1590 1571 1598 1674 1592 1719 944 1444 668 972 1320 1446 656 982 1265 887 824 1272 1308 631 1306 1030 1203 1564 1408 744 852 1137 873 1431 673 1140 1312 815 942 887 1030 809 475 893 1329 982 1346 854 796 1193 1051 1148 858 1371 1084 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 412 267 260 220 935 336 76 879 440 430 374 258 68 76 360 296 207 250 176 363 171 245 252 402 93 118 223 283 395 218 308 329 318 468 221 214 368 238 290 305 134 261 300 298 241 236 240 293 339 194 436 190 421 306 299 98 282 242 180 191 200 243 87 268 289 465 429 493 456 168 685 219 179 120 243 199 362 351 295 481 140 104 214 287 200 270 112 131 202 196 121 310 381 186 563 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 260 257 493 513 1515 6512 158 1045 8665 680 1370 6774 98 105 10365 590 530 7920 1897 3978 271 312 705 446 490 224 332 3638 1313 1699 10057 5397 2231 9982 752 845 711 280 407 516 532 4472 4736 1037 343 972 660 9004 8063 2961 1836 910 1486 479 601 94 389 7023 862 848 234 394 82 2587 629 943 1681 755 3734 1376 617 503 1209 7119 379 777 1056 542 506 1160 262 107 758 712 391 907 203 841 331 203 528 6641 10522 310 564 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 128 184 341 282 307 215 160 210 246 282 206 396 87 343 111 144 208 110 290 165 250 153 180 178 244 96 205 361 262 307 124 184 341 207 191 236 174 168 333 136 122 237 302 316 195 221 400 332 257 189 93 215 219 280 106 431 155 195 420 357 222 159 243 224 213 256 115 220 139 254 212 288 174 334 200 121 202 114 275 107 84 155 239 311 162 185 177 182 197 283 257 368 116 565 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 70 62 75 106 15128 79 78 7020 117 70 77 90 69 92 88 74 79 82 67 100 86 80 81 68 86 96 90 100 77 95 76 135 79 75 67 82 79 82 78 82 76 118 83 105 87 75 83 69 82 82 75 93 59 69 74 75 77 65 97 90 73 65 91 4304 11265 54 81 65 76 80 75 104 95 88 5581 82 92 199 78 66 74 115 90 73 85 85 85 50 85 86 138 88 566 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 86 96 110 256 99 86 208 109 80 84 128 84 85 65 80 85 121 76 78 65 85 120 51 89 79 63 94 92 95 86 74 88 158 78 90 83 121 74 105 109 95 135 73 83 77 75 90 65 77 76 85 57 84 61 78 80 78 64 64 72 334 309 84 79 127 88 76 191 61 87 99 104 72 65 182 87 66 64 84 86 106 105 105 76 69 192 87 96 79 567 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 183 124 272 201 118529 180 78329 55 102 82 69 81 104 77 110 88 136 74 124 115 73 88 82 101 119 140 84 73 80 127 112 72 193 59 81 115 125 89 132 79 54 92 80 186 73 111 83 90 165 107 77 69935 114195 150 83 84 77 78 60 76 93 73366 172 102 130 119 66 66 122 86 91 207 63 256 101 96 55 151 568 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 663 608 1240 1346 1858 975 932 1370 1409 893 813 1593 698 639 1458 701 580 959 569 1199 761 861 1039 646 606 980 641 710 1499 877 1576 968 906 1308 810 930 949 937 741 1187 799 679 845 1221 1328 1108 1068 1727 1282 677 1201 454 854 975 1107 826 825 1318 668 662 902 1212 799 998 811 1398 2376 801 773 668 869 640 1365 991 1079 1055 1048 854 617 985 787 584 741 940 877 957 562 893 813 826 1190 1011 1588 899 569 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 1583 795 2738 2275 383 660 183 470 1703 724 544 3746 2700 1305 3528 1292 1933 614 3292 3692 3133 591 1684 3139 2656 1352 1192 901 468 1837 1088 3131 2010 3422 647 3603 3470 190 2892 3235 1456 2989 2492 3858 617 3558 1836 1370 2227 1745 1311 3604 1459 430 1935 3498 1655 790 1608 3288 412 4105 489 2201 3810 2640 407 379 1702 766 154 3385 3182 1540 712 67 3238 3997 1118 3801 814 315 2837 2141 646 450 334 587 570 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 1587 3279 2821 3052 5174 2461 69 1705 3449 2520 2371 3281 68 76 3742 2337 112 2306 1236 2494 3320 2518 3874 3458 3622 1204 2032 1334 3078 1106 3732 3106 2205 3168 2518 243 2038 2690 1604 2640 3894 2319 2223 3007 3007 308 3699 3532 3813 1923 2851 179 2107 2635 2001 74 2677 3133 242 2960 968 2551 79 1714 1981 510 3142 3382 2907 170 1614 2920 3717 2515 2526 2852 1644 3938 1504 2514 2733 85 3007 2029 2340 3901 752 3676 1832 1631 3520 2657 3185 2434 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 97 95 143 105 1459 97 82 1197 277 1088 814 478 638 74 74 299 66 104 89 86 71 80 54 84 80 156 1210 179 79 64 196 80 70 78 87 79 110 196 195 113 117 77 107 610 390 90 342 97 918 116 81 77 166 710 101 65 69 86 55 107 151 1078 1517 73 126 142 105 149 198 240 142 108 679 81 90 844 75 57 70 95 98 89 73 145 103 98 155 592 640 110 572 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 58 113 151 162 93 67 95 88 59 78 684 63 629 411 75 68 71 69 72 97 241 106 144 126 64 102 60 61 87 80 84 122 272 330 114 98 104 665 451 101 205 58 105 94 115 558 86 78 87 66 59 113 96 97 79 94 75 75 71 307 115 115 106 95 175 62 65 74 90 94 65 62 72 132 401 604 100 573 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 1039 925 2184 2255 2150 1299 1131 1692 2148 1801 1301 2417 744 774 2464 1336 847 1687 887 2326 1276 1522 1737 1185 1027 1703 1144 1331 2162 1401 2060 1301 1539 1920 1511 1705 1528 1530 1175 2088 1234 1246 1756 2256 2328 1895 2186 2665 2641 1125 2084 827 1335 1604 2172 930 1419 1975 1300 1176 1731 1897 944 1575 1362 1732 2614 1622 1187 1223 1413 1227 2078 1372 1997 1668 1234 1462 1107 1838 1173 689 1333 1621 1396 1763 1103 1368 1435 1465 1879 1811 2591 1539 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 84 84 820 67 669 87 79 61 157 83 66 70 83 96 69 97 74 76 70 85 71 71 50 68 68 85 78 71 72 64 63 64 97 59 90 80 75 95 79 98 106 91 60 86 69 90 83 71 69 74 71 81 92 88 70 66 228 504 86 67 65 73 86 74 70 62 329 80 136 79 72 88 61 65 74 62 72 101 84 66 89 575 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 185 457 372 298 228 600 194 1596 1867 1364 1245 54 328 514 249 178 333 599 782 677 152 313 145 188 91 2841 175 849 380 288 1923 1457 82 119 324 150 495 258 280 198 928 773 82 501 1325 423 193 1402 73 1492 530 141 1120 1137 62 365 155 796 183 433 132 433 587 60 177 803 638 477 730 843 171 298 1742 620 510 235 850 599 71 402 181 147 607 983 1451 781 576 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 114 113 179 183 673 344 72 546 68 96 125 113 69 78 89 83 283 199 131 58 168 120 67 67 82 329 247 82 74 96 160 167 113 109 92 66 105 95 371 101 141 151 89 79 81 75 83 233 91 74 98 126 242 94 102 151 64 491 902 180 239 103 139 263 83 156 107 439 136 88 85 174 340 113 62 174 202 85 263 83 73 100 56 192 577 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 89 54 64 69 78 61 70 114 90 50 94 78 98 96 69 63 73 89 140 79 94 74 75 56 77 53 56 73 68 66 96 68 83 77 77 69 87 92 73 75 65 54 80 57 65 92 71 52 66 72 100 77 77 71 72 66 76 94 87 75 76 63 61 64 87 578 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 625 410 57 84 91 82 63 328 596 281 50 579 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 72 74 61 64 78 110 105 56 130 54 67 84 66 167 66 64 59 65 82 68 63 63 90 109 61 68 67 71 76 98 66 64 50 73 58 76 51 92 208 96 77 108 62 69 100 63 64 580 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 164 185 122 251 140 173 65 98 204 181 266 112 72 290 88 136 103 124 107 398 256 178 73 106 183 275 77 240 140 100 224 382 72 83 71 84 238 87 61 280 445 97 159 147 129 125 141 163 129 110 69 201 106 85 250 79 179 57 103 126 89 148 214 59 61 94 561 89 239 225 224 101 156 106 74 173 82 291 124 115 278 84 175 191 136 145 124 181 204 581 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 69 74 72 80 87 84 76 75 76 77 70 60 59 64 80 65 67 74 66 62 67 90 83 67 76 74 87 71 71 70 63 71 61 81 70 55 60 69 87 81 66 66 87 81 64 64 67 64 59 68 71 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 127 143 437 323 612 234 321 356 84 227 122 404 69 328 118 77 134 87 377 260 232 181 214 135 339 110 195 425 272 373 247 280 321 215 223 213 278 165 377 191 118 339 319 374 324 265 346 357 164 273 136 185 276 358 167 221 191 226 228 240 263 185 298 232 280 508 280 155 127 250 171 305 112 328 183 202 303 131 217 140 103 157 275 135 166 177 143 195 258 228 205 768 199 584 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 104 55 58 57 50 51 61 72 76 64 81 59 60 54 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 78 69 54 92 72 74 60 60 64 72 74 102 72 65 70 77 58 79 74 74 56 55 58 64 115 55 56 82 69 77 69 71 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 2462 3618 4062 3972 3317 1233 3310 1958 2101 1377 1931 1324 1085 149 975 304 801 3679 1625 1249 700 393 1972 1134 606 3116 318 2484 1032 663 1957 1322 327 715 3704 601 1774 377 587 844 1810 1612 397 1047 1920 1305 507 1516 157 1898 1323 814 77 1285 1614 253 885 743 4108 466 1123 1254 3211 860 1001 225 717 1131 1171 907 1676 1264 3385 1086 536 1832 4120 876 875 1201 1034 2260 465 3504 904 1619 1499 2168 3831 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 57 59 69 229 57 133 66 69 52 54 66 92 64 72 66 74 79 55 80 73 62 60 76 66 56 62 52 54 94 71 52 270 75 67 52 54 67 66 151 71 62 69 74 77 71 127 78 58 588 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 60 70 68 56 74 50 52 589 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 78 57 393 294 77 70 61 68 88 82 62 61 63 71 79 62 71 276 566 68 83 283 60 92 65 72 590 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 63 67 59 52 54 69 51 68 78 72 73 65 90 54 52 66 59 65 65 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 63 89 71 80 69 56 54 63 69 51 67 85 78 592 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 58 85 64 53 56 79 593 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 92 61 74 68 53 65 64 65 55 54 60 62 89 82 69 594 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 86 73 57 66 69 60 86 72 54 68 51 83 52 52 63 77 97 78 62 51 61 71 71 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 67 90 71 86 57 65 55 87 70 55 52 70 61 91 66 76 82 132 61 85 86 50 596 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 66 61 79 149 145 71 130 81 87 59 65 124 94 59 64 85 166 68 63 100 117 89 72 87 88 77 75 266 103 92 82 69 79 156 242 86 112 92 56 84 106 94 97 69 63 64 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 394 331 722 1199 632 65 1050 3570 3338 1295 551 391 456 123 357 637 3459 2864 2107 379 568 231 2769 101 1219 653 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75.5434782608 False False 80 86 66 72 80 65 149 59 63 89 60 75 56 74 127 148 92 102 76 88 65 61 85 55 77 60 58 99 51 54 62 50 54 61 87 64 83 95 55 74 78 54 74 65 72 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 63 60 72 76 89 65 60 54 120 62 59 57 53 72 57 73 60 68 82 55 71 64 67 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 63 79 69 73 73 60 604 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 74 110 72 86 66 146 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 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2217.0000000000 79 607 9 9 2216.3000000000 2217.9200000000 1.6200000000 418 5852 1.0000000000 1 1 2217.0000000000 64.7777777777 9 33 64.7777777777 False False 73 71 55 86 53 63 56 61 65 608 2224.7900000000 79 608 23 18 2222.8700000000 2226.8000000000 3.9300000000 420 5803 1.0000000000 1 1 2224.7900000000 69.1666666666 18 50 69.1666666666 False False 78 69 68 64 75 70 58 65 66 64 79 60 62 61 50 91 84 81 609 2230.0500000000 79 609 6 6 2229.5800000000 2230.9600000000 1.3800000000 422 5804 1.0000000000 1 1 2230.0500000000 59.5000000000 6 20 59.5000000000 False False 67 50 53 70 54 63 610 2236.7200000000 79 610 10 10 2235.8200000000 2237.9200000000 2.1000000000 425 5802 1.0000000000 1 1 2236.7200000000 68.9000000000 10 60 68.9000000000 False False 55 54 71 65 70 62 59 133 54 66 611 2244.6600000000 79 611 108 94 2241.5800000000 2247.7700000000 6.1900000000 427 3964 1.0000000000 2 2 2244.6600000000 100.0000000000 94 100 632.3191489361 False False 429 423 760 1160 722 539 380 370 663 824 747 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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 98 57 96 66 59 56 58 86 72 112 68 98 69 86 61 62 102 72 197 68 103 77 68 77 92 59 74 58 74 60 51 64 115 72 79 72 83 97 664 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 1586 2999 3542 3341 539 3732 366 2614 3524 3352 3128 3622 2426 472 3288 921 3142 3702 2630 3229 1780 3179 2378 1399 1896 2265 1111 2256 3353 1951 2882 2274 1435 2101 3882 1763 3249 3130 1707 3024 3568 2620 1780 2142 3346 3607 1620 3589 796 3495 3635 3027 3728 3460 1225 2837 1521 3470 1398 2334 343 761 2651 3677 1086 2524 2032 3717 3512 3288 3751 258 3100 1697 2903 3142 2145 2759 3153 2780 1308 3540 3137 1974 3687 3268 3359 3659 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 70 64 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 57 73 61 58 81 667 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 58 54 63 60 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 62 67 64 57 66 669 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 51 74 97 73 58 73 105 66 110 59 101 67 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 58 84 84 62 60 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 61 56 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 65 73 94 383 157 673 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 361 205 58 113 75 74 288 596 60 66 181 67 56 674 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 54 50 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 201 82 182 104 82 69 153 133 96 71 136 134 89 188 97 75 66 174 100 108 104 135 88 70 98 110 131 84 117 103 75 74 207 64 128 53 89 123 72 87 69 57 167 676 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 276 154 945 725 742 203 528 383 705 417 443 980 272 265 697 352 196 531 279 750 503 514 698 200 231 867 309 278 989 480 859 361 460 763 325 559 426 552 364 876 466 302 605 755 1020 685 698 754 878 410 468 222 341 451 904 305 363 597 490 408 563 615 285 448 391 392 800 490 289 312 436 377 722 371 692 617 362 590 368 540 350 233 485 540 391 644 253 463 443 458 558 425 965 583 677 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 360 180 58 163 827 256 678 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 90 81 83 103 50 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 96 66 647 236 546 71 390 104 374 111 138 638 206 264 298 154 307 130 235 347 208 338 508 167 76 595 248 609 246 177 401 94 207 156 275 193 551 262 90 425 219 601 315 244 245 500 284 142 117 85 147 570 94 86 294 264 269 175 171 108 133 108 97 395 156 118 141 101 321 178 479 339 205 376 159 181 148 148 248 176 112 369 215 217 201 173 109 615 298 680 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 58 179 100 69 106 94 93 304 109 681 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 791 103 700 481 305 74 702 121 75 78 94 263 65 92 281 104 188 315 145 593 88 762 165 77 252 82 66 135 89 440 178 368 100 373 145 53 64 283 223 58 79 334 65 213 144 239 82 51 76 72 266 63 51 148 160 361 334 90 231 142 62 127 149 92 66 391 166 98 57 89 66 358 270 682 984.5400000000 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 75 87 116 73 101 60 138 52 63 84 83 72 84 123 69 80 145 105 110 97 67 63 75 75 84 73 68 92 195 72 133 71 60 53 91 69 89 59 91 103 683 995.1400000000 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 52 93 55 51 62 74 64 116 68 61 65 50 66 60 59 59 55 68 51 92 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 103 131 127 145 143 123 129 81 242 149 132 139 107 171 81 182 116 102 153 129 120 95 129 94 112 99 113 122 78 113 147 90 135 132 68 94 115 104 154 116 212 172 182 161 106 128 122 117 126 144 72 120 136 76 107 255 149 90 114 83 126 159 173 131 102 108 116 179 131 118 124 144 69 92 104 132 137 118 111 104 78 138 122 137 142 685 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 51 56 247 65 52 72 74 66 61 686 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 58 90 80 113 85 97 76 79 101 56 88 69 91 128 84 95 98 92 53 89 126 122 57 92 139 72 115 102 75 107 113 97 118 76 126 80 90 77 96 70 88 135 107 135 93 71 141 98 114 127 120 113 72 82 98 123 117 104 93 104 73 94 100 96 234 112 83 106 107 126 121 75 82 75 104 67 92 116 77 78 72 78 145 91 138 122 102 148 687 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 70 64 86 60 77 75 78 77 78 67 78 65 70 92 75 73 66 67 69 70 73 84 92 51 64 60 72 67 77 65 688 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 65 62 57 70 59 59 50 60 63 61 87 74 62 62 54 689 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 390 300 434 460 242 204 137 198 384 402 322 312 81 104 423 226 222 337 176 322 247 339 348 345 252 329 231 300 427 255 216 134 242 408 301 281 379 264 253 338 290 323 285 383 325 270 301 346 410 272 308 209 421 229 346 87 395 406 318 266 217 343 135 233 254 152 140 265 170 273 327 213 402 256 307 358 137 428 267 266 217 132 182 262 301 336 261 303 297 257 470 427 463 275 690 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 62 57 84 70 691 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 96 190 68 79 106 135 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 71 130 162 63 299 171 88 174 57 166 137 166 86 94 172 91 87 151 96 60 126 93 256 200 85 100 120 66 143 87 127 115 309 128 58 101 175 72 231 159 188 156 83 168 104 131 85 98 83 187 76 61 111 94 98 72 80 120 64 122 137 182 109 93 65 130 107 145 235 693 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 68 67 66 56 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 4287 66 52 3239 6556 67 4501 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 59 59 52 67 60 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 53 64 61 60 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 64 80 124 166 225 170 90 140 250 69 218 132 108 85 66 138 120 205 139 162 140 151 113 336 244 73 116 190 75 125 154 172 149 345 89 89 80 156 215 118 229 256 275 171 87 193 119 181 80 57 89 140 189 113 125 265 202 124 130 82 96 91 185 131 102 183 73 308 65 90 72 119 108 95 75 80 168 182 202 321 698 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 66 58 56 76 85 72 74 80 68 58 89 61 70 82 82 699 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 55 68 57 67 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 905 268 1913 1085 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 550 696 807 975 311 67 949 1099 843 682 740 1145 93 112 975 375 649 714 115 75 425 810 492 846 172 118 201 903 887 109 52 165 250 111 703 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 114 141 355 368 190 162 176 140 211 77 141 202 135 144 300 275 133 224 133 178 126 199 153 101 146 125 214 117 233 138 134 159 146 205 192 190 136 121 305 157 75 124 192 254 185 183 223 272 138 159 95 143 209 216 184 186 227 137 101 199 183 177 233 225 144 253 208 150 103 189 162 252 150 103 462 163 117 157 100 176 140 102 221 118 175 85 145 162 131 240 144 173 110 704 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 213 55 110 289 81 105 124 206 326 342 229 705 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 100 107 244 216 202 179 159 119 206 145 132 219 87 76 238 155 145 124 129 180 147 134 160 96 104 171 87 76 187 134 222 108 138 138 155 182 101 161 116 216 132 85 145 198 187 205 213 227 194 130 229 115 162 187 211 144 129 153 143 133 164 162 135 159 106 137 224 179 106 129 181 88 189 122 200 184 132 143 109 131 120 85 125 170 104 182 90 140 148 124 115 130 218 159 706 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 85 141 179 108 102 105 70 139 75 98 182 214 169 128 64 194 138 69 106 78 89 93 59 58 134 132 123 82 79 92 106 91 108 132 72 91 116 142 707 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 61 226 64 110 80 70 69 58 71 60 84 76 58 73 78 61 70 70 74 75 78 73 62 71 58 122 74 116 226 54 65 183 61 65 64 63 708 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 110 130 104 196 299 139 85 146 345 117 257 84 189 92 81 129 83 241 145 188 127 240 308 201 274 81 80 72 200 214 202 114 73 68 173 327 99 119 60 117 150 110 114 160 67 60 71 96 163 113 258 89 87 129 118 276 80 68 125 191 88 170 104 69 76 88 121 122 170 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 515 408 173 195 146 122 153 57 60 226 561 805 564 222 120 234 121 175 182 130 242 130 126 451 153 87 185 110 204 138 89 127 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 195 410 712 83 213 82 55 117 253 155 86 711 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 120 695 1143 1322 774 504 1370 1826 1196 674 1229 1090 95 197 1588 567 1272 997 161 138 542 1163 79 680 1583 71 300 174 283 1149 1051 104 59 78 384 257 158 712 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 98 105 70 713 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 62 68 53 56 91 58 71 61 714 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 448 292 200 292 256 715 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 65 102 78 74 82 66 107 68 134 63 79 85 64 76 77 59 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 146 99 169 124 114 66 178 98 113 106 202 100 63 135 90 78 120 87 114 85 70 104 259 75 64 134 109 122 94 85 157 76 117 143 136 228 123 105 174 145 68 147 88 117 126 152 91 62 108 69 269 94 106 78 151 116 68 136 186 88 84 113 82 128 103 111 63 83 175 149 90 717 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 86 92 64 96 78 66 58 56 74 79 57 62 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 70 68 104 76 86 64 69 69 69 76 76 200 57 57 103 63 98 66 59 65 63 63 157 67 51 60 60 58 74 50 58 58 74 63 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 67 56 56 60 68 720 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 76 68 143 59 99 83 106 60 74 61 111 53 57 109 119 104 82 72 77 57 86 94 114 54 99 62 80 82 58 83 89 58 95 75 105 88 61 77 65 56 76 72 71 93 58 66 65 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 553 187 574 535 62 77 161 95 328 128 86 60 172 276 62 66 148 223 104 140 302 108 51 115 237 67 186 135 153 143 89 71 307 467 419 722 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 298 619 509 94 168 169 148 142 733 433 88 579 272 702 52 334 291 250 363 526 75 342 216 76 517 375 95 228 263 66 252 663 459 559 305 264 255 129 722 530 73 141 178 275 309 235 167 155 72 260 460 467 69 375 124 179 309 115 192 157 425 217 102 275 148 286 181 447 417 104 89 723 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 177 140 362 402 205 187 156 214 231 240 131 168 87 94 404 230 150 213 164 356 155 211 296 186 120 294 190 189 253 204 192 153 230 201 227 214 254 226 166 290 164 196 255 295 298 272 339 271 360 183 234 129 219 286 284 141 193 234 173 206 229 222 136 274 201 220 281 270 156 206 210 199 273 157 226 275 126 196 180 223 164 56 170 262 184 239 195 183 247 197 222 201 254 215 724 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 1472 2759 2458 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 75 133 315 106 545 189 250 274 274 187 150 177 143 70 156 76 132 153 171 189 61 112 115 276 84 236 191 148 318 97 77 201 94 92 178 113 158 142 152 93 99 170 200 101 226 216 92 130 130 149 80 114 55 75 116 112 181 276 149 218 90 125 116 71 129 141 123 147 213 146 252 102 120 157 147 127 88 66 94 228 100 726 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 89 149 149 204 235 208 99 185 275 111 152 85 148 64 109 267 132 75 104 338 89 317 360 118 269 120 64 192 100 99 175 90 148 155 279 101 176 181 273 238 67 184 140 183 82 157 115 70 98 98 87 222 113 75 146 148 83 79 174 166 141 191 96 137 90 283 72 60 98 156 71 727 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 68 153 74 728 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 4424 2140 76 72 87 51 61 92 63 57 86 125 112 82 1806 3907 56 66 64 2332 74 729 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 143 154 81 144 245 94 268 251 153 168 151 142 229 182 141 142 127 134 163 65 57 163 111 94 137 730 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 76 396 670 187 174 663 204 70 157 57 766 807 502 63 660 80 91 129 57 550 85 546 246 128 70 345 65 350 451 205 234 69 84 65 58 198 359 731 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 78 149 123 732 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 138 139 89 265 222 212 161 82 127 167 177 212 103 129 234 177 157 132 211 175 189 55 152 185 207 733 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 1230 1669 1276 1896 129 146 1486 294 709 80 650 295 1901 955 413 1876 160 76 774 818 165 165 1694 1542 486 179 63 58 1377 163 422 120 695 238 207 1310 143 137 82 1185 1976 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 409 108 101 325 937 424 95 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 335 177 234 297 166 736 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 1555 2486 476 866 1883 153 228 83 149 101 68 54 1085 68 2749 2611 106 2241 74 84 112 160 934 167 1658 1092 245 109 673 95 1273 111 50 2345 233 262 121 99 705 114 229 167 613 925 101 737 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 73 59 55 71 71 64 53 64 61 50 62 738 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 56 509 1266 568 51 57 739 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 73 163 92 740 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 74 70 130 68 68 57 56 87 73 87 56 58 86 75 159 110 67 741 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 314 247 106 135 132 742 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 1038 1638 711 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 9317 16008 9840 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 183 183 293 306 337 219 221 254 302 208 171 357 165 107 306 187 145 224 144 263 184 219 243 178 164 241 161 148 332 158 309 207 220 294 203 192 230 221 174 288 212 180 230 260 293 284 264 353 281 176 223 116 175 223 296 196 181 326 207 124 240 275 306 240 197 318 476 163 184 192 206 161 306 227 247 263 195 202 141 238 190 151 208 223 182 268 149 197 185 164 280 255 352 219 745 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 382 183 789 584 121 116 104 458 199 111 1134 690 268 992 237 478 77 1005 1035 851 89 385 794 689 372 267 250 64 460 310 973 407 944 117 934 1067 849 900 306 888 549 1154 111 1082 486 343 465 410 278 1062 337 118 464 973 367 132 399 829 120 995 95 532 966 1154 75 108 428 190 1078 857 401 134 845 1026 294 1040 182 57 771 593 115 103 60 95 746 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 352 973 755 781 133 630 112 852 754 581 842 935 609 608 288 643 1140 953 1084 909 999 255 513 346 904 292 878 739 582 911 705 470 861 389 675 1084 645 613 809 997 965 958 993 499 629 795 686 507 649 777 1153 221 1066 413 509 84 244 974 625 378 1006 1142 654 594 656 88 1120 369 588 1036 1213 572 1013 1067 151 1136 439 333 1063 629 759 622 747 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 426 2610 1289 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 2574 54 56 101 80 74 61 83 876 5315 2495 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 671 181 316 631 191 750 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 97 127 235 1302 944 540 743 284 159 1266 80 187 69 210 214 83 818 461 414 1159 51 103 996 136 265 99 1103 655 808 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 91 279 216 231 1400 879 590 695 296 177 1388 65 173 159 258 61 910 439 392 1142 67 886 186 297 246 123 52 129 1176 51 621 758 752 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 445 366 61 299 504 92 175 77 63 753 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 78 406 190 754 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 105 426 244 253 1263 942 282 791 291 151 1360 94 171 62 227 177 122 698 375 304 1139 121 793 78 332 440 60 67 262 65 81 746 74 633 677 755 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 139 185 86 88 61 170 116 137 102 143 756 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 77 91 89 218 64 75 56 160 95 62 287 757 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 251 239 446 525 497 257 266 409 439 367 308 535 199 207 548 280 247 404 260 492 307 378 390 287 222 408 286 310 443 320 504 284 353 482 322 356 380 367 274 478 294 300 415 419 533 386 491 563 532 279 455 193 248 351 461 217 271 438 308 298 360 419 227 382 319 391 542 374 262 281 316 311 477 326 448 397 304 328 251 354 277 161 290 376 316 425 238 315 368 314 434 381 570 360 758 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 579 618 136 513 302 759 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 147 78 81 65 114 69 65 81 80 90 113 50 96 77 83 58 93 60 66 89 86 76 99 73 83 111 94 97 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 94 75 132 274 129 481 524 338 317 91 72 138 242 62 96 831 357 332 61 527 356 138 108 62 230 244 76 381 88 413 422 224 316 280 166 58 195 85 83 58 246 258 148 151 301 238 76 474 120 106 195 90 114 208 366 209 761 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 76 254 193 125 290 138 69 762 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 64 431 154 197 129 763 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 65 60 70 93 92 764 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 70 107 66 75 60 57 77 72 54 65 69 54 53 63 59 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 778 1038 1313 1277 897 322 871 480 554 385 533 321 258 215 72 188 1197 417 372 172 92 544 296 145 776 68 694 283 149 583 316 74 205 1245 104 506 93 135 218 479 468 92 277 548 357 126 475 557 293 210 363 417 208 159 1234 86 306 305 966 207 256 164 288 296 225 461 324 962 308 114 514 1221 222 210 310 269 694 100 1079 213 434 403 615 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 65 123 56 767 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 52 64 88 96 94 69 145 58 81 63 68 80 89 86 76 75 70 89 86 64 71 73 67 88 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 368 288 682 1112 69 543 85 915 3558 3269 1177 461 318 390 67 260 565 3408 2822 1997 333 490 222 3288 86 1096 584 180 937 3133 2617 505 2260 152 218 312 1549 3583 2656 1042 417 119 3659 3179 553 2752 1496 904 2478 227 718 173 698 153 2261 460 2077 3221 560 885 973 3289 2101 3414 425 2499 2807 1080 2744 351 774 81 716 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 251 330 227 212 392 185 139 51 126 132 128 97 439 408 227 68 312 124 159 118 107 138 109 166 118 396 180 76 356 220 136 147 107 304 101 76 66 215 146 126 199 128 129 160 144 241 120 178 66 140 255 389 770 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 183 183 549 533 412 310 276 351 506 400 334 780 152 120 648 284 171 426 206 541 289 405 464 282 173 483 251 300 670 320 634 293 329 470 371 313 423 340 327 467 262 275 410 478 622 404 536 708 630 286 477 126 350 354 535 194 397 636 223 323 384 453 224 408 312 279 555 385 258 222 386 301 360 379 445 423 228 363 326 417 269 124 321 426 336 419 237 260 361 301 365 497 822 328 771 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 73 91 187 102 63 122 127 85 149 120 83 101 64 102 258 188 124 96 66 58 182 98 81 131 324 83 115 88 74 143 242 69 212 156 99 69 157 142 80 110 94 70 239 67 109 85 60 64 155 89 111 294 88 133 101 162 81 124 210 124 67 216 106 100 117 131 772 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 82573 94218 92862 81571 92683 82949 28504 76697 14090 50022 69819 47545 33007 12295 40805 98361 16694 97964 87467 28138 102036 65890 49327 45197 30441 40464 63216 56557 76051 62 44690 90144 86700 26275 98449 75819 46598 54597 40231 96417 48350 10245 28299 24904 40239 77786 41395 55795 91556 66412 53711 60139 41417 90335 49275 56283 21353 46575 268 15881 97959 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 11104 18144 11321 8899 39447 16182 2713 12188 1353 4956 6582 4379 2925 1119 6275 22626 1533 21154 11723 2484 18572 6055 4791 4388 2726 5858 9563 5707 7844 4034 36767 14690 2328 14347 9318 4436 5401 3631 31371 4489 873 2427 1994 3905 8875 4005 5389 18765 6902 5132 5991 4053 10681 4609 5422 1959 4706 1284 23597 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 63 225 65 180 173 93 121 111 159 255 775 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 259 370 364 244 472 284 77 191 159 259 206 150 195 482 90 371 200 129 377 165 181 279 128 160 160 198 316 147 505 348 93 295 186 142 200 146 411 148 151 126 109 237 137 205 219 227 152 159 148 296 74 132 84 146 144 412 500 776 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 584 1129 1573 1285 143 1569 137 1251 1458 1531 1613 1461 936 145 1268 272 1186 1501 1069 1245 666 1143 915 510 712 1085 391 1374 1500 700 1268 843 511 860 1550 684 1286 1199 639 1172 1489 941 662 781 1334 1472 577 1681 254 1480 1371 1160 1494 1627 401 1567 541 1624 511 911 100 255 967 1452 366 1054 896 1535 1426 1695 1526 65 1257 607 1468 1336 878 1078 1274 1071 456 1493 1233 723 1634 1475 1508 1458 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 65 290 127 778 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 115 312 269 278 97 178 155 271 144 176 336 107 72 269 116 68 184 97 257 183 194 256 92 84 281 117 94 330 204 348 135 147 288 129 180 156 212 151 297 180 127 221 272 338 268 245 288 326 133 150 127 139 304 116 156 208 191 139 184 225 98 155 141 161 281 177 122 106 179 114 303 133 233 192 119 220 105 199 86 98 171 173 147 193 97 163 175 170 215 147 328 180 779 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 257 169 128 578 174 780 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 278 141 233 163 60 170 51 268 87 135 66 144 75 97 141 97 176 203 90 242 103 234 119 74 181 76 67 101 68 238 137 173 102 211 128 104 116 224 134 66 76 70 205 153 121 122 63 77 57 171 110 58 108 86 211 164 70 278 67 92 64 78 111 73 54 144 86 96 78 64 229 119 781 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 334 304 246 172 323 74 134 60 154 60 126 195 88 259 342 79 113 76 197 75 177 177 76 126 80 192 95 73 145 67 88 183 157 101 72 75 56 182 72 163 113 782 987.2600000000 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 917 726 693 1140 245 887 226 249 1250 165 93 1004 188 228 1337 275 180 135 673 671 538 183 260 304 147 309 217 927 244 573 955 701 737 1093 335 149 183 739 283 268 226 1000 1110 176 139 427 360 869 1349 613 337 183 425 289 288 172 267 1074 247 141 174 844 412 900 245 193 207 182 751 136 384 183 259 1330 217 236 211 256 261 238 1072 227 295 184 242 449 851 298 720 385 242 1124 1651 887 783 994.5400000000 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 222 169 410 145 521 66 439 114 275 191 142 317 363 440 169 180 211 322 217 149 252 233 275 147 220 231 263 142 342 184 358 274 250 232 76 109 223 156 113 290 154 205 234 146 208 211 154 160 251 291 142 306 96 154 256 162 217 238 197 253 116 151 261 130 98 278 146 157 193 124 154 248 241 393 510 207 296 165 161 346 231 155 112 378 66 250 253 126 270 226 245 330 784 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 225 268 337 335 271 248 272 168 322 266 144 286 261 258 444 213 209 275 259 362 249 294 231 250 276 247 217 150 288 178 310 231 313 292 236 376 311 175 207 291 203 178 212 365 271 471 362 404 288 203 352 241 276 356 340 305 278 282 236 201 340 334 306 310 261 250 468 405 268 210 303 277 457 264 248 315 240 226 252 243 191 271 229 349 156 374 215 217 250 186 306 281 288 289 785 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 71 85 99 57 81 146 71 91 131 61 92 71 101 238 111 86 89 70 99 92 127 94 81 81 87 78 64 61 75 93 66 63 76 66 87 57 117 54 95 66 71 110 92 99 126 88 71 60 100 70 63 83 107 69 93 53 132 95 79 132 65 80 786 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 60 81 76 79 71 66 84 77 60 77 68 68 72 57 64 83 80 75 75 67 56 64 66 65 98 56 72 54 59 63 108 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 532 486 537 590 334 312 202 423 553 606 421 448 180 162 564 451 360 489 265 478 328 561 566 538 428 471 341 461 664 414 332 207 433 553 523 439 520 468 437 515 461 474 433 519 581 405 491 502 660 372 447 311 532 268 514 182 583 583 479 369 386 539 150 508 454 245 227 374 322 437 414 372 510 384 451 461 229 552 343 477 396 195 275 325 452 523 392 423 464 464 885 681 673 377 788 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 64 219 242 354 160 95 151 115 105 228 58 173 115 164 87 181 221 78 90 142 100 361 148 152 83 101 307 151 300 232 234 114 154 361 293 414 158 122 859 163 85 282 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 74 104 62 88 78 69 57 790 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 68 61 69 85 60 73 791 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 99 139 155 145 24382 77 53 25306 155 110 67 109 163 136 86 121 83 156 84 148 185 102 143 91 159 166 77 82 179 140 89 120 164 92 145 184 162 72 153 145 105 141 114 157 109 108 138 86 100 152 134 115 96 110 105 77 185 134 18730 38830 175 63 101 95 93 114 78 101 128 26780 111 131 87 74 95 120 115 207 166 71 140 123 179 154 121 792 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 57 110 115 77 122 118 58 103 107 87 97 102 72 103 115 101 71 87 81 131 65 67 86 68 125 82 127 123 91 86 106 121 86 98 87 124 63 113 95 76 116 104 64 83 87 84 92 94 65 107 73 71 103 80 79 121 83 69 56 68 85 75 81 94 82 113 84 79 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 361 141 139 338 185 794 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 128 171 89 117 65 138 76 120 186 160 105 59 85 128 71 100 161 115 72 152 153 130 124 93 70 95 60 184 145 62 80 116 114 93 255 63 188 163 63 115 66 68 149 88 62 149 86 54 56 61 63 98 84 119 182 99 91 81 144 156 160 53 84 120 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 315 2094 1229 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 189 314 345 224 503 153 245 554 248 409 230 309 161 122 246 218 139 253 121 134 244 439 289 352 285 299 149 346 269 269 279 166 373 413 192 189 380 277 201 385 304 263 246 191 368 218 201 224 388 224 232 116 174 162 368 137 401 165 289 248 184 203 103 450 327 236 482 162 364 381 162 299 166 141 339 264 259 304 147 336 202 145 208 146 294 256 296 228 314 285 474 375 318 188 797 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 220 314 335 393 160 365 437 55 359 260 336 428 70 373 175 252 286 178 278 179 332 69 63 81 339 356 97 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 63 89 53 86 113 62 87 100 96 105 77 76 87 67 68 96 84 89 61 107 67 68 62 77 137 99 95 98 94 51 77 76 69 73 62 75 77 112 84 83 76 68 80 101 69 83 70 58 55 63 52 57 63 105 59 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 70 63 77 66 64 83 61 74 75 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 71 63 66 72 63 75 79 801 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 514 621 952 1115 711 797 596 506 884 705 633 858 592 566 1084 374 631 475 571 1028 547 791 728 621 559 658 598 567 757 464 717 647 596 737 835 823 680 623 398 761 545 521 584 619 992 1133 1187 1011 965 517 1041 630 850 977 744 822 680 839 577 600 724 670 857 656 670 693 1197 1082 630 601 815 688 1011 622 642 854 550 569 558 475 650 676 647 908 549 876 574 519 646 545 944 734 787 705 802 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 87 50 63 66 77 65 56 70 56 57 51 62 60 97 58 803 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 61 63 64 74 58 63 62 61 84 82 50 55 52 57 55 804 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 219 1131 453 339 125 2212 100 3128 1390 1707 1953 750 325 87 583 209 649 1148 1650 727 427 673 145 320 291 2336 262 3544 2426 562 3001 1691 125 349 960 185 633 638 415 441 1035 2417 210 351 1946 660 353 1631 144 956 866 389 1034 1536 116 1478 217 1296 402 381 137 622 2129 195 214 1323 1094 1067 1187 1364 77 450 234 1408 1150 1969 250 841 715 165 795 295 207 1070 1351 2324 1519 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 63 277 133 81 78 81 59 60 64 72 93 71 59 74 83 61 64 62 59 104 53 140 271 61 226 66 66 65 806 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 71 105 82 238 279 137 64 145 290 101 229 126 62 93 104 74 175 153 197 76 248 304 141 261 82 65 205 194 184 106 70 67 80 130 341 94 114 133 81 98 113 164 57 78 57 78 129 104 287 103 104 280 74 70 113 62 175 101 54 93 138 134 173 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 180 140 79 68 60 96 193 308 178 93 69 75 81 177 59 54 58 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 477 325 390 387 241 809 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 80 96 53 123 160 83 281 278 241 281 219 119 89 71 129 243 81 77 470 76 306 165 298 84 102 66 106 105 101 149 181 85 313 169 421 188 106 109 110 236 84 75 69 65 76 171 79 108 75 136 125 142 80 115 87 279 121 59 70 102 62 261 352 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 170 333 362 279 126 368 487 362 137 329 275 410 161 395 278 138 326 178 431 76 82 315 372 131 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 340 232 210 268 219 812 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 65 97 67 58 74 148 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 247 158 120 185 158 814 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 256 167 211 206 64 83 59 174 85 163 130 67 58 96 172 101 89 62 57 75 70 72 72 64 116 65 87 85 157 66 63 184 61 70 299 364 73 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 76 120 54 52 99 55 59 58 59 69 59 63 56 60 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 58 72 62 52 62 62 55 80 59 66 55 86 58 63 62 78 70 817 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 110 217 54 78 63 67 120 71 75 92 65 103 56 201 60 71 106 51 114 135 129 103 161 62 98 175 62 93 72 103 469 82 57 104 67 105 66 143 59 58 82 90 79 818 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 81 94 95 62 65 56 60 83 63 74 66 70 59 60 53 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 61 110 90 52 142 138 66 84 71 97 71 70 124 93 59 64 126 67 154 88 103 155 820 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 82 67 112 125 168 159 130 78 136 186 171 158 125 244 96 120 356 315 137 105 187 117 215 280 160 164 127 234 69 214 166 90 139 152 96 240 129 90 201 158 135 184 242 136 125 106 95 53 146 176 272 169 255 125 86 216 108 361 209 125 63 283 77 295 83 104 120 135 135 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 57 71 106 87 69 108 106 64 66 56 90 63 92 79 124 83 77 116 62 94 67 95 59 77 72 71 82 65 67 78 52 90 67 89 67 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 66 56 120 180 167 56 204 58 53 60 135 217 60 65 158 192 77 211 236 69 170 53 159 55 823 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 66 53 65 75 69 67 89 60 74 78 50 62 66 55 824 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 871 371 1022 1002 173 158 372 277 76 98 87 62 509 311 180 184 86 300 491 55 165 147 75 213 312 152 387 127 106 57 106 250 52 230 87 76 613 296 53 101 156 67 263 411 62 87 83 150 82 115 372 105 132 237 91 317 266 190 104 174 740 747 56 176 81 77 693 825 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 503 81 981 770 154 271 98 345 266 92 239 1273 710 139 889 418 1169 102 115 522 546 459 573 766 176 600 364 162 873 622 189 346 521 124 406 1070 767 912 529 118 478 439 227 1185 843 171 243 330 442 486 383 284 279 157 446 93 758 741 103 149 556 243 309 512 224 64 355 335 120 730 345 205 73 101 453 283 493 338 733 670 202 133 89 826 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 1013 835 1775 2087 1246 1036 734 1081 1479 1140 849 1287 482 549 2006 1117 757 1241 858 1942 923 1175 1510 1021 754 1304 1029 1043 1420 1104 1304 864 1304 1333 1114 1325 1247 1125 1023 1546 819 1048 1156 1596 1533 1625 1652 1696 1665 931 1484 743 1131 1353 1522 689 1133 1332 927 901 1396 1395 687 1463 1081 1180 1807 1536 899 927 1248 948 1555 799 1179 1270 824 1072 883 1120 941 481 925 1351 1020 1369 930 889 1233 1087 1261 1073 1427 1116 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 793 1312 1155 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 83 70 122 118 498 74 269 99 81 92 169 55 110 75 52 89 56 60 93 104 61 71 71 75 64 85 91 129 55 95 100 111 141 68 64 136 249 63 76 53 52 119 77 99 71 95 829 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 99 70 75 89 61 136 109 68 96 55 67 91 95 71 81 61 77 830 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 74 93 195 68 73 135 143 271 147 831 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 92 116 72 832 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 69 59 121 537 221 363 177 289 175 192 177 129 53 123 86 141 69 375 169 163 87 113 71 139 238 134 112 94 178 315 257 241 110 230 164 67 145 133 123 267 59 177 228 163 127 186 147 96 148 166 206 131 149 108 274 183 289 466 304 121 125 249 103 179 96 259 203 85 353 109 136 92 181 95 157 146 135 94 209 263 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 67 125 139 65 341 58 129 258 144 90 168 66 205 90 72 186 149 83 178 189 239 85 252 112 208 89 166 110 63 89 238 183 84 119 115 119 834 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 173 155 180 267 2961 70 1438 129 127 117 206 90 83 167 111 92 146 137 76 104 112 101 76 161 319 77 113 165 63 109 281 96 200 1230 2687 61 79 167 188 188 1628 63 86 169 60 59 73 72 137 220 234 200 835 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 90 119 72 95 151 77 170 147 99 131 99 121 127 142 96 66 105 86 137 105 86 70 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 89 103 59 62 58 53 64 62 55 837 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 88 184 107 111 116 139 76 124 94 69 270 78 64 125 838 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 519 585 1963 2581 61 189 1865 142 312 171 984 156 818 510 223 618 239 190 1165 1264 86 300 2693 2029 249 244 2147 251 256 420 279 323 1652 59 262 196 1823 2378 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 564 85 201 470 37848 50620 37675 60416 3715 2894 45912 10790 23006 2505 489 1226 21544 9620 58059 30716 13591 57769 4663 127 1529 2671 24987 26659 5395 5235 52808 45820 16094 4474 1891 2254 40397 4978 520 14811 3641 162 22662 7733 6024 40906 1156 4226 136 976 4130 560 920 2744 39408 60916 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 1391 109 164 95 67 76 70 957 1380 66 72 59 841 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 96 73 72 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 3410 126 790 99 129 153 109 179 73 74 138 63 117 167 547 78 76 116 78 152 82 223 184 151 484 64 718 2149 55 76 72 322 367 993 128 304 481 87 163 193 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 81 66 94 64 83 56 72 83 84 70 57 60 89 56 74 57 74 68 75 63 59 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 213 152 219 243 109 845 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 487 538 235 203 769 325 820 691 545 74 383 415 259 163 61 80 530 530 227 182 253 846 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 58 142 129 78 81 88 206 147 73 162 75 77 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 78 110 143 160 219 156 137 103 244 59 156 68 69 134 164 141 61 65 270 227 191 293 167 65 62 86 142 139 77 157 145 67 182 193 95 197 172 69 138 195 88 94 122 128 93 113 123 169 139 88 131 78 104 108 177 76 156 222 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 157 74 76 91 112 62 64 82 85 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 173 219 147 3193 120 2776 217 331 270 105 102 133 109 171 253 182 118 101 181 342 198 212 564 95 215 282 64 140 174 232 183 197 195 132 150 236 142 722 191 167 93 197 218 65 203 168 102 200 231 175 107 231 263 263 158 72 149 328 234 2314 3577 248 699 150 264 624 172 172 190 2018 103 165 422 153 105 176 99 176 82 317 950 213 139 865 346 254 162 850 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 960 855 1345 1639 587 1249 247 466 1798 1303 1071 1224 63 209 1958 697 308 1441 354 825 773 1212 1141 944 847 462 767 776 2044 472 1938 1169 599 1857 1292 538 800 516 983 1387 777 899 857 1528 1539 421 651 2009 1669 637 1548 719 1277 704 817 169 1184 1463 595 989 398 1216 146 643 1100 386 519 898 881 750 1103 1003 1388 1329 1298 1271 223 922 891 1008 850 68 1133 1034 935 1049 576 1091 1190 769 1147 1396 2083 974 851 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 925 588 1575 701 852 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 341 155 512 259 853 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 70 70 56 67 90 114 87 58 63 854 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 68 132 84 99 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 164 392 696 320 64 227 59 89 309 396 321 1366 90 403 580 589 238 185 507 533 217 278 195 564 466 166 665 398 256 289 257 451 361 221 612 1038 764 505 333 588 307 1046 353 208 1206 359 445 498 213 431 256 280 624 928 142 398 535 573 191 376 537 194 376 338 96 243 425 809 367 176 936 403 387 291 69 555 367 954 480 299 205 494 314 204 442 754 344 209 967 455 566 538 856 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 83 143 187 182 92 69 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 616 765 940 511 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 68 153 140 100584 65981 62 62 91 72 80 65 54 64 86 63 59 78 94 59 59242 99612 70 61972 80 117 81 57 116 170 59 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 265 365 220 196 268 68 96 860 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 1150 1107 2020 2230 2914 1920 1474 2225 2253 1532 1338 2564 1022 995 2516 1336 1097 1601 1059 2222 1319 1503 1799 1196 1083 1704 1133 1241 2470 1397 2896 1735 1619 2062 1452 1694 1536 1624 1284 1966 1381 1238 1486 2020 2209 2053 2144 2870 2195 1137 1951 888 1397 1678 2036 1340 1453 2153 1320 1076 1704 1969 1259 1854 1407 2316 4390 1530 1471 1291 1535 1213 2292 1481 1870 1806 1546 1392 1159 1663 1391 1011 1338 1725 1437 1792 1147 1499 1400 1452 2028 1738 2578 1561 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 1372 620 2836 2162 312 517 95 473 1688 650 480 4669 2657 945 3914 1024 1827 390 3866 4027 3056 403 1455 3014 2600 1472 1000 917 378 1702 1225 3641 1578 3612 477 3682 4126 93 2970 3461 1243 3308 2108 4334 439 4408 1787 1324 1693 1653 1028 3754 1294 363 1748 3938 1313 561 1435 3185 72 410 3688 460 1939 3654 186 286 1666 682 167 4328 3084 1634 545 3392 3951 1014 4020 677 204 2774 2076 428 419 282 421 862 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 13367 34531 23392 25308 179 21022 228 21479 21433 20485 21376 30582 20402 752 20230 10976 20719 30711 29754 35364 28576 34545 9846 17062 11986 22179 9646 22675 20953 18952 22173 24822 1836 16911 30918 13949 21783 36212 19855 19200 21329 29899 2128 30325 22666 31912 16408 20859 1455 26046 19639 16571 20832 21620 1444 35346 8161 30021 14839 16608 122 209 30943 21344 1491 13743 30440 31088 21159 21787 21517 148 36979 13428 20685 30939 34525 17533 27651 34329 6303 37313 16004 13374 39155 20576 21601 19934 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 31529 14856 23987 3276 23895 24430 19986 14919 25548 19544 23969 24251 17864 25081 12643 3710 3605 14729 31746 21990 69 21572 26109 13641 16379 12637 25082 30357 18373 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 211 176 97 66 93 82 84 56 214 107 107 865 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 1915 10682 5339 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 69 50 24459 68 7707 109 96 116 78 105 73 73 88 70 68 245 105 121 167 69 71 98 117 88 70 65 164 89 126 66 85 2442 15547 95 111 107 117 94 80 7387 95 81 67 102 60 127 190 867 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 72 104 350 169 153 278 1555 1101 582 800 339 73 214 1554 258 152 57 242 66 912 108 266 293 97 92 949 541 496 1347 338 119 1028 86 83 58 170 297 838 88 334 145 126 1346 57 99 716 895 118 868 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 66 84 90 181 255 76 117 188 148 85 131 73 106 203 140 94 89 199 59 263 195 91 293 201 75 104 86 109 223 61 230 122 76 183 98 107 74 141 204 150 85 65 108 147 87 185 147 175 181 79 60 127 184 68 120 109 68 176 287 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 128 252 233 308 1834 1179 874 929 341 68 234 1810 63 242 62 222 338 83 1169 576 508 1481 89 78 1182 197 304 339 124 158 1615 53 822 999 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 12558 89 98 61 165 66 145 10546 16399 118 7378 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 55 94 127 72 5338 581 3792 548 2140 1619 647 1152 83 463 108 160 121 68 210 2228 919 584 441 110 80 59 62 319 233 290 145 91 742 597 527 1922 199 87 266 1268 56 76 70 138 82 129 4152 5817 114 521 69 98 140 484 196 278 2724 107 69 1339 140 94 64 140 122 129 94 79 137 1054 1146 145 872 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 123 86 268 399 747 966 459 335 5961 5629 485 3732 147 336 177 214 144 131 149 228 2436 1163 126 1195 810 266 1054 174 198 218 184 523 2574 3036 857 234 151 6240 4641 216 1949 332 737 151 616 5709 190 187 481 233 437 231 688 162 119 87 2849 1022 769 389 200 371 154 93 220 485 184 166 79 214 183 4447 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 1828 2486 1146 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 68 109 72 127 324 77 120 81 180 80 101 58 70 99 418 875 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 1740 1787 3706 3864 3680 2416 1833 3063 3624 2679 2109 3784 1217 1238 4324 2286 1605 2831 1672 3850 2234 2654 3030 1922 1596 2889 1927 2203 3874 2223 3457 2234 2493 3257 2572 2837 2614 2426 2131 3490 2046 2184 2846 3682 3802 3229 3480 4445 4109 1921 3512 1397 2671 2664 3431 1621 2601 3631 2144 2041 2666 3259 1713 2918 2229 3122 4495 2921 1796 2117 2590 2133 3800 2408 3252 2964 2278 2423 1809 3014 2200 1172 2229 2817 2403 3119 1838 2232 2413 2320 3195 2962 4430 2570 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 78 160 175 130 52 66 77 113 878 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 131 66 61 77 57 100 83 79 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 1344 66 224 1039 824 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 57 172 65 364 177 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 1757 4708 4336 2884 1513 11963 1545 16526 18263 13250 11817 3310 4863 231 2551 2057 3188 6151 12586 3282 2399 2869 1988 1934 1467 26004 1602 19103 12403 3465 18164 13954 839 1833 6748 1706 4505 2395 2487 2081 9676 11380 898 2291 13763 3875 3035 14510 498 14726 8968 1778 11467 10751 528 7570 1026 7195 2067 4416 413 1548 3184 10445 461 1699 10788 6173 5401 10804 8587 422 3649 1673 15953 6262 8677 1931 7901 3053 899 3376 2067 1724 5764 8949 13744 8428 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 80 803 223 522 57 269 144 265 199 127 53 478 88 63 61 57 208 97 100 624 91 134 254 69 267 374 64 129 73 98 883 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 117 88 1193 744 466 80 514 53 72 57 90 106 140 128 71 75 58 1139 726 119 85 152 94 102 109 105 811 63 119 237 77 76 100 119 159 74 141 591 110 749 96 190 85 183 73 363 82 66 130 110 126 113 110 140 76 59 884 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 71 101 66 79 83 155 124 105 91 64 85 132 95 250 100 102 108 56 89 89 53 79 128 96 83 129 157 132 63 72 85 94 80 57 69 67 105 70 92 69 130 80 122 57 124 97 71 65 143 59 93 115 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 999 2472 986 886 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 177 100 369 472 321 271 788 118 87 250 246 104 127 58 56 67 475 660 355 471 290 432 59 78 150 360 245 87 667 389 285 423 332 513 192 237 65 65 470 269 288 289 377 388 117 402 241 275 264 76 180 145 385 532 338 887 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 1373 70 627 129 73 60 66 71 341 55 67 77 82 68 1345 104 180 76 888 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 105 127 83 176 101 106 82 178 127 123 99 136 79 344 215 154 129 248 189 99 200 324 197 166 477 91 73 98 116 138 162 99 195 146 114 153 115 56 232 74 160 147 142 79 83 73 107 227 201 51 152 136 69 119 116 176 125 889 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 53 157 57 104 169 67 87 82 104 127 81 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 73 101 199 61 891 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 291 391 1057 771 1541 523 429 871 420 523 306 998 198 174 895 337 224 424 260 835 623 550 412 493 306 828 281 502 982 528 965 315 541 794 547 576 586 644 370 932 519 309 717 782 909 634 843 906 942 553 698 244 483 632 959 385 554 430 554 535 633 646 378 653 552 785 1346 682 546 401 566 418 610 291 839 401 412 668 294 629 290 180 334 652 323 360 452 167 610 656 486 508 963 321 892 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 57 86 70 69 95 57 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 1 893 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 17373 25032 31667 30362 23704 9159 22537 13604 14162 9599 13625 9421 7594 837 6426 2203 5653 28133 11380 8210 5285 2896 13350 8135 4301 21126 2335 16369 7568 4623 14491 9145 1954 5181 29324 4376 11885 2676 4227 6272 12221 11185 2594 7038 13067 9382 3815 11306 1092 13009 9788 5457 9367 10690 1558 6101 4645 30790 3336 7739 8877 26256 6084 6786 1410 5161 7622 8338 6519 11699 8885 23591 7588 3738 12606 30979 5646 5912 7917 7534 16620 3336 25104 6530 10944 9984 14757 30738 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 72 77 111 98 59 52 83 58 83 75 55 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 60 189 83 896 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 61 131 194 106 359 54 561 930 732 645 322 148 261 190 102 787 631 437 182 139 1329 78 616 384 149 564 724 572 92 539 119 167 224 360 851 580 616 305 96 953 741 227 655 326 506 549 71 132 126 180 69 78 518 326 533 723 338 282 341 680 491 884 94 634 594 256 633 110 63 459 591 179 897 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 3667 2849 6936 10832 5569 9784 34633 31223 11751 4843 3318 4136 923 2934 5497 32897 25826 18486 3131 5137 2212 34501 1017 11089 6024 1794 9489 29939 23876 4907 20762 1426 2184 3269 15184 34351 25033 10490 4799 1561 35504 29310 5161 25227 14580 9272 24555 2396 6906 1732 7250 20959 4998 19352 30068 5316 8752 10407 30112 19610 32612 4453 24128 25626 10661 25929 3355 7496 777 6959 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 89 101 63 491 236 227 123 64 65 83 138 151 93 191 66 119 124 120 79 371 210 169 89 51 321 54 75 84 168 64 58 61 92 66 265 459 899 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 143 194 127 143 225 113 96 78 105 89 77 288 234 148 59 199 73 107 88 58 78 66 75 225 101 198 153 76 72 210 62 52 80 101 65 157 96 62 114 95 145 63 102 91 171 197 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 1668 1517 4361 4392 3072 2035 2114 2473 3584 2842 2211 4588 1010 1011 4588 2211 1198 2797 1618 4094 2380 2961 3566 2118 1218 3723 1949 2161 4752 2503 4057 2050 2591 3398 2759 2652 3031 2902 2315 3833 1913 2005 2861 3814 5230 3221 4267 4487 4278 2107 3382 1167 2345 2687 4183 1503 2910 3466 2034 2145 3152 3599 1582 3077 2452 2202 4320 3096 1914 1692 3027 2260 3444 2072 3499 3187 1942 2792 2197 2985 1924 1040 2407 3280 2406 3383 2027 1954 2778 2596 2963 2754 4732 2563 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 64 68 73 75 63 57 57 85 51 69 88 91 73 72 87 64 68 50 55 68 83 902 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 112 211 186 120 251 125 112 55 143 97 79 62 259 206 158 206 137 113 88 61 98 93 129 76 255 131 173 142 78 117 221 111 83 80 103 117 137 86 64 143 81 168 118 115 120 160 275 903 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 64 88 57 188 68 65 68 104 122 77 85 56 69 82 182 66 54 51 98 86 77 74 50 55 113 152 904 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 490 495 1558 1248 1958 696 850 1049 656 903 651 1288 1121 585 234 663 299 1049 906 1049 1014 765 389 1168 499 636 1243 877 1376 500 764 1051 1404 874 805 974 631 1478 773 473 938 1014 1180 983 1135 964 1423 749 932 285 828 800 1522 432 844 560 903 998 918 1076 411 834 718 1116 1876 836 589 631 916 1059 897 465 1047 638 482 933 537 857 468 923 902 561 805 666 417 933 887 530 706 1293 668 905 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 68 211 175 173 153 906 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 77 107 112 115 69 71 140 80 107 149 62 107 502 60 60 57 128 114 907 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 69 103 63 119 114 100 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 28056 31274 31877 27548 25441 28229 10052 25853 4826 16649 23561 16544 11523 4350 13800 30016 5684 28240 29181 9979 30526 22337 16893 15397 10470 13839 21196 18811 25996 14992 27972 29031 8956 33590 25289 15868 18340 13679 29917 16571 3657 9902 8785 13550 25885 13961 19290 29641 22638 18407 20267 13777 30477 17264 18806 7464 16091 105 5465 30905 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 75 81 67 4106 7028 4301 3338 15351 6177 1011 4548 542 1810 53 2435 1606 1060 435 2422 8585 624 7923 4554 1018 7203 2245 1824 1654 1042 2313 3636 2142 2919 104 1481 13933 5708 878 5562 3530 1708 2001 1369 12430 58 1698 350 76 927 772 1442 3435 73 1522 2014 60 7170 2549 1941 2164 1622 3971 1757 2104 752 1809 95 445 9042 15167 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 179 181 129 337 285 208 2459 1067 79 984 190 97 75 412 409 358 227 84 312 127 185 83 84 443 637 89 202 89 2265 1056 257 217 117 96 1845 101 110 205 205 110 140 1148 120 89 100 139 78 213 83 107 96 1606 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 55 113 129 58 912 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 91 153 70 913 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 342 106 178 160 160 84 163 118 80 115 61 68 94 174 121 69 59 147 81 66 53 67 140 79 172 128 112 64 68 148 241 254 182 84 121 140 61 54 156 159 914 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 81 56 195 145 93 131 135 87 378 225 153 65 143 62 123 220 193 137 94 91 54 115 246 184 81 182 162 114 91 90 185 82 105 189 196 190 147 215 262 230 159 73 77 179 95 140 238 108 135 73 77 143 90 58 139 209 92 287 291 149 223 79 170 69 111 137 120 161 138 119 91 88 234 378 109 915 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 720 3721 1486 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 152 1432 4778 2251 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 80 123 72 110 66 93 75 57 78 138 62 63 81 81 65 62 95 73 87 96 76 67 92 74 77 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 360 124 126 486 169 919 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 74 73 111 920 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 299 131 117 259 116 921 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 402 161 135 175 141 922 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 363 223 110 537 167 923 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 438 371 311 462 242 924 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 87 402 115 925 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 1427 1123 2163 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 92 111 80 108 927 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 59 120 64 77 63 61 151 127 68 225 928 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 258 158 275 132 109 99 224 65 139 70 172 104 93 100 59 64 207 65 277 129 224 55 110 204 64 129 83 122 235 239 166 137 221 141 135 133 204 110 101 73 99 250 60 79 146 117 111 121 56 91 66 92 210 99 63 82 123 68 201 210 64 75 164 123 65 64 103 51 92 76 117 79 86 227 93 929 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 17584 31521 42483 38338 6048 44718 4151 37030 44755 40794 40780 42559 26025 5538 35769 9948 34145 42312 39069 34554 20162 33335 26324 15441 20699 32390 11718 30942 42638 20675 36151 27938 15174 24393 42350 19680 37853 34313 18848 31945 41758 25564 19934 22893 40754 40819 18130 42923 9300 44119 40829 32630 40804 41311 12806 38793 16495 43713 15482 25203 4004 8554 27724 41695 11693 28584 30341 38968 40040 44784 43008 3042 34027 18929 41311 36785 28348 30939 37527 29972 14805 41170 34790 20483 41950 41986 39206 41553 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 128 98 390 216 236 104 68 809 66 361 206 69 121 854 161 105 500 473 82 185 665 67 149 931 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 235 76 262 114 81 320 61 252 129 84 88 387 326 123 105 60 197 105 280 122 225 89 97 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 871 639 2808 1077 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 103 114 173 107 4492 199 2891 381 483 433 138 94 68 66 85 191 326 196 129 79 137 733 471 250 405 258 112 133 167 157 70 97 228 270 169 178 151 396 83 388 141 171 162 103 101 219 214 2843 7696 103 200 102 173 252 257 82 187 234 2433 165 132 465 125 237 189 126 162 58 77 106 166 96 146 210 934 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 100 75 59 548 212 85 85 93 65 55 251 265 75 505 59 493 142 59 55 210 199 108 91 135 309 454 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 311 228 168 750 287 936 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 67 416 236 599 240 138 177 88 114 466 55 324 65 149 64 230 284 143 135 391 82 451 241 525 116 128 384 139 214 111 225 78 459 230 306 207 380 247 199 247 361 245 108 65 100 187 402 147 146 112 247 211 215 202 140 90 184 481 214 95 122 106 308 105 405 152 144 259 84 154 78 58 123 216 154 126 157 184 107 133 432 119 937 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 837 442 2605 2204 2299 776 1584 1244 2170 1241 1274 2789 843 747 2382 1170 634 1738 824 2291 1443 1495 2141 708 633 2599 992 921 2828 1399 2640 1226 1346 2253 1253 1709 1440 1766 1101 2598 1397 921 1792 2160 3056 1904 2000 2403 2629 1327 1460 694 990 1395 2564 910 1273 1859 1443 1285 1752 1811 885 1419 1066 1169 2391 1505 897 1111 1297 1200 2395 1140 2099 1814 1099 1636 1104 1599 1134 683 1327 1635 1117 1887 750 1468 1503 1524 1777 1238 2794 1541 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 880 406 480 1260 398 939 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 1706 7799 2686 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 102 157 90 93 70 108 64 81 52 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 619 297 317 1294 432 942 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 73 72 75 84 116 107 61 943 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 105 101 54 59 114 109 55 90 61 59 52 88 58 101 66 103 944 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 118 115 70 126 79 75 81 53 65 105 83 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 241 152 97 77 281 360 87 214 159 140 344 118 61 140 176 66 124 163 219 54 73 113 129 82 210 127 279 294 214 244 271 63 59 147 88 159 77 231 161 134 83 201 182 86 106 386 177 160 121 297 60 74 107 165 115 359 198 117 97 91 286 149 946 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 398 111 2276 871 1858 119 1353 338 1425 357 559 2221 683 487 1111 570 235 1103 376 814 1031 728 1303 189 202 1809 669 232 2258 806 1973 800 593 1428 323 764 649 976 615 2005 886 279 1384 732 2188 1141 763 861 1829 956 486 405 298 479 1960 404 437 1170 1003 878 615 623 385 470 345 287 1399 633 221 372 414 401 1174 703 1702 1329 613 1161 674 659 573 550 1006 654 530 1421 142 795 706 705 572 532 2011 1106 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 82 357 190 2110 57 529 295 95 116 1202 305 104 113 98 101 393 473 84 81 283 433 201 184 645 60 86 100 92 674 313 1037 148 120 185 62 1012 413 71 148 805 3811 275 62 105 436 130 508 175 97 1185 439 85 122 171 580 91 63 588 73 60 62 386 851 142 948 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 52 412 107 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 286 95 3035 355 2642 66 1830 125 1033 141 317 2663 602 402 500 400 143 984 254 383 1054 323 1137 95 97 1397 585 146 2408 528 2921 769 327 1033 180 414 383 490 347 1671 641 125 1357 401 1341 583 395 309 1017 793 254 336 134 297 1593 235 174 871 581 621 348 262 248 233 196 127 1160 370 85 221 190 232 727 616 1465 1341 490 913 600 364 330 485 693 406 275 1708 82 610 412 284 283 290 1400 950 950 988.7600000000 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 71 123 115 98 131 69 53 64 84 98 114 97 73 156 95 105 76 103 113 64 97 98 163 951 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 596 686 899 973 767 649 751 464 773 681 451 741 562 667 1165 490 616 715 521 1042 552 718 670 560 559 596 683 581 664 532 800 505 757 582 611 931 748 478 500 703 533 431 619 903 720 1054 1017 1026 761 626 770 593 729 836 841 853 594 717 620 574 892 905 751 845 522 573 1078 809 640 468 698 725 1181 570 590 753 673 504 487 657 488 573 578 736 434 827 420 596 698 501 859 660 747 593 952 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 75 71 76 152 68 511 89 57 76 83 85 85 55 81 80 87 57 81 67 67 70 75 80 65 55 58 71 74 67 63 61 62 68 59 72 79 54 58 89 59 90 58 69 76 90 630 77 69 92 79 58 69 83 129 75 78 66 71 62 96 77 83 72 89 953 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 383 351 437 409 210 226 128 245 352 406 339 322 132 97 357 330 237 354 186 347 230 341 368 355 319 316 231 325 480 277 249 129 265 456 331 305 383 308 251 379 272 349 343 344 366 309 327 352 412 243 314 212 395 168 341 121 425 431 275 264 257 369 126 266 305 161 148 310 202 260 260 229 412 283 299 292 132 423 232 296 284 125 172 196 316 339 274 301 335 292 514 452 429 265 954 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 1005 56 51 178 447 823 955 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 56 94 55 52 59 52 76 91 108 59 91 956 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 18645 39809 24530 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 60 72 57 65 59 55 83 77 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 301 136 64 60 80 95 101 55 90 97 67 85 56 66 65 86 57 86 88 177 385 54 91 65 175 64 75 55 105 959 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 53 53 62 61 69 55 58 85 65 63 59 83 68 68 81 78 61 153 960 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 144 183 58 77 59 57 66 63 56 134 62 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 773 560 162 1096 648 962 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 378 573 639 772 230 712 875 713 504 597 888 59 179 766 281 477 535 98 79 336 606 58 356 696 138 111 157 723 698 62 154 214 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 74 84 103 129 100 74 75 78 67 88 62 130 63 117 79 94 62 135 93 102 123 92 106 97 103 63 102 89 103 124 64 77 119 91 73 64 106 149 149 134 165 110 98 129 74 105 80 119 78 62 101 73 92 145 116 104 83 88 82 124 128 73 87 100 134 66 93 82 75 72 90 57 96 81 74 93 84 62 124 89 126 964 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 156 78 96 151 108 150 167 106 155 69 138 75 83 94 163 126 83 100 119 114 150 209 147 93 70 84 66 112 158 94 63 132 88 184 92 230 82 244 82 151 117 75 154 147 84 156 171 212 82 68 141 97 73 110 97 212 155 72 183 207 140 76 177 180 119 124 108 145 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 2162 2165 3675 4478 2708 2905 2502 2093 3405 2765 2339 3193 2156 2122 4659 2232 2270 2603 2067 4591 1918 3007 3112 2207 2109 2635 2370 2167 3466 2422 3330 2323 2812 3094 2951 3305 3138 2102 1920 3156 2008 2316 2343 3634 3825 4526 4414 3951 3555 2117 3779 2185 3090 3538 3599 2678 2620 3340 2264 2168 3654 3394 2957 3138 2499 2730 4033 3542 2375 2262 3084 2422 4021 1970 2873 3364 2321 2232 2181 2492 2047 2310 2403 3352 2211 3442 2045 2317 2471 2273 3513 2600 3139 2583 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 101 90 135 104 64 51 63 184 84 109 60 59 113 69 62 82 60 122 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 65 76 72 68 90 134 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 134 96 61 66 59 58 59 969 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 82 200 284 119 173 163 86 141 63 204 299 223 267 173 68 77 242 181 141 79 81 251 112 130 191 126 78 91 98 152 112 105 167 75 88 90 210 125 970 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 59 127 113 317 65 81 174 92 108 94 68 119 64 81 98 63 126 107 79 98 82 101 68 97 76 85 92 112 114 65 67 148 71 81 102 91 127 116 68 114 75 81 67 87 74 72 108 85 83 103 147 93 192 367 73 64 87 82 77 89 54 65 115 301 72 76 64 57 76 112 56 69 77 81 109 61 971 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 102 177 222 89 100 224 58 165 128 151 149 60 223 247 114 227 59 140 145 119 58 62 94 263 68 66 84 82 94 62 130 66 81 195 85 94 216 97 118 88 80 101 135 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 2639 2033 904 1014 868 456 220 99 65 105 695 146 123 214 120 1254 2828 4008 101 2589 929 151 613 123 101 370 1002 92 503 76 888 992 643 1110 616 563 102 94 58 145 188 2410 584 433 1106 433 172 998 67 733 381 176 138 252 659 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 279 177 223 272 125 974 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 90 177 344 83 130 72 975 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 360 556 698 403 270 670 944 511 372 623 516 91 821 299 710 492 90 73 278 616 332 777 140 104 143 585 651 56 231 159 976 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 92 82 178 103 298 162 64 84 93 99 85 64 146 76 85 55 81 71 57 160 237 54 169 98 68 71 130 141 66 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 138 221 281 179 133 61 114 63 89 294 202 133 222 123 99 98 297 231 60 147 201 155 78 72 80 79 92 156 190 241 229 277 151 219 184 128 249 257 103 271 100 71 172 97 128 240 145 101 176 166 119 67 80 242 74 169 170 53 225 214 176 66 66 121 109 126 317 147 101 120 183 60 287 101 165 172 83 66 71 109 978 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 595 452 1057 936 303 236 101 184 971 728 656 652 1052 525 203 635 171 575 280 463 660 453 344 451 273 411 1516 198 498 178 259 1173 733 397 656 368 336 746 240 496 536 910 620 514 602 599 967 322 603 272 781 448 665 741 803 308 312 286 592 216 333 122 631 128 280 517 292 876 437 1004 585 723 378 493 454 67 188 532 426 833 259 552 644 251 686 898 1038 498 979 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 897 537 902 714 980 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 521 364 479 446 122 67 131 83 95 184 116 85 173 174 387 65 161 350 291 118 98 97 123 151 142 93 218 452 231 205 104 109 107 141 174 123 137 69 78 94 56 191 72 177 120 83 299 159 125 135 77 140 160 218 153 79 317 146 196 383 113 197 78 125 728 833 160 252 981 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 115 251 337 80 101 258 182 136 177 388 131 170 225 65 88 180 102 66 109 66 73 411 105 79 281 195 131 176 102 72 171 78 159 227 135 171 199 177 264 70 161 137 120 157 206 229 71 81 69 174 80 162 119 303 114 91 193 199 83 97 106 94 158 98 272 65 136 140 182 275 289 108 982 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 123 84 221 173 149 131 104 123 162 97 88 115 75 100 153 100 69 84 261 167 119 63 137 54 86 108 90 59 89 127 148 120 62 161 108 138 115 109 59 66 100 57 66 114 103 125 103 66 195 109 95 122 73 116 57 115 77 150 168 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 79 67 70 115 61 57 60 70 75 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 166 146 259 274 93 63 246 203 198 116 343 150 83 188 56 185 74 128 206 363 147 212 101 146 400 70 112 312 223 105 178 122 120 223 102 160 169 244 190 174 178 177 271 95 225 90 279 151 168 225 230 138 114 62 186 105 62 225 102 143 100 244 166 117 182 327 144 149 116 196 130 199 69 146 169 105 165 237 297 130 985 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 68 54 228 111 66 94 145 109 78 117 182 66 102 80 59 83 104 75 58 65 240 74 202 125 108 61 102 77 74 130 111 57 94 70 177 123 138 63 106 113 151 60 102 89 99 65 118 77 69 86 128 75 67 63 103 75 84 146 128 247 101 986 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 63 91 80 109 236 80 57 74 55 62 100 79 67 73 64 60 65 93 69 68 81 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 188 101 108 163 147 96 73 120 111 66 90 242 150 94 79 61 60 90 70 81 143 101 126 64 85 82 65 132 117 70 97 77 77 67 57 81 107 189 988 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 59 62 60 82 59 61 53 52 77 60 60 71 68 64 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 737 471 524 498 574 696 578 464 827 573 573 808 559 504 614 381 305 399 403 560 528 689 426 343 487 479 398 371 761 456 932 612 419 683 623 417 338 605 358 443 455 409 447 532 944 369 573 661 500 467 669 327 631 592 531 632 523 659 381 592 445 615 620 436 335 486 614 385 595 340 479 601 645 575 500 635 445 363 305 637 552 562 630 480 516 396 393 541 454 439 589 594 670 525 990 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 108 125 163 168 188 157 168 113 208 184 156 212 167 163 166 102 69 140 114 149 135 182 102 109 135 117 111 77 240 93 244 181 117 191 168 128 100 112 113 126 129 101 123 203 204 120 144 245 152 110 205 98 164 163 176 169 161 177 123 156 127 167 163 98 97 201 113 133 87 129 220 202 153 125 189 130 102 191 143 147 192 155 134 82 91 182 126 118 211 182 192 146 991 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 759 59 364 57 66 90 72 83 4414 565 58 50 274 60 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 1476 2167 1860 1940 2899 2996 2099 2449 3476 2256 2357 3388 1896 1843 2034 1302 1005 1469 1583 1753 2040 2793 1403 1372 2048 1597 1400 1301 3064 1672 4012 2908 1453 2966 2832 1442 1148 2537 1207 1604 2031 1266 1652 2282 3879 1375 1817 3160 1542 1632 2794 1228 2822 2249 1766 2111 1768 2598 1337 2588 1365 2474 2044 1293 1192 2701 3336 1307 2626 1276 1588 2784 2805 2611 1849 2356 1991 1346 1159 2724 2086 1861 2835 1692 1944 1296 1464 2438 1603 1476 2502 2189 2765 2581 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 2021 695 2456 2454 139 162 186 663 476 181 96 99 1060 505 336 267 597 67 1014 214 132 54 197 555 62 167 808 193 115 62 69 91 418 425 87 100 63 1131 477 182 75 130 416 815 81 332 174 94 142 678 78 97 188 408 148 543 542 345 218 349 1029 1629 87 107 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 802 180 1672 1227 327 520 164 590 474 201 431 2009 1116 314 1516 709 1931 152 217 874 846 742 917 1301 346 967 631 323 1485 1043 354 599 809 293 724 1778 1254 1575 873 229 788 775 442 1967 1411 266 391 526 845 834 688 502 476 284 731 174 1230 1269 208 305 939 474 540 870 427 116 605 550 191 1116 586 380 121 198 802 474 836 575 71 1241 1057 77 355 280 172 995 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 3363 2744 5965 7265 4350 3628 2398 3521 4762 3853 2856 4059 1676 1722 7338 3671 2497 4191 2843 6867 3094 3853 5181 3329 2423 4318 3296 3612 5058 3726 4451 2817 4396 4191 3931 4576 4149 3598 3300 5432 2653 3473 3959 5455 5295 5291 6125 5773 5758 3236 4944 2425 3702 4435 5108 2388 3616 4436 3206 2974 4878 4783 2108 4891 3769 4256 6019 4904 2685 3226 4274 3163 5050 2551 3994 4279 2980 3672 2935 3728 2919 1689 3280 4718 3371 4828 3114 2886 4406 3695 4199 3542 4505 3860 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 91 63 92 69 58 83 52 997 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 929 822 174 293 236 998 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 76 127 236 158 2336 304 1373 322 334 181 214 186 179 75 193 88 200 82 147 160 213 58 96 131 114 395 127 237 189 155 366 158 88 191 107 140 247 163 185 152 141 81 101 241 246 114 291 245 168 166 160 172 94 139 94 82 127 161 897 1246 183 251 91 128 134 167 138 142 800 234 165 266 84 102 138 150 144 93 65 142 82 170 222 110 999 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 132 128 361 321 409 588 470 211 386 617 209 112 359 150 364 159 221 580 320 95 174 218 863 172 780 402 205 782 349 147 398 188 277 435 234 305 365 309 206 373 392 519 152 501 103 390 267 488 215 322 152 294 125 194 255 349 491 290 129 321 312 95 208 250 342 404 318 405 108 348 348 226 628 75 78 206 120 253 353 172 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 92 121 63 73 63 101 74 63 56 56 68 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 450 437 743 439 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 86 258 100 154 94 158 112 110 91 74 61 100 182 94 92 60 68 98 112 72 109 182 134 121 69 142 81 106 83 85 155 71 114 81 81 78 56 115 96 81 91 97 70 152 110 136 221 145 64 135 70 129 71 101 108 209 76 68 99 104 68 57 71 114 128 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 73 86 73 93 98 74 98 89 72 76 69 90 64 91 61 59 96 65 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 397 370 433 442 23204 275 11846 509 241 320 334 263 101 199 99 203 300 176 108 127 136 161 92 119 251 65 292 280 97 466 503 83 150 328 109 150 163 95 415 167 124 520 187 236 309 500 317 128 297 479 352 132 355 91 9762 21697 238 208 118 267 64 709 300 368 12598 206 156 224 426 224 251 325 120 142 139 246 70 65 362 375 350 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 122 152 105 96 205 219 239 128 145 138 134 190 180 93 108 119 100 124 61 144 100 74 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 78 140 211 285 85 66 273 266 207 279 76 160 168 75 121 261 139 170 89 61 106 121 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 100 567 560 424 711 572 429 351 125 230 53 138 72 154 599 642 766 121 807 223 148 66 221 300 59 580 321 126 754 706 205 88 453 98 54 100 101 813 61 123 147 72 471 283 263 93 763 80 157 143 111 516 484 99 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 91 251 117 84 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 75 3769 5186 3817 6304 363 305 4704 977 2285 281 59 84 2185 949 6046 2870 1308 6043 542 66 271 2498 2771 533 544 5555 4632 1616 445 190 212 4231 540 1380 375 2161 752 635 4133 425 72 440 83 285 3902 6398 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 1968 96 78 81 67 73 61 1211 1658 82 50 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 6056 1375 69 140 133 1369 4256 64 105 1883 68 136 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 2915 4020 1919 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 1469 2158 448 914 1686 146 199 145 141 1161 2422 2120 121 2146 57 56 75 79 92 122 135 915 142 1429 999 201 97 643 82 92 1365 96 2117 186 235 152 107 759 91 202 141 597 921 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 245 215 53 84 65 139 245 69 64 57 80 151 72 78 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 55 128 59 74 57 97 75 77 248 85 200 86 57 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 81 103 286 213 110 210 160 92 180 206 133 301 288 79 178 159 63 238 325 192 174 123 155 190 169 165 367 202 342 142 197 273 192 204 201 151 110 293 166 102 207 213 317 199 208 272 292 156 247 90 167 184 273 96 219 138 245 182 161 186 97 209 221 165 183 192 165 217 175 200 219 125 257 144 135 219 86 231 69 72 128 199 127 155 135 86 156 212 230 221 297 95 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 2299 1109 72 73 177 56 133 56 93 68 59 117 116 107 70 663 1853 70 74 84 898 75 172 68 105 116 55 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 582 283 967 534 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 73 616 236 159 175 133 302 97 77 63 101 71 79 63 90 224 72 185 113 75 135 66 101 95 66 95 134 90 107 251 63 207 71 113 93 79 51 256 90 158 143 463 55 148 71 136 201 107 117 240 88 121 351 133 75 79 98 82 61 109 278 260 177 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 94 384 212 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 114 64 54 83 101 123 62 61 83 67 58 98 66 62 105 66 60 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 79 70 64 159 71 194 63 59 103 119 64 112 113 67 123 59 67 70 73 89 89 93 76 126 65 102 88 169 93 67 144 89 158 105 91 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 8440 60 57 9742 14308 6658 55 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 11150 60 57 68 10522 17240 10581 72 84 108 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 3439 3159 6308 7045 8576 4685 3876 6389 6247 4338 3722 6648 2753 2543 7575 3949 3214 4798 3254 6861 3662 4504 5295 3527 3136 4933 3554 3694 6671 4105 6584 4187 4718 5663 4454 5217 4671 4339 3854 5841 3823 3716 4361 5849 6479 6125 6303 7802 6346 3369 5592 2728 4176 4732 5834 3444 4207 5951 3937 3249 5089 5879 3370 5373 4136 6679 13467 4598 3651 3867 4637 3556 6487 4072 5100 4921 4227 4062 3461 4660 3886 2668 3838 5211 4144 5285 3389 4016 4324 4276 5689 4776 7176 4269 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 1006 409 2158 1637 328 388 361 1348 476 342 3779 2084 679 3090 664 1395 300 3210 3149 2461 227 991 2304 2021 1123 747 756 244 1309 912 2949 1150 2833 302 2945 3371 2383 2832 950 2525 1543 3510 334 3475 1312 997 1260 1257 759 3036 973 257 1315 3159 970 441 1063 2531 416 2938 297 1504 2974 3896 99 199 1288 482 245 3529 2475 1258 364 2796 3224 750 3266 470 2179 1551 257 233 174 281 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 1385 3937 2573 2858 84 2478 152 2479 2619 2464 2550 3359 2217 85 2188 1188 2342 3666 3642 3968 3178 3899 1056 1860 1278 2528 1020 2588 2396 2074 2497 3100 213 1744 3774 1458 2366 3933 2136 2071 2463 3618 252 3425 2613 3526 1647 2413 150 2879 2358 1776 2690 2535 143 4179 872 3289 1583 1770 135 3475 2372 147 1455 3483 3446 2487 2438 2459 101 4109 1409 2452 3574 4250 1929 3126 3872 654 3960 1694 1412 4367 2377 2512 2317 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 3471 126 1671 75 1950 2659 3156 2763 2064 2770 2388 2493 1757 3070 2050 2621 2764 1617 1600 1845 3719 2354 107 96 317 2316 2885 1517 1937 94 273 2792 3888 2067 1549 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 51 287 166 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 59 2080 11313 5508 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 136 89 153 129 27574 72 8824 222 210 253 153 201 73 106 127 146 176 183 152 66 65 79 533 125 146 339 409 91 67 159 81 87 70 225 223 109 164 218 155 81 190 97 381 76 71 180 258 117 150 159 71 2903 18570 229 71 107 180 226 215 132 148 8665 199 114 142 82 94 117 199 145 85 110 274 414 121 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 8560 2567 102 1912 8051 72 3004 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 182 247 666 262 330 817 2096 9852 6795 3926 5275 313 128 2318 216 335 344 76 76 81 406 151 1453 10001 129 703 358 250 1819 339 251 323 185 247 440 88 1708 1904 748 254 6195 3577 292 3090 183 8539 493 199 741 7059 296 83 77 289 142 460 851 167 57 173 153 412 179 195 2274 904 522 79 225 7914 209 82 330 442 85 194 165 438 253 186 4815 5729 364 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 208 303 834 269 2852 375 2198 2614 12970 8625 5999 7010 377 145 2806 186 427 450 74 99 93 104 550 127 1976 12482 160 906 471 311 2202 349 315 389 238 255 482 2026 2634 857 112 306 8419 4314 352 4028 208 10900 671 251 889 8610 382 109 108 336 210 561 1770 3208 92 260 211 492 216 233 2894 1255 623 1452 120 284 11348 206 78 354 568 115 223 215 515 306 226 6236 7279 394 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 1458 1238 56 1014 1739 85 724 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 177 138 86 62 72 72 71 99 179 221 58 178 65 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 279 268 668 361 4262 189 2755 1828 9131 6625 2233 5614 249 136 2294 128 210 274 122 80 94 264 329 291 1044 9282 75 560 191 144 1416 360 385 142 105 216 398 238 1514 1232 788 80 224 52 4946 3005 198 2310 372 7816 327 126 903 5449 419 94 67 298 72 715 2911 4400 75 116 425 362 174 545 1961 498 643 1993 98 171 5476 154 74 191 429 125 212 573 493 266 497 4400 4918 354 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 144 74 100 63 560 546 321 189 83 95 87 239 289 88 555 394 174 66 59 488 146 181 248 68 85 63 377 531 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 113 132 93 178 81 468 108 144 106 70 304 97 107 110 74 74 113 61 80 58 71 55 577 83 92 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 4283 4446 8948 10149 9434 6411 4551 7146 9141 7316 5562 10079 3236 3166 11980 5846 3846 7233 4061 10132 5439 6705 7606 5097 4123 7162 5130 5792 9088 5484 9128 5766 6203 8244 6867 7201 6684 6496 5328 8556 5098 5297 7137 9677 9347 8315 9379 11516 10262 4720 9057 3457 6505 7301 8633 4286 6648 9441 5321 5053 6740 8530 4452 7406 5842 8523 11902 7534 5123 5220 6514 5389 9944 6306 8027 7747 5699 6073 4641 7686 5384 2977 5766 7442 6094 7779 4827 5656 6259 5946 8078 7488 10876 6438 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 953 95 1416 67 75 157 68 71 109 60 78 108 129 91 61 65 66 51 151 88 77 77 85 103 123 435 540 87 82 81 157 84 115 539 130 85 118 148 80 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 1866 166 285 314 171 118 492 1493 125 1137 199 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 114 58 111 59 425 102 68 64 201 99 79 87 77 59 158 97 93 87 83 77 127 57 107 85 381 87 97 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 76 90 78 53 94 79 416 74 66 91 94 60 190 54 90 91 78 79 115 54 75 62 70 65 52 380 56 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 55 60 56 52 76 77 62 63 65 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 175 432 362 289 271 1020 277 1629 1864 1315 1244 331 508 208 167 354 602 1247 300 212 270 180 229 125 2829 147 1822 1293 355 1874 1258 108 178 591 158 390 245 246 151 854 1004 73 161 1403 365 269 1552 1534 1030 136 1209 1105 594 133 712 220 454 208 281 1155 192 1005 681 579 1073 907 369 151 1685 618 861 212 830 291 68 339 189 198 584 925 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 88 592 390 257 610 252 76 81 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 122 53 121 76 64 76 57 81 58 79 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 636 56 94 57 94 183 830 73 527 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 55 61 56 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 321 214 131 333 109 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 77 98 60 94 60 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 77 296 221 90 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 3962 1338 63 65 144 95 126 102 96 132 73 73 150 60 69 79 54 4592 2724 61 120 73 64 60 1451 96 93 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 185 142 222 104 67 200 72 120 177 148 78 95 178 106 87 75 112 63 134 106 202 90 158 181 128 116 95 94 147 144 81 81 129 133 169 129 124 166 141 67 130 53 69 114 179 79 97 65 97 113 91 102 92 104 83 112 238 127 82 112 99 129 157 105 59 155 63 147 76 106 74 113 111 93 142 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 1978 2847 3657 3458 2239 934 2242 1379 1428 990 1476 894 716 91 688 226 583 3109 1162 918 420 303 1475 799 394 2172 235 1742 785 512 1479 953 198 530 3225 463 1277 301 420 618 1273 1158 249 716 1354 942 403 1175 82 1359 1000 604 957 1086 174 631 508 3597 283 790 980 2409 550 674 132 542 773 814 670 1171 900 2479 723 383 1281 3432 575 629 807 734 1815 336 2806 617 1059 1042 1569 3432 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 68 93 120 194 189 172 159 109 149 78 87 68 67 79 67 67 272 71 164 77 62 76 65 81 94 121 63 148 160 155 146 94 160 122 57 125 91 123 85 148 85 59 75 87 96 72 179 225 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 62 94 68 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 103 79 220 288 548 802 1272 1070 938 480 194 388 85 301 146 1106 876 640 73 215 215 1922 118 892 538 204 799 1142 797 136 775 170 243 333 534 1235 886 943 414 175 1466 1184 344 927 471 707 780 114 194 180 311 765 478 751 968 490 451 469 996 726 1307 122 859 926 333 839 83 179 160 638 919 244 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 5190 3895 9632 15610 8257 13251 46451 41468 15666 7274 4523 5772 1283 4226 7595 43233 34883 25322 4315 6907 3072 49274 1434 14580 8245 2374 12890 41846 32181 6575 28217 1947 3033 4339 21814 45258 35136 15064 6501 2167 48883 41613 7388 32584 19694 12622 32479 3439 10117 2360 9690 29860 6971 27408 40408 7422 11847 14109 39971 26034 44649 6290 32815 36025 14696 34676 4586 10492 1065 9636 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 549 1045 120 71 84 98 86 79 52 64 63 59 347 723 1978 62 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 3681 3195 9679 10534 7705 5091 4305 6139 7756 6504 4724 9773 2287 2228 10394 4824 2563 6188 3435 9451 5396 6699 7942 4626 2982 8280 4397 5016 10212 5357 8812 4513 5858 7366 6203 6183 6437 6605 5097 8283 4272 4320 6202 8599 11316 7348 9724 9910 9439 4482 7846 2604 5493 5942 9396 3428 6496 7562 4620 4763 7279 8200 3361 6943 5585 5804 10134 6954 4321 3980 6760 5042 7865 4543 7863 7198 4344 6092 4554 6438 4446 2259 5375 7548 5385 7580 4442 4322 6271 5743 6614 6065 10537 5993 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 62 119 94 89 108 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 176 230 207 143 334 195 134 102 178 123 104 84 324 273 181 70 225 174 117 114 64 83 108 111 172 113 315 127 238 181 85 134 82 285 146 115 114 137 156 163 69 88 165 93 188 125 133 125 230 334 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 93 115 79 234 83 97 92 76 90 134 85 122 72 59 64 77 66 99 75 189 94 104 57 156 70 88 95 61 87 162 209 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 79 168 102 76 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 1439 998 2148 3244 1422 158 1899 2795 2284 2125 1552 1579 60 1800 277 915 2022 5860 4280 2959 79 757 875 823 4881 373 2365 1422 550 2329 7290 171 1439 1116 1459 1258 121 836 1138 2651 5686 169 3441 2365 1574 609 3286 2362 1273 1522 116 2453 1937 146 5277 459 1766 70 518 758 162 3041 1091 120 1617 6379 153 1550 3071 1679 5031 1287 2781 1152 5252 1957 1168 4571 722 73 2076 710 86 1550 2462 2022 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 161 3832 4380 4136 3709 4133 4020 1252 3537 498 2159 3201 2129 1403 566 1786 4706 729 4296 4060 1241 4417 2939 2148 2061 1348 1787 2815 2507 3355 1960 3852 3678 1158 4729 3559 2036 2307 1789 4102 2133 425 1218 1140 78 185 1793 3510 1809 2481 4105 2993 2357 2676 1829 4182 2192 2548 907 2035 684 4808 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 103 96 863 323 168 91 320 75 54 111 84 79 52 83 219 66 234 76 67 151 94 113 66 265 199 94 200 66 422 746 70 63 166 83 113 372 111 88 67 80 87 99 211 295 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 385 311 225 462 117 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 162 118 117 171 68 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 233 259 149 338 113 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 79 324 168 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 399 247 727 565 337 197 141 185 236 277 233 84 205 305 58 107 81 98 301 222 78 306 79 132 65 122 353 262 99 196 121 188 494 61 131 125 588 66 126 73 191 245 151 159 109 201 200 174 409 223 118 72 375 83 281 66 114 141 230 68 149 177 387 456 154 175 163 321 212 250 101 118 104 505 140 115 209 246 462 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 67 61 61 54 79 66 69 68 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 1529 2902 3865 3337 571 4280 358 3504 4073 3833 4029 3777 2329 512 3248 870 3169 3611 3356 3049 1778 2958 2270 1301 1764 2781 1010 3273 4172 1845 3486 2672 1256 2212 3711 1762 3306 3067 1645 2756 3674 2350 1750 2016 3941 3656 1532 4423 735 4015 3652 2865 3849 3944 1139 3720 1388 4301 1349 2178 377 775 2543 3664 1020 2601 2240 3785 3670 4112 4012 252 3002 1702 3801 3440 2748 2782 3253 2772 1206 3595 3075 1766 4100 3887 3537 3707 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 430 289 209 925 359 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 54 90 62 226 607 160 67 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 144 151 74 68 127 118 72 67 97 122 65 135 91 50 123 66 67 73 102 67 107 93 127 101 64 58 152 90 96 111 67 68 119 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 1605 884 5154 4395 4593 1532 3131 2465 4171 2244 2577 5364 1598 1416 4701 2359 1247 3280 1589 4543 2732 2985 3991 1428 1208 4762 1925 1637 5488 2812 5069 2419 2476 4318 2408 3371 2742 3423 2194 5006 2557 1799 3545 4260 5996 4056 4004 4602 5061 2443 2919 1370 2004 2652 4937 1993 2515 3664 2756 2595 3432 3741 1780 2758 2076 2374 5038 3063 1749 1990 2559 2325 4778 2146 4150 3552 2114 3181 2035 3091 2135 1271 2919 3234 2338 3637 1512 2813 2988 2995 3300 2434 5245 2999 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 50 570 2517 867 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 76 301 92 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 645 247 4213 1619 3317 333 2507 552 2496 623 1109 3965 1245 865 2129 1065 486 2045 742 1595 2117 1294 2552 345 384 3486 1217 500 4116 1507 3941 1451 1011 2617 536 1483 1233 1844 1078 3553 1750 577 2452 1429 3972 1971 1531 1665 3366 1748 864 744 565 928 3589 822 796 2191 1742 1611 1295 1070 690 856 704 523 2733 1025 421 653 798 781 2071 1317 3067 2344 1148 2150 1292 1163 1067 934 1801 1198 907 2710 339 1633 1407 1348 1112 926 3727 2013 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 51 200 148 88 106 99 77 357 74 137 63 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 471 112 5339 820 4772 121 3247 262 1888 267 598 4773 1053 686 1008 684 263 1746 398 657 1855 565 1971 160 153 2450 994 244 4329 818 5213 1373 549 1858 305 744 642 883 720 2934 1152 286 2364 707 2377 1060 681 593 1991 1417 433 536 248 515 2821 492 365 1475 1043 1167 620 389 377 456 298 232 2059 569 180 364 350 391 1299 1110 2549 2463 862 1707 1027 613 580 817 1290 632 486 3212 165 1075 711 491 526 402 2338 1753 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 82 98 63 115 123 126 154 136 96 116 92 143 111 130 120 139 82 65 97 105 123 92 84 126 108 127 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 54 84 62 55 80 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 1805 1892 2576 2666 2227 1632 2188 1025 2285 1645 920 2332 1644 1904 3193 1575 1738 1982 1562 2998 1329 1648 1504 1814 1666 1596 1936 1634 2234 1384 2523 1697 2406 1641 1844 2689 1945 1594 1407 2393 1602 1287 1439 2294 1717 3146 2897 2947 1904 1802 2367 1810 2167 2287 2364 2243 1931 1826 1642 1780 2303 2605 2216 2506 1597 1913 3131 2684 1803 1864 1785 1768 3309 1790 1937 1813 1707 1878 1319 1692 1499 2039 1583 2194 1177 2591 1577 1702 1834 1255 2152 2060 2336 2148 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 70 92 58 80 71 62 85 80 78 76 68 73 63 68 65 73 113 97 101 73 59 79 84 51 75 60 76 72 67 55 58 66 66 60 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 73 69 134 137 90 70 95 99 81 169 122 95 121 58 120 152 74 131 74 82 66 87 94 79 85 101 98 122 137 100 203 89 113 117 132 170 69 105 88 82 58 77 128 176 104 97 110 121 93 124 57 144 120 135 131 90 127 79 123 109 93 100 118 139 125 123 58 138 184 72 105 134 109 104 70 88 133 99 67 84 168 105 105 175 151 153 100 113 180 134 205 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 1422 1166 1720 1672 742 658 439 730 1469 1424 1118 1179 348 407 1788 1169 784 1278 648 1325 807 1052 1405 1225 955 1013 800 1023 1889 752 910 489 800 1611 1272 1066 1389 925 877 1346 766 1173 1174 1431 1186 1206 1241 1189 1550 864 1196 834 1573 950 1290 386 1443 1419 989 846 864 1303 397 791 918 508 579 1223 538 860 1050 765 1513 934 1024 1201 467 1525 1005 967 953 450 609 1054 1104 1479 777 1141 1175 831 1415 1540 1684 1053 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 55 168 442 61 55 69 70 50 220 427 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 9142 17655 12571 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 71 372 202 81 78 74 72 64 60 102 87 72 84 96 73 64 75 65 57 225 470 77 82 72 79 277 53 61 68 78 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 92 80 66 92 53 66 97 82 60 120 90 85 92 108 112 73 97 81 141 78 98 82 102 94 73 54 119 100 76 83 57 80 93 85 67 65 145 66 80 107 114 68 126 99 158 59 54 58 88 62 55 73 53 81 60 72 94 68 104 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 66 61 92 127 68 60 51 59 70 70 68 76 63 73 62 58 74 102 56 59 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 388 2519 1452 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 54 58 77 68 74 69 63 54 94 90 61 79 63 58 66 74 75 160 157 62 77 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 73 89 59 62 53 80 60 121 108 51 59 83 81 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 65 59 69 94 65 64 98 73 69 107 68 69 73 59 68 73 79 66 56 99 65 69 81 66 84 62 71 67 82 60 99 72 65 54 85 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 560 793 886 1124 288 991 1280 991 756 814 1267 96 1145 365 670 732 112 70 419 845 467 975 140 123 201 1038 1068 78 172 233 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 56 57 64 59 57 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 113 105 105 88 420 193 296 337 322 347 420 194 382 81 50 351 76 130 88 128 146 92 220 356 317 97 326 253 327 97 421 480 83 356 293 119 222 115 253 115 186 83 173 190 92 369 101 177 572 114 644 147 168 320 126 120 365 58 359 256 71 341 122 391 515 158 319 201 128 167 292 241 494 397 204 496 546 335 230 438 404 289 238 154 396 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 5206 5723 9831 11944 7363 8209 6684 5896 9442 6902 6342 8802 5921 5622 12312 5921 5671 6626 5671 12104 5611 8240 7973 5850 5555 7174 5827 5685 9295 5807 8627 6088 7461 7706 8154 8928 7880 5843 5325 9088 5529 6127 5959 9794 10288 11518 11879 10805 9501 5438 9883 5746 8125 9302 9478 7273 6942 8744 5799 5928 8673 9070 7858 8453 6210 7704 10838 9434 6533 6077 8207 6743 10445 5950 7757 8950 6174 6238 5870 6287 5812 6146 6579 8687 5789 8814 5468 6109 6455 6227 9329 7149 8558 6984 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 65 54 140 148 129 119 109 181 123 111 72 102 130 98 74 82 59 100 95 94 113 63 123 59 84 80 101 69 94 104 101 92 81 109 76 86 103 120 117 95 106 112 68 123 112 102 145 92 72 67 62 75 106 113 80 92 94 114 95 69 80 112 95 103 147 86 84 62 94 63 59 90 107 68 122 60 63 74 95 96 65 116 79 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 126 72 133 56 85 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 89 63 149 258 107 128 162 62 90 131 59 64 204 299 213 228 136 68 71 213 165 73 111 71 69 77 133 104 112 63 56 170 106 72 86 111 135 101 123 166 84 81 95 177 129 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 243 237 468 438 1231 192 298 698 379 287 196 356 203 259 433 271 262 342 262 427 226 258 346 244 142 355 275 227 377 302 361 223 360 319 209 381 391 275 266 484 201 257 304 367 372 410 388 336 429 285 288 231 222 229 409 260 293 350 292 164 342 339 224 456 297 704 1323 310 248 234 282 216 327 177 259 401 998 328 253 265 233 225 218 337 227 400 257 205 282 312 309 258 365 252 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 84 142 93 238 332 131 74 160 331 95 250 64 155 73 73 100 67 184 122 196 84 291 322 168 304 68 72 224 195 179 97 112 154 374 116 92 111 87 120 98 173 63 74 92 138 93 277 67 69 87 122 313 78 113 64 62 68 164 115 90 129 121 183 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 725 501 217 287 106 61 205 191 509 1176 723 279 273 127 216 259 281 154 165 585 149 86 289 193 216 121 112 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 164 420 1078 463 1461 240 451 395 216 247 180 620 309 266 826 167 129 319 98 509 409 312 165 305 389 231 393 213 572 178 946 423 528 236 427 557 622 159 105 438 234 137 522 624 200 748 516 608 207 433 686 322 528 641 341 400 299 186 197 372 446 389 290 263 395 477 1670 677 448 517 489 550 1013 305 276 413 900 352 353 653 124 265 249 683 147 472 120 150 712 181 228 480 212 506 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 77 98 68 109 100 67 60 168 120 102 67 125 171 59 73 81 101 130 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 193 405 693 69 185 82 89 220 147 80 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 124 743 1154 1250 905 522 58 1307 1668 1031 697 1063 1039 114 196 1683 569 1369 988 217 121 544 1212 68 639 1591 72 324 237 292 1139 952 145 110 82 460 280 161 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 1003 599 1282 1202 592 208 321 79 227 174 184 639 440 239 369 213 699 790 179 597 830 158 775 306 434 181 382 85 516 207 300 313 617 713 666 862 172 400 535 268 157 388 549 119 811 388 109 129 236 130 580 278 145 458 196 278 560 521 531 325 456 424 154 435 613 203 114 104 265 94 323 836 308 325 734 142 487 261 444 1302 85 1499 514 141 216 225 417 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 99 62 129 193 88 80 76 181 119 74 158 81 52 67 197 158 90 149 127 59 70 102 151 127 57 162 165 80 141 117 75 170 212 57 132 75 90 93 161 118 66 100 116 62 163 108 122 156 99 99 63 108 77 224 85 72 66 87 149 69 120 109 76 50 67 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 61 76 67 58 113 68 67 77 97 70 68 78 71 61 86 65 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 77 80 64 114 72 59 75 55 60 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 684 1275 1030 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 71 65 61 66 72 118 87 54 94 57 66 79 70 78 80 58 69 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 4527 2904 4249 4100 1093 584 990 526 1379 820 492 1351 1405 970 916 599 1535 3210 814 1724 3056 466 2379 1013 897 991 946 420 222 1193 1533 1344 844 2147 3680 2102 1552 427 890 1084 675 1035 1214 1554 502 1418 1048 775 588 1207 531 1639 688 475 1490 1091 741 2526 1167 1234 1141 970 1355 549 1367 2352 1423 274 191 542 429 950 2760 1342 1799 3417 946 1674 804 1373 6072 286 7227 1329 368 447 530 2241 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 56 150 86 60 71 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 64 258 924 475 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 55 239 156 110 4039 554 3663 897 1795 373 479 596 190 295 69 453 154 184 533 310 143 106 410 2139 183 770 147 390 1016 193 154 312 299 156 399 155 260 252 276 241 146 247 946 694 76 633 59 234 63 261 437 683 217 125 192 239 475 327 804 1514 161 589 297 152 139 181 128 501 208 460 235 93 872 111 194 112 316 265 104 117 174 220 192 621 1304 221 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 79 86 89 99 62 108 99 63 103 61 74 73 85 58 65 149 76 94 93 60 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 524 384 307 577 350 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 731 110 197 1574 1176 171 729 1336 459 822 567 144 113 1183 1073 812 822 780 1510 259 474 1527 189 107 999 441 262 612 982 283 305 138 991 935 742 93 1033 979 599 562 1132 305 953 1672 658 1389 1390 1471 248 778 167 475 277 1051 258 301 1461 730 351 1062 1328 173 660 156 1418 223 127 86 769 612 571 550 678 874 231 372 257 76 960 197 817 370 1234 866 372 919 641 1229 733 244 1247 377 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 96 107 61 73 51 126 95 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 83 56 68 65 62 71 56 57 64 57 64 53 100 59 56 62 55 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 59 105 160 110 168 55 108 64 168 151 145 65 161 185 61 122 160 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 76 82 110 71 105 94 64 127 64 72 74 95 96 71 71 65 109 103 137 84 69 103 82 64 79 83 70 59 85 113 89 67 97 91 83 74 79 61 63 77 87 90 66 73 84 80 55 86 77 80 82 65 97 104 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 165 217 241 224 293 276 185 234 317 219 235 298 128 171 186 141 94 118 165 142 192 277 137 153 200 136 160 101 304 146 379 291 134 279 314 119 94 242 119 132 207 132 165 226 371 144 151 307 157 150 280 112 296 249 166 211 163 233 137 263 129 229 204 121 230 305 245 120 156 291 268 252 199 217 198 133 115 266 187 157 255 173 196 133 241 194 168 248 233 253 243 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 4968 1645 5262 5085 68 527 560 1642 1212 105 245 289 187 124 232 2641 1450 817 691 1496 164 103 2616 129 660 432 123 749 1417 125 480 1960 490 188 138 131 385 1148 64 1094 136 190 164 2879 1318 176 453 260 117 1200 83 2062 172 269 58 90 475 358 404 1670 90 91 338 497 1058 415 1453 1368 1004 573 165 865 2381 3757 147 75 123 140 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 106 72 143 211 138 102 564 438 67 399 90 110 87 355 342 454 781 250 91 161 127 125 396 619 467 246 378 245 293 400 100 334 106 198 75 188 440 398 93 182 237 197 1916 137 216 461 96 199 102 434 293 165 71 289 123 294 495 519 393 67 73 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 2687 607 5850 4405 935 1813 615 1902 1605 726 1303 7239 3644 1014 5005 2430 6691 594 738 2873 2795 162 2365 2880 4407 1191 3025 2046 1025 5000 3285 1053 1912 2661 906 2311 5962 108 4211 4988 2878 676 2574 2573 1472 6583 4886 965 1308 1863 2750 2704 2245 1582 1483 902 2376 573 4031 3940 667 963 2889 1536 1660 2955 1405 123 423 1953 1735 598 3767 1982 1252 394 737 2645 1637 2628 1926 163 3929 3362 196 1195 834 632 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 97 91 89 95 99 71 64 84 86 101 51 71 75 65 70 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 8388 7082 15359 18026 10910 9399 6181 8878 12155 9897 7224 11029 4237 4419 17470 9176 6380 10676 7291 16959 7817 9486 12742 8302 6127 11163 8231 8898 12834 9396 11675 7158 11104 11460 9744 11409 10621 9370 8359 13781 6649 8861 10174 13711 13253 13569 14959 14298 14676 8313 12530 6207 9466 11008 12863 5716 9080 11054 8177 7570 12220 12217 5397 12272 9459 10631 15051 12346 7256 7915 10506 8019 12532 6795 10157 10851 7442 9621 7502 9086 7355 4223 8287 11713 8190 12342 7810 7438 10908 9466 10775 8902 12152 9768 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 77 147 111 136 70 67 179 88 156 76 152 125 91 65 93 54 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 645 578 141 215 143 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 327 207 318 248 2414 185 1277 362 335 248 176 529 147 83 222 107 204 132 71 134 232 86 156 133 168 339 156 301 250 186 355 215 79 250 182 168 244 259 376 187 166 130 135 198 180 228 284 71 274 224 201 186 164 112 78 105 110 129 133 913 1491 171 301 125 152 118 114 165 184 285 894 234 173 304 61 114 146 166 142 167 151 130 80 221 263 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 999 809 2504 2528 104 2384 234 3610 3168 1699 2185 3768 1816 597 2349 894 2110 1002 1347 3528 2009 267 670 1356 1560 5298 1072 4402 2366 1470 4282 2092 918 2922 1080 2120 3140 297 1557 2106 2457 1861 1285 2225 2276 3335 1115 3059 770 2561 1823 3091 1607 1983 1062 1788 895 1191 1710 1850 87 305 2585 1836 1077 2272 1868 612 1255 1807 2153 153 2575 2092 2928 745 1788 2485 1321 3816 741 452 1909 1198 391 1525 2103 1203 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 146 485 165 104 65 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 176 63 56 135 64 106 112 213 102 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 569 334 914 1344 3745 358 3043 591 1130 642 762 2330 1073 358 1601 368 538 521 691 1275 1149 122 600 1282 777 1250 366 560 299 607 654 799 530 1125 301 1529 1788 201 862 1346 905 674 1009 968 777 1510 423 864 742 751 762 1084 872 721 704 626 548 417 865 2480 2495 3859 495 373 793 1343 874 245 418 782 785 1992 900 758 1064 185 551 838 386 1108 850 174 1379 1356 272 463 722 453 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 110 148 129 189 404 310 326 284 433 234 332 259 199 83 182 134 282 119 496 263 251 145 194 116 260 381 232 194 150 219 501 383 84 330 194 300 257 113 242 177 202 439 77 250 356 266 181 273 213 177 267 297 290 105 282 212 179 409 266 246 406 67 430 163 163 382 165 317 164 202 266 96 563 156 225 122 276 134 222 112 212 229 147 361 375 105 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 66 81 89 110 57 103 78 59 66 115 81 75 75 62 101 64 91 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 65 88 66 185 102 137 54 87 76 140 51 69 129 62 78 130 175 137 70 125 123 86 60 177 114 77 65 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 1088 1139 1452 2234 2583 786 1419 1179 896 827 1669 1231 341 941 172 324 1009 584 477 368 70 681 293 396 1259 199 1228 839 195 1229 646 66 379 763 369 582 64 583 406 1227 606 211 2539 929 355 852 84 985 467 422 873 2100 474 164 1173 181 546 1200 2470 413 560 527 549 152 1211 1293 1204 1431 338 320 667 1331 473 397 466 519 600 184 1303 334 102 1724 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 59 247 104 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 169 228 110 164 309 101 336 333 227 246 229 229 301 257 126 169 196 66 140 210 76 91 244 157 125 181 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 80 207 116 75 79 72 82 61 199 76 56 76 107 75 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 65 583 345 398 362 105 95 529 150 83 89 89 133 109 117 62 136 77 500 426 313 454 101 140 164 80 131 82 65 131 212 164 115 410 239 112 108 258 118 81 221 94 116 80 81 246 639 121 243 161 122 126 187 337 152 105 285 77 87 170 166 147 75 140 90 74 172 155 198 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 142 136 98 99 68 2246 79 2609 531 819 8568 10501 294 718 7736 599 1429 271 123 669 143 113 4114 713 719 3384 1960 903 2783 289 917 185 91 159 766 4597 5382 324 1222 10941 8314 932 905 1011 825 294 188 8663 1040 130 56 911 253 140 1820 1175 130 176 1270 6742 334 289 332 123 785 75 92 210 208 73 1069 97 83 752 7167 9876 128 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 155 93 69 135 62 68 127 67 124 115 193 120 65 88 63 109 313 68 81 84 57 149 104 68 77 113 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 557 85 178 454 37136 49187 37047 60351 3519 2729 44715 10089 22665 2380 466 1304 20423 9160 56251 29706 12987 56208 4470 132 1436 2583 23941 25897 5062 5158 52571 44492 15405 4166 1776 2203 39208 4853 557 14211 3398 21620 7387 5936 39502 979 4027 113 911 3881 511 853 2541 37566 59603 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 112 78 2525 985 212 50 143 90 156 53 83 72 145 71 97 132 82 67 102 64 64 61 814 1186 53 103 57 1201 77 146 133 83 111 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 5320 355 1167 318 380 435 327 161 138 185 149 197 151 474 168 203 79 165 399 146 299 359 97 406 1588 145 129 271 88 203 171 107 359 185 560 119 197 654 593 167 105 99 428 1317 89 99 175 65 1146 3480 164 277 248 913 1035 182 115 1599 308 147 899 133 1385 326 179 123 66 455 495 225 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 58 59 52 77 128 138 133 146 137 157 102 62 105 97 60 183 167 100 159 116 95 59 113 138 62 192 113 63 183 59 93 131 137 92 96 91 115 89 117 130 119 60 118 77 60 90 85 86 152 187 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 995 617 809 998 503 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 1842 2592 528 1122 2428 168 242 89 172 158 59 52 1463 82 3130 2643 146 2652 77 74 80 80 84 72 148 177 1128 189 1681 1042 250 123 770 103 1434 98 52 2452 259 328 177 146 923 71 119 283 70 170 633 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 56 131 109 307 346 77 139 139 96 101 86 200 56 66 121 94 458 295 174 376 70 114 55 95 99 78 63 120 73 182 107 74 75 70 133 65 114 292 61 68 85 105 123 56 67 61 110 92 91 114 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 68 114 106 168 160 109 111 210 68 132 97 124 85 196 174 230 54 201 119 69 89 82 70 63 105 101 63 132 159 89 135 129 52 111 130 91 105 89 91 64 85 90 109 116 80 117 63 94 122 93 128 168 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 237 68 222 72 118 66 85 196 251 112 57 60 164 78 100 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 59 81 81 99 232 79 77 75 67 58 68 99 123 83 62 66 69 133 115 67 116 54 198 92 68 72 128 91 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 522 472 769 909 434 715 211 301 920 695 601 721 95 1130 365 159 772 158 546 451 703 586 515 468 359 412 448 1183 337 1083 655 377 1035 735 311 433 334 511 804 501 481 493 818 915 318 386 1094 963 439 850 363 695 493 511 147 682 702 352 578 291 619 123 461 611 282 358 561 523 427 604 578 825 688 827 674 128 526 453 565 411 67 653 615 490 612 324 605 623 434 664 774 1136 516 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 79 69 2698 1209 140 154 154 357 64 70 64 112 71 81 64 244 53 82 168 113 98 118 78 74 100 106 90 65 159 93 237 77 241 86 93 108 66 248 78 169 787 2056 134 82 162 199 94 74 984 137 80 370 105 99 78 122 115 123 186 282 153 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 62 93 196 260 162 170 130 81 58 102 207 107 56 85 289 284 232 252 209 83 142 241 220 106 66 188 142 109 220 132 68 88 63 104 95 70 201 64 192 156 187 84 87 80 152 84 113 102 72 187 244 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 743 494 1111 780 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 72 80 145 119 61 99 148 106 223 117 154 194 153 104 122 67 55 100 72 169 178 62 140 126 60 84 137 87 62 156 152 131 124 71 111 52 87 63 71 124 65 75 86 76 103 59 72 118 164 123 84 82 76 81 81 76 64 89 64 106 183 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 80 203 202 194 119 420 501 349 867 284 138 215 166 147 381 203 193 141 239 131 103 190 607 103 245 144 137 478 294 240 429 216 321 207 248 203 336 355 252 392 214 645 256 71 588 191 318 338 346 208 625 283 154 95 457 95 175 186 138 369 277 122 454 483 324 320 286 280 985 345 210 246 329 156 146 278 209 112 373 346 741 420 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 416 335 248 307 232 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 65 98 111 70 73 69 127 119 77 87 87 66 114 77 74 61 75 97 91 89 57 93 98 169 65 135 58 132 65 138 54 63 62 59 109 65 91 94 62 88 60 69 177 87 224 86 70 124 81 113 69 62 80 220 86 276 95 94 62 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 64 60 56 53 52 64 59 54 67 58 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 92 305 205 523 125 333 164 82 309 690 624 370 104 290 343 113 92 184 283 78 66 229 78 69 107 176 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 1091 75 60 59 995 1609 792 64 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 79 146 70 193 79 71 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 197 133 315 278 144936 92608 119 100 81 61 64 91 161 112 100 122 140 74 67 115 63 115 119 127 196 59 63 89 207 84 63 78 78 127 69 83 170 161 86413 147411 117 88 104 61 87586 144 95 154 146 113 67 106 236 318 75 69 185 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 282 106 415 227 71 221 297 77 98 81 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 9095 8515 16704 18434 21682 12389 10380 17044 16677 11792 9718 18115 7412 7140 19879 10706 8562 12677 8643 17948 10165 12237 14358 9369 8370 13287 9399 9950 18158 11253 18291 11117 12578 15509 11811 13637 12522 12016 10127 16056 10148 9892 12047 15502 17391 15897 16933 20233 17427 9104 14961 7347 11029 12717 15944 9209 11260 15761 10689 8925 13532 14950 9035 14245 10971 18079 28909 12183 10299 10302 12317 9504 17064 10936 14040 13277 13386 11221 9165 13005 10532 7171 10465 13680 11014 13840 9046 10883 11673 11638 15111 12850 19342 11573 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 2986 1352 6254 4887 307 1353 123 1128 4087 1453 1123 9997 6315 1796 7938 2096 4112 990 8967 8109 6506 759 3040 6591 5368 3278 2106 2170 941 3882 2982 8546 3091 7739 1212 7801 9422 179 6246 7537 2970 7256 4219 8874 935 9203 4075 3455 3162 4043 2534 8438 2979 801 3515 8986 2827 1298 3017 7092 453 7644 1157 3761 8079 11061 446 664 4012 1625 215 9751 6708 4027 1219 7830 8631 2361 8327 1537 449 5914 4501 811 866 637 984 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 5123 13218 9298 10118 236 8361 257 8301 8707 8610 8382 12268 8058 319 7890 4293 8145 12463 12977 14015 11518 13907 3936 6599 4642 8481 3805 8573 8262 7444 8143 10189 712 6542 12592 5294 8500 14605 7807 7654 8290 12123 850 11919 8622 12826 6401 8282 562 11579 8385 6510 9328 8022 583 14543 3099 12191 5818 6313 73 348 12085 8261 574 5285 12368 12436 8677 8924 8533 166 14908 5151 8639 12592 14264 6793 12260 13687 2466 15042 6161 5306 15296 8293 8292 8689 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 5239 8369 8873 65 10172 10242 8173 9799 5016 8859 9953 6487 4979 4996 8264 12780 8666 70 1180 10383 1205 5718 10202 12301 9291 5235 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 76 114 94 52 82 102 104 64 60 189 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 1734 9559 4606 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 402 553 536 516 25910 218 8421 931 712 853 603 753 357 116 436 94 358 198 583 543 519 444 252 236 211 1955 131 550 317 108 1149 1361 274 289 185 197 553 256 313 228 667 821 236 491 746 586 229 777 308 1215 344 265 645 825 346 525 132 534 246 2727 16886 758 90 238 325 581 727 677 563 486 7860 801 370 456 397 293 470 212 662 112 478 412 100 457 1017 1330 417 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 114 94 340 205 1538 131 369 834 3826 2721 1556 2199 195 66 1034 107 190 138 199 87 654 3869 65 286 148 116 754 148 118 169 87 127 295 756 883 309 110 69 2389 1588 136 1238 98 3469 211 144 333 2776 133 99 86 222 424 1318 86 66 193 62 71 891 398 170 490 119 3094 82 162 198 78 213 172 74 1887 2281 163 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 83 223 187 57 61 121 121 63 74 63 61 183 138 92 81 133 281 200 249 180 110 75 105 206 59 159 104 68 108 59 101 183 132 54 61 105 98 116 104 130 192 87 61 78 163 80 115 135 240 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 70 93 291 80 1013 108 767 898 4839 3239 2136 2558 112 999 147 155 217 712 4610 57 281 144 66 730 100 109 143 78 144 788 924 297 94 3063 1556 106 1497 74 4075 235 80 300 3146 123 140 78 136 642 1083 74 142 59 1059 419 205 484 89 4071 134 195 80 172 96 2263 2599 147 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 121 96 140 3739 57 3104 146 112 139 184 101 88 99 111 95 101 58 270 124 210 218 173 57 117 89 76 116 94 66 110 151 132 72 211 61 85 94 82 71 63 2532 4172 109 66 64 248 150 66 76 1890 128 118 67 73 76 148 185 97 91 141 203 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 73 2978 2087 68 124 100 103 141 79 108 97 57 67 72 157 110 99 94 69 196 2410 3313 121 86 1549 125 130 158 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 615 612 1400 827 9492 425 6297 3907 19735 14213 4830 12215 533 277 4933 287 464 574 216 201 205 610 702 593 2324 20328 158 1148 599 296 3047 826 778 372 254 472 896 552 3313 2571 1702 267 477 113 10856 6479 465 5077 860 17369 735 316 1938 11811 839 217 165 638 249 1550 6287 10022 163 271 932 754 340 1151 4083 1066 1429 4214 258 427 12107 363 183 390 889 240 439 1182 1055 614 1062 9587 10632 732 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 75 153 196 246 1646 1527 146 1009 93 75 629 206 278 228 248 56 70 184 707 824 222 61 1624 1231 85 469 81 183 120 1415 138 73 136 103 143 732 258 221 135 81 67 84 152 71 79 76 1094 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 228 142 184 201 123 67 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 70 87 61 76 74 82 106 63 73 62 74 96 86 125 64 57 88 111 131 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 66 64 58 163 118 172 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 11838 12093 24594 26819 24717 17381 12908 19743 23733 16719 14307 27010 8786 8379 30635 15774 10373 18306 11190 26431 15500 18327 21100 13969 11422 20160 13860 15494 23638 15454 24941 15750 17226 23398 18750 19609 18194 18085 14333 24155 14191 14412 19527 25627 26574 22263 25576 30826 27684 12836 24741 9576 16065 19176 23960 11449 18191 23346 14998 14267 18422 22863 11772 19849 15897 21806 30193 19943 14251 14475 17859 14834 26688 16111 21856 20315 15174 17083 12747 20013 14674 8227 15853 19927 16724 21112 13051 15387 16672 16666 21994 19003 29256 17963 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 110 102 786 188 63 160 198 167 682 200 146 226 249 170 262 140 232 169 540 79 94 270 219 168 436 288 82 157 134 355 172 131 310 316 151 300 82 285 220 275 361 207 233 145 124 79 218 87 324 99 114 85 233 66 175 96 491 166 372 113 237 363 163 67 151 137 249 455 193 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 72 171 126 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 117 82 1455 1729 142 95 133 78 71 112 79 179 105 56 76 251 51 92 125 201 60 115 96 117 190 75 67 121 137 134 110 65 549 1675 93 73 99 134 1005 62 105 184 55 73 110 116 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 85 90 276 70 65 65 65 62 52 97 65 70 71 269 71 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 420 303 1433 522 75 64 583 565 510 1047 696 474 180 308 109 504 537 320 504 332 230 448 120 441 1001 136 238 112 178 637 481 394 767 609 268 321 129 351 725 547 264 535 607 411 579 216 589 122 693 641 605 543 658 283 239 141 408 64 177 768 68 227 350 166 434 416 444 387 1084 442 772 358 86 554 851 437 148 271 423 89 266 692 816 388 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 54 405 297 61 123 834 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 551 1640 1336 916 716 3486 721 5696 5852 4321 3681 995 1623 72 780 619 978 2113 3543 861 676 883 593 585 450 9102 520 5189 3336 1074 5923 4790 287 584 1960 558 1413 778 825 671 3100 2843 267 646 4262 1291 985 4839 124 4846 2541 373 3804 3447 153 2026 365 2373 598 1466 111 566 961 2639 115 570 3123 1996 1822 3403 2653 250 1082 531 5428 2064 1833 628 2458 819 209 1146 622 499 1774 2984 4589 2815 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 90 96 85 143 1162 405 961 110 84 69 78 75 61 92 141 92 605 271 131 112 74 97 488 310 128 110 398 95 149 69 99 62 1011 55 111 137 110 137 71 95 65 448 208 134 545 1209 133 245 70 87 503 83 156 84 587 120 836 119 185 134 76 156 62 101 132 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 153 342 130 117 326 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 195 172 448 248 1618 395 472 136 132 77 451 115 309 61 110 191 257 153 229 148 71 262 210 123 130 109 514 395 216 150 173 80 150 318 105 210 104 135 166 98 64 293 348 97 88 215 342 207 190 115 55 206 206 184 149 160 170 624 221 434 81 87 380 70 120 270 178 368 389 112 188 186 302 206 163 231 201 172 284 180 88 131 143 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 72 124 103 107 70 70 96 95 163 87 62 123 57 90 142 67 99 53 180 66 87 54 79 82 54 84 85 107 76 95 188 78 115 55 73 101 79 56 69 106 107 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 160 112 254 258 138 245 265 460 360 268 305 132 168 59 112 123 363 431 290 86 112 153 101 658 74 329 190 111 297 334 91 168 68 214 285 94 144 121 254 457 84 129 287 288 96 457 79 347 275 201 227 270 88 242 63 183 107 194 65 295 130 75 227 283 155 216 310 249 270 207 351 123 201 252 190 395 129 149 185 133 116 234 358 144 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 2279 5155 2152 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 58 104 177 116 109 265 62 98 62 146 214 112 149 104 128 143 88 258 170 86 130 128 167 78 72 126 84 105 102 159 109 112 94 107 82 72 64 128 171 119 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 774 806 744 1047 643 736 344 977 725 604 554 639 358 60 524 303 289 608 1992 1169 923 281 319 693 166 1442 222 1174 646 296 1277 1917 263 253 355 1192 322 248 178 940 2594 72 578 694 548 435 780 154 618 381 238 915 659 95 1103 184 803 300 676 524 614 719 267 74 398 1452 367 784 913 937 317 640 378 388 735 1252 330 540 1225 289 750 807 479 401 665 1230 766 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 55 114 243 98 89 217 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 56 60 59 78 71 73 53 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 86 68 179 339 54 84 56 85 60 64 62 62 70 63 113 72 67 80 79 106 73 117 90 96 63 79 55 108 73 56 85 74 59 386 71 73 64 92 181 79 179 81 97 63 62 86 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 88 308 205 92 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 286 424 1041 821 1538 549 443 961 437 584 332 964 186 222 892 335 217 425 245 850 586 525 406 479 360 880 267 506 1004 609 921 313 577 817 584 552 624 697 368 913 541 349 725 804 881 736 791 929 917 550 672 264 522 636 909 382 524 468 585 538 650 688 395 643 518 848 1332 670 530 380 629 403 730 287 846 431 494 730 312 605 303 183 334 672 316 378 420 307 536 700 539 526 866 384 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 7580 11158 13903 13326 11769 4485 11533 6420 7082 4662 6903 4615 3834 432 3200 1081 2767 12835 5555 4160 2426 1521 6007 4143 2117 10529 1227 8182 3792 2308 6965 4371 1028 2635 12871 2127 5998 1420 2101 3128 5983 5494 1299 3451 6447 4452 1991 5674 526 6598 4784 2663 4773 5361 878 2990 2374 13478 1691 3895 4267 13331 2996 3527 711 2595 3815 3868 3219 5991 4292 11765 3863 1934 6412 13312 2926 3006 3893 3722 7154 1708 11003 3230 5510 4985 7365 13786 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 158 182 283 321 348 117 197 596 466 410 316 375 151 295 209 211 193 214 115 154 115 136 167 745 90 237 102 100 548 258 170 187 64 197 250 130 181 195 330 174 81 134 483 416 147 407 68 407 131 148 292 496 81 135 289 106 159 365 116 66 83 213 143 271 363 153 223 152 177 152 334 227 126 185 221 198 143 264 257 108 212 448 649 258 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 468 396 344 745 314 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 67 130 93 162 60 75 122 55 81 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 73 175 105 169 76 142 104 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 61 87 367 124 282 220 349 306 273 110 99 62 298 235 139 87 56 514 245 123 70 221 305 205 207 59 69 82 123 310 235 187 118 383 297 92 235 121 177 219 86 300 581 213 128 201 270 151 102 139 256 245 217 337 227 255 100 221 179 252 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 1339 1014 2491 3942 2075 3531 12400 10861 4222 1826 1227 1496 349 1071 2055 11656 9490 6722 1156 1815 788 12938 371 3937 2170 675 3489 11100 8620 1797 7511 535 780 1187 5542 12506 9068 3829 1749 577 12967 10649 1865 8934 5279 3318 8945 870 2495 635 2644 70 7452 1853 7046 11108 1974 3180 3710 10871 6924 12136 1667 8756 9242 3886 9324 1139 2764 278 2513 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 63 171 131 231 121 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 138 80 61 54 122 68 102 62 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 64 53 74 103 64 56 75 57 54 59 82 52 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 85 142 565 76 83 107 136 70 55 67 111 82 149 85 155 61 112 108 74 96 82 110 78 86 320 834 58 51 96 75 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 10559 9730 27919 29214 22305 14595 13398 17743 23302 18790 13937 28688 6625 6369 29620 14113 7529 17825 10078 26386 16043 19663 22984 13299 8727 24375 12641 14503 30030 16263 26261 13312 16950 21384 17915 17401 18784 19158 14703 24782 12511 12769 18419 24764 33217 21056 28111 28259 27387 13488 22422 7432 15545 17168 27478 9622 18303 22015 13765 14361 21108 23629 10150 20610 15799 16737 28611 19712 12923 11510 19232 14718 22510 13478 22783 20505 12910 17759 13450 18768 13311 6775 15551 21371 15577 21846 13593 12742 18097 16799 18792 17262 30706 17119 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 196 68 67 58 66 82 65 83 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 66 65 88 83 87 53 71 61 79 63 75 62 72 52 56 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 716 642 1590 1471 1884 840 900 1082 806 1185 1043 1484 222 198 1230 812 280 887 351 1201 1180 1826 1487 1310 415 1315 584 767 1376 992 1486 718 821 1097 2251 937 970 1110 864 1488 793 511 1053 1133 1574 1064 1379 1173 1447 882 1251 293 1155 990 1489 496 1155 924 1002 1757 1032 1228 417 944 838 1206 1836 1280 703 652 1215 1929 930 720 1401 769 508 1571 717 1167 662 188 1542 1295 733 1575 781 384 1161 895 580 897 1310 885 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 79 53 81 63 67 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 183 8216 59 9425 8537 7535 8583 7963 2751 7249 1243 4553 6543 4610 3178 1251 3809 9746 1602 7909 8093 2712 9083 6078 4544 4260 2992 3790 5745 5129 7441 4203 7804 8023 2539 8881 6915 4184 5019 3894 7795 4580 1015 2725 2450 72 70 3623 7256 3823 5279 8356 6398 5173 5753 3751 8540 4772 5033 2067 4332 64 1548 8701 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 58 179 63 94 76 63 63 773 291 266 62 143 157 140 73 70 136 205 81 673 325 87 79 55 587 175 229 60 354 62 101 497 790 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 148 138 131 149 62 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 58 57 60 61 79 58 77 82 51 64 95 58 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 108 88 283 254 87 172 194 199 198 604 305 234 119 205 139 178 310 307 216 137 159 116 191 371 50 324 142 71 288 277 191 142 117 140 263 162 184 331 320 274 271 328 379 319 76 285 133 135 255 179 207 396 157 206 135 126 103 255 77 161 107 199 105 348 135 453 448 257 354 108 247 123 149 186 191 253 121 226 198 130 144 366 549 166 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 149 641 82 485 69 124 143 111 93 97 70 65 68 82 66 69 67 68 169 104 142 170 142 55 105 121 79 218 994 66 78 64 87 104 157 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 73 386 136 116 85 403 424 55 151 77 69 233 72 363 77 90 105 83 315 97 161 190 77 237 152 196 195 67 84 138 202 245 78 270 106 169 51 232 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 59 79 73 69 116 56 58 81 60 75 66 52 70 57 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 775 500 308 913 393 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 365 193 103 377 190 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 287 132 137 198 261 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 70 114 72 113 94 63 53 53 71 142 56 108 63 98 93 92 68 68 104 58 85 97 90 58 60 54 195 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 73 115 70 64 118 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 74 64 58 54 64 67 98 64 61 62 58 54 65 812 58 70 77 65 61 60 65 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 63 62 59 79 55 85 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 55 70 357 232 376 96 203 160 120 99 80 337 70 241 97 250 191 142 105 94 325 185 410 207 388 61 137 274 105 165 135 181 355 213 60 244 206 348 180 225 207 342 165 148 109 147 347 72 140 113 182 166 150 193 82 124 127 139 353 151 100 101 147 72 235 58 316 100 80 235 71 159 88 79 179 62 108 83 73 126 195 134 107 345 120 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 5513 10527 14238 12484 2020 14814 1328 12512 15122 13811 15463 14654 8102 1872 11926 3053 10815 14103 11396 11380 6227 10682 8701 4778 6592 10067 3727 10432 14323 6280 12913 10210 4637 7854 13922 6359 12577 11524 6121 10713 13876 8974 6471 7416 14437 13785 5877 14897 2922 14351 13818 10713 13982 13886 4053 13850 5234 16009 4781 7926 1263 2715 9019 13514 3631 9343 11042 13005 13301 15266 13972 956 11132 6035 15184 12454 9243 10018 12385 9914 4750 13765 11347 6558 14689 13994 15168 14098 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 73 89 51 63 69 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 129 71 246 104 75 258 59 172 152 57 194 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 467 327 229 908 404 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 1029 669 102 126 94 58 59 153 120 67 119 59 63 62 113 97 69 662 1754 80 77 68 529 128 73 54 81 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 151 64 115 128 70 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 50 237 81 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 83 694 345 875 357 209 236 113 130 708 75 477 110 194 87 379 414 190 205 550 129 772 339 809 149 165 533 191 249 198 310 110 618 366 479 390 654 404 352 347 562 404 243 93 124 279 680 95 171 173 383 317 318 275 65 193 121 283 800 285 74 153 202 124 488 143 609 204 160 435 131 228 88 76 176 338 76 202 169 263 269 184 179 710 138 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 4919 2872 16280 13324 14308 4685 9878 7559 13232 7084 7746 17094 5030 4303 14263 7325 3639 10138 4742 14164 8819 9154 12718 4270 3914 15126 6127 5221 17412 8957 16237 7502 8001 13276 7474 10242 8528 10633 6741 15835 8238 5440 10962 13113 18874 12258 12235 14365 16116 7754 8883 4114 6337 8238 15344 5991 7614 11179 8718 7953 10296 11215 5368 8406 6356 7394 15771 9537 5363 6089 7960 7088 14706 6568 13459 10953 6476 9812 6421 9578 6528 4050 8882 9851 6806 11325 4346 8696 9083 9413 10096 7480 17049 9530 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 944 516 515 2051 717 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 148 330 82 140 65 78 187 101 101 111 90 64 114 73 58 78 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 90 348 117 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 85 66 66 68 76 52 63 83 65 62 66 57 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 67 52 72 58 53 60 71 51 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 59 60 64 76 79 90 53 89 141 67 82 68 65 58 74 80 68 141 77 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 75 69 76 55 57 53 76 52 78 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 71 261 109 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 2301 720 13302 5139 10326 970 7880 1761 7825 1904 3409 12879 3634 2720 6544 3586 1393 6204 2273 4826 6597 4072 7816 1000 1160 10885 3726 1517 13159 4762 12381 4516 3235 8409 1754 4414 3853 5856 3535 11296 5268 1906 8076 4626 12544 6073 4570 4893 10547 5436 2576 2359 1661 2891 11445 2596 2601 6622 5558 5084 4081 3357 2188 2597 2058 1634 8256 3336 1403 2017 2489 2412 6765 4171 9937 7719 3583 6826 3910 3795 3196 3122 5495 3797 2967 8594 1036 4962 4076 4313 3412 2748 12077 6169 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 106 88 576 127 93 52 325 94 93 100 72 144 186 93 290 281 100 200 977 70 113 162 319 119 56 145 132 110 205 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 1332 324 16906 2475 15180 376 9947 711 5830 876 1986 14901 3293 2201 2955 2226 758 5366 1305 2169 5968 1750 6215 434 528 7813 2975 661 13684 2541 17033 4427 1619 5789 823 2372 1975 2784 1918 9408 3540 942 7196 2242 7484 3277 2169 1887 6070 4519 1307 1775 743 1671 8715 1527 1079 4643 3340 3617 1898 1310 1185 1291 901 695 6639 1830 553 1124 1161 1141 3865 3400 8129 7445 2685 5255 3087 1886 1796 2667 3817 2130 1607 9961 471 3436 2244 1806 1586 1332 7702 5411 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 91 119 139 143 100 141 140 86 112 101 102 106 80 124 186 90 126 71 129 189 138 121 142 152 176 92 116 133 120 94 114 113 102 185 392 104 115 102 124 118 151 75 87 120 163 470 150 101 106 74 124 107 278 56 97 105 149 153 173 86 91 131 199 109 101 213 295 86 119 139 112 109 299 214 186 109 134 99 92 110 142 114 176 442 142 163 186 238 273 159 103 73 137 141 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 8831 9668 16081 16859 9795 10257 12358 7354 13217 11159 5768 13036 9862 10757 18788 8945 9005 12410 10414 17222 9414 10422 9446 9143 11759 11195 10473 7901 14076 7564 14672 8492 12117 10452 10622 15233 10770 8832 8409 14134 9087 7920 10148 14212 10254 17965 17194 17104 12038 10364 13296 9028 12267 13852 14237 13822 10278 11837 10206 9246 13182 13375 11586 13272 11243 9896 17973 13615 10234 10542 11657 9589 18985 9735 11525 12852 9166 9006 9710 10075 8688 9634 9705 13419 6732 15156 6861 9858 10409 8247 14706 9837 13302 10958 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 76 71 159 168 350 108 83 178 138 100 103 116 72 152 82 94 75 86 129 140 127 81 62 85 150 81 138 82 151 120 130 136 133 72 104 121 104 89 78 160 171 174 182 165 139 66 94 83 103 122 94 138 123 82 143 147 101 153 152 193 476 94 72 99 115 75 137 86 91 147 249 77 71 91 59 117 111 107 110 94 98 85 84 166 105 155 84 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 584 435 734 716 335 289 198 277 616 581 498 529 94 138 735 501 354 547 265 533 344 345 563 496 390 435 360 420 836 305 374 190 347 705 592 454 598 366 374 606 296 493 499 648 454 534 506 512 669 364 484 313 639 395 556 184 569 588 372 357 362 559 184 330 376 220 274 529 226 304 460 285 678 407 442 521 201 645 423 387 412 182 258 419 461 657 319 495 517 355 609 654 690 455 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 942 97 57 71 60 89 78 75 62 62 83 72 66 93 61 56 81 54 87 633 1231 54 73 854 62 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 66 68 81 72 101 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 57 20290 37432 27387 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 82 198 154 160 1461 139 123 700 158 164 141 113 121 114 181 91 125 116 64 92 131 103 127 93 124 107 113 81 184 77 180 112 81 109 90 140 87 81 225 116 93 87 160 129 147 142 139 207 82 234 88 173 91 142 131 165 132 122 73 88 185 131 107 121 712 1964 120 125 132 143 66 122 82 109 117 824 98 109 163 78 136 91 120 65 112 110 99 179 85 168 71 150 103 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 106 82 253 211 211 109 277 146 78 100 54 137 269 241 141 110 255 143 226 200 115 107 197 107 153 271 285 154 191 168 147 328 223 233 129 223 263 163 128 132 96 126 292 218 93 196 176 106 170 147 270 212 141 99 149 94 307 109 225 407 292 140 318 144 237 359 150 94 160 64 139 168 210 137 127 87 225 139 165 142 197 260 160 193 293 134 84 116 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 57 107 271 123 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 51 130 61 59 80 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 113 91 163 160 282 237 191 197 137 106 132 175 87 144 60 93 162 229 110 161 210 64 152 179 147 73 90 73 338 65 133 74 63 158 87 68 68 287 196 126 102 249 103 79 221 102 142 368 109 87 150 109 246 178 79 165 203 148 138 80 93 219 174 95 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 414 2634 1531 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 61 62 62 76 78 54 88 61 58 56 59 78 62 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 86 52 113 123 1889 54 73 1372 74 59 63 59 59 128 85 92 99 73 125 74 74 60 119 84 82 103 74 96 95 106 94 106 72 71 94 119 117 74 120 78 73 124 77 62 78 94 99 87 1357 987 66 63 72 74 66 62 84 578 92 92 75 51 100 67 78 101 76 80 75 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 93 81 85 86 142 68 66 75 129 65 103 110 85 87 57 57 71 70 67 64 58 53 146 87 104 65 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 100 1497 2176 2385 3089 820 76 94 2647 57 3540 2740 2049 2282 3543 157 201 3080 993 1807 2059 315 71 176 1077 2328 86 1296 2689 79 358 274 484 2649 2936 178 70 144 404 607 249 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 85 71 75 63 79 65 64 60 69 68 57 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 208 162 212 154 689 340 538 571 288 666 760 323 650 162 164 661 151 272 173 98 237 76 251 194 429 669 557 182 569 432 590 143 766 905 117 165 589 492 239 403 204 472 227 326 95 103 261 364 175 653 139 316 1016 236 1179 273 307 595 244 218 685 120 663 472 82 610 199 720 924 280 66 606 308 189 231 556 439 853 663 377 914 941 548 65 411 820 751 510 61 448 320 695 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 100 88 55 145 63 74 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 10953 11190 19211 23208 14452 15710 13184 11605 17897 14033 12449 16825 11686 11024 22348 11533 11417 13861 10831 23627 9973 15960 15438 10695 10809 13645 10761 11156 17930 11183 16871 12506 13868 15672 15978 16671 15691 11129 10663 17199 10330 10660 10843 19046 19767 22799 23013 20660 18011 11021 18698 11159 13663 14944 18429 13634 13175 16944 11183 11034 16440 17104 14785 16271 11565 15008 21098 17961 12295 11179 13960 13382 19763 10937 14667 17135 12270 10028 9488 13401 10943 11634 12263 14816 11461 18244 10791 11618 12936 12342 18016 13749 16391 13050 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 92 73 65 64 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 66 87 70 91 101 54 75 63 59 67 64 72 59 58 84 57 69 71 55 66 72 61 66 63 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 123 76 127 352 120 98 74 199 189 75 194 64 66 66 67 110 96 85 59 53 62 62 157 204 170 63 133 94 177 138 71 107 104 83 102 93 170 76 74 71 97 240 175 361 58 144 181 145 174 119 66 147 242 159 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 138 161 292 310 325 238 244 212 223 205 168 318 104 132 287 171 151 194 125 258 170 224 241 137 165 264 148 121 250 166 261 87 187 191 212 243 189 161 148 286 158 130 188 244 281 285 276 271 236 163 270 129 239 279 295 235 178 226 172 157 234 239 188 225 161 208 310 254 120 165 235 167 266 202 211 246 158 192 135 205 136 103 165 223 113 218 120 178 181 150 204 190 244 160 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 66 832 69 74 63 99 76 67 61 67 61 60 50 1795 421 224 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 88 171 215 153 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 102 522 241 171 119 1024 80 1493 591 789 828 377 138 300 112 191 506 839 328 146 333 147 127 1021 102 1704 1211 157 1360 874 141 151 458 78 231 315 186 215 476 1111 103 173 880 322 189 813 68 450 440 120 487 668 86 633 124 670 162 200 115 167 349 964 77 140 599 508 523 611 684 70 226 153 654 512 888 275 396 363 97 356 168 82 488 585 1001 729 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 647 620 1156 1071 2899 478 764 1624 956 797 537 929 598 581 1112 695 670 805 608 1081 590 700 905 689 490 914 696 637 977 739 992 573 874 753 535 936 897 651 666 1122 508 667 743 1045 968 1042 972 888 1106 690 878 630 604 735 1060 701 784 859 711 512 885 776 658 994 819 1737 3691 899 644 711 828 591 892 504 715 925 2351 770 672 685 569 607 573 894 594 1000 636 514 786 761 775 671 931 671 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 152 108 297 234 537 84 686 324 197 390 689 193 507 126 320 137 81 207 173 59 119 348 268 492 178 692 731 343 676 159 127 93 448 390 341 207 209 71 128 341 761 214 208 264 254 218 262 369 79 132 133 164 290 194 610 122 100 116 158 231 636 148 125 254 152 119 126 310 225 132 67 184 218 264 412 132 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 89 79 55 116 140 245 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 193 1813 217 108 2571 68031 1843 50609 23404 26490 22405 11464 5605 2590 761 2153 2552 19376 3800 2737 117 56 4682 2382 31096 766 69796 104471 2321 66350 22793 70 970 3559 459 14836 189 3156 2937 9659 25681 92 2031 11911 1620 1236 21426 23948 16159 473 26471 15501 13977 2655 2203 1184 3710 2258 2206 4843 59466 69 439 15109 11059 27967 10613 1344 4063 376 25280 2072 18278 558 10592 3883 165 217 165 2797 274 6551 17182 1783 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 54 81 79 69 94 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 72 420 221 76 304 645 481 116 63 154 227 57 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 67 78 128 89 170 399 99 329 324 241 338 301 86 201 67 128 64 182 166 121 93 112 571 80 347 850 86 305 1524 159 145 90 126 79 131 153 198 196 57 116 399 223 536 406 132 167 161 266 130 84 84 90 107 64 73 116 153 132 513 102 264 179 204 91 149 90 291 58 109 123 122 134 58 97 58 261 452 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 288 84 1765 2423 2700 1898 1182 124 3031 152 3858 2826 1662 2459 2641 215 150 440 3968 1070 3252 65 2338 394 282 1139 2809 158 118 1535 116 3717 228 709 387 623 2488 2705 329 284 165 1031 644 289 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 353 290 522 441 3186 179 2118 151 255 174 96 211 172 63 130 79 281 350 195 221 334 318 118 184 188 160 157 194 204 175 164 108 241 275 230 328 74 142 204 84 164 113 206 90 279 171 153 148 78 205 88 103 165 238 117 213 171 197 1836 2680 170 101 155 255 157 110 83 82 1735 335 129 168 289 209 184 222 166 488 86 570 207 88 89 149 168 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 176 98 244 328 241 67 170 75 163 87 79 310 228 140 218 71 158 111 136 330 259 104 163 226 174 140 164 86 130 105 186 238 267 88 260 340 148 263 212 162 323 332 151 272 104 109 183 113 155 261 186 128 179 187 130 96 112 261 128 263 205 63 277 273 198 109 183 144 143 361 153 137 75 159 171 81 297 164 67 210 200 140 102 100 114 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 87 60 88 117 53 149 80 64 63 66 121 90 75 116 189 99 128 119 90 124 161 80 103 136 119 76 84 79 91 65 59 65 61 85 91 148 86 91 226 99 81 64 115 57 99 79 70 69 71 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 86 61 58 79 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 1650 3150 2483 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 1874 1287 1884 1732 488 227 397 206 571 334 198 598 610 479 423 285 659 1395 355 726 1314 213 1036 426 409 441 394 153 69 533 630 567 394 950 1621 896 702 163 369 448 279 451 518 665 201 597 428 337 255 442 224 683 289 176 677 457 342 1141 521 524 502 354 584 214 618 992 600 113 227 176 370 1198 593 747 1446 432 769 344 566 2535 110 3047 567 163 157 211 976 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 78 51 504 250 111 205 139 132 180 77 64 177 63 344 690 285 335 116 127 64 60 251 111 104 122 198 72 153 173 71 80 266 63 194 199 330 104 70 85 86 160 146 259 236 112 86 104 95 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 51 142 522 281 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 221 173 103 125 85 91 255 579 245 150 57 76 101 64 110 72 104 101 79 166 74 126 81 108 112 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 1278 138 118 240 1300 58 58 98 64 68 98 368 179 261 110 226 83 88 63 83 276 71 293 60 126 129 61 574 57 652 92 60 332 67 69 458 641 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 112 226 64 116 106 108 136 178 139 235 110 57 56 74 126 115 81 77 199 105 62 80 206 84 63 55 66 104 73 88 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 105 52 182 187 182 109 183 53 128 98 88 100 66 59 199 337 91 149 77 241 72 78 78 109 85 366 77 223 103 88 146 273 94 139 78 157 117 68 136 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 101 100 61 142 63 66 193 105 254 158 106 69 55 146 137 159 92 119 81 240 79 110 69 119 211 79 69 57 149 91 252 114 103 124 59 238 126 204 281 77 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 65 183 73 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 71 56 61 64 55 82 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 73 103 110 161 86 126 82 91 288 122 73 164 65 75 219 214 57 110 96 104 72 145 97 117 100 80 176 71 130 110 87 103 93 176 78 71 147 96 95 155 153 101 68 78 71 107 117 144 92 250 88 200 76 71 129 72 231 131 87 208 174 86 65 83 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 119 129 87 179 173 266 187 191 253 110 158 213 178 156 162 105 131 77 143 206 172 180 165 80 131 199 103 102 171 182 210 153 99 193 216 128 205 133 92 143 176 132 146 375 81 222 267 172 139 181 90 158 138 161 194 129 239 134 181 164 236 149 105 73 220 171 87 152 87 136 178 204 183 125 211 153 68 62 117 235 142 203 116 187 111 124 220 111 183 186 141 262 170 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 103 55 285 243 222 88 85 106 327 140 75 232 224 64 235 78 114 225 231 85 144 131 379 94 142 117 101 225 123 67 294 110 168 325 125 160 194 105 125 116 249 73 206 66 239 230 213 175 122 94 96 110 78 120 210 78 221 213 80 131 148 93 72 249 175 88 243 230 295 257 146 260 93 64 196 110 94 93 83 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 59 68 129 99 53 80 140 94 82 70 110 80 95 65 73 78 59 87 60 57 110 127 92 78 67 61 77 83 101 88 114 62 85 83 79 62 78 58 98 82 73 74 80 58 72 78 88 65 83 81 57 60 90 64 79 63 69 68 82 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 2200 370 171 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 74 249 213 231 104 255 167 233 135 104 72 130 90 598 130 87 245 78 120 86 1150 180 83 416 208 564 117 182 269 204 106 831 151 124 92 117 174 86 60 109 108 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 66 72 60 56 62 52 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 268 299 342 351 523 364 277 368 534 436 386 464 223 236 384 222 145 280 230 252 286 361 237 280 253 199 246 196 604 238 511 355 253 459 471 190 167 329 192 285 284 226 322 427 506 206 254 425 293 244 446 173 423 312 288 259 340 401 212 363 167 329 190 171 169 1016 468 163 340 194 272 388 335 352 330 367 292 227 184 408 280 223 325 261 280 214 212 327 307 242 313 344 380 338 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 4679 1639 5797 5840 214 494 110 498 1724 1196 217 236 227 73 146 2547 1456 771 604 1431 124 2867 63 670 382 144 594 1311 122 456 1934 484 205 137 240 251 1103 1047 234 199 147 3081 276 1197 110 389 248 258 83 1126 74 2060 149 208 569 164 456 306 102 335 1780 68 132 270 462 982 384 1460 1255 967 566 100 817 2197 3772 96 54 150 239 3511 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 85 65 67 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 3096 707 6422 4885 1429 2184 838 2337 1930 840 1611 7914 4076 1161 5667 2770 7445 703 846 3265 3186 204 2673 3277 4909 1532 3392 2566 1174 5666 3951 1316 2179 3135 1053 2660 6648 119 4544 5541 3378 848 2981 2877 1772 7204 5309 1277 1510 2256 3245 3023 2565 1857 1700 1053 2685 704 4594 4579 870 1494 3574 1862 2004 3183 1587 170 520 2169 2056 811 4117 2163 1603 502 823 2905 1750 3025 2140 189 4445 3710 236 1449 1038 769 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 9348 7860 17280 20869 12210 9898 6765 10003 13193 10876 7861 11367 4696 4916 20096 10364 7081 12102 8317 19273 8705 10839 14523 9573 6923 12215 9308 10066 14078 10420 12605 7972 12577 12078 10799 12721 11956 10311 9286 15475 7223 10062 11185 15274 14884 14907 16947 15685 16494 9133 13466 6914 10328 12218 14346 6323 10311 12465 8959 8348 13423 13508 5870 13924 10698 11485 16563 13687 7689 9028 11815 9092 13933 7157 11211 12154 8261 10529 8513 10387 8107 4756 9079 13079 9283 13852 8745 8245 12312 10491 12177 9721 12970 10975 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 106 122 459 92 180 125 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 94 1066 948 1993 349 1680 1563 510 445 903 1983 151 145 421 122 651 148 448 761 204 190 238 229 2084 166 1406 340 158 1470 165 254 565 152 347 1057 56 270 222 690 677 605 611 1062 1135 119 737 112 444 391 1077 234 870 220 213 326 213 571 217 514 5013 349 276 281 190 145 160 275 198 1047 1622 170 174 320 85 226 194 184 807 83 562 291 176 345 916 140 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 473 444 723 567 6869 1086 4428 1515 1665 1106 912 969 600 380 877 335 749 486 704 843 947 263 362 429 774 1826 486 1473 1172 726 1873 596 439 970 460 642 1057 180 650 825 705 832 464 516 950 1194 525 1308 343 1297 597 835 664 779 520 470 395 432 773 554 2757 4058 898 1254 516 632 591 218 659 682 602 1853 996 740 1399 323 386 698 666 783 436 169 572 495 244 930 1138 437 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 37366 31960 94775 86039 15431 109636 8894 169771 134423 67271 103978 153730 67899 25645 91803 37099 91346 41872 58724 159988 87324 12085 26913 50114 61645 259299 45695 228111 111253 57653 217807 93129 38889 116526 51113 74719 119329 12308 62826 81872 104567 84691 50803 95920 106826 135972 42422 126276 29945 106791 78302 125373 63270 96510 44482 83685 36870 53325 68566 49414 6412 21512 120216 86230 41856 83526 83282 26932 58694 72939 97137 10697 115542 86386 120281 33380 85684 102915 57482 175460 23099 20825 60517 37547 15431 72007 96669 51187 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 72 92 164 87 71 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 74 64 74 76 83 116 64 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 76 109 1322 80 770 115 105 86 89 211 110 135 62 140 74 63 68 119 81 104 77 94 129 147 167 55 67 117 98 115 126 246 108 81 89 87 90 87 112 275 713 1628 163 145 99 67 79 95 798 107 123 76 82 83 81 134 91 73 104 100 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 78 92 60 53 62 62 66 66 87 75 93 67 63 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 5187 70 3014 78 89 85 72 131 117 62 75 73 92 270 67 72 59 51 53 63 55 77 81 2323 4822 69 2558 63 62 85 56 100 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 79 64 111 131 121 143 115 117 64 73 147 118 120 150 110 79 64 110 98 109 94 164 86 133 90 70 188 61 98 95 155 54 101 68 87 113 113 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 67 100 59 113 68 54 106 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 511 577 642 808 29646 478 14907 740 424 498 656 408 180 337 138 283 456 286 201 226 185 294 143 202 544 197 401 312 135 587 649 84 256 450 229 258 66 257 159 571 297 168 996 316 314 429 71 794 423 221 460 841 450 107 572 190 12342 28511 350 300 244 413 102 479 486 531 16010 306 243 374 634 333 356 445 218 256 160 456 134 125 669 691 509 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 90 80 67 66 91 59 90 72 91 76 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 126 656 794 457 504 1012 58 111 437 1087 1374 666 736 723 125 115 708 965 828 408 157 69 625 578 101 499 628 140 287 227 287 818 55 579 123 59 145 438 643 230 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 158 115 140 118 89 62 136 174 116 100 62 115 65 78 375 82 100 130 143 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 110 101 305 70 74 2387 3303 1014 751 3440 1102 209 399 156 738 138 249 106 145 186 3814 223 3885 2196 336 3253 188 253 182 216 640 206 212 323 610 73 131 2987 327 299 2580 1312 581 258 220 1856 175 116 91 121 283 170 261 110 267 1784 144 203 129 193 2170 395 1066 267 232 1399 111 121 260 372 353 274 133 1235 2015 193 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 1085 79 80 82 58 75 62 241 1491 758 60 74 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 652 3605 1043 186 2271 17084 1683 19229 12846 20108 15795 6556 1633 333 8541 1225 4215 6395 534 1416 3823 1147 113 721 4422 17861 1441 19549 23925 3241 24315 7103 208 1154 3873 1786 1128 1189 2786 6579 2159 580 303 213 12575 3411 3775 22753 294 21970 6277 467 1856 10627 609 2937 265 1656 908 996 548 1123 3469 22488 622 3010 4633 1203 12068 8487 1596 890 7854 2794 21179 2161 2353 4720 4765 1019 256 2351 715 476 159 12710 13239 3395 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 133 74 125 84 118 66 80 80 130 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 100 60 4427 5839 1778 8246 98 6077 8714 532 436 6456 1529 3300 81 76 423 74 202 2970 1381 9692 4745 1913 9462 729 66 204 424 3378 3814 804 82 752 8319 6718 2202 664 303 55 364 6097 678 67 2113 527 1392 2744 3467 1089 58 896 6306 146 672 2029 67 72 145 629 67 140 427 5875 9514 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 86 4087 1870 58 115 97 78 73 53 587 4022 77 1210 79 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 15444 3490 134 79 56 244 66 88 72 211 3696 10565 126 154 5087 122 200 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 65 64 108 91 67 71 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 19999 29735 13467 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 175 301 285 15892 19532 4528 9436 20539 1591 612 2130 808 1506 1177 429 556 208 483 567 11349 700 21672 20982 1306 19557 633 523 621 926 842 802 646 1322 1317 87 9410 426 1738 14806 10255 2359 211 1057 7270 297 240 79 190 391 386 922 14181 133 898 269 497 19596 2107 2699 1329 1157 8371 481 237 1172 2147 470 1445 79 247 6224 8903 710 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 290 105 147 502 215 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 54 71 65 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 59 262 280 694 184 83 101 131 79 65 58 135 244 286 74 181 59 58 55 58 76 73 58 107 54 145 136 172 60 117 65 175 312 58 162 100 108 304 83 118 62 82 121 66 69 67 123 101 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 107 480 443 308 122 107 780 652 470 1635 463 207 354 222 101 285 800 290 256 141 367 169 106 350 785 119 369 244 197 706 392 404 685 465 450 224 454 291 497 565 297 631 228 1165 488 118 904 309 478 616 598 361 1009 353 212 120 909 105 135 78 284 222 550 400 177 763 877 496 593 71 351 466 1402 675 60 222 482 682 187 180 455 313 128 628 680 1153 832 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 122 57 172 209 80 237 63 224 149 98 145 265 97 225 125 143 135 108 123 82 104 101 298 362 196 97 214 121 73 75 80 227 52 121 62 141 249 104 242 194 104 169 71 133 120 177 143 91 61 107 101 174 161 140 65 94 141 126 154 142 104 56 106 121 64 143 90 104 91 97 153 173 88 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 329 214 268 404 167 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 92 53 61 89 256 120 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 100 308 272 260 5253 147 2373 710 844 670 1741 334 238 281 187 52 224 527 263 296 234 396 188 131 259 1203 125 435 197 131 792 512 369 537 317 432 243 493 173 430 499 357 640 360 1214 325 1230 271 642 453 460 304 1226 370 255 154 705 159 194 1496 4567 212 261 575 350 235 753 968 440 414 1868 463 314 1825 463 342 404 397 186 170 441 243 134 577 769 1439 673 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 3572 89 79 74 103 70 1689 5173 3167 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 65 77 58 53 57 68 64 61 66 55 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 677 1605 747 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 281 844 747 813 214 347 1717 1897 1412 3384 977 641 791 624 162 569 1590 709 764 603 938 482 309 712 2249 294 872 471 404 1723 1079 866 1539 945 1122 611 1055 568 1121 1343 905 1471 782 2639 1025 222 2222 772 1316 1211 1145 807 2513 1020 682 323 1761 363 521 175 598 502 1360 979 543 1670 1891 1205 1177 713 1023 925 3659 1226 793 1037 1118 609 459 991 726 394 1546 1624 2957 1726 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 93 126 232 92 133 127 61 164 78 77 123 171 323 190 78 163 187 57 138 70 125 76 95 100 101 72 79 105 65 164 96 61 55 63 254 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 76 88 268 158 489 125 252 160 73 65 75 81 88 220 582 532 374 67 143 114 88 67 123 76 81 223 218 59 92 87 99 64 68 222 172 94 248 64 70 78 85 178 52 110 75 57 59 77 81 168 66 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 71 81 76 66 76 70 80 65 61 68 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 80 163 151 926 513 312 382 295 603 210 114 137 115 114 264 145 169 98 219 103 79 117 491 200 92 78 302 286 211 216 126 227 137 312 122 210 220 176 239 143 464 233 445 189 268 210 227 146 541 187 124 340 79 120 630 735 72 79 258 260 102 387 414 194 215 447 169 225 603 280 145 143 172 152 101 250 158 143 372 288 615 310 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 136 67 273 119 87 97 58 145 194 80 85 66 153 51 99 86 99 85 71 104 131 69 152 70 59 74 117 158 102 57 145 54 88 59 82 62 76 191 61 73 93 57 70 102 108 66 59 51 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 87 68 118 105 19863 107 13184 88 134 108 66 56 79 107 60 59 81 78 70 65 95 86 68 67 72 109 66 11993 23240 55 129 71 54 11761 64 119 56 63 69 113 95 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 7351 6676 13523 14876 16952 9773 8344 13819 13812 9434 7889 14431 6010 5687 15978 8559 6845 10296 6928 14473 7889 9801 11591 7467 6649 10605 7585 7974 14557 8793 14670 9084 10031 12285 9157 10771 9922 9449 8088 12696 8103 7949 9489 12392 13850 12840 13626 16554 13787 7151 11954 5876 8695 10114 12620 7265 9060 12919 8376 6902 10800 12264 7073 11618 8879 14356 22562 9585 8152 8273 9854 7517 13671 8806 10914 11003 10908 8603 7315 10384 8433 5701 8309 10918 8895 11253 7275 8705 9359 9201 12407 10431 15402 9491 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 2341 1157 5463 4051 462 1269 259 1204 3697 1464 1326 9623 4980 1616 7425 1683 3411 811 7927 7950 5979 666 2468 5574 4780 3643 1778 2456 1006 3282 2931 7631 2824 7107 940 7185 8362 164 5458 6821 2495 6554 3853 8681 1085 8580 3376 3269 2973 3823 2154 7481 2505 843 3235 8025 2292 1111 2653 6039 175 875 7945 1068 3581 7396 9469 373 712 3415 1432 256 8725 6036 3678 985 6761 8309 1926 8047 1157 373 4980 3617 772 838 809 794 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 1273 2943 2326 2570 2100 2319 64 2164 3677 2226 2357 3422 3212 2074 67 2049 1097 2136 3154 2645 3648 2938 3570 1023 1738 1207 3396 993 4237 2913 1988 3597 2334 238 1777 3531 1387 2244 3656 2073 1964 2131 2864 258 3187 3329 3286 1637 2683 151 2974 2175 1759 2120 2951 184 3485 827 3140 59 1478 1722 549 2888 3365 2299 211 1385 2659 2915 2199 2236 1946 1595 3747 1393 2183 3245 74 3658 1895 3152 3691 645 3915 1495 1308 3983 2068 2432 2035 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 103 82 79 299 56 151 72 59 84 154 71 115 114 71 116 107 120 77 94 76 92 98 55 92 53 65 344 62 106 62 73 97 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 558 315 70 55 62 56 72 589 209 58 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 65 5652 2480 121 131 90 106 99 58 126 126 97 56 64 94 78 66 116 116 58 71 184 65 57 1002 4554 75 72 79 2092 94 65 66 74 62 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 455 379 634 595 8641 247 3247 865 797 929 700 782 422 136 434 99 454 230 693 644 638 436 284 264 230 1932 114 580 292 129 1074 1255 313 361 264 200 564 289 344 275 773 1005 299 553 904 691 241 923 276 1223 424 329 677 843 351 530 154 598 78 303 913 5932 923 120 274 394 664 880 695 646 502 2592 868 391 508 437 334 576 243 731 140 517 403 137 564 1092 1534 444 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 174 257 212 228 84 493 177 211 112 119 129 102 93 125 195 206 149 150 96 96 100 307 138 74 75 448 341 73 141 76 155 181 67 83 92 368 227 80 123 144 139 107 300 82 215 98 118 260 142 110 296 64 154 187 76 211 85 158 162 101 229 195 133 190 233 83 110 190 169 111 110 207 174 142 202 310 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 6910 28999 11013 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 912 1228 3029 1132 1537 528 9202 40650 29144 17052 23109 1463 565 10681 840 1753 1668 308 341 296 435 2055 636 6787 40569 638 3108 1606 1153 8030 1518 1239 1495 777 1059 1972 354 7936 8956 3555 282 1043 172 25526 15608 1431 13742 899 36788 2501 931 3401 29126 1402 409 495 1389 864 2178 4058 692 297 854 771 1995 839 964 10386 4098 2431 512 346 1205 33060 891 309 1625 2116 421 935 983 2152 1320 846 20352 23729 1602 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 1885 2847 6590 2501 16368 3499 13629 18365 73496 51978 33965 42693 3327 1093 20386 1864 3737 3850 788 812 666 958 4636 1431 14894 66305 1368 7097 4011 2796 15469 3144 2590 3264 1898 2186 4203 692 16512 18088 7440 882 2170 380 49329 28940 3009 27325 1878 64650 6191 1979 7593 50353 3147 917 1126 3204 1914 4912 12705 20577 754 2249 1739 4422 2151 2081 20189 10287 5341 9351 784 2536 60548 1907 649 3545 5132 974 2122 2142 4475 2804 1960 39319 42544 3566 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 61 122 66 75 70 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 89 114 1339 1106 62 83 62 89 79 103 103 127 202 197 108 111 71 83 109 97 61 89 79 80 113 53 923 1717 157 99 60 307 90 91 580 137 73 123 195 65 123 83 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 6563 20523 9869 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 273 314 597 381 762 276 402 1591 7276 5234 1928 4441 251 136 1874 143 199 269 132 113 113 274 318 293 975 7529 76 619 364 153 1434 383 345 146 102 224 407 258 1342 1063 715 167 205 3758 2552 203 2111 365 6448 295 142 857 4350 418 118 65 320 86 629 657 833 97 265 439 339 166 487 1750 520 673 233 119 179 4618 204 82 182 412 218 207 536 469 298 456 3621 4079 356 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 88 189 203 100 108 89 222 253 140 1220 64 773 269 259 363 103 171 86 122 130 90 169 108 381 281 63 220 104 128 165 65 379 462 130 405 202 135 276 538 236 610 149 865 608 55 411 202 199 257 424 111 165 725 452 65 137 137 112 147 351 90 114 89 118 500 336 184 375 179 250 186 241 978 114 152 70 280 178 98 183 164 325 183 152 422 696 218 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 92 215 53 184 411 101 59 147 79 79 59 71 61 64 76 257 93 122 94 89 138 78 478 70 55 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 8631 9213 18872 20164 19369 12854 9518 15330 18802 14320 11669 20642 6604 6233 23600 11945 7751 14452 8467 20178 11347 13624 16075 10307 8353 14932 10488 11478 20062 11246 18769 11676 12591 16999 13567 14526 13775 13350 10828 17638 10475 10733 14489 19128 19811 16823 19028 23620 21382 9526 18951 7215 13862 14443 17728 8558 13578 19497 11342 10391 14027 17096 8366 14911 11798 16550 22663 14632 10565 10865 13220 11223 19818 12698 16531 15688 11570 12463 9442 15725 10906 6175 11850 14889 12703 15822 9709 11508 12870 12307 16647 14697 22477 13395 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 78 483 145 142 247 105 86 336 97 97 129 182 98 151 82 124 77 333 165 128 90 260 167 110 176 98 73 177 205 107 150 168 129 174 180 101 173 79 145 517 222 302 92 72 241 334 91 186 174 231 88 61 148 85 134 298 120 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 72 72 577 1123 790 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 70 103 57 62 367 62 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 1082 179 313 361 171 133 298 412 115 609 225 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 390 75 75 251 760 446 2922 456 180 100 146 182 247 79 81 295 597 617 81 185 151 181 253 143 303 313 75 227 1100 123 292 63 704 381 98 519 474 437 182 137 805 199 67 108 67 74 126 106 176 100 126 192 305 248 133 97 64 2758 94 165 247 83 117 89 61 63 508 523 148 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 220 354 134 422 213 846 481 2806 386 162 102 149 74 144 183 289 809 520 73 239 189 197 168 93 119 240 245 55 242 1367 96 316 647 451 502 400 437 164 110 738 162 89 89 72 125 103 226 453 287 66 66 144 266 209 96 149 2928 73 101 125 153 100 70 363 501 97 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 490 335 1558 587 84 569 506 522 912 666 509 179 323 107 570 588 363 626 423 251 477 163 385 1074 159 245 145 183 645 466 396 819 641 295 345 154 374 664 587 356 544 738 423 618 219 563 145 716 664 635 612 659 304 269 177 443 78 192 890 92 247 392 175 511 453 478 439 1255 514 601 369 85 627 875 550 171 303 472 111 268 692 782 463 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 138 80 65 60 114 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 158 465 320 240 460 1123 414 1943 2054 1419 1372 333 537 228 184 330 582 1075 302 220 286 153 219 112 2976 150 1531 977 387 1916 1315 102 164 601 173 461 264 217 140 930 1005 188 1506 386 267 1611 1584 965 92 1135 1110 685 131 707 228 437 345 248 1008 175 855 596 659 921 857 140 259 138 1816 585 693 177 759 252 348 176 188 565 954 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 57 1438 134 1234 120 57 99 66 231 314 889 81 99 607 56 175 75 80 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 301 70 55 254 78 85 78 62 59 102 104 74 73 120 70 142 55 145 70 65 149 96 183 76 77 104 91 193 61 77 77 82 224 71 131 75 108 103 63 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 148 106 1190 197 512 209 120 104 76 78 81 288 160 159 56 87 104 195 81 119 95 69 76 67 149 505 96 182 126 54 69 50 379 126 105 56 80 73 69 108 57 73 70 61 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 71 73 70 71 68 57 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 119 173 110 313 148 55 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 69 60 84 154 117 92 77 70 76 82 71 205 97 60 57 78 60 90 65 71 77 130 123 54 66 70 96 79 56 66 77 99 67 72 86 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 633 1966 582 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 74 101 52 83 76 66 71 117 59 66 71 50 102 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 230 273 224 369 498 326 559 451 326 280 279 265 125 196 111 133 219 616 423 293 117 115 257 605 82 442 204 131 519 593 60 107 92 133 410 118 114 81 330 765 196 302 199 291 334 73 273 148 345 264 379 52 254 110 240 698 288 71 142 454 145 312 332 379 666 242 143 190 280 413 134 193 434 89 288 289 176 157 260 469 256 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 75 1299 934 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 70 57 70 55 67 72 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 52 326 365 65 97 62 71 57 71 71 64 69 118 623 61 510 111 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 156 215 525 390 710 275 234 423 212 244 177 478 74 105 443 159 104 198 133 389 305 251 176 246 173 401 117 242 517 279 465 163 272 372 260 274 282 359 176 432 266 161 342 362 450 363 389 412 455 254 333 138 246 289 485 195 267 210 300 267 294 331 209 348 254 412 628 333 255 147 297 233 341 156 418 207 188 335 160 339 152 115 178 335 154 181 213 130 265 320 257 237 446 191 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 69 58 88 64 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 22581 33404 40184 42823 3225 1691 2888 2142 3193 2735 2600 1532 860 124 1038 385 903 34590 2159 1408 1141 376 16058 897 792 5031 431 2590 1602 653 2198 2339 290 1546 40109 1408 1337 345 703 940 1805 2638 317 1539 2678 1283 667 3437 123 2774 1230 1757 1642 2216 233 1708 724 43128 573 1027 1080 3898 1364 1480 175 1519 1936 911 1388 1459 1282 2820 1585 1236 3280 44477 1628 1568 1284 1315 23294 429 34176 769 1043 1752 2623 40759 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 93 79 149 59 338 69 81 57 84 58 167 182 117 91 96 78 141 88 68 62 627 63 59 74 55 79 269 76 79 117 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 840 859 1189 1456 3505 436 1943 2310 1977 1799 1168 1796 575 154 1410 324 744 834 741 835 656 561 395 512 684 2875 297 769 448 391 2295 1417 400 640 269 823 996 486 948 814 1386 798 297 540 1815 1680 585 1851 463 1940 491 547 1178 2097 388 527 224 1185 293 838 236 3787 682 203 534 954 588 1231 1583 751 1087 1394 774 735 1457 866 430 778 662 842 486 1105 1130 414 996 1787 2726 960 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 76 74 240 226 238 103 59 194 259 766 495 224 296 74 154 190 103 170 104 154 64 153 77 112 808 112 222 152 279 253 79 154 274 147 213 56 106 173 200 221 130 148 226 215 109 453 133 672 131 214 191 222 88 119 120 159 181 141 174 132 149 116 86 186 130 135 123 182 143 72 153 103 475 100 78 131 107 110 111 83 164 136 127 237 217 110 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 214 158 57 234 53 136 250 127 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 74 68 74 87 83 95 71 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 769 438 219 1110 1199 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 131 111 244 436 135 759 90 1129 1785 1399 1247 606 295 489 101 385 226 1578 1203 890 139 300 284 2551 158 1165 721 298 1111 1503 1081 209 981 235 307 439 737 1726 1184 1247 581 210 1874 1500 417 1206 691 1009 1120 162 255 253 409 87 358 1042 637 1000 1385 633 586 616 112 1388 933 1725 192 1171 1198 503 1234 122 284 110 863 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 6579 5317 11821 19088 92 10159 16570 54447 50089 18962 8866 5931 7155 1747 5337 9804 52587 41667 30694 5691 8788 3975 54612 1944 17707 9984 3246 16250 50148 38253 8849 33165 2634 4008 5615 25467 55750 41604 17823 8349 2847 56197 48170 8982 39607 24313 15315 39207 4244 12547 3191 12441 248 33946 8761 31436 49164 9234 14911 16993 48094 29289 51714 8193 38649 41487 18138 40375 6037 13269 1499 12139 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 179 115 63 114 68 407 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 60 110 113 88 87 208 137 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 73 53 71 114 61 60 94 81 65 74 71 55 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 1428 89 2531 197 89 160 147 88 112 300 195 116 195 65 115 93 123 135 60 133 55 920 1648 76 112 83 4686 134 62 70 65 116 151 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 6254 5673 16960 17399 13461 8516 7889 10878 13976 11149 8493 16895 3998 3816 17688 8464 4543 10872 5992 15889 9356 11714 13860 8099 5094 14501 7637 8543 17949 9571 15783 7970 10378 12695 10650 10171 11254 11349 8638 14526 7435 7727 10786 14795 19993 12516 16485 16566 16447 7844 13068 4416 9089 10212 16233 5714 11267 13387 7916 8411 12567 14357 5838 12437 9483 9993 17463 11564 7576 6783 11585 8718 13491 7863 13321 12297 7678 10660 8006 11404 7862 3918 9398 12631 9263 13168 7948 7499 11014 9836 11249 10060 18365 10448 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 107 164 154 130 227 115 103 58 92 98 65 63 256 199 104 63 179 111 116 76 63 80 82 151 76 186 118 298 113 73 110 211 94 63 89 77 108 130 123 71 71 138 126 79 88 72 97 165 247 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 72 100 171 75 82 108 120 87 111 59 73 90 138 69 69 115 55 76 75 59 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 476 432 743 1112 4430 504 426 1116 616 912 851 694 88 78 690 512 116 568 193 528 698 1347 1098 826 207 596 390 368 1183 480 640 469 427 644 1658 450 621 594 564 749 389 336 502 831 1112 441 963 730 717 424 1031 131 867 567 705 236 795 580 454 1222 477 769 165 444 458 541 6731 881 506 275 607 1307 427 563 795 550 145 1082 485 853 503 94 1116 727 492 1101 415 164 711 414 304 607 706 676 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 340 191 331 258 97 80 298 151 69 64 57 174 244 152 226 76 77 52 74 314 116 105 109 76 217 60 1607 145 57 154 93 66 100 105 62 234 236 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 88 340 8235 375 9780 9204 8101 8725 8076 2607 7344 1301 4574 6893 4563 3175 1190 3927 9652 1584 9609 8763 2664 10473 6239 4761 4300 2949 3765 5891 5312 7612 4134 8478 8044 2495 10207 7710 4220 5444 3971 9070 4528 1011 51 2651 2396 460 460 3832 7500 3944 5485 8964 6454 5065 269 5959 3969 9387 4696 5320 2036 4543 68 75 1416 9246 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 667 347 486 597 460 377 3973 1704 121 1501 79 188 302 194 129 65 744 798 88 687 427 132 608 268 185 175 101 757 1052 217 354 189 3560 1800 128 538 330 178 218 200 2983 231 138 93 539 631 143 347 201 245 1838 272 203 316 254 173 435 167 210 76 168 2648 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 345 198 242 272 58 316 61 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 441 307 329 483 225 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 219 162 138 271 92 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 406 114 265 287 137 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 97 84 158 171 93 161 372 284 196 153 233 88 202 103 197 149 158 86 72 97 102 420 142 105 78 465 326 79 65 154 186 93 77 214 231 72 275 225 98 248 65 249 176 303 127 121 59 94 98 217 112 69 66 116 137 181 200 173 165 98 98 130 170 100 149 80 82 151 170 149 180 325 414 109 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 103 68 62 90 72 221 120 76 70 69 145 107 70 73 118 126 60 115 79 73 60 99 61 91 98 107 70 108 156 129 93 79 73 82 139 71 55 94 102 152 145 89 136 87 83 65 80 64 133 172 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 329 120 261 373 131 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 67 86 55 162 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 86 93 83 60 243 251 116 130 63 243 81 64 57 66 207 71 102 124 143 63 75 138 70 117 139 651 181 63 170 113 55 149 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 507 323 198 641 168 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 59 231 92 82 58 73 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 62 154 68 95 98 80 120 60 60 52 77 175 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 61 74 84 53 174 67 71 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 65 312 162 311 124 161 123 91 62 291 82 189 103 174 109 109 106 77 235 66 287 146 289 123 204 100 91 153 261 166 201 135 266 119 174 179 263 123 102 89 109 254 59 102 76 132 139 121 124 65 85 79 113 253 116 84 77 114 61 165 212 181 85 182 118 119 71 76 75 89 156 101 85 240 85 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 964 1879 2539 2211 462 2743 322 2553 2687 2610 2644 2664 1466 369 2124 606 2045 2568 1693 2139 1137 1797 1481 857 1186 1529 722 2032 2653 1229 2219 1104 894 1641 2668 1239 2129 1977 1132 1890 2422 2383 1082 1416 2419 2559 1075 2921 541 2776 2605 2051 2546 2763 741 2203 938 2440 935 1428 308 650 1722 2728 678 1733 1866 2208 2496 2749 2683 236 2118 1145 2405 2047 2215 1946 2211 1778 865 2561 2043 1106 2392 2592 2670 2541 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 64 81 80 85 71 94 381 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 352 298 222 803 322 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 214 165 55 72 50 54 147 340 114 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 476 263 626 291 124 197 99 105 518 58 353 69 133 78 268 246 142 164 393 89 545 220 592 104 166 401 122 169 131 209 76 498 275 342 283 509 265 255 252 397 284 155 84 197 444 79 136 119 266 242 224 213 60 150 102 204 564 216 118 173 100 331 93 428 152 90 308 93 174 92 74 113 225 58 156 126 174 234 128 96 495 122 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 2167 1260 7060 5971 6400 2081 4362 3350 5921 3148 3499 7613 2240 2023 6369 3305 1688 4352 2150 6187 3799 4119 5669 1941 1786 6760 2722 2371 7761 3917 7112 3448 3608 6088 3310 4553 3754 4616 2941 7166 3747 2474 4916 5753 8294 5524 5413 6421 7154 3283 3875 1899 2796 3645 6837 2713 3418 4998 3817 3536 4608 5085 2390 3797 2784 3266 7006 4213 2473 2760 3465 3175 6593 2880 5658 4919 2929 4327 2895 4437 2900 1810 4026 4383 3091 5049 1955 3781 4025 3977 4608 3368 7631 4283 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 665 549 2244 727 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 98 307 91 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 924 322 5252 2069 4180 392 3070 666 3217 729 1335 5069 1479 1058 2608 1438 565 2463 877 1927 2617 1627 3201 395 460 4299 1472 573 5236 1864 4826 1809 1276 3412 701 1725 1529 2258 1361 4384 2083 782 3149 1810 4833 2458 1823 1852 4129 2157 1114 956 649 1237 4448 1047 1040 2769 2076 2026 1597 1285 849 1047 839 668 3362 1356 516 779 979 953 2672 1624 3815 3061 1394 2690 1567 1466 1296 1253 2205 1503 1151 3398 423 1938 1732 1636 1399 1078 4752 2573 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 143 122 61 57 96 88 70 238 69 53 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 526 134 6436 852 5431 160 3695 303 2183 294 735 5506 1258 713 1143 840 279 1967 488 817 2215 645 2267 175 191 2859 1144 226 4943 987 6113 1516 544 2096 298 809 720 1029 718 3387 1287 338 2673 803 2671 1236 821 691 2191 1645 520 601 277 588 3334 534 428 1727 1219 1353 720 486 420 451 354 250 2465 702 220 425 406 425 1438 1282 2919 2852 1013 1923 1158 676 657 953 1417 758 598 3690 177 1270 815 612 615 519 2825 1991 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 265 226 264 320 322 619 139 348 355 238 283 363 527 194 513 328 307 286 442 408 542 215 466 169 709 128 383 772 469 305 373 333 456 373 899 204 325 367 419 361 426 453 432 211 146 908 602 218 235 518 285 258 599 481 237 186 355 548 359 289 444 238 549 170 303 490 387 405 325 463 416 390 507 468 280 152 335 304 352 312 352 218 314 885 225 481 269 337 378 637 431 187 426 413 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 21296 24842 35352 40663 27285 23926 29190 18250 26060 24871 17772 29747 21858 24011 45155 17950 18647 23796 18096 38648 21886 23843 24847 21798 26538 20958 21313 20832 30951 17135 32716 20469 25273 22330 25466 32788 27240 19821 15584 31582 19309 18777 21329 36813 26795 43549 41646 40966 27910 21976 34502 20345 29296 31296 31680 26627 26048 20411 18815 22881 32709 30650 28794 33047 22169 25614 42948 30364 24933 20437 26867 25357 46448 23377 21791 26721 20619 19869 22362 20798 19659 25590 18060 29594 15703 33340 20393 22350 24692 14764 30382 25251 29649 24203 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 132 177 80 138 69 150 126 61 72 233 81 114 80 142 172 133 149 118 93 105 207 167 223 147 159 168 204 201 61 68 185 111 118 147 125 176 162 103 136 163 104 96 117 87 74 74 91 101 130 161 97 143 105 121 206 102 188 87 158 154 125 117 178 87 162 152 232 185 144 76 121 139 91 141 111 157 77 78 170 138 79 283 93 213 225 100 226 101 138 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 76 221 69 83 61 56 66 56 61 78 59 66 69 102 139 85 73 153 382 71 56 253 69 75 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 125 93 62 90 83 98 109 81 88 87 111 81 81 112 86 87 107 79 117 76 109 98 76 120 65 109 130 99 112 120 60 60 94 108 98 102 109 71 114 72 77 73 58 111 89 103 71 80 85 106 63 57 86 147 86 122 66 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 454 526 388 543 249 400 262 447 426 646 386 382 160 185 459 430 319 379 273 526 349 621 543 566 474 448 290 486 541 476 261 204 509 606 437 378 538 482 430 464 501 436 375 441 680 357 447 492 634 355 402 256 438 242 492 184 597 521 500 416 448 529 150 712 513 256 136 320 412 501 429 356 420 314 485 371 179 469 315 527 412 185 268 290 425 386 461 400 472 574 1185 657 633 326 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 84 84 333 805 79 61 75 119 59 59 87 93 64 85 66 103 113 476 724 57 90 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 56 54 65 81 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 22950 65 57 77 81 122 67 97 84 100 68 17814 34489 58 24367 87 54 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 67 91 94 100 71 90 65 69 77 60 58 67 65 79 123 106 72 80 66 134 81 119 102 121 103 83 74 70 76 87 59 103 84 77 121 92 70 92 106 116 62 75 87 82 80 78 71 69 129 88 108 96 68 85 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 93 71 113 116 647 84 101 354 90 77 100 103 95 98 118 67 146 58 62 108 126 66 69 113 91 54 121 79 67 122 78 129 85 75 115 108 96 95 132 102 111 76 80 99 64 74 74 108 86 68 144 71 356 915 75 63 94 69 62 99 61 75 98 358 96 101 81 75 58 95 110 110 63 85 92 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 246 271 730 572 626 373 717 450 254 265 122 360 788 746 373 386 868 438 679 581 382 392 631 362 341 708 796 495 104 702 481 440 979 95 65 616 698 408 760 725 304 391 392 284 359 873 667 307 574 520 251 517 88 472 789 625 301 249 509 270 923 279 675 1123 835 470 927 384 575 1034 506 307 346 186 427 474 645 222 424 360 263 653 351 460 431 528 646 293 471 819 453 163 182 285 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 64 70 71 73 62 86 77 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 86 98 55 75 105 72 61 84 85 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 249 233 325 104 400 103 682 553 74 78 513 479 70 272 212 255 368 413 384 129 197 394 527 235 228 510 104 328 57 121 403 319 218 204 144 815 124 286 57 177 112 57 72 386 75 196 205 120 580 101 465 92 307 223 542 221 199 498 95 334 93 880 268 156 272 284 499 414 232 106 397 410 389 281 100 240 555 246 245 89 129 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 389 2692 1537 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 138 115 138 161 213 156 80 204 212 170 156 59 133 71 153 80 119 163 116 85 116 118 59 66 117 82 143 161 163 281 174 77 80 115 55 130 103 86 141 91 135 81 95 119 132 112 148 110 84 171 83 106 140 80 99 116 150 70 247 147 174 147 140 96 70 84 112 108 169 92 101 108 94 82 121 124 66 98 108 98 169 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 173 108 269 292 422 124 158 292 161 116 78 144 148 139 312 197 203 193 182 247 84 88 264 173 90 214 199 183 129 208 184 96 205 130 69 179 231 119 182 249 85 163 197 195 110 253 233 138 271 154 101 161 102 143 283 119 157 117 155 76 213 126 109 220 211 231 133 151 132 212 181 101 119 103 121 159 189 191 196 132 79 119 66 175 144 199 191 79 156 180 127 119 97 134 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 921 1290 1469 1818 476 1592 2076 1578 1179 1354 2122 81 132 1773 580 1094 1199 155 96 700 1411 824 1561 223 168 298 1605 1765 100 89 234 311 134 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 104 104 73 91 79 82 115 79 69 65 102 125 64 77 96 78 67 82 59 76 61 68 66 79 83 83 63 106 65 68 54 115 94 69 55 84 82 73 67 116 76 66 96 71 57 69 53 130 71 67 63 66 78 70 59 105 64 68 122 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 718 635 736 617 2824 1352 2037 2284 1020 2390 2810 1055 2450 637 421 2459 609 927 648 849 929 211 257 1031 662 1531 2214 2013 627 2034 1705 2193 547 2918 3456 614 637 2129 1820 898 1297 727 1739 764 1285 399 420 895 1362 654 2577 560 1206 4000 826 4553 1098 1053 2045 792 168 826 2553 422 2527 1963 392 2415 814 2509 3663 986 290 2199 1046 718 846 1944 1571 3269 2499 1430 3343 3800 1983 299 1456 3061 2719 1880 201 1560 1098 2578 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 38934 40823 70090 92493 52870 61279 46898 42898 65732 51184 45019 59821 41401 39377 93740 43171 40049 50583 40531 93069 36371 57744 56538 41433 38727 49455 41983 40558 66359 40809 61792 45443 52450 55900 62402 66019 56768 42036 38276 62391 37243 42867 43650 74026 74710 88876 89695 81498 66669 40206 74079 40528 61207 66961 67770 51540 49229 61791 40252 40911 66322 66884 56312 60722 45824 57832 82094 70413 46248 42527 62210 48734 77827 40567 53820 64509 44179 43105 41896 49278 40843 41656 45744 65526 40983 64969 39297 42351 46690 44865 65981 49220 58653 48189 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 95 144 78 75 87 54 52 57 68 77 54 130 111 55 86 75 95 72 81 71 93 160 90 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 59 98 77 99 100 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 67 56 75 63 58 52 66 54 70 52 77 81 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 376 262 169 404 78 241 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 434 444 848 864 789 592 607 460 690 547 438 835 401 358 883 478 452 571 462 803 522 515 667 434 404 675 464 424 764 526 761 418 517 635 626 741 551 576 402 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1887 1116 1023 1298 965 1780 939 1117 1429 1050 774 1545 1082 1051 1576 1220 1499 781 1399 1197 799 1562 1424 1071 1070 1985 810 1068 1193 1575 1582 1675 1622 1392 1883 1098 1275 942 905 1130 1822 1020 1197 1341 1147 810 1428 1263 1023 1665 1301 2884 5880 1278 1001 1158 1331 874 1350 806 1178 1506 4013 1273 989 1068 868 945 851 1413 968 1654 1045 775 1338 1266 1265 1082 1524 1056 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 203 136 405 363 903 1112 454 216 535 1225 337 868 179 544 250 216 331 216 82 157 582 514 709 272 963 1225 553 1050 93 59 182 145 148 682 711 554 357 282 111 188 518 1328 308 308 64 406 315 291 356 605 101 191 196 294 438 90 332 992 185 164 280 367 1065 186 214 294 237 182 533 331 186 267 383 147 415 653 188 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 67 99 87 72 147 144 284 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 73 4449 3057 1441 1671 1340 698 353 116 94 138 1128 222 161 293 157 1872 4197 6272 123 4020 1492 56 220 862 179 157 576 1540 100 755 97 63 1357 1460 976 1677 974 842 177 139 82 223 276 3530 945 678 1690 659 235 1517 106 1107 609 213 207 370 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 63 840 614 56 64 715 833 64 75 431 126 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 64 62 106 78 149 78 81 248 259 175 276 200 61 136 104 119 89 99 83 92 412 300 69 244 109 84 98 106 112 159 119 89 295 140 406 80 104 124 111 185 67 59 70 74 91 97 123 104 75 72 125 146 113 129 223 98 82 108 69 84 219 327 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 228 508 1003 240 100 125 338 144 71 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 170 1052 1716 1777 1180 710 65 2090 66 2464 1639 1007 1595 1562 134 130 263 2345 59 798 2105 69 1469 295 185 672 1733 74 87 932 160 2321 235 453 288 340 1730 1325 209 424 93 617 404 208 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 188 181 281 239 2770 141 1629 159 131 158 109 114 83 54 123 192 141 106 183 64 156 64 88 210 86 178 142 94 181 155 131 147 123 172 60 69 113 52 210 81 92 128 82 156 144 108 65 115 64 99 68 107 54 93 1334 2034 85 135 71 144 151 66 116 78 1422 173 181 154 181 108 64 59 277 303 112 92 90 153 103 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 428 213 588 753 517 176 388 167 313 186 273 912 639 338 593 143 323 229 305 791 674 165 372 536 461 228 197 206 77 261 223 551 582 631 212 608 810 128 432 636 505 349 749 826 331 698 274 236 425 258 389 656 405 312 485 385 387 263 237 662 261 507 523 184 615 636 528 265 118 351 336 322 879 385 277 129 355 550 214 715 352 183 533 499 378 198 236 262 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 125 202 215 274 327 87 324 171 136 205 178 119 134 144 61 72 170 310 256 179 142 138 79 69 243 450 238 75 389 351 230 112 187 101 153 94 72 133 375 462 265 313 337 138 271 154 214 228 87 264 196 183 271 82 238 92 141 68 185 216 222 99 339 251 196 292 318 62 309 94 144 109 250 121 230 255 135 246 155 71 203 203 258 157 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 89 144 134 103 85 83 122 91 66 73 131 65 109 86 75 118 65 87 93 94 113 125 104 121 58 69 102 160 80 99 99 56 144 72 77 121 158 158 101 128 121 121 101 133 73 94 127 63 82 88 115 66 110 109 60 126 85 96 116 103 71 97 82 135 71 119 102 101 81 56 65 76 68 85 97 93 65 124 60 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 67 84 117 67 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 4479 8761 6637 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 875 591 840 823 315 120 225 115 303 124 139 267 313 200 163 119 290 627 140 327 618 95 496 220 189 271 173 61 221 275 266 178 423 698 422 343 82 182 214 115 198 262 312 89 274 203 171 139 221 102 333 132 74 322 203 161 512 239 201 251 258 263 65 284 446 292 56 107 81 135 548 285 328 570 208 338 144 236 1175 53 1435 278 74 77 122 414 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 357 142 76 140 73 67 103 110 221 450 190 250 80 85 144 78 94 110 115 187 124 129 216 81 102 82 187 146 90 52 56 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 58 360 109 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 92 91 74 94 66 328 63 70 62 63 64 75 99 117 79 79 86 88 75 88 57 93 91 108 122 102 83 78 69 86 61 69 117 65 77 162 131 63 96 74 62 97 79 65 123 106 240 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 84 106 154 63 132 97 104 80 58 75 99 129 89 67 124 115 164 117 77 88 99 64 70 54 60 91 94 64 120 124 82 104 114 77 82 82 154 58 146 97 83 75 66 110 146 157 75 73 77 133 82 70 94 64 91 67 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 202 159 281 442 352 52 279 297 176 225 485 341 343 245 631 142 351 869 709 162 377 279 294 286 461 203 428 314 199 641 190 492 478 291 280 350 263 753 235 432 319 241 201 465 715 272 285 221 191 131 454 415 838 274 491 331 159 411 279 921 492 227 73 158 688 207 886 197 201 249 190 220 141 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 159 113 116 170 104 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 78 67 62 86 60 83 75 58 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 61 61 63 83 77 56 193 78 80 136 97 71 68 203 86 74 69 84 95 64 56 84 67 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 248 166 244 393 465 375 332 196 319 459 426 408 243 603 197 282 803 633 160 366 312 457 303 532 381 403 390 374 572 204 505 424 301 334 369 189 626 281 311 456 381 341 504 591 312 306 270 261 174 377 438 755 393 69 632 343 238 462 233 879 499 323 100 165 712 172 719 197 259 271 300 291 195 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 147 138 119 177 199 279 230 207 289 144 178 258 169 177 195 104 129 100 157 233 179 230 156 68 163 194 104 94 199 186 271 179 124 220 220 134 69 234 118 99 140 168 140 192 410 100 211 288 190 135 181 81 153 115 190 197 156 262 130 176 155 213 155 142 84 199 217 77 182 89 139 191 204 216 144 226 196 85 65 137 228 156 220 117 183 124 148 219 138 192 226 188 270 171 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 105 207 215 373 97 198 91 244 119 76 142 171 60 164 90 101 108 147 169 117 101 286 75 89 74 81 151 75 225 83 112 227 117 116 340 68 82 68 219 69 167 58 187 166 147 116 80 78 81 88 84 149 152 319 138 73 78 110 57 192 86 154 210 166 215 171 113 181 77 149 83 78 71 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 71 74 81 70 122 89 127 84 103 89 99 122 101 59 104 68 75 70 88 66 66 66 145 119 110 110 72 69 59 105 57 67 100 122 72 125 59 66 99 109 74 92 93 82 110 87 92 90 112 67 77 105 91 70 77 114 99 81 71 186 61 111 91 88 96 84 103 63 89 92 116 89 79 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 64 82 51 71 59 62 59 63 52 69 61 53 70 61 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 2117 276 136 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 216 118 98 228 186 59 112 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 267 387 369 376 595 512 444 439 622 445 436 603 342 355 344 244 201 247 294 324 387 518 273 292 388 300 269 240 610 293 727 520 293 510 527 256 191 459 237 312 412 253 333 439 748 244 336 563 308 306 550 238 518 417 384 385 384 521 288 529 255 484 410 238 228 519 556 232 470 238 269 508 485 459 363 442 342 245 190 494 392 333 480 307 388 249 285 440 348 296 378 421 495 436 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 129333 43789 149506 141853 1855 10927 1322 12847 40979 30094 1458 5569 7976 583 4218 3025 5721 66523 36321 21519 18247 713 40013 4847 2496 63405 2568 14689 8970 3382 16676 35217 3080 12721 51249 13515 6015 877 3096 3708 10051 27878 1549 29071 1884 4188 4080 70849 895 30650 4783 12347 6804 1367 994 30098 2243 52038 4065 7803 1200 2095 12432 7902 1232 10657 43770 1366 966 8493 12653 1356 28321 11884 36535 35236 24419 15511 3827 22998 64515 1010 103192 3930 1229 1706 1678 87448 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 6366 1344 13406 9936 2175 4246 1389 4342 3656 1647 2955 16569 8436 2304 11813 5668 15211 1311 1557 6640 6278 347 5328 6697 9995 2650 7132 4866 2271 11492 7497 2416 4301 6082 1995 5265 13823 195 9684 11866 6720 1492 6110 5789 3366 14964 11344 2166 3066 4180 6447 6163 5092 3608 3455 2033 5531 1313 9331 9671 1450 2273 7011 3654 3989 6818 3125 282 985 4399 4132 1335 8736 4692 2981 770 1627 6189 3545 6286 4443 328 9471 8060 378 2653 1875 1433 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 249 226 189 305 158 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 87 55 71 63 59 53 85 88 53 56 57 62 71 66 70 151 77 58 64 58 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 137 71 57 117 103 63 86 75 97 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 52856 44094 97485 123941 68026 62296 37890 55612 77786 61995 45067 69421 26087 26927 119904 58045 39740 67918 46114 115540 47834 60033 81250 52420 38060 68912 52810 55637 80894 58495 72853 45972 70129 70269 65096 75050 66887 57603 51908 86117 40257 56881 61947 90302 82576 89610 101480 97702 92643 50925 84008 39008 61910 71238 79875 36490 57815 69917 49370 46083 79846 81085 34770 77534 59348 69714 98851 79935 46845 50037 69045 50482 81904 42475 61846 69218 46784 58453 47121 59013 45430 26063 52003 77138 52083 78277 49213 45183 68787 58545 67150 55568 75082 60712 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 74 81 236 173 204 138 121 182 163 253 194 66 343 195 108 69 104 226 119 131 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 2118 69 412 632 605 78 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 124 408 184 76 276 141 124 56 266 160 110 87 407 80 202 54 199 111 246 75 115 333 75 91 129 62 146 213 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 321 429 547 384 11110 677 4512 1037 1097 727 624 692 454 231 569 269 526 299 465 571 702 169 248 336 489 1146 353 791 713 486 1209 361 258 705 282 438 698 137 410 534 504 488 382 347 583 729 500 848 248 804 473 584 460 533 332 360 246 309 484 396 3372 8276 584 889 351 436 468 275 389 436 437 3454 693 504 961 220 277 482 476 522 325 202 380 321 161 619 696 403 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 2092 1810 5393 5065 411 6378 218 9675 7727 3927 5861 9166 3898 1403 5189 2089 5312 2323 3373 8864 4807 680 1485 2888 3412 13125 2549 11999 6329 3325 11623 5382 2253 6522 2826 4307 6799 651 3559 4567 6116 4685 3038 5584 6035 7732 2378 7491 1680 6319 4618 7084 3597 5459 2474 4730 2105 3092 3888 2917 272 739 7014 4897 2350 4946 4748 1573 3294 4063 5466 345 6541 4825 6828 1828 4747 6141 3250 9824 1249 1152 3463 2149 816 4006 5451 2887 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 171 69 94 152 224 131 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 89 59 137 222 565 97 509 81 201 93 121 439 183 262 67 102 81 141 213 189 91 198 113 183 62 71 106 74 156 100 178 61 241 313 173 235 159 93 226 162 136 288 67 100 155 108 132 167 173 119 120 117 97 85 132 457 442 627 96 60 148 239 137 79 130 131 345 136 126 154 57 134 61 180 123 209 186 76 96 109 79 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 328 501 289 545 550 965 576 810 1248 676 853 644 589 214 519 461 750 261 1426 789 772 411 587 328 760 1047 662 514 420 777 1551 1077 291 997 473 912 756 285 585 528 664 1295 227 783 999 766 515 744 67 554 502 757 888 796 312 747 611 463 1112 762 429 517 247 1313 417 624 1187 158 479 907 431 322 800 346 1680 435 718 552 742 416 760 268 562 652 387 1017 1129 254 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 113 62 64 119 52 76 66 157 87 68 79 76 68 112 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 70 144 150 69 402 84 187 301 60 171 71 71 91 172 99 216 108 102 185 77 205 133 223 245 82 292 61 100 290 117 249 67 247 111 98 335 96 224 52 87 87 120 150 90 117 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 920 927 1197 1783 5763 629 2943 936 775 697 1316 944 260 660 149 251 855 466 397 296 124 559 244 288 995 166 936 651 164 905 604 89 320 677 246 466 89 411 287 1001 491 189 2014 698 266 739 63 841 432 356 745 1737 66 442 164 1020 134 411 2432 5373 362 406 435 467 166 955 1033 991 3218 277 282 580 1060 423 392 402 383 502 243 1041 270 267 1330 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 87 170 731 58 64 224 144 404 315 116 72 291 80 175 239 446 119 542 106 685 262 135 70 141 103 275 201 147 192 218 61 69 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 96 444 563 297 377 653 65 291 722 882 445 521 486 82 56 475 606 570 298 69 409 422 95 316 410 89 191 132 188 555 370 56 111 293 404 158 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 62 55 114 81 69 529 130 66 74 66 59 57 59 64 91 62 93 68 108 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 83 60 99 85 76 61 104 76 80 104 67 107 73 124 53 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 54 114 660 1014 561 1724 448 315 1743 555 90 166 68 398 67 73 78 94 1984 79 2020 1131 175 1751 71 79 89 88 253 92 126 139 257 88 1508 167 158 1079 557 262 95 94 903 82 73 56 59 125 324 761 99 883 82 1084 123 537 382 92 119 666 105 182 131 142 539 971 114 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 93 177 247 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 445 399 192 317 237 6897 191 8036 1469 2192 25030 32297 913 2177 22943 1842 4345 654 68 145 409 2042 416 303 12428 1930 2097 10180 6000 2671 8905 826 2851 114 484 193 458 2259 13991 16091 1069 59 3578 63 33510 24536 3009 2476 3013 2483 826 72 634 26115 3062 331 139 220 2749 714 78 428 5294 3356 411 535 4034 20197 969 831 89 845 285 2235 246 272 542 575 129 74 3196 371 249 2244 22224 29790 370 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 59 72 66 68 62 66 58 94 76 77 59 87 73 97 65 91 70 64 73 87 67 102 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 1524 284 540 1228 103440 134981 102581 164540 9722 7579 123241 27710 62104 110 6953 1303 3380 56254 25647 156897 82835 35423 156488 12920 316 4184 7316 65743 71437 14629 14509 145232 123963 43084 11850 5067 6135 108002 13395 55 1511 59 39385 9685 59949 20241 16386 109220 3019 11198 70 379 2632 125 11210 1535 2495 7340 103788 165899 103 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 92 109 2160 867 263 143 110 190 111 103 169 84 89 75 150 115 68 66 155 58 55 988 66 110 71 1125 115 156 53 152 104 115 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 70 1794 516 446 404 458 592 461 197 193 212 186 243 162 622 217 263 107 185 524 184 392 465 141 520 2158 181 156 347 104 285 270 195 497 272 658 184 274 860 797 194 136 117 552 1793 114 138 229 112 425 1257 203 331 56 288 1225 1350 215 140 547 395 215 1210 147 1821 421 212 163 66 95 147 666 644 255 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 2943 4380 1886 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 90 4264 6512 1323 2608 6104 446 153 544 224 406 337 108 148 68 130 142 3543 200 6576 7013 358 5750 180 128 161 251 250 198 185 391 401 2646 105 488 4013 2826 614 267 1976 55 94 104 238 3983 244 69 111 6094 589 706 377 330 2416 123 296 635 114 439 74 1598 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 57 163 124 70 117 63 222 136 93 79 87 76 74 132 72 87 71 50 79 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 83 56 58 117 61 72 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 68 64 59 87 59 55 65 51 64 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 82 54 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 79 80 53 1156 126 1056 76 143 127 76 75 68 73 106 85 85 127 92 93 251 74 73 113 118 58 137 140 101 83 73 106 90 74 123 72 304 88 75 68 100 77 118 62 71 93 69 89 104 136 97 78 63 141 100 829 1330 196 266 84 119 243 98 109 105 746 67 355 76 132 90 99 109 339 72 346 144 113 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 73 282 61 109 245 126 80 75 95 70 58 82 139 73 62 70 99 142 113 581 76 60 82 84 413 198 78 107 72 110 151 113 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 378 335 519 642 67 524 87 689 476 463 399 66 780 306 132 577 117 327 296 491 480 408 407 191 322 262 775 152 737 523 224 684 500 236 271 170 385 547 323 367 306 556 689 138 290 711 646 212 558 335 508 277 280 64 451 493 248 446 135 414 242 440 64 416 311 277 420 350 582 485 498 489 324 320 326 301 472 381 351 439 260 424 490 286 488 514 693 372 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 416 293 346 517 236 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 55 79 63 11310 5095 150 175 158 371 72 61 113 60 95 75 224 97 186 127 78 119 87 77 101 108 105 76 148 108 248 65 261 118 98 88 58 248 81 148 57 3291 8714 118 97 67 172 188 100 67 3997 136 68 429 115 78 103 103 93 125 181 309 158 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 70 60 59 72 90 118 71 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 3358 1950 76 68 60 93 62 81 67 71 64 86 90 69 1743 3402 52 2285 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 61 81 93 81 66 74 63 76 59 76 82 95 89 84 59 71 71 99 57 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 1253 3263 1628 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 199 158 162 374 127 331 361 429 336 773 255 129 185 115 142 369 194 184 136 219 121 108 155 409 84 152 110 127 412 248 210 331 190 257 154 255 169 256 324 220 335 177 566 193 68 431 185 226 245 277 191 493 216 146 81 410 147 233 417 160 142 275 224 113 407 434 239 304 207 241 235 811 296 171 245 272 156 120 238 187 93 328 330 642 387 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 87 101 139 175 74 98 118 108 226 202 244 144 145 86 107 114 58 61 68 200 105 79 145 177 71 64 127 100 68 143 168 104 133 152 257 113 212 121 81 272 94 91 192 91 111 94 80 117 164 105 136 174 82 114 89 102 98 86 267 154 377 95 90 59 123 101 205 91 73 58 122 74 127 338 134 81 413 148 167 110 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 67 121 124 169 141 93 109 63 52 60 103 101 284 218 66 144 71 63 79 73 63 84 52 105 70 63 83 71 129 59 91 50 81 72 109 84 86 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 1213 545 116 62 165 60 63 59 67 88 89 66 112 97 812 1052 69 95 108 661 74 159 71 80 94 88 160 81 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 82 117 76 186 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 198 131 320 295 33345 254 21074 170 134 77 91 62 77 62 76 106 124 70 160 109 129 151 55 276 171 87 148 62 66 108 145 137 103 89 187 76 66 178 57 65 101 136 66 113 69 189 94 19895 32591 108 286 91 116 64 20678 144 123 133 162 72 232 245 351 69 64 211 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 49861 44869 90338 106274 112817 69409 53262 92119 89319 63235 52333 93425 38342 36985 114397 58060 46873 69539 47240 103081 51869 65565 78390 51517 44677 70907 51394 54618 95881 59410 94227 58901 67657 79914 66401 77772 68466 60944 56162 85465 52795 54789 63600 87455 91735 91739 96588 113332 92412 48783 83257 39962 61734 70216 84931 50116 60431 84290 56696 46652 77418 85915 49882 77589 59976 102007 161562 69149 53535 56838 70715 51769 94941 57269 72474 71475 73780 58872 49699 69635 55734 37178 55774 77695 59111 74982 49217 57182 64410 61880 80794 67591 100420 61791 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 2121 681 5760 4054 142 581 596 3271 763 758 10621 5483 1077 8468 1200 3042 440 8770 8742 6495 353 2144 6399 5077 2831 1318 1715 434 3087 2314 8195 2542 7787 595 8043 9301 6020 7626 2065 6873 3789 9980 436 9692 3222 2431 2922 3177 1658 8450 2196 323 2970 8993 1863 725 2020 6650 127 8319 407 3511 8148 11420 114 259 3133 898 9910 6645 3040 552 7438 8924 1490 8981 773 115 5652 3872 304 380 317 431 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 8378 23628 15155 16851 490 14138 529 13592 14573 14397 13164 20256 13156 508 12883 7098 13808 22474 20385 23152 18396 23284 6107 10898 7516 13422 6199 13563 13024 11940 12921 18657 1148 10879 22783 8705 13977 23429 12728 12265 14327 21734 1435 20120 13969 21049 10447 14084 840 19392 14212 10870 14880 13350 934 24148 5198 20408 9371 10570 153 570 20514 14675 925 8888 20737 21273 15534 14808 14007 311 24339 8454 15299 21167 23530 11361 18924 23156 3994 25334 10121 8663 25630 13761 13176 14541 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 19501 19349 21741 14502 18160 17324 20939 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 2818 13539 14524 12942 15788 12172 13850 10381 15590 8352 12979 9552 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 56 57 79 70 55 118 81 55 108 170 95 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 643 295 1087 482 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 452 307 466 464 2225 197 902 785 719 870 963 721 342 114 408 120 364 204 561 557 515 424 238 240 239 1765 132 497 278 83 1082 1287 301 282 175 174 498 256 261 257 739 766 248 482 621 530 260 770 303 1149 332 239 647 795 314 508 162 519 77 203 295 1490 738 93 223 350 538 806 639 458 424 680 741 372 432 364 301 420 257 639 88 471 380 154 438 938 1252 396 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 830 154 677 2892 111 1006 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 254 289 777 373 364 1287 2197 10685 7277 4190 6000 400 124 2606 213 407 377 66 90 103 94 489 170 1686 10974 172 753 367 288 1941 352 283 396 211 294 588 1869 2111 835 296 77 6726 4019 351 3380 232 9538 570 250 810 7637 347 104 104 342 237 594 1180 566 81 157 174 476 158 200 2460 995 549 128 106 265 8645 206 71 429 488 140 220 221 550 370 201 5121 6149 395 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 129 144 188 293 766 774 275 271 429 364 185 328 127 240 200 579 434 300 88 222 147 508 141 1002 738 162 858 571 157 119 167 331 95 236 125 378 803 194 683 342 192 358 59 236 179 198 361 613 480 110 216 133 166 336 426 59 222 476 85 352 498 573 273 182 188 154 520 190 271 377 82 80 167 168 130 447 686 230 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 202 352 862 282 2433 349 1965 2435 12445 8435 5452 6821 423 138 2850 195 436 441 69 64 123 611 133 2090 11289 183 835 389 321 2067 331 309 374 243 231 467 76 2242 2587 911 67 281 7994 4263 347 4126 235 10763 797 234 902 8102 434 83 156 334 195 580 1764 3027 64 229 244 530 197 219 2859 1273 620 1263 70 288 10346 213 409 582 103 236 238 595 297 239 5912 6815 435 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 62 101 9593 8333 96 70 93 84 76 79 64 76 167 65 67 144 205 66 63 87 83 107 68 89 83 72 164 63 83 75 76 6666 11402 126 217 84 65 4862 115 79 54 60 112 130 59 75 135 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 211 248 457 294 9670 418 8036 1311 6579 4793 1510 3932 174 82 1577 110 151 196 67 187 214 193 752 6545 558 374 114 1067 311 254 120 87 149 310 168 1058 837 572 145 3139 2112 140 1673 283 5775 234 81 672 3824 263 73 60 192 490 3335 11437 343 347 262 105 420 1375 384 440 5450 122 3946 145 100 331 142 402 362 194 339 3114 3417 289 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 129 69 192 331 411 543 231 695 268 192 4398 4133 359 51 2734 117 260 105 118 119 73 109 189 1725 775 112 820 563 174 731 124 78 148 148 163 415 1843 2200 600 134 145 154 4502 3449 194 1401 205 520 131 437 4134 78 131 126 333 164 319 305 381 191 448 87 117 86 1996 719 529 118 279 148 249 115 178 351 163 155 165 162 3147 4440 256 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 94 136 102 204 98 550 129 185 116 61 78 339 133 156 124 60 59 95 168 65 640 91 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 59567 61173 125044 144888 128858 92647 62725 105350 127969 103613 80687 139417 43295 40456 179664 78430 52717 99934 56052 144111 74661 92364 105284 68515 57919 98373 68302 78663 136080 74899 125836 77691 86332 114631 97768 103457 91765 88128 72792 120036 68777 73646 97653 139402 132505 119606 136013 174030 144350 62464 134526 48201 101454 102535 119975 59078 91047 133659 74170 68858 98747 123212 59780 100944 79846 120037 170835 105361 71394 72750 94071 74591 142406 84610 108283 104911 79032 82669 63237 110035 73328 40690 79177 106388 83693 106068 64666 77438 85151 81365 111986 105752 156309 90195 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 53 171 388 337 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 259 258 434 402 965 397 477 649 527 529 528 258 456 156 242 434 523 347 190 369 180 1028 552 351 520 444 171 256 706 147 235 198 907 441 243 700 485 106 687 61 543 327 175 813 659 358 116 278 93 417 295 378 215 199 464 194 496 851 858 332 188 437 235 329 234 510 480 108 213 331 272 134 490 708 311 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 438 156 253 378 266 81 103 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 92 176 85 613 79 57 126 152 78 206 91 127 88 93 73 106 613 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 96 76 132 83 511 69 67 119 90 463 107 85 91 64 91 123 101 67 478 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 150 98 449 187 119 98 193 150 171 288 207 134 102 151 161 133 94 79 155 111 306 58 233 140 135 227 182 115 124 141 220 196 57 164 165 123 193 57 171 215 190 183 184 214 78 122 133 141 239 66 120 162 129 112 138 60 329 148 245 113 196 291 137 108 133 72 231 241 128 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 1073 2946 2557 1773 404 6641 391 10485 11385 8195 7382 1986 2995 155 1468 1209 1939 3749 8130 1593 1220 1700 940 1075 886 16909 982 10872 7595 2068 11264 8709 527 1045 3777 1047 2773 1505 1443 1199 5874 6794 492 1387 8265 2288 1828 9106 248 9363 5161 913 7046 6522 322 4783 688 4703 1266 2604 54 349 1891 6600 233 1062 6671 3780 3331 6790 5154 72 2102 995 10014 3802 4774 1186 4828 1483 437 2120 1219 1173 3483 5267 8495 5114 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 117 130 864 321 657 103 284 156 94 321 218 104 161 83 94 488 77 54 83 72 95 70 213 102 102 73 545 1040 109 216 79 312 183 488 55 98 403 79 151 178 206 58 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 104 117 61 70 69 54 59 86 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 129 286 127 117 254 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 104 82 249 130 386 445 181 81 100 408 73 173 120 151 89 153 90 150 139 100 96 89 678 435 157 75 103 73 175 66 103 65 88 86 72 68 160 470 141 237 139 83 91 125 137 96 130 110 197 133 466 228 59 70 183 107 135 183 64 125 107 167 117 91 136 145 115 140 138 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 73 54 70 83 101 53 51 75 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 63 102 115 61 125 79 176 141 134 132 65 68 53 126 174 116 265 146 66 128 150 77 66 112 51 65 70 104 156 95 104 114 197 151 76 81 83 109 56 118 59 79 103 109 93 71 60 151 94 137 74 328 102 80 81 160 59 67 109 137 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 1052 2512 948 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 77 231 283 207 184 449 60 120 164 90 235 350 195 251 175 225 81 239 131 58 398 224 178 211 197 297 134 145 254 157 175 187 226 234 66 216 139 157 126 129 99 216 335 204 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 592 666 611 872 618 781 596 478 498 508 318 434 264 254 467 1587 928 721 225 257 588 110 1223 176 866 461 253 980 1506 71 189 212 299 958 274 233 145 799 2049 455 579 378 350 611 126 498 312 232 710 510 75 877 120 626 231 546 563 194 56 345 1107 295 631 692 814 452 303 323 590 1037 258 433 978 249 611 679 389 294 499 866 631 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 1422 2006 900 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 102 180 61 65 135 72 80 77 100 92 86 66 130 94 66 58 99 80 86 67 70 116 78 196 95 94 111 250 83 59 97 96 83 86 84 100 76 75 107 90 96 66 66 54 52 94 75 84 114 91 118 72 73 82 64 100 69 224 76 85 81 85 94 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 86 558 88 2183 61 306 1160 205 233 288 57 124 54 199 85 67 250 69 580 384 295 130 78 62 52 374 298 351 157 107 176 252 106 83 132 499 311 64 157 116 56 1162 2559 335 191 152 313 981 233 117 422 89 170 67 117 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 77 60 73 93 69 77 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 1150 841 317 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 118 177 437 369 750 257 216 470 155 221 147 379 56 75 387 144 70 181 113 365 262 174 159 202 112 344 102 198 435 194 380 121 248 309 244 178 246 302 133 355 77 147 301 337 378 209 322 367 372 208 273 85 174 249 377 174 171 185 226 204 274 278 170 262 239 442 670 295 209 120 254 187 236 116 365 174 252 320 120 266 134 89 140 281 125 168 215 237 278 112 213 372 160 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 12583 18423 23763 23460 9714 3626 9138 4992 5428 3820 5330 3693 2951 309 2456 864 2234 20475 4387 3210 2079 1110 9169 2996 1693 8045 997 6386 2885 1691 5575 3636 791 1985 22404 1684 4750 1105 1587 2390 4876 4286 1015 2855 5181 3491 1476 4687 437 5389 3810 2179 3620 4245 593 2488 1878 23540 1342 3082 3441 10888 2379 2663 574 2133 2954 3197 2308 4565 3179 9378 3035 1527 4715 23883 2306 2481 2968 2714 12164 1296 18565 2501 4056 3737 5489 23061 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 111 112 146 175 1280 113 682 360 309 269 212 265 83 153 113 113 134 138 97 86 97 385 135 65 69 356 187 65 104 120 112 70 133 147 192 130 88 288 245 65 265 258 55 91 173 292 86 201 131 138 1330 105 128 100 155 233 88 146 509 116 104 215 126 80 117 114 126 76 153 155 147 248 384 137 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 215 187 139 278 134 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 88 71 78 83 85 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 57 100 174 176 281 120 451 697 576 415 253 113 195 152 98 618 478 356 155 118 1092 71 469 282 139 454 599 414 73 401 99 129 195 317 674 473 441 240 83 724 600 170 503 241 427 449 80 81 90 154 138 229 418 283 424 583 291 243 257 91 557 389 677 456 466 187 459 102 352 515 154 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 2790 2177 5361 8452 4300 7417 26975 24015 8784 3812 2534 3086 733 2211 4193 25483 19939 14181 2469 3773 1718 27841 829 8266 4516 1361 7320 23719 17961 3781 15978 1115 1687 2495 11619 26735 19236 8131 3631 1244 27912 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1.8000000000 402 4504 0.2941176470 11 17 2181.1900000000 160.2852276648 26 100 86.7692307692 False False 77 100 63 93 115 65 154 110 71 92 103 120 64 101 72 58 56 87 61 59 83 87 88 59 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 85 153 383 54 62 101 71 109 424 778 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 43807 40405 118043 132424 93088 64146 54945 75399 97830 79074 58867 118712 27779 27011 134020 59664 31712 75398 41990 119907 65442 82565 98177 56836 36202 102065 53238 60967 125986 66106 109155 55206 71700 88459 78920 76816 79108 78832 61313 101889 51401 54001 75106 111491 140543 93628 124102 128286 115279 55009 98709 30785 68207 76360 115308 43229 78124 92963 55761 58383 93009 106315 43517 86364 66507 74341 129614 87932 53821 47731 86371 61584 101884 55894 94634 86617 53489 72913 55925 80122 55508 27939 66320 94679 65808 91485 55694 52182 76009 69058 79553 72770 128481 71791 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 90 111 81 151 88 69 67 144 121 96 118 67 63 144 71 79 118 73 73 78 64 58 102 68 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 137 58 68 61 92 64 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 493 453 701 1056 1336 625 406 290 642 880 769 772 97 86 710 616 121 618 170 524 708 1466 1279 972 169 491 408 447 1072 410 1281 469 428 729 2058 425 627 605 611 715 326 368 482 838 1372 501 1004 694 665 413 1109 144 864 539 674 220 864 588 422 1520 463 741 190 362 445 509 1729 1036 518 308 740 1691 408 530 820 636 197 1334 503 918 520 75 1420 735 449 1310 382 182 758 492 275 634 692 660 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 86 133 122 66 136 55 118 142 110 84 79 115 126 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 81 121 52 128 87 119 56 88 55 88 60 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 194 18653 102 21977 20046 17268 21221 18542 5855 16371 2775 10167 14758 10045 6820 2484 8292 22069 3343 20580 19442 5787 21722 13791 10241 9358 6251 8137 13177 11740 16449 9033 19526 18201 5371 21128 16231 9521 11382 8388 21446 9989 2077 5784 5076 113 142 8098 16474 8305 11557 19599 14124 11123 98 12562 8405 18875 10353 11800 4167 9494 73 3143 22114 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 72 679 202 397 285 203 181 2227 910 67 808 65 179 102 368 332 376 220 79 327 110 87 71 384 578 92 188 83 1966 911 280 134 89 118 78 1632 78 72 56 259 624 108 218 81 106 1019 96 96 288 77 90 193 92 97 78 1414 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 82 72 67 58 61 87 86 76 78 144 120 94 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 254 213 177 305 127 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 157 128 138 104 70 96 78 63 67 67 131 91 122 73 55 59 132 92 78 112 73 108 197 77 67 65 67 98 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 102 81 286 266 186 202 251 196 655 363 246 108 223 148 201 353 324 218 150 162 118 195 373 320 130 108 306 305 213 176 113 134 278 169 182 323 350 327 263 354 434 365 274 242 150 274 157 231 422 164 226 123 141 86 262 174 118 243 128 338 171 468 461 272 367 105 269 139 160 233 203 274 137 232 179 139 170 375 580 192 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 99 466 189 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 109 575 78 620 87 104 61 87 68 57 77 109 94 87 106 103 64 79 341 759 50 54 380 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 75 68 96 104 73 66 72 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 300 129 160 347 102 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 66 59 61 60 64 79 71 57 74 52 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 70 111 67 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 134 775 67 67 86 78 76 77 72 72 64 101 58 358 1077 128 497 79 110 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 133 71 73 153 61 81 117 133 80 129 97 66 150 129 85 85 151 53 135 79 71 78 85 114 59 91 105 155 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 64 87 127 97 144 143 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 80 58 156 142 70 67 81 64 77 104 98 78 94 57 65 55 62 113 66 87 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 98 114 186 124 65 75 59 203 70 126 69 62 81 118 55 130 88 111 60 158 62 69 150 81 77 74 60 66 78 61 64 121 70 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 77 113 95 81 82 62 87 55 83 67 66 110 69 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 247 144 196 62 138 70 82 67 53 202 136 64 161 133 73 106 66 213 68 244 136 230 114 182 71 125 98 137 222 215 146 132 221 121 177 145 211 115 101 69 96 234 62 84 86 126 113 124 116 57 73 86 166 70 84 86 127 165 165 62 182 103 63 62 117 69 59 80 76 127 90 75 198 87 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 5474 10496 14554 12820 1917 15468 1289 14054 15766 14446 15179 14468 8123 1711 12069 3083 11372 14329 13065 11183 6357 10972 8538 4690 6447 10704 3550 10813 15613 6621 13697 10456 4567 7887 14297 6255 12515 11160 5934 10507 14656 9121 6256 7327 15774 13875 5750 16012 2715 15689 14193 11001 13608 15439 4043 13764 5187 15960 4995 8045 1264 2711 9309 14064 3455 9241 10695 14052 13920 16194 14935 946 11360 5941 15815 12911 10902 10227 12279 9832 4537 14345 11633 6713 14966 14634 14749 14227 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 332 124 308 185 89 320 173 135 115 265 333 73 345 222 81 130 271 108 196 109 250 139 90 155 277 115 55 85 293 113 75 69 77 137 257 69 159 255 65 85 62 87 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 112 69 237 274 188 112 219 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 60 192 90 68 228 191 108 82 305 121 85 55 178 205 84 97 184 98 95 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 51 82 79 60 599 59 66 65 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 66 74 118 75 79 60 53 61 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 84 117 55 92 72 97 76 97 141 59 66 78 101 68 76 84 60 68 115 93 145 67 56 107 115 78 78 67 134 89 71 115 79 60 69 122 61 122 100 75 138 81 76 92 53 114 92 86 92 88 99 89 66 126 86 76 143 77 77 106 94 133 83 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 563 384 299 1301 495 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 1333 81 843 120 154 124 53 107 55 58 217 143 84 131 62 69 80 65 84 138 137 68 60 875 2331 57 61 66 118 753 163 56 91 59 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 196 78 72 89 195 203 86 72 60 78 106 133 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 78 322 112 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 62 427 222 571 248 143 159 57 81 450 334 54 107 262 259 118 128 344 85 488 218 497 88 116 349 110 142 102 215 434 207 318 275 456 254 232 253 365 222 101 77 162 429 99 113 249 215 210 195 88 68 209 558 224 60 115 68 335 94 328 133 116 261 78 140 71 68 105 180 146 114 159 173 118 107 434 125 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 15468 9269 51254 45487 45613 15809 30485 24420 41685 22450 25109 53666 15625 14247 48836 23250 11778 32004 15196 47951 27369 29283 40728 13983 12913 47661 18839 16975 55073 27717 50659 24219 25852 42188 25306 34703 26717 32957 21114 49902 25997 17936 33727 44408 59284 41024 41779 48015 50008 23679 29614 13605 21117 27553 47921 19860 24687 35055 26447 24847 35190 37778 18089 27403 20510 24804 53621 32075 16941 19739 26206 22783 49795 20978 41498 34564 20957 30440 20229 30736 20616 12787 28284 33199 22402 36129 14339 27638 28497 28723 32288 24240 53554 30680 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 98 67 87 117 133 62 94 125 71 117 136 60 67 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 908 921 3847 1244 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 272 133 159 653 229 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 93 80 74 66 73 88 85 69 89 83 70 52 67 59 58 66 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 89 71 97 97 96 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 193 150 192 97 151 118 68 98 184 72 76 152 82 68 120 79 147 117 77 160 211 82 56 193 131 225 82 94 168 107 126 144 90 179 103 86 149 137 236 169 131 152 177 101 126 69 89 114 196 117 93 111 90 197 133 136 78 97 86 73 109 71 111 76 192 79 191 148 137 87 110 94 73 109 113 131 98 96 137 109 167 188 123 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 59 120 129 129 55 59 54 62 86 93 68 97 101 83 81 98 80 78 91 80 120 64 86 134 79 77 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 91 269 119 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 6473 2003 36340 15389 28434 2941 21060 4981 22195 5415 9337 35235 10113 7201 19272 10176 4022 17525 6029 14576 18073 11408 22190 2907 3224 29771 10400 4014 36171 13079 34222 12855 9248 23230 5274 13353 10741 16233 9896 30579 14435 5261 21456 13863 34546 18042 13715 14886 28631 14852 8050 6401 5011 8904 30845 7512 7334 18722 15099 14147 12272 10089 6307 7310 5706 4941 24813 10134 3781 5770 7440 6834 20520 11535 27317 21179 10117 18639 11128 10623 8966 8420 15368 11429 8547 24424 3038 14024 11454 11909 9739 7648 32960 17663 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 168 114 775 200 116 67 448 113 146 189 101 171 85 249 267 121 366 62 356 166 293 1383 113 149 216 58 442 153 57 70 197 154 149 310 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 3490 797 42272 6648 37636 1129 24773 2055 14849 2067 4941 37191 8267 5398 8210 5633 1996 13929 3354 6082 14768 4462 15645 1148 1344 19669 7508 1691 33840 6286 41678 10916 3983 14212 2238 6311 4871 6872 5003 23252 8698 2522 18152 5757 18429 9121 5931 5105 15284 11209 3490 4320 2147 4346 21629 4151 2786 11705 8368 9086 5149 3605 3223 3321 2203 1791 17488 4848 1488 2885 2955 2871 10844 8589 19857 18984 7018 13032 7997 4750 4452 6703 9792 5853 4110 25129 1260 8802 5847 4420 4188 3399 18488 13703 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 108 119 110 192 78 86 95 105 102 134 117 102 76 103 480 136 207 148 122 138 91 92 105 95 110 102 64 104 123 118 108 67 73 88 121 95 201 87 200 87 100 91 115 118 178 367 182 98 140 84 87 83 83 85 132 147 87 93 98 137 134 105 108 121 82 199 567 75 97 94 87 85 216 114 86 141 191 79 75 64 88 106 79 219 96 121 331 217 118 198 120 90 169 92 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 15212 18635 20164 20230 13572 18160 16404 10933 20381 16504 15125 23948 12229 15569 24644 15155 15653 16435 16124 22649 16116 18501 19580 13758 16559 19468 15106 14592 23118 16000 20850 16858 16054 18255 19013 18142 18424 17694 15536 20024 16586 16973 17798 22109 25152 17078 21523 25213 19804 16782 20599 15198 17737 17032 21025 17121 16734 21528 15444 17978 18005 19518 14921 17105 13479 11821 12906 17679 20510 13446 16654 18637 16906 15527 18899 19640 11830 16084 13461 20922 15450 15366 19288 17012 16130 20140 12427 15121 17015 17083 21421 17369 22035 18637 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 87 130 68 112 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 194 229 347 286 227 340 310 257 981 319 261 248 378 81 226 236 160 318 236 272 224 204 236 252 214 199 341 196 386 276 301 215 264 259 165 217 269 201 194 224 307 339 323 285 357 309 203 285 199 263 220 307 297 229 281 205 199 275 314 222 260 226 56 293 234 211 244 223 320 192 287 486 70 255 174 117 155 193 515 220 185 290 204 206 212 210 362 229 341 471 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 114 136 164 166 83 155 137 176 171 124 156 140 127 232 147 158 145 141 180 134 177 177 165 157 169 146 108 180 138 149 128 182 146 151 155 171 135 146 186 163 144 130 175 167 194 170 152 167 139 115 152 134 175 193 161 113 174 151 145 206 155 134 180 160 105 192 156 178 160 129 151 119 179 171 77 154 134 195 104 109 125 137 118 145 137 126 176 129 172 159 189 150 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 282 177 175 1463 454 244 1038 378 235 230 450 178 218 250 81 114 211 238 427 215 99 346 80 72 71 497 469 255 116 480 472 160 144 192 61 151 401 99 79 265 625 234 228 761 175 80 514 92 275 209 150 260 86 405 53 378 164 475 246 140 961 2103 183 206 405 683 278 367 237 1382 85 107 254 262 192 374 84 183 343 111 529 383 644 325 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 76 173 91 62 65 55 81 77 177 67 78 90 89 82 64 77 75 161 71 62 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 282 199 304 299 168 159 130 176 258 276 236 213 79 78 310 225 163 240 117 223 139 197 241 231 203 235 143 209 313 178 157 80 191 308 234 182 271 170 183 259 144 210 210 231 248 190 198 235 299 175 180 126 224 135 217 97 265 282 194 184 177 262 98 215 209 105 162 171 137 182 196 147 280 165 227 231 154 233 170 190 170 109 97 166 198 248 162 207 218 195 332 299 229 191 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 66 423 601 62 55 63 57 70 68 55 84 63 64 108 78 862 77 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 94 101 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 19934 35926 26502 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 70 62 74 95 82 81 52 74 60 72 103 65 57 97 90 66 103 64 64 55 106 91 54 90 82 55 64 69 111 76 60 64 74 68 73 74 62 69 80 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 511 84 682 67 206 108 113 91 105 91 157 81 73 107 101 120 449 69 89 84 71 172 80 65 81 59 77 52 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 144 130 71 149 819 362 803 397 535 450 227 226 64 112 86 92 123 61 64 106 471 412 295 116 334 366 67 75 101 102 78 168 108 193 74 207 75 172 309 584 196 115 185 261 70 120 83 549 466 64 307 99 114 139 75 209 160 165 368 165 114 390 132 224 159 151 83 61 61 113 50 99 168 159 204 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 227 217 328 326 5700 479 616 3049 935 1049 470 504 708 179 918 587 155 539 133 446 159 314 323 303 507 884 531 955 555 863 498 461 628 396 82 506 511 721 572 117 261 650 546 381 339 348 690 355 276 810 108 651 968 525 797 483 540 408 307 308 193 511 135 798 2984 6874 745 402 1105 696 254 125 329 556 794 3154 420 422 864 198 288 522 710 484 242 449 375 616 727 111 364 377 519 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 168 203 189 167 152 187 268 149 78 165 76 127 137 198 127 156 151 123 124 158 187 193 182 167 141 179 149 204 161 159 216 186 165 206 171 125 100 189 186 195 159 181 157 137 76 219 154 141 157 209 106 121 145 126 169 281 205 185 151 112 122 137 197 185 205 148 180 138 206 133 94 213 183 184 133 177 154 191 154 99 112 207 275 177 252 163 82 215 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 3112 2954 9022 7757 8231 4482 10120 5388 3193 2794 1761 4525 9751 9330 5781 4973 11061 5255 8521 8138 4718 4805 8006 4375 3866 8913 9794 5969 1665 8454 6041 5210 12475 1498 971 8507 8542 5009 9387 8804 4160 4837 4981 3891 4506 11529 8542 4432 7173 6266 3086 6733 1034 5509 9849 7756 3330 3331 6222 3134 11621 3660 8572 14928 10665 5804 11408 6092 7462 12756 5704 3546 4395 2345 5029 6265 7546 2592 5220 4443 2834 8107 4459 5911 5408 6844 8733 3524 5550 9977 5935 1712 2198 3589 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 1600 91 546 58 142 81 105 96 71 95 60 86 73 595 1630 108 762 63 111 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 58 65 85 55 57 80 53 57 59 72 63 64 53 139 79 54 66 55 56 58 56 83 91 59 80 80 63 58 143 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 153 137 171 710 1516 90 273 80 1130 242 327 194 524 246 360 392 459 725 100 1279 1802 903 234 1079 78 366 88 220 65 70 377 237 85 717 316 998 1264 175 382 781 410 1378 285 561 244 67 907 605 402 683 235 296 335 153 147 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 62 77 59 106 73 87 57 64 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 4856 3797 7071 1998 7483 2102 11961 8330 573 645 1190 1251 9313 9000 1172 4857 3850 4673 6769 3891 7200 692 2661 4274 7077 9547 4261 4703 704 9252 491 2220 6721 1203 1958 7236 5808 3725 3299 2945 14660 2845 5312 1263 557 3290 2335 731 1232 6871 1087 4115 923 3807 2909 9318 1787 521 8522 724 5237 4193 8571 4564 3713 9675 1989 5844 1226 16727 4846 878 2818 5967 5077 609 7862 8145 3804 1522 6752 7452 1180 6961 5033 2399 4173 9966 4310 4312 620 1761 575 2361 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 67 78 118 221 245 102 59 144 60 92 63 110 100 79 190 178 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 58 205 1413 779 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 1325 1171 776 2100 3319 4975 617 605 920 889 979 2335 2059 1610 932 715 1504 779 987 910 990 5046 3467 1432 4634 1405 1837 497 923 356 945 820 2670 1438 2416 789 58 1379 733 1951 582 1738 439 1281 92 1614 1137 636 997 1451 889 905 3458 2168 332 1346 3715 2087 1995 864 308 508 1428 869 371 996 1009 919 2421 890 518 2638 59 71 2483 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 265 441 846 772 12480 842 67 7209 1093 826 698 2201 86 1395 456 763 128 572 620 886 612 390 363 414 291 439 1065 134 1215 956 303 1108 1767 167 655 517 341 660 741 596 553 977 950 362 475 2254 1111 231 890 118 726 755 758 122 639 2481 117 1065 238 494 65 256 304 4669 11429 471 864 169 478 2036 566 875 747 833 5714 550 288 723 458 1222 418 652 525 249 508 445 260 814 1939 2069 515 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 1239 803 1999 2111 1103 696 1143 911 1049 925 621 1028 1039 919 1895 1297 1429 1399 1037 1514 740 833 1774 1302 735 1540 1429 1289 1032 1233 1010 691 1376 904 555 1474 1750 921 1411 1916 686 1301 1321 1284 942 1779 1530 883 1931 1118 764 1135 693 1049 1991 848 1109 964 1188 584 1681 911 835 1673 1476 784 1147 1268 897 1508 1267 643 930 686 986 1236 892 1385 1340 907 690 925 612 1232 995 1716 1294 676 1436 1416 997 817 946 866 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 324 919 991 1036 169 5314 273 102 6885 5902 7216 11240 243 245 4248 1238 327 2632 487 2075 1110 6303 2170 1397 1093 331 827 1246 9081 496 8017 5883 1158 6897 8440 442 2366 1081 1522 1983 1498 1853 1807 3938 6596 1570 2181 9209 2959 891 6335 438 5285 2632 2174 198 2625 11627 437 5430 502 969 224 1109 1538 217 263 1474 4788 1106 1487 7785 1811 3428 3124 3348 139 2607 1248 6706 943 212 6775 1765 2450 2302 216 1755 513 590 1782 7934 8884 1329 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 152 213 286 290 190 189 213 164 238 224 205 290 156 179 255 148 151 196 137 258 179 252 231 157 166 223 103 149 276 161 265 165 223 214 156 187 234 156 153 239 141 166 171 221 315 252 233 240 268 165 203 174 164 120 232 148 217 255 147 198 237 208 143 240 199 136 189 181 224 133 155 187 252 151 200 244 189 97 120 182 160 146 176 157 192 273 165 135 160 174 282 246 219 179 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 92 115 118 153 58 217 114 56 112 107 81 74 165 88 92 113 141 214 83 116 101 86 115 201 86 83 96 139 117 140 157 102 65 152 123 105 64 54 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 406 64 143 78 1052 166 670 311 110 189 82 688 169 214 225 149 377 333 295 445 122 322 464 616 422 78 816 290 112 344 525 165 253 483 132 70 613 268 156 73 596 474 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 1468 2690 4634 6076 3396 3660 2654 2781 3997 2722 2908 3534 2436 2645 4896 1625 2522 2105 1629 4965 2344 3643 3736 2511 2575 2706 1508 2354 4363 1782 3744 2911 3025 3206 3791 3612 3433 2256 1320 4204 2476 1824 2370 3348 5052 4475 4806 4615 4391 2237 3434 2432 3676 3728 4242 3161 2297 3911 1743 2798 3254 4038 3282 3711 1968 3634 5055 4036 2878 1743 3324 3213 4000 2603 3176 4023 2890 2398 2255 2106 2663 2388 3011 3804 1403 4239 2417 2687 2158 1859 4375 3275 3585 3056 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 415 382 735 637 499 388 493 371 567 524 421 595 405 394 725 470 449 560 429 646 365 478 588 462 362 551 428 440 630 497 626 421 517 544 338 525 530 402 460 698 350 435 501 632 616 698 595 546 698 401 469 432 428 487 696 368 524 542 469 421 545 497 363 610 503 420 588 516 438 485 510 412 481 371 567 553 374 425 397 495 335 381 431 505 427 604 385 386 510 521 588 454 534 424 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 305 285 568 563 280 282 368 200 458 357 290 440 321 321 453 370 246 418 323 512 359 317 456 366 280 455 329 357 463 383 410 328 472 389 266 373 454 228 360 516 276 341 392 479 483 460 418 334 536 313 319 273 328 334 507 289 421 394 372 295 400 218 329 440 417 274 476 404 318 403 383 321 418 268 389 394 129 396 341 359 256 346 224 404 358 472 326 280 381 411 454 330 455 302 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 173 58 304 304 78 83 123 77 95 116 77 121 107 108 266 139 161 143 115 159 90 85 218 118 73 184 182 174 130 151 110 84 185 97 184 143 227 125 203 263 60 172 152 140 94 202 200 260 118 92 144 86 105 266 107 136 121 112 88 173 80 128 195 183 83 59 109 101 186 137 84 89 67 112 124 70 180 166 82 69 108 188 128 119 251 142 162 158 176 108 85 81 89 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 121 79 152 145 95 90 176 192 77 220 71 73 125 108 122 57 68 65 92 157 197 135 67 147 185 108 115 89 64 102 69 112 99 198 69 102 82 97 292 175 201 141 199 132 68 91 53 137 241 140 67 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 222 226 384 377 362 317 317 218 289 275 239 393 209 193 415 251 244 260 238 352 278 249 281 204 228 330 232 220 339 296 369 200 270 310 322 350 245 266 219 379 286 225 291 369 340 425 441 390 307 270 418 198 325 362 392 351 282 261 266 261 354 365 279 292 268 302 433 367 184 238 401 215 385 271 346 306 248 300 217 294 219 212 280 394 209 317 198 283 296 267 232 268 333 296 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 390 360 547 585 441 313 417 296 458 391 330 523 341 345 591 403 396 431 338 579 339 422 494 347 365 498 346 357 527 376 511 321 465 393 356 482 493 377 352 532 366 383 415 481 574 541 615 515 540 353 453 321 377 405 575 380 449 465 384 354 524 496 359 552 442 353 504 456 357 361 437 374 487 318 464 477 370 350 306 401 338 364 386 450 397 461 316 385 470 380 454 424 468 407 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 68 105 1034 90 72 52 86 53 78 56 64 58 91 58 51 58 112 65 711 60 490 73 62 90 64 60 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 201 801 374 1658 222 202 2070 139 334 472 231 190 1622 95 820 139 375 60 475 399 464 926 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 2002 586 503 3396 5602 1916 2214 2957 1078 131 1000 75 858 1698 3270 862 259 1032 98 144 207 3434 6632 4127 598 4858 2761 142 289 1075 892 776 394 476 1830 4582 253 491 3008 661 413 2543 1542 1317 319 1865 2338 2479 321 2727 94 660 1142 3299 250 2031 2026 1515 2095 2486 297 130 1903 1528 3209 382 1162 1266 1057 330 1960 2038 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 489 815 348 297 3171 251 1250 163 1270 103 308 368 619 215 1507 1419 1308 952 899 965 1041 557 191 741 282 187 337 425 1665 1494 3378 104 1170 206 1055 621 1271 918 353 1132 1202 529 1011 871 398 1032 73 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 47094 43267 84726 76890 235564 39095 53074 123028 66203 52551 39915 65831 40352 39296 79894 51026 44127 58651 44447 74215 41835 49742 62589 47791 36307 64618 49928 47284 68188 52714 69908 41663 60310 55358 38562 64097 63769 48165 47448 81377 37412 46838 54618 68472 68377 69948 69720 62033 77199 49993 58566 43112 43478 53331 77562 42588 54718 57398 50409 38421 61616 55641 42533 69665 54634 126759 270682 56416 47630 53019 57855 39858 59152 38550 55619 65835 176449 56467 46572 49767 41284 40275 41816 60982 46234 70305 45606 37632 57285 56003 57162 49564 66503 49541 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 84 102 88 124 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 57 67 79 337 478 71 50 246 66 550 56 63 283 408 246 815 66 781 57 66 1529 63 71 201 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 339 257 122 155 62 100 136 327 508 381 153 162 103 113 172 137 77 80 291 75 146 111 85 64 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 77 116 72 702 458 69 111 71 57 69 75 76 81 86 69 61 73 59 76 65 80 554 593 76 60 94 383 65 58 67 155 84 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 82 61 115 55 88 64 95 84 74 118 62 74 58 59 187 114 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 80 123 184 125 222 299 111 427 448 373 465 383 120 241 164 80 237 198 145 75 113 119 751 98 485 506 104 428 1003 178 124 186 143 168 268 266 66 151 521 270 89 683 240 187 224 199 371 121 90 117 104 105 84 147 119 255 133 357 112 177 225 286 137 177 105 389 73 196 167 109 176 81 129 79 83 336 571 130 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 203 80 94 1015 838 1769 2220 1453 755 268 68 2119 306 2744 1684 940 56 1783 1593 188 82 110 70 491 349 2225 311 829 58 2310 292 1466 311 60 215 778 131 1839 115 786 927 687 81 2319 718 389 335 444 1987 1579 78 197 1476 74 164 676 376 209 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 1229 1550 1635 1573 105072 6734 71 60247 5324 6342 7957 4293 52 2246 1624 1548 2254 1193 1991 2301 7610 2074 1556 2084 1405 884 1491 8599 1033 7868 6972 1165 7679 6832 1186 1544 1597 1450 1857 1876 1628 1692 2589 7385 1010 1489 4712 2817 961 6737 894 6795 1929 1633 2008 4190 1131 4890 977 2840 1403 1132 45282 75625 1682 6723 978 1476 7909 2026 4523 2064 2751 55305 1964 1412 7778 1737 118 8179 1481 2606 1967 1155 3194 1422 1316 2879 4149 5628 2086 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 543 283 758 978 599 206 509 265 395 255 397 1167 803 408 780 207 450 305 454 1035 848 222 501 674 590 297 233 271 99 374 281 702 692 830 263 841 986 185 532 764 617 444 895 1044 420 835 344 279 566 330 492 862 541 399 640 503 487 309 327 955 311 637 626 206 805 813 677 357 168 469 440 426 1106 477 384 196 457 683 301 987 477 232 702 652 454 262 300 369 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 93 61 101 137 74 152 70 74 62 69 135 91 70 63 61 56 109 191 81 157 119 114 65 161 194 108 116 137 84 61 79 91 89 56 61 93 77 86 71 133 99 94 132 101 97 62 81 89 94 113 65 77 100 60 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 56 120 106 137 121 75 92 84 58 88 117 115 127 63 69 93 55 77 63 82 55 69 57 67 91 70 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 167 205 362 260 212 228 287 307 174 365 144 107 324 202 242 243 131 286 232 290 198 275 480 355 210 280 445 276 319 171 296 373 224 274 334 309 208 379 551 258 317 271 461 333 309 288 433 238 251 197 224 234 406 145 285 292 378 263 226 257 109 324 275 266 213 558 237 210 359 178 342 212 316 200 230 146 102 190 246 237 259 209 631 310 284 637 282 440 207 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 1446 3513 2960 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 212 153 181 205 1184 890 107 375 224 361 407 97 101 67 85 80 270 355 98 143 162 144 112 138 677 123 600 1260 75 366 700 80 113 192 93 83 263 128 135 85 460 75 109 325 82 221 369 177 171 106 94 182 105 347 78 133 73 79 124 1565 79 497 84 107 351 274 597 174 119 91 140 128 223 268 443 84 466 84 256 255 324 97 164 176 331 136 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 66 100 314 568 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 146 207 203 223 151 202 184 219 246 268 156 224 128 140 256 194 167 148 175 237 172 255 208 180 187 240 236 186 285 225 214 230 193 242 114 155 196 222 155 224 185 159 173 180 327 175 233 188 222 167 170 98 156 129 265 135 211 208 172 191 203 190 88 260 206 137 89 110 182 193 167 224 134 131 172 195 58 166 102 239 197 131 144 127 219 167 199 158 214 218 269 210 241 152 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 96 146 153 896 59 263 84 150 59 159 61 230 172 86 62 372 396 89 190 59 274 489 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 158 358 82 188 130 174 261 90 68 77 66 112 314 72 220 349 166 189 86 78 98 122 59 170 67 237 183 80 120 107 81 94 269 138 95 104 307 79 83 119 123 183 90 82 128 61 55 137 153 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 152 104 189 307 233 194 215 133 178 398 270 285 177 458 97 228 679 559 108 276 183 234 230 342 139 299 213 141 470 136 337 371 230 186 197 172 532 144 336 270 198 149 339 547 173 207 172 174 76 351 310 594 188 362 233 110 329 211 699 362 156 105 489 171 674 157 170 180 141 167 115 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 176 96 74 61 84 81 61 60 55 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 559 802 873 716 974 886 1106 714 1187 932 905 1216 960 920 844 512 537 615 676 701 763 1039 523 448 844 759 556 559 1218 683 1379 954 676 1144 902 729 530 966 433 733 820 546 676 908 1478 689 701 1151 714 694 966 605 929 835 727 1008 823 1008 669 867 666 899 992 625 519 713 979 526 1001 722 596 1014 1010 923 762 952 689 457 399 1079 815 892 970 655 785 518 562 915 709 678 994 876 1119 952 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 59 136 98 75 61 127 138 92 68 138 284 218 117 113 60 96 113 55 88 102 199 197 144 90 80 140 153 94 63 109 144 62 61 123 277 123 233 71 57 137 398 177 60 250 237 66 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 332 467 321 241 101 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 1587 2211 2146 1976 2426 2886 2962 2185 3599 2439 2457 3662 2512 2390 2373 1506 1315 1608 1846 2285 2189 3058 1748 1478 2198 2100 1663 1493 3385 2026 4069 2666 1871 3172 2740 1750 1439 2688 1445 1846 2163 1511 1933 2472 4415 1652 2249 3211 2054 1999 2740 1417 2655 2322 2201 2599 2239 2898 1748 2783 1774 2586 2584 1695 1384 1943 2546 1537 2785 1610 1852 2575 2604 2571 2205 2658 1758 1535 1322 2749 2302 2355 2788 1868 2128 1673 1670 2400 1841 1971 2581 2535 3053 2565 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 455 276 816 828 6934 593 3600 854 1704 1356 591 1098 648 173 831 263 429 279 180 543 464 172 318 619 670 1934 269 706 739 354 806 256 337 932 344 838 901 92 722 695 600 204 367 257 522 1014 380 1216 226 1673 547 1000 499 555 345 205 386 219 286 652 2984 5477 429 735 386 898 186 185 295 479 558 3148 588 839 1826 235 176 811 561 503 393 180 534 666 109 426 444 294 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 1160 1538 1718 1581 1981 1864 1938 1637 2398 1979 1751 2474 1711 1585 1750 1178 883 1376 1362 1617 1610 2065 1308 1167 1463 1491 1226 1132 2560 1465 2930 2067 1303 2252 1892 1289 1167 1813 1062 1576 1523 1116 1377 1835 2859 1196 1655 2250 1596 1427 2001 1081 2077 1778 1710 1820 1576 1950 1251 1860 1272 1807 1834 1178 1035 1475 1930 1180 1983 1180 1428 1964 1903 1671 1671 2040 1322 1223 1011 2097 1635 1569 1963 1431 1592 1246 1124 1607 1372 1343 1849 1778 2192 1810 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 499 413 420 323 377 474 461 340 566 411 406 570 409 367 387 268 199 291 334 361 383 544 312 287 396 331 254 301 588 326 742 518 326 547 486 298 286 431 271 318 370 248 271 441 694 280 377 584 310 330 495 211 458 424 340 399 375 512 279 512 249 463 449 299 236 271 369 258 452 284 316 528 483 431 396 420 262 280 220 501 394 340 521 305 377 321 275 446 308 330 442 432 526 470 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 2541 286 139 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 716 858 1053 997 1074 1089 653 879 1485 1156 1040 1536 332 355 1144 783 611 818 814 983 945 1230 885 719 781 937 749 654 1490 912 1604 1062 777 1438 998 845 766 1060 610 1047 793 708 831 1175 1606 842 1071 1363 1020 740 1312 621 1178 987 1077 397 1016 1222 785 954 832 1104 254 783 706 823 1181 748 977 675 792 987 1187 1070 1058 1201 732 748 655 1264 947 318 1152 827 848 843 707 941 847 816 1128 1007 1249 1073 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 2521 3790 3410 3063 5553 5143 4193 4463 6307 4044 4271 6307 3511 3462 3287 2315 1645 2437 2778 2857 3768 5310 2240 2303 3599 2762 2397 2245 5825 2911 7620 5082 2429 5489 5012 2197 1945 4583 1834 2811 3546 2160 2707 3631 7461 2116 3000 5360 2783 2892 4947 1892 5007 3734 3013 3907 3230 4681 2371 4955 2226 4278 3867 2132 2014 4575 5916 2102 4957 2138 2477 5077 4582 4780 3360 4228 3489 2350 1886 4939 3788 3415 5234 2677 3279 2271 2473 4434 2665 2587 4437 3873 4940 4595 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 7791 2367 8319 8430 935 729 533 956 2283 1827 400 452 538 476 338 578 4036 2223 1361 1158 2387 336 296 3440 341 970 624 388 1195 1936 198 874 3023 934 415 314 340 755 1745 106 1672 271 350 491 4261 1868 454 828 519 506 1837 181 3017 282 551 1322 343 731 492 917 2706 88 384 577 796 243 1710 847 2072 2162 1592 1019 426 1429 3809 65 5887 286 94 491 446 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 1567 329 3302 2373 525 1012 294 1100 931 384 787 4078 2182 579 2880 1392 3790 327 396 1636 1552 95 1320 1745 2529 662 1735 1189 540 2805 1888 586 1121 1564 481 1309 3377 73 2465 2964 1645 390 1470 1432 800 3799 2739 522 769 938 1464 1511 1309 898 825 527 1322 337 2300 2370 344 563 1717 870 985 1666 739 58 238 1095 1043 352 2107 1142 721 209 380 1535 895 1538 1103 93 2318 2004 118 656 480 329 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 116 72 66 60 65 86 66 63 60 81 105 61 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 89 117 128 57 131 75 115 74 56 79 52 78 69 73 104 86 54 65 69 95 93 84 75 89 73 99 66 104 58 65 55 99 65 84 98 74 65 57 98 76 103 78 76 77 81 85 96 73 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 3477 2843 6695 7949 4641 3071 2508 3761 4226 4039 2581 3073 1775 1805 7834 3823 2616 4509 3101 7299 3276 3951 5425 3523 2584 4547 3474 3688 4962 3884 4138 2622 4721 3789 4165 4792 4556 3816 3516 5702 2734 3854 4125 5796 5640 5694 6551 5694 5999 3357 4355 2579 3463 4504 5345 2268 3894 4582 3283 3102 5013 5147 2288 5344 3989 4327 6321 5064 2233 3356 4421 3419 5167 2104 4159 4696 3159 3883 3136 3405 3040 1711 3360 4811 3377 5328 3189 3074 4665 3834 4535 3377 4216 4181 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 171 876 99 223 252 145 129 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 119 148 110 252 134 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 205 104 280 285 257 92 302 192 459 525 57 61 205 194 151 160 122 161 197 77 181 182 67 165 181 162 437 166 287 358 153 460 61 146 214 103 234 475 74 187 183 127 140 203 172 356 242 198 655 136 428 186 223 72 166 151 154 81 179 114 117 202 98 172 487 214 226 85 377 160 143 64 188 234 536 112 80 81 222 169 157 172 103 237 180 82 402 391 123 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 377 660 619 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 341 434 554 453 132 282 63 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 5576 5241 7414 4043 173126 7711 82973 12640 3465 2780 5590 9750 1971 530 1920 679 6738 1320 471 2520 996 2414 3258 5025 1048 3892 637 9248 1329 4010 3716 3065 1165 1233 7763 3849 2227 1313 2698 5279 2746 1304 5127 2715 6007 1685 9014 3446 3371 4609 7440 3655 7571 6213 1187 1004 1015 1523 555 4944 50742 126085 875 3336 5213 4246 1181 4147 1527 3919 8599 64597 2236 475 1452 2039 522 1591 2921 608 4513 2465 2137 4428 2207 1272 3156 6566 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 355 291 895 907 1128 1712 1528 697 1095 1618 764 313 986 461 889 470 718 1757 1013 268 275 429 690 2745 529 2177 1248 572 2286 1009 440 1308 454 751 1315 127 656 850 1154 948 509 1053 1082 1526 383 1464 318 1117 737 1369 595 934 496 965 412 609 757 512 1466 880 419 914 968 248 633 753 879 1261 1037 1335 371 1022 1242 623 2062 210 216 685 379 131 746 989 476 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 266 136 100 306 164 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 156 117 59 76 65 66 57 73 52 54 74 58 83 83 75 75 67 60 160 96 69 76 96 53 55 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 67 128 263 203 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 58 102 843 111 509 122 184 122 129 104 77 71 79 183 98 102 66 84 106 155 90 83 76 197 128 154 70 151 97 70 99 93 83 153 59 120 126 106 75 99 91 73 123 102 124 99 107 77 175 133 439 779 184 74 75 152 66 142 90 440 117 227 74 75 57 109 54 119 70 99 84 170 151 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 95 85 62 77 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 2325 2037 3276 3839 6818 234 3317 343 1170 1063 1938 1241 335 1544 886 91 107 3801 469 294 247 3733 469 250 566 2049 54 349 224 366 372 1995 575 1189 529 344 4163 656 846 632 508 1338 199 1834 760 129 1223 1124 1037 612 587 462 1465 2046 278 62 1122 302 2824 6214 210 143 1261 569 423 4831 1305 492 744 3529 417 534 1189 1660 366 560 348 238 1271 7686 2274 186 6339 1310 1871 3185 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 119 740 393 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 109 569 756 398 517 965 67 424 1001 1173 605 731 674 109 106 637 864 763 384 139 600 567 91 436 559 112 252 205 249 762 526 102 127 424 586 182 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 119 197 207 190 202 165 93 156 218 182 161 200 89 75 214 160 157 121 197 110 174 141 115 107 103 139 138 240 154 211 120 148 222 166 110 156 175 128 197 105 155 165 202 175 136 194 234 210 162 172 85 168 168 168 74 109 217 130 147 119 197 61 155 122 172 203 148 127 90 158 137 188 147 197 183 155 124 88 156 144 136 174 145 147 138 135 143 144 124 168 223 146 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 91 60 158 79 60 84 78 117 85 78 90 65 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 94 105 294 84 72 3046 3987 1177 895 4260 1340 237 53 472 205 953 203 323 139 75 272 212 4981 302 4760 2832 498 4332 279 280 230 253 780 260 254 429 739 91 71 165 3601 409 426 3147 1659 814 316 305 2351 245 211 125 138 332 213 87 94 310 2133 145 290 216 213 2812 487 1288 349 301 1710 134 178 353 478 409 382 83 173 1430 2581 247 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 655 856 202 324 373 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 80 220 63 113 1183 110 1263 783 1421 1918 1981 107 168 1547 144 370 407 76 273 192 823 1135 174 1200 1643 304 1481 504 218 85 276 260 121 194 883 1083 196 237 2267 1599 305 1377 198 1403 417 142 1750 172 213 113 245 212 71 230 1638 241 227 313 285 1450 600 147 62 533 189 1388 123 159 296 350 88 293 169 1521 2026 162 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 76 112 78 70 97 104 73 67 107 94 81 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 135 114 7600 57 10303 131 8140 12157 739 579 9297 1983 4286 572 97 254 4213 1933 12266 6140 2629 11878 986 226 586 4974 5294 1068 1030 10687 9458 3021 90 934 83 361 511 8345 1005 109 2929 736 4495 1514 1279 8483 178 828 213 876 112 182 577 7912 12553 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 76 615 377 127 62 90 63 57 69 96 57 66 114 388 71 92 267 75 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 1168 51 279 64 88 79 112 85 70 83 346 71 86 120 110 67 333 226 750 50 72 66 182 207 334 69 186 322 62 84 104 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 1843 2486 1142 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 85 167 181 10307 12383 2745 6276 13624 902 383 1271 513 1001 732 285 350 102 351 343 7724 488 15708 16870 813 13952 396 301 421 612 590 545 438 828 924 5751 270 1122 9695 6806 1396 134 641 4454 179 172 95 222 255 658 8847 65 599 221 318 13819 1430 1622 806 714 5796 306 146 784 1407 324 963 133 4066 5698 450 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 77 141 78 77 50 60 74 64 52 112 65 110 92 61 87 93 57 70 67 62 61 148 62 81 76 55 67 51 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 171 128 586 147 98 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 198 216 69 114 119 62 63 91 64 86 79 62 77 71 85 125 240 90 69 59 71 97 67 152 72 142 63 89 61 89 83 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 135 127 101 123 115 197 235 118 479 129 102 70 243 68 67 121 94 220 108 61 211 130 92 201 111 129 116 72 153 157 85 178 334 135 244 105 124 164 179 84 309 76 70 259 66 183 82 61 161 118 194 243 131 156 148 74 130 402 197 64 136 215 84 108 71 195 219 329 237 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 107 118 162 127 154 110 58 175 137 66 63 124 140 104 75 76 185 181 132 141 126 64 87 140 77 80 185 142 143 99 61 93 67 130 100 96 79 80 120 104 63 90 76 76 122 134 117 67 58 75 118 102 74 76 81 108 91 97 113 143 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 464 362 364 533 250 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 72 75 91 165963 76712 236 276 238 530 77 76 79 59 71 173 91 97 79 116 88 385 63 135 279 175 136 187 112 122 89 163 140 155 137 208 111 384 100 402 67 157 137 151 95 413 118 85 57 212 72 47745 121557 65 68 193 126 93 242 320 136 109 60796 144 101 597 171 92 117 157 69 62 141 60 196 270 452 214 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 175 106 378 266 49660 812 31869 1345 882 972 1060 1712 225 67 1245 222 532 131 69 127 102 102 194 215 913 1205 273 1142 1096 599 980 102 140 470 108 264 352 87 890 1062 221 307 59 1239 1445 390 790 152 804 254 429 209 1150 226 133 182 309 202 27870 53490 114 925 260 420 62 209 629 246 255 36169 95 277 973 108 54 454 180 71 200 147 271 206 177 873 1043 121 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 477 298 123 348 215 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 93 300 308 271 108 511 628 493 1248 374 189 271 209 173 566 262 288 202 370 173 114 256 804 72 303 140 133 597 372 298 572 296 426 219 337 202 415 486 316 532 284 920 345 71 788 250 461 431 443 263 891 335 229 95 625 118 202 211 163 467 362 159 611 689 400 411 380 354 1294 460 268 369 446 207 168 358 281 141 563 558 1013 633 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 2200 4568 2618 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 86 63 74 82 100 86 58 73 72 72 125 62 71 79 134 57 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 173 143 89 148 64 75 126 62 92 115 175 78 109 108 60 117 62 103 70 147 84 58 93 160 86 79 175 69 122 132 132 77 94 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 80 171 99 95 90 57 126 254 239 148 84 78 57 98 107 58 74 51 84 87 82 59 80 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 1105 661 138 136 85 140 57 88 95 102 56 56 70 87 98 65 73 135 120 84 74 181 110 621 1194 84 68 99 125 69 60 505 169 90 89 59 124 129 169 92 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 63 73 102 68 84 64 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 11166 66 53 84 62 73 10436 16613 10451 54 71 71 104 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 3272 3006 5937 6676 7625 4462 3552 6155 5967 4144 3519 6484 2571 2421 7189 3767 2946 4492 3095 6405 3484 4309 5041 3316 2877 4647 3332 3542 6507 3901 6389 4007 4453 5412 4095 4854 4412 4098 3622 5709 3491 3554 4201 5462 6091 5704 6039 7324 6098 3169 5219 2557 3835 4415 5644 3325 3943 5752 3709 2997 4843 5442 3150 5147 3997 6489 10408 4186 3591 3665 4322 3334 6019 3889 4881 4849 4864 3837 3222 4531 3743 2426 3640 4783 3907 4923 3224 3781 4092 4006 5425 4514 6871 4117 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 1098 463 2365 1792 749 608 1115 907 1614 802 573 4247 2233 662 3330 756 1481 324 3393 3554 2615 265 1077 2538 2206 1689 759 1318 688 1397 1702 3198 1248 3067 376 3235 3661 88 2473 3034 1053 2721 1704 3837 484 3869 1444 1349 1321 1596 846 3233 1069 372 1379 3463 1022 446 1129 2699 335 569 3326 532 1653 3187 4076 154 344 1440 579 465 3905 2649 1549 456 2908 3524 834 3508 479 211 2288 1663 304 385 334 346 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 1270 3432 2337 2512 789 2203 800 2183 2405 2433 2270 2993 1969 77 1986 1017 2135 3120 3401 3561 2810 3542 960 1678 1163 2173 944 2285 2293 1836 2228 2399 175 1643 3316 1321 2129 3610 1993 1978 2217 3557 231 3054 2319 3240 1637 2184 118 2801 2232 1651 2161 2227 150 3585 786 3124 1453 1632 193 722 3132 2282 154 1321 3027 3316 2103 2257 2300 480 3813 1303 2257 3319 3260 1804 2621 3574 592 3667 1529 1308 3891 2246 2279 2089 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 3009 1738 1874 805 856 1797 2410 2890 1774 2876 1865 1927 984 2765 67 1939 2826 2012 58 1636 1836 63 1851 1789 3111 2499 55 2053 2870 1551 1540 1689 353 2834 2649 1827 3750 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 68 62 211 54 88 67 95 61 76 100 72 58 71 227 85 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 531 1996 1114 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 276 355 310 311 2129 161 689 502 473 535 294 451 232 74 253 66 260 130 324 320 306 268 173 151 152 1163 81 291 197 74 682 808 164 167 185 101 341 161 176 173 451 474 170 285 360 322 158 436 170 720 195 166 382 464 191 322 93 328 151 254 1345 421 83 167 232 342 497 420 297 254 613 459 218 238 233 200 262 159 418 75 288 249 66 270 606 801 265 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 108 185 388 105 40424 231 14450 913 4657 3201 1972 2355 201 83 942 148 169 205 57 117 56 66 257 78 755 4701 104 390 198 123 738 218 158 154 89 132 274 124 844 951 353 106 77 2847 1601 165 1376 109 4121 294 180 425 2950 154 160 77 192 148 253 10321 35819 69 197 89 230 228 128 1128 472 266 14783 82 149 3823 134 191 205 255 95 122 252 165 116 2246 2577 225 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 92 207 454 153 1119 229 943 1322 5890 4154 2697 3315 187 83 1453 102 233 264 73 328 74 1026 5507 86 492 251 181 1086 153 175 246 141 133 251 1125 1323 472 69 151 3970 2174 217 2034 121 5097 395 156 475 3925 254 60 99 218 133 306 740 1450 159 129 264 126 120 1437 698 349 632 157 5027 142 225 321 82 115 153 288 188 146 3004 3385 213 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 95 2479 2155 78 59 63 59 103 119 70 64 78 70 1941 2791 73 136 1209 66 76 100 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 70 95 63 66 77 74 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 239 242 588 365 2830 309 1869 1449 8242 6071 1986 5335 220 119 2094 142 174 241 103 79 77 223 288 241 983 8708 72 635 293 117 1136 346 337 140 104 187 359 231 1318 1136 666 124 211 4291 2846 165 1950 376 7475 252 114 827 4895 412 82 74 248 78 686 2274 2728 62 264 431 348 139 459 1790 443 579 1130 105 167 5123 157 185 352 91 178 522 452 260 438 4038 4323 316 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 55 914 129 1463 159 79 1116 1002 97 627 417 144 188 147 167 63 57 65 97 470 531 145 131 1094 830 298 122 60 88 1001 68 74 75 643 707 63 117 83 488 176 138 445 83 203 62 721 1069 53 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 73 87 79 76 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 193 320 294 368 200 969 245 61 75 111 313 219 63 134 106 99 138 610 59 236 316 246 145 158 164 83 316 118 86 140 183 121 112 60 67 92 65 1237 55 115 202 214 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 3903 4215 8591 9206 8889 5822 4194 6903 8823 6561 5138 9644 2948 2847 11184 5391 3562 6568 3778 9281 5040 6394 7206 4687 3792 6667 4599 5344 8585 5084 8751 5353 5846 7665 6333 6604 6231 5988 4900 8082 4676 4889 6508 8742 9194 7707 8758 10995 9651 4134 8511 3187 5973 6534 8049 3715 6178 8673 5066 4668 6240 7965 3841 6621 5332 7746 10826 6761 4874 5008 6067 5059 9209 5632 7368 7166 5422 5694 4121 7171 4953 2788 5219 6811 5736 7290 4295 5265 5767 5547 7634 6835 10367 6125 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 76 275 273 7879 224 10474 511 246 296 468 184 701 171 116 161 2079 114 377 66 500 355 111 500 106 1186 223 62 1880 65 81 1840 407 91 110 287 699 217 75 77 554 1484 121 66 2476 5022 318 1221 5094 236 75 110 3938 57 70 262 133 138 3254 128 2150 304 436 299 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 1130 1324 231 413 407 217 176 355 856 174 733 311 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 102 82 117 88 428 104 75 51 64 104 111 58 85 79 153 73 93 106 94 108 59 102 53 372 76 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 56 86 299 61 84 69 135 82 53 53 69 91 77 258 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 121 72 366 148 84 170 149 175 281 187 119 61 66 167 151 62 132 108 73 121 108 262 105 205 117 102 197 178 96 105 101 199 160 136 157 121 184 54 148 212 170 162 180 205 76 110 235 69 89 129 130 136 143 56 290 129 219 103 142 238 103 103 100 75 180 222 115 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 150 407 326 252 392 1157 378 1678 1692 1266 1170 294 461 212 180 299 569 1182 252 189 251 157 196 91 2672 163 1766 1226 309 1784 1254 86 148 550 137 355 225 249 193 854 724 166 1344 346 228 1368 1447 783 133 1099 1024 505 95 727 202 382 239 216 1042 149 797 523 476 1000 807 101 301 153 1556 532 481 142 729 240 300 173 189 541 861 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 73 538 439 156 444 232 52 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 89 66 93 119 64 57 103 103 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 272 77 63 233 74 94 104 62 62 116 70 157 136 93 87 135 73 69 95 153 62 69 80 74 191 58 104 53 94 112 91 51 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 87 84 970 160 472 132 62 54 60 240 136 73 62 169 77 65 58 209 321 153 65 315 58 63 58 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 73 57 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 61 64 310 714 244 57 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 169 202 167 259 1061 193 456 241 180 175 163 184 96 138 71 128 107 418 296 214 64 74 176 364 59 298 180 74 314 402 69 92 253 82 66 55 232 586 151 184 98 103 181 52 171 111 226 143 244 179 79 155 1151 819 187 66 108 329 83 208 242 242 455 134 102 113 181 296 85 125 265 79 195 196 135 86 158 220 208 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 87 272 227 65 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 91 222 156 283 106 85 161 76 130 90 202 139 63 81 57 164 124 82 62 121 82 173 117 216 133 180 118 154 111 95 127 171 71 194 101 102 169 187 169 145 151 187 180 107 108 74 110 116 210 69 94 62 125 126 97 137 99 137 135 138 228 159 98 130 108 114 189 92 68 131 62 132 58 52 80 118 60 76 86 57 124 157 144 100 196 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 3468 5107 6305 6540 2249 864 2121 1280 1363 928 1322 898 736 99 578 216 552 5503 1089 842 507 287 2520 745 386 2073 247 1708 694 451 1424 907 201 480 6081 408 1207 289 373 619 1170 989 252 686 1249 874 375 1167 86 1308 902 555 876 1016 188 638 477 6353 300 776 868 2415 574 633 146 523 758 752 661 1180 841 2292 734 373 1053 6553 580 586 792 746 3459 304 5097 627 1042 1015 1526 6347 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 53 73 104 2134 1205 200 167 123 153 123 56 62 58 56 78 211 191 107 61 58 62 73 118 64 64 136 131 110 130 102 130 72 65 190 2335 80 129 71 944 101 60 62 63 105 88 86 147 238 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 94 128 229 201 125 83 190 153 97 64 50 327 132 67 150 196 168 113 77 210 150 171 82 222 176 170 68 131 123 57 119 73 118 190 86 65 89 140 119 202 157 135 68 141 106 154 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 724 584 1407 2238 1294 2117 8034 7166 2454 1048 752 842 203 649 1185 7705 5915 4092 699 1124 458 8053 251 2432 1368 433 2137 7016 5387 1070 4571 332 454 709 3411 8180 5610 2260 1011 367 8450 6848 1163 5597 3235 1969 5664 577 1471 413 1587 4686 1140 4295 7027 1129 2066 2172 6980 4241 7756 922 5401 5842 2445 5835 695 1614 187 1465 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 76 74 81 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 59 88 108 142 152 681 324 274 410 219 119 154 85 174 95 91 64 64 70 112 457 73 361 229 100 601 88 139 60 113 185 84 140 287 452 163 98 331 296 152 132 181 457 140 74 139 62 118 121 71 58 267 261 263 108 297 109 126 84 73 67 372 507 120 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 2225 106 3666 279 161 283 268 109 69 68 94 412 322 217 250 73 137 187 77 198 189 218 1350 2269 85 169 156 116 6575 73 227 80 57 78 192 306 134 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 2972 2757 8030 8411 6406 3951 3789 5141 6701 5413 4068 8420 1931 1810 8605 3996 2155 5191 2892 7695 4289 5632 6728 3932 2539 6850 3567 3997 8830 4587 7440 3813 4913 6159 5137 4923 5539 5346 4153 7162 3513 3593 5153 7150 9645 6148 8091 8337 8040 3741 6354 2109 4346 4891 7802 2655 5351 6475 3680 3845 5781 6917 2787 5957 4446 4712 8535 5796 3630 3236 5413 4186 6473 3724 6471 5816 3622 5107 3849 5424 3752 1829 4288 6152 4520 6228 3839 3510 5265 4740 5489 5004 9057 4796 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 285 216 246 582 29195 305 135 8987 742 648 1058 433 353 312 373 91 220 371 940 784 528 69 236 219 215 993 192 558 525 160 602 1234 172 319 306 326 297 101 192 224 497 872 222 506 506 305 196 700 648 308 357 100 516 531 168 887 191 349 189 259 177 36043 560 314 130 347 1084 167 586 585 422 1179 747 266 738 292 802 419 309 807 162 80 417 143 102 471 763 404 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 5408 6171 5746 5026 5202 5424 1782 4923 820 2990 4404 2907 2002 762 2474 6751 1046 6305 5582 1683 6683 4052 3060 2766 1873 2504 3855 3448 4941 2657 6283 5514 1651 6281 4638 2756 3458 2459 6096 3102 605 1646 1572 2416 4938 2473 3474 5855 4312 3334 3770 2491 5656 3062 3437 1265 2823 944 6484 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 731 677 200 1226 756 610 2926 1038 221 813 112 289 404 267 179 78 413 1628 125 1460 813 149 1274 376 330 240 203 368 600 354 461 260 2567 1037 179 914 591 261 344 249 2281 293 172 124 71 281 246 550 241 373 1211 461 327 59 368 277 679 282 347 144 299 97 1634 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 97 102 76 806 306 283 65 147 148 151 81 92 130 208 90 692 339 86 72 612 66 353 513 810 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 55 208 398 180 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 63 76 72 84 170 80 68 128 84 73 64 118 91 82 137 54 60 55 83 75 74 88 90 119 81 87 100 58 86 74 103 121 129 60 120 78 54 69 80 66 70 97 152 66 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 80 196 111 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 80 642 232 73 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 67 62 75 84 62 62 53 142 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 98 174 126 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 539 543 347 121 102 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 70 110 521 285 583 116 261 228 175 145 133 512 73 321 94 131 56 289 254 175 177 150 83 461 91 139 556 264 544 93 191 402 168 229 210 282 87 519 306 66 356 279 496 230 296 317 486 257 189 76 133 200 537 111 183 151 256 244 241 243 90 149 150 198 457 216 139 146 200 138 281 95 445 140 131 363 107 221 107 108 224 80 160 70 156 187 272 170 168 470 156 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 1042 1953 2814 2356 401 2736 282 2404 2930 2660 2997 2800 1612 315 2231 569 2141 2704 2182 2104 1212 2043 1670 913 1239 2333 698 2429 3036 1299 2497 1803 931 1573 2795 1269 2388 2146 1167 2053 2549 1746 1203 1366 2750 2632 1098 3077 545 2956 2722 2101 2549 2982 770 2820 946 2998 957 1574 253 547 1787 2686 720 1744 2114 2792 2606 2703 2886 198 2208 1185 2684 2275 1928 1913 2389 1934 880 2785 2145 1263 2668 2679 2911 2616 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 374 260 181 824 331 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 74 180 400 109 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 115 891 471 1130 485 239 309 199 197 834 167 82 585 270 59 239 100 416 453 252 230 57 739 155 94 990 463 1051 140 240 728 221 364 234 388 158 810 456 80 578 455 792 438 363 423 678 501 257 124 182 334 891 144 245 221 477 430 372 349 120 243 169 364 1002 361 94 177 277 186 563 177 744 269 198 567 143 288 143 108 192 409 99 298 197 304 391 237 230 859 210 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 1052 614 3436 2947 2994 1033 2035 1676 2823 1555 1668 3610 1081 975 2964 1575 810 2180 1025 3066 1867 2025 2803 879 835 3111 1247 1143 3727 1852 3389 1658 1680 2915 1670 2131 1888 2250 1430 3380 1751 1171 2349 2903 4088 2701 2638 3039 3333 1679 1867 920 1411 1776 3301 1290 1663 2370 1833 1628 2290 2454 1186 1891 1400 1579 3363 2044 1159 1389 1683 1564 3209 1394 2851 2333 1373 2088 1353 2092 1341 925 1877 2127 1540 2455 955 1900 2025 1941 2182 1675 3630 2030 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 903 493 461 1916 657 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 404 146 2451 977 1991 175 1453 340 1544 371 561 2412 717 537 1276 668 264 1188 436 888 1230 779 1546 212 212 2007 694 314 2353 849 2324 817 649 1661 364 802 774 1102 701 2052 993 323 1441 834 2427 1186 881 928 1971 1000 476 481 287 517 2097 498 478 1249 1028 964 794 621 417 504 420 332 1589 696 256 379 493 451 1261 795 1863 1379 715 1216 773 669 634 533 1068 723 584 1627 202 919 817 758 630 483 2236 1189 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 84 76 66 64 207 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 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 282 2825 408 2576 76 1649 122 920 126 334 2604 547 347 512 408 125 983 216 366 1015 330 1060 88 100 1342 544 125 2246 437 2735 681 258 954 162 371 346 482 362 1633 549 141 1275 393 1205 588 398 344 1021 744 190 283 135 257 1504 237 199 804 531 626 334 235 207 233 181 124 1117 314 111 205 213 222 663 602 1380 1309 473 872 557 323 313 465 694 412 266 1675 73 574 399 298 306 262 1295 887 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 208 199 62 150 183 217 172 119 158 93 123 205 101 185 152 147 187 218 88 200 131 180 315 238 79 147 171 208 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 276 229 259 400 246 415 88 316 470 98 77 191 231 201 81 67 210 214 95 181 317 167 246 370 73 72 132 213 96 254 312 59 88 112 303 467 207 95 129 375 98 78 68 359 296 108 84 64 240 376 99 68 301 71 65 225 311 66 108 375 554 306 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 1473 1698 1882 2030 1348 1809 1597 977 2001 1568 1382 2179 1177 1575 2249 1429 1471 1528 1470 1901 1626 1759 1822 1426 1424 1823 1398 1368 2174 1532 1911 1545 1397 1884 1802 1789 1685 1728 1488 1920 1527 1412 1614 2077 2496 1619 2078 2395 1814 1600 2059 1443 1802 1558 2009 1628 1599 2036 1303 1771 1782 1814 1611 1540 1273 1139 1111 1725 2033 1262 1540 1706 1771 1574 1822 1866 1055 1380 1350 1885 1484 1451 1846 1576 1517 1853 1138 1571 1658 1484 1929 1593 2211 1671 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 121 171 59 111 62 150 77 83 243 69 68 131 171 138 159 125 77 87 192 185 242 128 153 140 227 206 222 119 104 131 147 132 142 83 142 139 95 91 107 72 67 116 84 73 127 105 93 76 59 203 104 219 100 130 141 81 162 143 89 111 150 243 144 109 88 127 89 118 82 145 146 60 121 117 266 69 236 198 165 224 72 84 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 124 79 703 222 99 366 205 156 229 77 121 100 106 116 174 104 158 280 255 113 197 150 72 63 216 168 313 97 120 437 84 243 149 82 140 208 213 66 268 166 478 1143 62 95 195 347 125 155 113 736 91 86 79 206 87 100 251 173 306 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 334 547 243 540 220 446 311 494 336 610 313 389 186 158 488 374 305 317 274 567 335 753 501 588 479 521 265 491 513 565 207 178 653 585 400 319 535 527 442 467 548 397 267 357 834 288 538 557 758 328 352 203 287 142 559 208 554 463 632 398 469 593 141 884 564 283 110 225 509 556 407 392 380 256 508 260 143 347 165 619 375 204 253 248 393 340 565 342 463 666 1503 665 632 213 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 159 151 133 210 65 103 92 88 178 54 98 86 111 64 116 148 63 64 83 110 60 239 62 90 120 82 64 94 177 99 59 215 127 163 94 103 235 136 246 115 113 53 215 81 60 73 105 72 210 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 60 65 70 65 67 68 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 61 66 70 105 69 66 55 58 61 60 67 64 58 57 61 95 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 4977 55 3569 7285 50 4869 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 59 87 112 87 60 73 97 82 58 70 94 71 84 71 63 61 78 50 77 89 79 63 81 61 144 75 68 72 60 58 58 58 102 67 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 61 81 79 79 59 72 59 96 55 120 79 91 63 97 54 74 83 63 121 56 69 65 64 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 171 179 589 376 2023 178 220 1025 336 223 207 425 258 68 393 201 155 270 66 190 202 240 341 222 123 131 247 158 368 144 358 145 141 265 236 161 329 161 204 493 117 191 209 425 487 341 324 457 552 139 221 208 263 260 509 301 202 336 121 234 141 362 191 268 258 1014 2456 196 136 339 233 165 318 152 265 376 1094 201 266 222 192 93 216 239 149 301 132 121 172 111 365 173 417 180 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 1213 1157 3407 3001 3160 1640 3880 2080 1240 1117 649 1644 3908 3669 2266 2053 4230 2156 3065 3098 1836 1798 3200 1678 1508 3332 3911 2257 616 3078 2336 2061 4827 575 404 3228 3297 1834 3689 3537 1576 1953 1924 1477 1775 4194 3250 1733 2623 2409 1213 2779 419 2034 3687 3037 1343 1282 2388 1231 4482 1304 3191 5798 3908 2400 4460 2347 3051 5021 2281 1393 1784 904 1934 2412 2991 993 1986 1683 1117 3132 1699 2390 2114 2651 3388 1373 2133 3752 2206 725 808 1418 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 996 377 86 97 428 1074 527 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 71 83 100 70 118 135 170 91 75 82 60 157 100 63 70 62 75 73 80 63 143 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 107 372 209 61 74 101 136 216 60 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 113 216 173 51 79 67 72 66 111 220 273 141 136 79 72 106 138 147 60 134 56 224 81 59 150 82 103 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 720 584 973 242 956 212 1787 1200 69 55 150 134 1449 1293 154 728 563 678 987 523 1014 305 585 986 1444 627 642 80 1355 107 279 974 121 285 1101 889 499 462 414 2186 365 788 154 62 446 299 87 194 932 121 618 102 517 380 1453 234 69 1288 174 786 590 1179 634 477 1417 252 832 211 2583 667 93 397 936 746 74 1165 1132 531 244 1023 1106 184 981 730 273 596 1547 626 662 62 282 93 341 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 221 172 114 319 204 371 129 570 177 158 82 94 153 154 79 131 273 225 182 174 112 138 112 133 237 132 556 364 196 574 189 215 127 110 63 133 136 81 63 332 186 291 173 94 112 185 151 250 125 183 91 204 129 206 160 92 150 198 145 172 117 115 365 243 198 363 77 221 240 86 138 71 112 175 148 68 150 169 123 261 165 68 288 74 104 297 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 100 986 65 484 87 58 65 164 116 69 52 60 72 101 87 80 130 53 74 70 161 77 78 65 65 185 87 371 926 71 175 71 62 456 111 80 62 142 160 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 144 77 218 182 409 67 125 264 115 86 89 82 105 177 139 171 140 142 191 182 124 69 139 149 123 117 151 106 151 100 181 179 81 143 177 87 149 138 145 76 184 178 84 200 102 86 136 74 88 199 83 85 91 114 172 92 78 173 151 213 79 128 98 156 130 96 94 68 100 136 162 134 124 92 58 82 136 101 162 134 63 119 130 101 95 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 78 78 87 923 1327 1351 1702 1155 402 99 245 55 210 98 1469 248 143 74 116 1924 65 1606 1214 113 1403 1947 233 91 135 224 142 190 182 368 1698 157 194 1060 293 77 1130 65 1161 230 237 244 1321 1299 72 118 173 128 836 113 144 1571 157 339 294 394 271 130 1483 68 1606 197 201 197 161 151 710 876 140 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 50 66 425 145 127 204 71 123 119 216 129 244 141 161 203 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 7877 727 15218 11390 201 2583 124 111 3387 3322 1549 2307 79 132 9483 14487 2874 9072 5039 8148 1811 832 4959 2975 159 4317 12563 4449 4715 4587 3987 3060 6935 5101 2038 4624 7868 2182 6781 15292 80 5090 7789 9521 1005 7968 3872 1499 7996 9129 2549 4429 6508 10195 8347 95 10437 2162 6620 1633 5819 768 163 4483 13124 155 266 4736 2655 6563 9329 1486 138 1093 4547 11238 155 6087 8475 3628 1088 106 1139 9630 5659 6333 4343 178 9241 7483 207 1318 1016 1072 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 78 97 128 71 62 71 106 97 163 116 85 86 112 84 59 86 57 197 106 122 73 161 84 87 129 113 144 128 115 125 61 131 177 67 73 188 93 87 73 173 117 141 55 151 119 116 83 202 138 68 129 100 63 83 139 122 68 87 83 96 68 72 87 109 84 83 97 274 149 185 61 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 54 62 53 67 79 103 52 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 102 187 196 192 58 98 117 129 95 255 253 255 249 317 197 204 164 73 97 90 64 168 295 63 321 209 170 111 238 258 202 78 174 200 179 203 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 4231 4022 8272 8726 6980 6184 5855 4409 6376 4983 4384 7643 3705 3583 8966 4694 4202 5346 4174 8147 4941 5159 6314 4101 3855 6593 4435 3912 7788 5608 7732 4239 5126 6788 6460 6840 5228 5429 4247 8202 5199 4160 5767 7774 8054 8353 9218 8510 7266 5203 7646 3983 6353 6700 7838 5779 4868 5828 5356 5110 7156 7144 4953 6117 4770 5989 8920 7061 4158 4360 6719 4384 8267 4382 6585 6161 4683 5675 4031 4860 4119 3660 5014 7085 4148 6204 3837 4709 5151 5536 6135 5186 7494 5098 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 76 238 269 210 79 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 388 2213 923 728 94 4478 6412 2591 3178 3839 1470 505 156 1178 419 1287 2250 3458 1376 743 1441 251 498 487 4537 457 6991 4851 1015 5851 3676 223 611 1925 341 1272 1272 769 868 2094 4915 402 680 4091 1250 695 3430 252 2000 1836 773 2130 2996 2803 431 2857 724 754 186 1300 4194 268 431 2644 2323 2144 2481 2658 846 408 2779 2173 3914 524 1741 1510 282 1464 607 299 2209 2630 4497 3021 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 281 122 55 122 247 165 386 111 124 163 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 5075 4592 9513 8516 24298 4101 5826 13365 7282 5749 4072 7214 4422 4393 8965 5518 4841 6377 4887 8372 4482 5515 6938 5141 3935 7237 5322 4996 7605 5700 7687 4187 6725 5986 4018 7247 7123 5163 5076 9021 4030 5101 5851 7659 7598 8009 7851 6704 8642 5415 6326 4637 4662 5621 8656 4796 5966 6390 5526 4168 6880 6216 4701 7948 6134 13987 27379 6286 5022 5716 6125 4264 6420 4100 5974 7254 19681 6133 4891 5228 4327 4367 4353 6915 4874 7840 4907 3939 6413 6046 6262 5274 7329 5400 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 347 202 696 570 1572 2025 752 407 1027 2149 543 1538 362 875 363 201 454 301 62 267 999 872 1254 424 1815 2137 939 1869 151 330 182 213 1193 1329 943 584 450 159 234 890 2393 482 536 83 667 541 470 521 1082 122 129 275 264 508 686 482 1738 143 292 90 202 418 633 1914 340 274 460 351 113 220 867 558 280 139 445 641 182 736 1252 312 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 58 79 78 57 106 91 213 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 79 65 69 205 119 61 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 104 67 1241 69 861 77 73 105 116 73 90 99 66 67 58 77 159 77 66 53 991 1059 82 69 61 123 642 78 63 64 92 70 59 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 338 560 717 690 929 1524 548 2386 2248 1986 2342 1767 587 99 1085 278 727 493 1301 941 618 234 295 465 638 3949 279 2462 1263 511 2399 1109 168 865 537 668 803 201 723 909 1197 1634 333 604 2505 1242 396 3582 180 1839 935 935 988 1971 134 1081 375 606 467 579 338 713 639 1521 212 689 1027 511 1129 1140 1365 498 880 586 2127 471 1152 727 752 915 254 418 524 359 388 1763 2834 685 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 99 551 898 1143 778 393 1194 1535 1041 555 969 920 67 136 1363 441 1150 784 143 89 477 970 512 105 1294 111 233 159 227 1034 1000 100 222 364 222 113 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 130 179 150 142 12075 670 7000 587 664 751 469 221 151 133 259 149 203 226 811 156 153 237 127 69 183 949 138 826 729 83 829 763 128 95 159 85 131 227 165 218 269 832 104 154 496 194 114 756 94 752 214 128 199 383 130 476 114 315 149 129 5494 8845 176 664 103 172 884 235 473 210 322 6365 127 108 792 186 873 180 284 214 81 339 165 83 342 427 620 238 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 303 141 468 562 405 92 313 139 216 133 210 712 502 272 466 115 278 173 210 641 582 135 289 428 319 168 140 164 194 169 341 437 474 155 504 598 107 327 515 391 271 589 616 232 512 185 189 344 208 251 511 329 235 411 328 256 196 201 557 153 394 417 112 530 482 415 191 85 283 248 261 684 323 225 112 265 402 154 566 294 118 392 425 278 140 163 218 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 198 288 422 476 108 510 141 611 299 244 374 309 183 231 230 102 134 273 532 433 340 238 186 125 129 450 71 746 345 114 784 555 377 211 343 180 256 142 131 228 631 778 441 534 603 294 72 467 275 329 362 164 445 320 303 483 104 435 134 208 104 123 325 417 358 149 557 413 320 498 502 66 500 160 258 187 467 206 376 480 188 370 269 124 351 323 412 273 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 50 58 64 70 85 86 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 1204 2243 1716 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 288 158 216 222 77 56 74 69 106 65 69 168 77 162 144 62 96 81 64 54 87 167 123 100 76 111 108 76 61 149 74 66 74 70 121 72 167 80 185 81 112 85 324 420 90 115 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 81 107 614 310 137 242 170 144 196 79 64 213 63 395 690 326 390 101 146 72 63 251 118 101 142 191 71 169 203 78 203 325 185 194 370 93 72 77 209 132 312 264 59 129 76 151 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 584 319 141 539 283 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 97 73 117 270 60 124 64 106 278 71 71 93 99 62 124 90 114 106 96 130 105 99 103 83 76 124 85 109 56 80 55 93 92 79 59 177 155 86 115 57 136 76 57 54 96 61 68 57 69 99 67 82 102 158 90 226 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 195 203 436 523 136 293 158 325 589 376 582 456 249 207 372 124 115 359 598 648 492 226 380 167 563 91 503 392 156 358 498 296 344 215 536 339 182 227 289 375 444 508 416 751 333 108 517 365 380 421 341 381 406 348 452 178 297 208 855 120 241 279 349 453 407 642 199 256 622 464 87 456 274 635 132 453 395 243 447 343 114 444 298 241 221 355 288 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 157 117 180 316 258 62 244 228 132 177 394 298 324 190 514 97 244 746 574 139 300 214 232 247 378 170 345 253 151 495 156 403 396 239 230 255 200 571 177 343 270 216 162 351 584 229 205 181 187 100 397 319 614 210 356 209 131 337 213 772 371 184 133 548 176 761 152 175 229 164 222 123 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 53 168 62 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 68 79 82 70 190 90 78 184 87 254 70 70 66 75 56 69 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 77 133 65 110 103 97 69 62 76 91 107 90 125 70 98 78 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 218 114 236 358 460 383 309 194 311 394 441 400 261 604 196 259 809 695 163 347 295 451 291 539 335 376 378 306 561 171 517 411 293 293 340 168 539 226 268 457 360 319 464 597 285 282 257 237 160 394 442 691 373 625 300 210 463 241 966 568 287 100 143 728 162 727 157 237 255 286 277 177 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 393 248 203 204 445 363 344 385 406 230 308 427 315 311 246 137 173 159 201 271 244 374 204 137 247 284 171 164 345 243 441 316 200 317 324 188 119 308 145 177 229 172 213 231 541 152 276 423 206 212 305 166 283 232 234 344 224 338 182 299 202 301 333 206 146 332 425 136 331 176 188 278 330 316 203 294 335 129 131 236 301 286 338 182 222 154 206 293 203 243 325 296 384 303 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 211 101 381 383 813 145 448 191 491 253 137 353 352 97 400 123 152 160 73 355 298 133 228 270 539 131 173 173 121 300 173 116 444 134 268 443 254 250 317 72 175 190 143 414 106 339 123 415 325 332 216 149 162 139 190 119 162 305 336 633 287 154 165 251 125 101 356 248 378 393 349 426 104 109 406 258 388 156 282 236 129 134 127 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 98 138 312 182 245 174 196 154 219 187 164 241 175 179 160 105 78 132 124 169 153 179 106 113 145 162 112 74 233 125 243 199 136 220 160 136 90 154 79 136 152 98 121 178 287 111 149 246 131 125 208 91 182 156 179 185 152 201 126 161 132 172 182 117 83 171 212 114 188 127 136 190 184 184 152 197 117 117 97 211 160 163 191 117 167 85 111 164 108 142 164 213 203 170 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 53 55 73 72 68 57 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 2946 365 123 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 63 81 116 70 104 102 116 72 142 96 88 81 93 94 73 60 103 55 160 93 155 93 61 132 79 67 56 100 78 54 75 98 118 72 99 127 76 129 128 91 81 100 82 63 107 87 95 104 114 91 90 87 89 61 114 91 95 53 69 74 66 81 74 83 115 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 372 485 465 470 784 649 549 592 797 544 583 834 454 465 461 308 209 323 401 372 512 680 313 346 481 378 336 296 825 380 997 699 373 677 664 271 237 616 281 371 504 284 406 534 957 369 399 729 400 371 655 269 662 509 434 472 434 621 318 616 321 588 509 327 300 633 796 280 639 302 330 695 597 592 484 584 461 333 266 652 511 444 672 381 474 311 321 581 418 362 600 563 629 610 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 13909 4452 15935 15101 267 1159 205 1335 4224 3069 165 576 842 440 298 542 7212 3800 2151 1813 77 4285 487 251 6791 286 1499 890 368 1773 3604 327 1338 5455 1344 599 89 324 360 924 3000 156 3043 218 438 402 7563 65 3089 452 1267 701 222 88 3153 252 5545 390 804 302 232 1197 851 92 1083 4606 137 145 862 1335 166 2979 1149 3843 3665 2552 1536 416 2451 6706 82 11200 421 122 207 226 9078 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 109 107 94 63 82 192 74 132 98 62 100 67 70 79 64 100 88 59 510 56 59 80 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 6015 1197 12606 9248 2021 3868 1231 4079 3360 1534 2858 15266 7973 2153 11082 5150 14801 1210 1403 6081 5951 321 5108 6582 9448 2452 6629 4579 2046 11032 7056 2213 4084 5761 1805 5036 13142 176 9192 11537 6159 1422 5606 5363 3064 14441 10855 2037 2909 3859 5876 5822 4714 3429 3330 1904 5072 1219 8729 9058 1281 2018 6625 3359 3566 6200 2876 243 864 4131 3818 1227 8122 4342 2699 776 1503 5636 3368 5930 4149 269 8788 7727 347 2524 1764 1257 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 463 398 394 550 245 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 77 117 76 68 63 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 188 98 269 334 179 105 103 170 56 154 57 80 346 149 100 166 144 293 138 181 190 134 122 226 159 175 159 182 173 139 181 207 182 149 274 136 140 170 235 245 186 238 136 271 128 90 184 99 210 213 108 157 158 143 167 196 220 95 207 173 184 233 174 142 180 131 194 150 185 140 158 148 92 165 53 142 193 122 230 131 111 189 164 176 82 95 162 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 452 242 148 956 267 389 201 330 116 383 111 503 501 161 128 314 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 74 217 107 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 109 119 227 239 75 189 106 156 205 135 58 278 170 207 183 66 209 140 139 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 256 341 323 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 11848 13358 16051 14709 3268 9546 10199 5419 3608 4789 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 694 639 792 424 21559 430 10790 803 806 216 119 1187 199 102 257 93 1364 197 167 264 266 263 386 515 198 138 128 448 487 373 129 249 788 348 768 146 347 640 132 167 528 300 145 235 1029 418 1338 608 376 861 335 108 160 153 189 150 610 6065 11654 206 1713 544 390 173 486 362 1014 7789 302 224 1385 230 110 162 354 163 548 302 296 508 231 1128 62 742 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 604 501 1972 1624 1470 98 2525 2208 1172 1298 2294 1173 413 1556 672 1172 682 945 2497 1433 198 421 758 1037 3940 757 3114 1562 865 3146 1509 635 1814 771 1338 1755 176 1058 1363 1574 1349 863 1640 1600 2409 668 1927 495 1552 1296 2496 1005 1302 711 1318 675 918 1332 1019 64 1897 1055 681 1534 1376 443 713 1231 1379 1893 1405 1884 548 1270 1739 977 2912 383 303 1141 662 183 1052 1298 773 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 59 413 67 65 364 63 96 180 209 119 108 68 221 73 139 299 60 133 69 61 123 72 147 80 239 170 61 194 448 86 94 111 50 281 66 99 450 363 147 179 65 113 70 229 139 154 63 184 90 78 86 123 137 71 133 330 68 67 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 136 92 203 389 965 123 785 139 320 172 264 667 282 84 396 106 122 65 192 352 274 146 294 220 370 97 180 104 138 177 216 201 323 78 389 475 254 325 282 135 257 294 334 397 258 184 218 192 290 245 241 160 183 132 139 211 662 693 1041 101 114 198 356 212 113 200 222 520 234 201 287 170 224 122 301 207 330 292 72 153 254 91 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 146 173 123 227 294 340 274 329 474 281 355 246 237 107 192 162 303 129 643 297 304 157 265 122 295 478 249 233 159 309 558 431 127 374 207 356 296 97 269 222 249 472 78 268 397 289 208 289 89 234 176 298 363 321 134 308 244 197 495 291 227 250 85 515 173 243 478 167 374 206 167 300 122 679 183 274 174 305 151 260 88 226 287 148 333 419 83 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 68 127 170 167 70 68 104 85 65 60 217 63 94 63 81 70 83 54 83 68 104 59 96 153 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 80 78 213 126 177 105 67 107 128 65 136 142 81 115 112 229 157 67 148 176 76 198 140 64 98 75 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 1569 1585 2083 3053 2768 1097 1376 1642 1256 1140 2294 1742 459 123 1312 235 444 1502 739 680 505 351 910 424 545 1798 223 1703 1121 270 1710 895 207 495 1072 505 790 398 809 559 1663 875 131 320 3533 1360 427 1222 139 1344 584 624 1260 2954 181 636 241 1659 281 725 1220 2543 581 746 109 685 787 500 1718 1687 1556 1535 441 424 1004 1817 605 601 665 684 857 736 1761 442 608 2390 2804 1997 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 230 357 160 243 360 121 442 514 323 300 269 252 439 307 158 58 268 254 57 214 251 130 71 122 306 228 197 237 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 58 82 62 85 85 57 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 56 147 179 96 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 75 71 240 58 277 1732 180 2744 704 557 2946 863 182 283 89 651 105 195 74 159 120 3160 148 2852 1793 302 2738 154 206 121 155 482 165 129 280 471 74 57 2283 255 262 2049 1148 536 200 153 1480 138 112 76 93 216 102 159 343 223 1378 171 138 109 144 1783 300 856 87 189 183 1073 85 229 272 236 233 58 897 1470 135 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 311 457 125 155 171 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 105 59 584 636 454 776 972 1001 51 827 83 205 295 170 75 379 691 82 694 858 116 865 276 89 92 108 496 582 81 119 1099 835 140 810 74 801 212 79 925 130 110 61 116 109 886 105 124 176 124 692 306 88 289 86 817 101 78 175 169 143 90 858 1090 127 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 131 74 96 50 136 148 123 60 130 98 68 67 57 97 54 88 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 94 87 5753 7704 6207 9330 552 443 6798 1619 3402 376 73 207 3179 1505 9416 4760 2012 9090 705 211 429 3729 4263 804 777 8138 7272 2496 716 290 355 6192 759 88 2300 483 3407 1174 876 6288 163 625 148 672 61 135 420 5891 9659 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 189 136 90 70 67 144 74 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 1754 249 385 222 225 302 237 103 76 122 96 115 89 345 100 140 119 290 94 188 264 88 262 1112 99 91 155 147 123 75 274 136 379 88 119 432 441 78 67 296 943 59 108 363 1080 108 154 130 639 752 96 61 506 202 96 635 78 987 199 134 72 69 318 318 145 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 62 80 55 96 66 69 56 69 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 2675 3961 1711 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 65 79 4635 6318 1234 2842 5500 449 156 617 216 464 342 125 118 150 108 3309 216 6778 6482 363 6020 181 126 142 250 255 229 136 323 385 2594 81 466 4605 2895 712 181 1857 67 54 107 278 4203 259 77 106 6528 620 779 391 329 2535 147 57 342 632 96 417 65 1646 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 96 194 58 66 57 68 74 69 170 111 57 67 78 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 52 85 61 114 101 84 99 63 91 59 77 73 77 67 57 56 81 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 580 151 545 68 66 82 68 63 113 114 53 72 163 90 56 65 89 57 429 682 145 103 56 128 64 55 366 92 87 65 66 172 159 75 66 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 342 957 148 86 65 77 62 205 1969 69 1400 66 100 56 60 107 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 729 585 915 1154 95 900 148 1235 850 774 703 93 1376 522 202 1077 258 580 526 914 836 663 670 336 544 457 1362 253 1303 845 362 1225 906 413 528 284 673 961 585 677 526 999 1165 276 455 1318 1196 440 1004 512 858 522 555 81 808 987 357 670 262 776 374 761 94 688 573 477 801 705 1032 931 920 903 618 594 609 634 66 774 717 626 802 443 790 788 496 847 906 1354 709 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 454 322 364 527 283 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 52 19095 8836 111 137 100 309 84 59 201 94 139 83 84 82 67 99 61 64 101 66 212 203 72 75 80 218 62 121 5533 14231 95 144 161 87 7119 96 326 82 74 59 93 78 87 153 234 116 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 77 72 109 88 90 87 133 119 111 108 80 63 131 78 78 79 79 125 106 75 85 89 78 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 5563 65 3577 149 100 134 120 180 128 105 117 77 115 78 122 124 147 144 58 120 3111 5923 108 101 4011 93 57 88 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 72 83 70 91 93 83 68 72 96 105 77 101 68 64 89 102 106 88 65 76 71 74 91 84 116 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 78 263 140 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 64 156 159 160 93 366 377 293 679 226 97 168 118 130 294 163 151 101 184 66 70 115 417 201 154 107 404 178 168 285 154 217 138 186 132 209 278 184 258 148 520 187 469 134 271 241 231 156 487 208 111 57 351 50 108 112 124 269 197 62 334 386 221 277 206 209 705 268 154 202 224 102 105 194 167 149 290 273 562 340 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 946 736 486 947 455 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 72 99 174 187 93 97 101 87 334 171 154 155 145 72 128 129 75 92 63 220 118 66 166 91 70 125 81 127 97 162 270 169 140 149 246 112 231 90 93 323 95 106 178 80 85 87 92 134 239 112 134 174 57 109 117 102 116 66 165 292 145 351 105 102 67 134 116 236 125 71 85 142 84 67 151 315 142 66 375 117 146 137 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 81 120 91 77 109 85 204 132 86 55 64 71 60 76 60 58 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 1480 640 80 52 76 88 58 87 95 85 55 1049 1343 54 57 78 666 113 64 83 71 80 53 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 73 150 71 169 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 187 96 255 250 13378 8511 148 109 90 66 154 144 103 105 96 146 77 60 140 78 108 102 95 94 72 57 64 66 73 109 51 68 147 78 7698 12381 83 68 91 7890 99 68 135 113 73 89 197 311 161 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 83 294 200 183 70 257 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 54 73 132 318 157 94 163 76 81 197 134 92 81 88 79 63 154 532 286 68 154 67 69 70 97 58 83 66 67 277 76 90 116 100 146 79 119 57 108 120 69 113 278 65 230 61 119 107 175 117 59 80 65 112 67 80 64 68 86 128 124 162 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 4036 1978 7807 6358 1443 1830 1113 1523 4319 2137 1612 12633 7261 2918 10274 3099 5471 1469 9455 10566 8460 1411 4333 8086 7029 3830 3163 2710 1350 4875 3301 8673 4821 9535 1667 9692 11000 558 7989 9356 3378 7674 6254 11501 1581 11467 5122 3566 4755 4653 3006 10591 3420 1267 5037 9820 4069 1915 4306 8621 723 1999 9733 1533 5565 9619 9822 995 1015 4662 2094 1045 11030 8293 4216 1745 8739 10683 2985 10665 2324 891 7723 5840 1660 1336 1077 1471 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 3709 10470 6954 7590 360 6803 434 6672 6544 6407 6735 9146 5997 222 5854 3094 6215 10036 8951 10636 8630 10454 2754 4942 3278 7021 2774 8642 6842 5443 6883 8093 541 4967 10098 3916 6415 10880 5846 5504 6842 8948 645 9244 8318 9628 4848 6704 401 8528 6242 4836 6701 6855 455 10898 2350 8978 4227 4774 92 498 9378 6803 414 3937 9133 9379 6816 6791 6834 252 11347 3831 6615 10678 10571 5197 8402 10665 1755 11704 4532 3875 11531 6559 6887 6330 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 466 2249 1127 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 255 187 273 300 6560 157 2086 460 435 477 301 436 213 67 219 67 238 116 301 307 324 262 132 119 155 1037 77 236 168 612 760 169 159 91 89 304 142 141 140 430 414 165 265 424 315 137 456 179 661 187 125 364 468 192 287 78 307 113 684 4096 389 66 124 216 311 469 389 273 260 1899 393 224 274 198 183 265 156 352 62 270 264 260 556 760 230 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 963 675 2992 1119 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 330 330 992 441 447 1766 2978 14397 10028 5802 7995 520 159 3429 287 492 454 100 133 118 114 590 250 2066 15042 177 941 456 351 2544 467 343 471 182 381 733 119 2465 2760 1071 82 336 126 8982 5331 418 4337 249 12654 696 347 1061 10116 402 128 165 412 286 732 1547 774 92 235 230 595 250 237 3243 1292 653 924 155 328 11628 253 67 505 630 176 265 248 647 439 258 6724 8246 472 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 64 108 79 121 111 126 84 119 67 66 60 66 73 65 72 95 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 154 295 750 243 2250 332 1738 2307 11687 8016 5227 6168 337 122 2647 173 404 415 66 104 522 92 1795 11480 142 787 390 262 1968 280 296 357 205 229 436 73 1968 2314 754 76 245 7631 4031 299 3778 190 10161 689 214 791 7822 364 95 114 330 219 502 1477 2600 69 258 200 404 204 179 2667 1167 572 1135 66 247 9936 208 335 555 205 227 479 283 233 5532 6508 363 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 65 13222 11339 53 90 59 98 102 65 67 68 106 52 9254 15376 69 109 57 59 6601 83 58 74 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 1250 1770 805 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 266 260 627 361 3902 373 2531 1660 8457 6196 2061 5193 214 112 2004 137 179 250 95 71 78 260 259 221 889 8920 595 378 143 1307 369 323 144 114 217 372 224 1377 1073 738 56 201 4311 2709 188 2144 375 7696 302 146 840 5063 422 84 59 285 80 671 2692 4264 396 386 306 140 479 1802 448 641 1736 76 164 5226 192 197 388 111 519 466 256 444 4120 4540 350 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 164 207 360 575 797 305 146 5049 4825 440 3192 149 276 94 148 148 116 112 224 2022 918 120 943 645 188 862 150 161 161 172 500 2213 2552 674 206 164 5186 4007 183 1538 200 571 120 483 4775 176 141 400 185 392 224 520 130 110 61 2331 870 625 343 177 264 112 74 215 389 175 164 216 162 3641 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 513 407 88 65 146 399 533 73 221 217 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 155 163 206 320 147 830 207 74 65 63 120 280 188 105 81 200 514 214 245 175 136 126 122 68 219 98 60 91 116 76 63 64 60 982 91 153 161 53 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 154 169 358 357 410 195 184 265 166 890 684 306 118 149 556 196 150 225 159 311 164 253 291 206 149 316 160 155 907 235 305 180 227 260 199 216 255 230 154 327 212 128 216 258 394 283 356 425 274 190 235 125 772 229 350 103 191 455 194 225 272 316 163 280 189 282 418 274 194 178 172 231 335 153 276 179 279 282 139 427 220 78 196 262 213 287 141 146 237 190 229 407 407 267 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 321 97 923 69 1347 106 107 79 259 97 106 111 74 129 55 79 60 238 62 86 131 102 149 105 64 132 145 91 123 154 93 111 116 120 111 133 82 100 111 272 582 144 70 114 66 99 526 214 81 173 62 98 105 169 79 57 87 69 145 164 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 387 89 170 134 108 68 459 339 200 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 90 91 66 58 59 60 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 657 445 82 298 364 158 137 322 614 112 310 229 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 98 70 211 133 761 117 79 143 146 69 87 77 253 114 176 78 125 121 91 198 62 90 699 63 132 114 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 84 115 437 66 109 85 203 106 74 64 105 89 443 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 189 162 736 264 310 249 277 453 332 213 81 140 237 264 107 260 158 124 213 189 534 90 353 259 199 383 242 150 168 91 202 362 271 115 523 271 208 332 73 287 75 377 302 295 312 333 129 95 61 169 70 379 114 159 75 262 245 195 196 520 214 404 153 275 421 204 57 151 209 120 364 364 226 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 501 517 318 89 206 62 250 262 111 362 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 492 1336 1156 839 690 2449 718 5034 5663 4021 3580 988 1480 716 559 860 1797 2954 716 514 759 528 506 399 8155 440 4758 2785 984 5684 4261 229 490 1855 506 1264 695 730 593 2732 2256 237 543 4207 1121 822 4492 128 4594 2333 378 3362 3279 106 1616 160 2215 584 1221 175 680 682 2207 113 489 2551 1668 1575 2998 2411 165 1013 475 4955 1813 1597 380 2380 437 143 960 584 495 1654 2552 4238 2494 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 71 88 78 597 362 454 93 73 401 213 113 108 64 444 259 58 54 200 107 727 105 127 64 55 314 97 105 395 677 132 240 368 117 329 63 559 85 177 127 150 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 113 144 75 76 56 81 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 110 242 104 84 269 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 132 137 343 196 432 537 211 117 139 506 99 204 78 161 191 139 198 144 238 179 75 138 81 855 549 205 126 121 66 97 245 79 152 105 138 133 145 94 242 631 87 75 198 329 189 105 82 194 186 142 187 160 60 241 193 573 76 75 319 86 88 269 146 136 273 93 159 134 256 180 108 225 187 153 217 171 107 186 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 73 127 130 134 120 229 206 161 151 87 89 58 165 243 281 71 391 158 75 178 181 76 127 133 62 96 146 217 81 165 146 244 170 86 107 131 156 72 69 87 156 66 115 104 65 99 182 119 164 111 201 166 137 103 208 66 75 87 54 127 166 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 1417 3497 1354 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 132 134 87 73 225 72 135 210 118 109 87 121 131 229 120 83 119 87 138 54 149 105 79 117 97 117 81 87 70 116 186 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 685 695 606 899 507 700 297 822 648 524 536 576 353 480 261 336 526 1685 1042 779 219 274 648 110 1314 194 982 516 241 1038 1641 56 184 188 325 975 294 250 142 830 2244 65 527 642 426 388 690 130 575 309 224 782 512 954 140 730 253 643 400 506 629 234 66 329 1264 317 657 795 875 258 541 325 325 649 1092 290 470 1088 221 698 762 399 352 539 1063 657 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 136 193 122 70 100 198 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 73 106 66 58 57 65 70 54 66 56 99 66 77 86 63 72 98 61 67 73 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 192 230 246 477 146 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 63 179 129 281 67 74 184 56 80 64 170 54 119 66 145 81 75 54 88 153 71 184 89 146 104 130 86 91 87 151 61 124 72 72 129 124 121 116 108 137 150 76 100 84 77 158 85 80 75 86 81 107 94 74 91 91 148 235 117 65 93 69 65 119 82 87 135 73 132 70 102 106 110 102 60 134 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 78 88 85 77 115 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 137 128 89 371 273 77 201 75 63 83 171 77 184 71 114 81 112 126 67 78 69 267 246 86 77 99 374 75 62 72 237 60 100 334 73 98 172 84 68 378 557 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 9861 14526 19055 18413 12841 4425 11976 6617 6941 4564 6934 4742 3719 399 3239 1037 2739 16876 5468 4068 2522 1326 7257 3990 2045 10968 1203 8421 3693 2234 7144 4488 1022 2655 17786 2092 6118 1338 2091 3112 6152 5591 1281 3384 6765 4434 1830 5691 520 6834 4899 2751 4513 5277 816 3069 2319 18869 1647 3801 4370 13990 2865 3221 693 2518 3627 4007 3191 6020 4178 12142 3767 1849 6178 18072 2912 3072 3872 3495 9476 1590 14661 3208 5424 4805 7358 17964 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 72 89 81 98 1075 582 247 199 179 145 192 85 126 72 84 75 84 70 64 270 96 246 140 73 90 70 69 92 94 153 87 91 207 184 193 217 71 99 212 67 111 75 83 1113 60 57 65 115 170 106 426 106 154 75 68 76 73 113 114 114 126 178 312 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 180 185 157 275 149 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 104 168 195 124 279 453 393 319 175 66 138 79 406 313 196 74 55 683 291 174 81 275 382 268 267 59 82 110 182 422 305 238 148 480 362 112 346 154 189 297 85 130 236 271 166 216 344 189 144 171 100 351 270 415 301 264 114 280 61 221 271 105 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 1827 1392 3540 5498 2815 4885 18388 16742 5993 2426 1702 2035 403 1387 2840 17520 13619 9678 1551 2488 1079 19678 527 5640 3038 896 4875 16537 12582 2446 10962 712 1050 1560 7883 18838 13274 5374 2378 759 19214 15969 2564 13101 7439 4582 12994 1176 3375 821 3572 10736 2511 10000 16498 2646 4440 5218 15963 9948 18057 2261 12740 13317 5463 13409 1638 3799 375 3455 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 67 74 85 95 73 442 197 174 76 66 111 134 135 92 111 110 104 101 76 133 81 352 214 77 66 293 63 79 101 187 60 54 142 262 424 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 136 70 58 80 66 89 91 66 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 70 151 343 270 65 64 280 247 260 57 91 73 1155 150 118 680 63 59 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 52 67 87 88 67 106 56 77 100 80 110 73 86 100 68 149 76 58 84 83 128 59 98 68 84 51 89 63 168 78 104 63 152 83 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 215 501 52 64 54 82 80 67 78 78 68 74 89 63 78 52 100 147 525 60 882 62 117 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 134 130 392 369 256 155 170 210 293 224 177 416 70 85 317 165 89 258 136 331 210 229 277 180 97 282 147 142 403 207 344 187 224 300 187 205 200 218 196 308 180 147 226 299 444 273 335 378 362 156 247 107 173 206 325 104 234 301 157 183 248 284 143 235 170 128 324 225 154 128 239 149 221 171 292 263 141 244 194 237 147 86 165 262 207 258 138 173 245 204 251 236 440 173 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 83 73 91 107 61 69 84 64 116 57 70 66 102 71 92 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 528 362 690 1024 3130 472 96 907 627 900 836 615 543 554 629 125 244 629 1885 1394 885 91 254 355 340 1481 191 800 513 224 795 2356 129 522 438 531 389 101 311 270 835 1734 141 1209 743 421 237 1084 58 812 485 505 90 860 644 157 1661 220 626 205 328 3888 987 428 96 573 2022 108 578 866 610 95 1517 467 952 431 1680 664 433 1392 320 66 679 262 112 547 819 764 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 87 86 94 75 96 75 54 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 433 13705 135 16321 16042 13170 16375 13682 4576 12738 2085 7769 11607 7645 5168 1864 6473 17042 2580 14923 14950 4366 16716 10586 7781 7062 4831 6264 10146 8961 12643 6869 14901 14519 4137 17238 12628 7270 8800 6033 15827 7738 1523 4340 3877 92 224 6176 12435 6269 9127 15275 10864 8557 61 9706 6502 14850 7835 8952 3253 7448 2383 16797 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 175 285 210 188 2086 867 801 66 151 95 386 356 364 214 64 317 122 89 62 370 532 83 164 84 1896 908 254 177 78 95 91 1579 75 163 61 110 972 104 98 56 111 84 195 98 108 89 1353 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 177 137 167 221 152 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 144 94 93 60 73 154 150 118 57 117 178 141 90 66 128 122 65 56 62 80 59 96 106 250 109 54 215 85 159 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 259 213 174 335 111 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 132 117 86 75 61 62 96 95 86 64 89 85 138 54 69 73 59 73 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 103 80 270 253 131 182 234 186 665 321 234 114 207 136 194 304 311 212 107 166 94 164 418 55 335 128 87 287 258 190 140 112 140 262 140 158 305 292 313 234 326 415 331 56 247 109 149 258 162 217 404 165 222 107 124 81 236 151 100 218 89 328 178 420 425 235 362 103 253 106 159 195 197 253 114 208 158 115 136 348 554 166 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 78 425 147 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 120 722 618 68 78 94 67 59 59 122 104 84 133 113 86 346 1060 57 65 114 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 183 86 79 88 129 141 54 56 110 146 110 64 90 100 202 78 60 63 68 79 58 58 88 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 96 155 95 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 81 855 961 68 150 118 111 188 72 164 106 55 59 140 194 135 64 93 77 173 87 184 64 82 87 59 459 1026 113 121 218 80 126 167 80 56 203 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 123 93 67 191 54 163 139 75 228 217 75 55 157 198 151 71 85 108 185 62 110 222 94 62 86 99 117 99 108 61 80 111 113 311 148 164 86 65 185 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 148 150 1012 515 1007 212 488 388 309 270 200 881 129 89 552 160 90 277 100 540 500 314 300 218 175 776 141 268 962 475 921 185 359 732 299 436 342 499 164 879 519 129 607 481 842 434 508 553 871 426 349 104 237 351 915 189 312 248 484 452 399 432 161 353 295 360 872 425 248 274 328 242 523 167 761 267 241 573 194 387 178 59 207 434 159 289 230 165 350 471 325 284 824 245 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 5062 9506 13276 11881 1722 13974 1191 12233 14329 13416 14194 13146 7699 1542 10928 2757 10277 13042 11969 10420 5645 9970 7691 4379 5981 9786 3257 9850 13920 5908 11023 10526 4264 7237 13064 5564 11275 10352 5477 9484 13360 8455 5851 6530 13393 12869 5379 14325 2520 13944 13229 9776 12782 14249 3710 13422 4790 14208 4571 7326 1125 2387 8437 13544 3340 8287 8924 12858 12041 15082 14048 868 10081 5502 13015 11420 9126 9031 11264 9127 4201 12678 10183 6055 14314 13322 13395 13257 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 92 63 196 83 76 234 138 124 159 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 69 63 69 379 60 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 164 107 178 192 54 178 86 301 120 240 66 65 182 159 191 109 152 194 64 135 239 86 62 88 63 101 85 134 139 71 100 88 69 295 160 172 82 76 114 76 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 519 360 276 1189 442 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 1008 648 93 133 61 68 167 137 64 114 59 60 127 103 56 668 1773 74 68 81 518 121 57 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 134 62 143 127 56 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 74 293 231 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 226 1650 812 2177 217 859 524 591 412 370 1729 183 161 1076 287 146 464 240 864 988 467 461 198 180 1354 307 243 1887 813 2002 322 455 1392 428 617 479 799 313 1597 829 188 1035 901 1635 875 811 925 1405 878 521 233 389 593 1586 339 449 395 857 793 733 624 292 461 365 689 1927 735 238 360 496 366 1080 332 1405 429 389 1046 334 557 297 185 359 725 228 548 182 373 523 796 466 448 1663 429 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 56 96 173 131 109 73 73 88 60 78 177 134 137 134 96 89 130 151 208 95 144 74 91 145 66 112 80 103 70 162 108 105 144 162 142 98 143 120 84 67 61 139 51 115 93 71 79 90 73 65 121 80 59 90 81 66 137 64 130 105 124 76 104 70 60 104 84 73 138 73 82 87 109 64 176 87 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 383 173 200 558 147 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 145 62 126 282 184 199 248 91 296 138 125 140 112 124 243 55 127 284 73 91 61 121 117 203 181 112 83 59 56 305 135 148 95 121 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 753 712 3048 1041 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 168 106 120 506 144 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 120 91 69 167 125 166 160 155 169 67 121 85 101 68 72 187 74 205 81 63 74 90 65 102 81 223 81 110 99 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 100 120 92 61 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 54 80 109 65 97 56 67 80 74 66 70 61 84 73 66 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 138 87 104 52 83 125 65 74 88 85 72 110 59 61 87 96 93 54 118 87 76 118 68 82 65 87 91 63 53 73 116 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 87 385 119 219 74 89 70 97 56 134 53 149 82 195 151 93 171 725 108 207 77 103 111 160 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 186 111 140 97 128 109 66 88 143 155 61 97 64 71 84 86 52 58 71 90 75 73 52 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 58 54 52 58 50 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 66 54 58 59 57 58 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 156 200 184 158 142 170 149 96 247 103 160 151 110 251 172 920 485 106 121 460 300 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 103 112 97 143 80 136 116 177 84 90 69 69 83 107 107 150 80 94 92 119 121 185 67 114 121 109 89 124 87 54 119 160 181 100 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 66 54 59 66 56 56 65 59 73 74 56 68 55 68 64 71 81 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 756 819 920 989 749 877 795 592 844 758 641 1058 604 732 1081 711 721 720 729 994 786 829 845 693 749 870 690 680 1101 778 954 718 686 864 831 792 763 846 729 871 769 756 845 964 1225 712 1014 1097 965 737 1010 734 860 746 1017 743 766 999 722 852 781 873 780 801 666 609 451 847 937 612 761 897 825 727 861 911 705 760 679 932 660 664 820 762 730 944 609 719 744 756 1013 798 1102 790 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 76 70 71 54 67 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 74 64 81 62 86 105 62 57 74 73 63 74 74 70 63 90 69 141 78 65 76 75 68 76 62 74 87 66 63 80 60 61 69 96 79 65 84 74 57 84 62 67 104 64 94 72 79 51 65 69 68 63 78 78 79 72 72 89 69 56 77 77 61 61 80 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 62 69 61 86 102 72 89 93 71 60 78 76 110 63 117 129 117 80 73 61 90 87 88 82 54 61 95 58 75 63 115 130 75 64 65 116 101 76 159 76 88 61 105 67 161 119 99 86 87 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 139 71 785 246 514 228 93 182 232 102 79 108 193 102 180 87 217 334 173 59 251 252 83 65 116 126 385 135 97 338 118 152 152 143 73 118 70 237 194 94 259 167 90 461 1261 230 420 149 180 164 751 75 137 84 106 246 71 96 273 224 367 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 78 70 64 107 68 61 66 67 82 60 63 78 97 70 76 62 71 71 97 78 82 78 68 64 95 110 70 92 67 60 92 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 178 244 84 238 143 220 155 257 157 271 157 182 100 115 200 180 151 187 126 241 158 333 254 271 236 265 172 229 236 261 97 75 306 250 204 158 260 230 192 247 248 178 162 187 342 155 251 260 335 153 155 93 133 89 259 105 273 220 302 151 245 269 97 395 269 150 59 110 223 305 189 176 191 129 224 138 85 184 93 276 148 104 128 105 182 171 265 128 238 325 686 297 308 123 2063 1033.7200000000 88 2063 5 5 1033.4000000000 1033.8400000000 0.4400000000 16 7077 1.0000000000 1 1 1033.7200000000 70.4000000000 5 20 70.4000000000 False False 56 56 88 85 67 2064 1047.8800000000 88 2064 126 92 1043.0200000000 1050.9400000000 7.9200000000 20 7053 1.0000000000 1 1 1047.8800000000 208.3369565217 92 100 208.3369565217 False False 211 167 214 192 786 184 115 1393 107 122 135 144 87 128 221 217 198 220 163 203 158 121 231 164 143 154 78 160 169 155 67 119 151 120 130 198 187 104 147 258 176 156 167 168 180 175 246 145 201 156 180 56 156 184 209 130 177 190 171 121 225 172 113 315 143 534 783 137 145 154 200 219 151 180 228 1302 158 188 187 162 84 162 188 204 131 146 237 237 100 111 135 171 2065 1054.9600000000 88 2065 12 5 1052.7700000000 1056.4700000000 3.7000000000 20 7052 1.0000000000 1 1 1054.9600000000 100.8000000000 5 100 100.8000000000 False False 105 120 102 81 96 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 36129 36421 55 60 64 87 68 63 28424 54197 40466 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 86 100 163 147 184 60 165 159 138 60 112 152 100 74 129 88 150 72 171 175 104 70 134 100 134 165 99 101 154 149 89 97 159 100 107 155 137 118 121 161 77 139 144 164 72 102 55 135 167 128 80 104 59 176 127 73 290 89 83 134 82 85 89 65 117 122 99 94 103 68 80 72 130 143 111 78 169 132 132 157 122 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 155 225 63 67 59 64 53 149 65 56 70 84 58 55 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 106 128 335 247 1973 113 177 945 195 217 168 264 159 58 267 143 98 143 125 99 157 218 108 79 124 143 164 301 140 241 116 97 126 235 93 170 94 111 331 96 77 254 221 284 208 181 263 378 85 180 127 296 197 333 165 127 262 69 150 82 226 133 185 201 937 2376 273 146 211 195 100 224 136 150 238 1116 124 157 219 74 60 133 203 104 197 82 81 98 162 242 115 278 119 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 795 736 2238 1796 1992 1071 2440 1304 766 695 438 1053 2423 2161 1392 1305 2645 1335 2088 1970 1115 1164 1981 1005 959 2088 2431 1502 381 2034 1467 1295 3008 348 236 2073 2071 1206 2204 2224 965 1156 1238 925 1095 2737 2002 1012 1720 1410 756 1666 225 1403 2429 1885 868 826 1486 736 2905 887 1996 3559 2475 1474 2613 1494 1721 3082 1451 871 1057 563 1246 1449 1904 619 1337 1144 698 1926 1079 1395 1313 1659 2149 841 1307 2372 1408 438 505 806 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 406 155 140 420 202 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 182 324 67 267 62 131 86 106 108 178 268 364 197 61 258 90 79 80 154 79 201 262 89 160 97 280 75 128 195 127 117 138 70 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 1073 856 1533 416 1402 394 2528 1804 123 122 259 277 2018 1985 260 1107 861 1034 1460 851 1603 128 592 871 1496 2078 888 961 147 1987 85 487 1433 221 470 1678 1294 779 725 663 3223 581 1178 273 104 735 493 115 335 1447 220 857 209 878 633 2125 374 71 1894 261 1167 822 1926 1086 812 2254 391 1326 345 3759 1120 178 714 1373 1185 132 1713 1692 821 415 1458 1573 264 1480 1104 541 941 2228 967 914 226 386 112 497 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 70 156 66 150 252 64 71 112 138 56 78 70 69 193 72 255 166 67 288 90 103 61 63 65 162 81 137 62 90 67 117 72 88 118 65 64 76 76 68 53 187 107 102 194 84 113 70 67 74 60 119 76 119 151 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 61 75 69 257 132 51 107 69 81 70 70 74 80 61 71 62 65 71 59 59 70 74 85 76 71 66 169 60 66 62 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 761 1034 1138 1476 485 1321 1680 1273 958 1113 1645 89 110 1494 537 898 952 253 102 603 1108 647 1297 228 160 259 1284 1407 103 247 337 107 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 72 63 81 51 87 79 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 3515 386 6561 5128 184 1367 96 133 1546 1522 813 1127 138 80 4261 6312 1328 3939 2238 3743 876 442 2357 1431 153 1947 5446 2047 2095 2085 1773 1455 3098 2250 1081 2181 3410 1067 3091 6594 143 2324 3404 4252 500 3544 1868 808 3390 4003 1309 2050 2936 4637 3755 144 4599 1070 2957 836 2692 529 221 2116 5646 191 207 2182 1287 2946 4117 714 250 612 2046 4728 187 2710 3695 1727 611 92 581 4469 2593 2982 2021 243 4158 3304 157 690 551 592 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 58 63 76 83 62 58 73 69 60 95 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 60 400 202 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 157 52 241 341 327 99 73 62 111 213 188 158 398 420 419 362 532 347 349 278 96 174 164 93 226 438 105 543 344 137 182 387 374 299 133 280 323 258 318 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 6850 6417 13291 13488 11035 9748 9142 6826 10400 8054 7068 11985 6134 5793 14356 7401 6944 8525 6763 13049 7961 8155 10012 6523 6328 10193 7274 6502 12407 8713 12057 7079 8435 10687 10028 10993 8455 8755 6818 12981 8203 6669 9262 12177 12281 13225 14312 12997 11782 8095 12036 6538 10114 10928 12220 9427 7862 9029 8800 8163 11479 11748 8103 9634 7690 9572 14459 11742 6847 7129 10387 7284 13230 6857 10503 9714 7479 8932 6649 8056 6597 6194 8222 11197 6821 10086 6231 7649 7971 8731 9876 7960 11768 8280 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 82 194 77 67 56 67 62 108 56 76 68 226 106 121 59 86 60 87 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 843 4176 1769 1347 437 8622 196 11959 5088 6315 7335 2871 1156 318 2175 841 2465 4176 6419 2672 1519 2661 569 1109 1105 8807 913 13275 9062 1899 11073 6761 443 1209 3707 742 2341 2473 1489 1809 3872 9209 757 1263 7842 2420 1371 6655 526 3794 3515 1471 3821 5720 390 5509 777 5306 1533 1488 415 2478 8006 629 899 5032 4233 4028 4650 4995 165 1721 847 5431 4080 7561 1019 3360 2746 586 2859 1172 733 4067 5218 8807 5583 2085 1255.5700000000 88 2085 7 5 1255.2700000000 1256.0000000000 0.7300000000 71 7087 1.0000000000 1 1 1255.5700000000 133.0000000000 5 50 133.0000000000 False False 149 53 143 250 70 2086 1259.3600000000 88 2086 94 94 1259.0100000000 1259.6800000000 0.6700000000 72 5975 0.7586206896 13 29 1259.3800000000 949.4968354585 94 100 3164.2553191489 False False 2438 2188 4498 4081 11565 1910 2798 6327 3307 2802 1960 3392 2072 2129 4304 2605 2337 2983 2281 3972 2123 2512 3205 2418 1835 3479 2472 2322 3592 2705 3476 1996 3171 2801 1947 3490 3388 2441 2464 4253 1952 2396 2797 3630 3501 3777 3690 3181 4145 2478 3052 2163 2227 2630 4021 2305 2840 2980 2648 1907 3315 2852 2254 3725 2915 6675 13206 2986 2310 2683 2977 2051 3111 1830 2804 3397 9343 2946 2341 2517 2028 2053 2057 3376 2280 3731 2289 1817 2995 2843 2950 2523 3389 2512 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 75 163 117 377 552 205 75 244 523 124 409 227 67 87 221 187 312 116 416 540 242 528 328 343 242 97 174 664 72 137 94 277 64 166 432 85 95 491 111 202 107 79 150 137 309 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 86 94 102 70 57 151 152 288 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 249 578 1591 730 2329 428 707 586 413 402 277 1091 423 388 1241 227 194 451 157 721 672 519 285 484 579 286 584 366 1037 229 1705 763 815 495 667 875 931 226 210 766 358 212 741 956 383 1149 792 969 329 701 1137 557 886 1051 568 569 513 260 296 590 615 639 460 409 670 802 2409 973 766 831 724 834 1619 451 446 667 1412 605 602 1117 178 360 349 978 186 677 256 255 1119 237 363 773 434 829 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 62 101 123 116 171 300 115 396 393 356 416 337 152 238 157 84 198 156 107 50 62 139 118 684 64 441 199 94 425 151 151 72 111 139 156 192 243 297 118 456 206 97 638 337 192 184 193 336 166 80 96 102 132 75 117 102 298 133 160 86 200 182 261 79 178 105 402 74 175 157 113 170 68 81 79 343 470 123 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 164 310 369 253 129 67 375 68 491 345 190 330 279 54 142 59 450 63 172 372 91 239 149 319 177 176 403 185 72 85 319 333 423 142 79 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 76 83 4694 281 2710 260 273 349 206 96 85 99 84 93 333 70 80 67 62 80 383 349 306 320 309 61 63 68 82 162 91 371 153 114 275 277 84 93 180 192 59 187 121 76 2074 3375 60 267 76 327 91 198 90 237 2449 77 324 64 364 65 106 80 154 84 140 161 243 112 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 130 55 201 253 166 122 116 63 92 313 177 98 208 117 78 108 275 225 127 195 165 69 68 61 76 69 150 183 217 67 194 240 126 201 167 102 239 267 106 216 70 67 162 74 121 243 142 77 150 128 112 67 90 218 67 172 162 208 198 160 96 50 122 75 92 313 123 89 104 171 73 206 116 57 202 152 85 73 61 100 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 117 181 235 278 76 340 69 360 161 116 203 175 98 122 152 168 331 239 191 156 132 188 61 253 480 213 72 441 331 233 106 184 106 120 85 63 141 403 490 264 304 338 164 277 158 210 227 86 265 185 186 255 68 241 82 135 76 194 268 222 90 344 228 192 293 299 304 92 150 83 243 102 223 274 116 231 143 192 210 236 140 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 62 58 83 50 68 55 78 91 90 60 74 70 62 102 113 104 65 56 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 663 383 248 476 332 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 55 137 126 1018 472 178 358 283 53 107 78 259 339 60 126 77 117 368 109 569 1210 561 644 176 91 187 110 105 60 429 219 109 244 311 122 69 271 335 110 198 70 465 75 363 299 564 170 71 75 125 123 325 215 487 412 85 211 66 143 235 168 115 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 84 243 130 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 132 150 62 60 59 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 68 69 94 57 59 76 82 86 78 77 58 65 68 53 60 55 66 93 77 69 67 57 134 56 63 79 75 103 79 67 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 2121 116 1037 62 250 173 72 52 57 246 109 86 74 58 81 363 132 94 85 1198 2054 168 64 120 100 1031 95 142 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 56 74 68 189 131 113 165 80 84 207 163 156 136 277 164 487 408 97 180 124 199 80 204 175 331 268 230 79 119 102 385 68 164 170 99 89 184 332 121 131 99 210 211 410 104 274 157 76 150 119 497 198 127 65 295 87 473 123 79 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 107 76 123 181 228 184 138 89 150 207 244 221 122 304 101 135 434 378 70 191 172 254 155 292 178 199 214 170 267 84 267 229 98 183 201 81 319 122 138 256 213 160 205 323 149 158 129 119 61 183 217 360 187 329 157 118 232 126 517 266 144 78 360 79 341 191 98 174 134 122 107 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 79 114 84 94 488 182 173 303 198 93 137 183 144 130 125 76 82 64 123 148 134 170 82 110 139 70 76 146 116 221 144 88 144 168 94 177 77 55 125 105 109 116 286 62 141 217 118 75 131 65 116 83 128 168 108 226 102 128 99 147 111 73 58 252 366 129 74 92 144 170 158 92 140 226 66 112 148 123 156 99 125 82 110 187 88 137 156 149 208 138 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 124 71 318 274 391 101 202 116 341 184 88 266 299 61 266 104 114 123 231 226 75 175 177 419 107 146 140 123 201 101 87 330 94 182 332 176 173 253 120 171 97 299 90 249 182 291 279 242 183 133 107 114 160 77 128 213 154 294 265 129 110 204 108 60 256 201 174 280 273 297 60 326 177 292 103 216 127 66 117 111 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 55 71 107 93 114 95 114 99 133 108 85 164 119 103 107 59 82 82 108 69 127 62 53 101 88 74 162 60 163 138 75 126 95 55 62 96 76 102 70 116 131 57 111 135 77 80 123 58 101 100 109 94 96 101 89 94 73 113 106 60 87 125 55 102 74 70 114 111 108 71 99 81 128 70 94 108 70 99 53 66 109 83 83 107 136 97 81 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 2175 287 160 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 101 78 62 61 63 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 166 191 193 206 325 237 213 227 314 245 222 317 137 189 176 131 90 139 160 118 202 268 132 142 196 139 150 126 360 148 361 282 128 284 282 136 91 244 129 169 230 115 216 226 384 127 167 276 160 139 289 224 263 218 196 168 182 278 133 256 125 201 210 120 128 314 320 105 254 120 84 274 239 222 197 197 174 127 91 283 185 268 172 186 126 147 205 172 161 221 247 267 253 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 4120 1280 4907 4706 115 371 75 332 1032 947 220 240 302 251 178 308 2039 1098 676 505 1206 172 163 1785 185 448 283 247 533 936 85 419 1640 366 189 159 188 333 919 770 108 200 275 2061 815 245 415 242 239 950 113 1638 139 299 101 68 313 216 431 1276 197 262 375 768 411 909 1116 793 436 197 590 1976 3234 169 215 229 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 57 77 69 131 52 66 301 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 1538 318 3247 2489 513 966 308 1030 861 337 777 4097 2114 515 2945 1347 3797 322 365 1595 1559 1336 1698 2478 611 1786 1166 541 2836 1830 609 1028 1465 490 1334 3430 2382 2980 1622 378 1328 1393 761 3666 2774 497 738 999 1401 1553 1254 885 834 497 1310 288 2314 2229 340 512 1717 823 966 1614 761 224 1073 987 314 2123 1102 729 213 370 1466 867 1495 1107 77 2333 2011 93 627 463 324 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 333 255 231 396 199 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 81 103 109 99 114 55 55 120 69 104 71 81 80 105 76 79 52 88 85 68 95 79 108 66 67 94 68 90 67 79 121 61 105 82 73 75 73 65 60 92 61 75 64 59 75 88 53 76 88 71 72 202 76 74 62 60 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 87 93 461 142 131 220 66 251 250 224 78 215 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 74 146 136 58 87 73 100 114 68 184 111 124 99 131 103 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 81 157 110 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 136 498 545 691 650 125 357 407 187 120 213 211 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 265 234 301 194 8457 316 4222 470 172 116 214 348 302 60 91 84 108 134 203 75 102 347 117 136 137 129 57 62 377 176 77 81 146 276 98 270 118 214 400 142 182 169 364 192 303 205 68 224 2483 5744 70 137 199 210 56 188 179 316 3067 89 141 101 71 173 63 206 121 96 204 110 96 90 306 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 424 351 1067 1030 1135 1728 1492 762 1076 1762 801 282 1053 440 980 486 648 1692 948 175 295 551 695 2639 505 2170 1171 646 2196 998 432 1262 538 901 1382 129 689 948 1124 931 574 1081 1096 1614 456 1412 321 1184 816 1441 730 1000 458 912 397 556 785 679 1210 881 467 982 911 288 588 825 1016 1267 941 1348 382 836 1186 640 1867 265 210 762 466 148 721 1022 563 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 324 180 118 302 157 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 83 194 177 459 381 99 161 81 103 332 175 237 77 109 182 164 72 175 100 177 66 62 76 90 109 78 149 207 270 115 193 255 88 137 149 130 217 112 121 98 118 167 140 83 84 97 74 56 104 376 312 505 128 180 128 71 85 93 207 131 90 137 66 119 132 115 181 163 75 99 60 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 509 302 65 80 55 65 71 57 65 61 69 53 62 261 483 80 53 64 244 63 75 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 75 60 50 64 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 1051 1092 1427 2181 1726 783 830 1153 900 768 1568 1227 308 958 176 343 995 544 452 353 133 612 295 405 1185 202 1187 762 193 1193 693 103 345 731 363 552 155 587 416 1164 562 69 220 2448 942 326 765 97 935 420 424 847 2039 87 444 167 1189 202 518 762 1525 380 544 448 549 254 1157 1181 1090 997 310 323 656 1233 440 439 438 472 595 385 1229 333 288 1663 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 159 224 103 152 282 121 269 343 191 200 181 193 266 240 119 153 163 272 186 53 192 122 112 157 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 123 847 198 1256 376 290 1468 420 91 171 287 93 71 79 1490 68 1474 916 162 1427 84 69 249 64 65 127 191 1144 116 124 902 494 243 119 80 733 58 59 115 222 75 682 58 69 66 921 110 407 65 100 103 565 103 143 122 95 476 790 57 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 398 615 124 135 256 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 358 361 265 371 352 364 289 71 131 74 59 144 370 353 468 79 520 123 66 54 168 233 418 325 428 387 128 355 472 70 98 273 144 153 467 96 66 77 278 448 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 2228 3007 2451 3611 211 168 2785 608 1339 133 79 1209 596 3614 1825 783 3490 293 76 155 1476 1653 296 288 3130 2858 989 312 211 143 2488 318 889 234 1309 451 355 2450 64 269 257 58 145 2233 3730 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 551 358 685 755 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 83 148 123 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 900 174 89 241 75 66 63 230 168 559 131 140 239 120 231 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 2074 3006 1343 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 2249 3142 580 1325 3231 209 70 312 88 214 152 59 1627 79 3823 3134 179 3183 83 66 111 66 85 81 162 179 1311 213 2235 1348 296 131 999 129 1889 121 66 3028 309 342 170 152 1207 70 153 282 213 754 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 85 66 59 75 76 52 78 66 57 55 61 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 192 183 121 189 52 125 53 69 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 80 68 64 66 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 510 418 652 797 159 606 92 108 876 613 536 392 71 970 351 124 752 169 402 374 599 592 462 415 255 381 341 985 160 924 601 260 896 652 264 356 204 487 622 393 463 369 685 724 144 330 931 831 248 714 324 631 370 398 73 586 694 258 512 187 567 257 529 132 141 494 397 301 533 488 716 655 676 654 71 427 398 434 410 77 541 504 407 535 333 523 612 364 579 653 938 496 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 87 104 170 92 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 10266 4610 64 60 147 131 83 116 119 141 63 2882 7522 77 72 3577 58 168 63 54 101 107 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 83 73 57 59 89 92 84 72 68 87 69 82 68 71 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 1541 75 69 69 63 75 67 77 69 1438 2693 59 59 1781 62 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 89 98 95 506 110 186 218 171 383 109 88 51 66 153 84 90 123 275 162 90 208 116 93 137 73 127 59 102 65 115 147 123 144 91 272 97 263 117 141 131 74 266 105 75 191 82 110 217 81 67 135 98 66 184 192 111 149 222 113 108 414 152 77 110 120 68 108 96 157 180 300 193 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 53 123 61 77 69 74 87 83 60 93 60 120 80 63 109 70 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 922 531 76 61 605 827 455 60 54 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 246 190 447 411 16150 9899 105 99 58 81 223 67 190 164 219 180 74 68 67 62 139 231 166 105 81 109 127 95 58 183 110 269 95 9035 14056 128 113 152 9608 205 89 195 227 85 104 135 357 494 68 62 280 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 91 279 166 165 214 76 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 60 64 106 74 293 164 72 125 60 129 86 55 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 2268 1088 4415 3596 844 1006 600 852 2518 1144 882 6970 4180 1624 6024 1805 3136 826 5355 5771 4650 780 2457 4626 4134 2208 1835 1521 765 2726 1838 4907 2692 5349 894 5401 6316 309 4519 5314 2073 4578 3488 6586 905 6676 2949 2125 2702 2630 1621 5949 1995 723 2869 5417 2304 1047 2435 5004 410 1088 5370 838 3198 5417 5870 555 580 2623 1166 585 6431 4481 2414 956 5006 6154 1611 5969 1283 486 4375 3341 919 724 616 821 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 1696 4907 3085 3387 199 3146 217 2715 3090 3199 2772 3930 2606 64 2638 1395 2682 4682 4175 4853 3730 4777 1252 2136 1477 2921 1160 2809 2697 2490 2747 3711 224 2098 5138 1704 2781 4940 2606 2497 2906 4134 269 4056 2889 4242 2122 3013 176 4010 3168 2113 3477 2887 178 5254 989 4873 1887 2148 90 285 4200 3182 164 1734 4320 4333 3174 2983 3000 149 4999 1671 3086 4366 4889 2305 4194 4782 747 5422 2042 1703 5234 3260 2724 3210 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 4465 2842 3040 4026 2891 2736 3338 2468 3096 2148 4728 2258 2800 3094 2129 2699 2675 4864 4246 3118 3748 402 2124 3600 4383 3340 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 637 265 1122 552 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 107 81 126 116 1937 66 643 196 184 221 124 181 58 108 98 131 148 145 131 56 64 66 461 121 77 281 324 135 61 63 172 199 67 136 174 128 165 83 305 56 155 187 83 97 102 70 209 1234 176 60 183 136 199 168 112 90 522 177 102 102 85 54 122 66 140 119 95 106 239 330 88 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 1268 5301 2007 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 230 295 825 364 344 1084 2498 12227 8653 5062 6733 408 147 2953 223 393 413 68 65 98 100 538 162 1747 12486 159 866 405 299 2213 382 282 403 175 297 541 91 2125 2417 907 78 275 67 7717 4450 359 3744 217 10959 586 280 917 8730 320 97 79 364 221 586 1172 67 215 203 467 197 229 2823 1127 563 135 101 273 10085 234 89 398 547 125 229 253 566 325 216 5897 7081 417 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 65 76 90 74 90 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 100 191 476 148 1614 221 1251 1562 8086 5495 3480 4335 223 78 1797 84 247 259 57 318 73 1130 7860 86 506 252 151 1268 175 172 229 150 134 279 1332 1516 525 157 5300 2693 201 2508 114 6969 382 139 539 5304 226 205 139 309 1051 1897 148 117 295 141 104 1740 784 339 774 160 6788 117 209 350 61 136 144 296 183 144 3708 4424 234 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 60 3554 3027 57 2445 4210 112 1691 76 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 396 320 334 463 264 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 170 177 423 231 2725 167 1723 1154 6284 4568 1493 3770 162 83 1510 81 134 184 64 53 67 183 200 182 698 6492 342 198 88 961 247 214 113 75 122 249 145 997 753 538 77 126 3233 2013 135 1528 255 5546 178 112 589 3649 216 66 195 457 1881 2934 155 302 239 98 371 1311 316 449 1197 71 134 3730 117 120 281 65 133 353 332 165 312 2948 3179 212 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 77 112 189 260 71 1650 1566 127 990 80 52 625 282 303 241 253 60 118 691 838 214 1715 1262 68 505 193 135 1509 56 127 56 125 86 174 765 262 218 123 55 74 116 55 1122 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 263 195 61 86 64 355 243 103 223 53 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 111 87 119 156 67 488 78 55 184 94 56 62 60 69 330 120 136 94 73 71 103 127 50 58 93 53 57 592 67 64 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 339 208 115 727 533 122 454 199 71 753 98 101 97 376 219 160 672 59 434 58 232 369 143 197 383 67 348 349 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 68 67 133 125 69 80 93 59 73 74 64 85 90 74 103 121 72 131 71 98 83 91 83 66 63 74 110 57 102 87 57 139 98 123 89 53 114 71 89 90 87 67 93 67 70 88 73 59 77 86 95 73 127 65 91 73 82 113 59 68 68 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 170 145 60 70 78 123 68 73 64 77 153 100 63 60 69 89 79 113 82 59 75 55 137 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 4726 243 105 102 188 81 145 234 174 207 192 122 67 225 1100 2178 150 71 1832 124 90 162 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 77 63 192 129 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 362 284 120 134 71 176 346 235 79 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 121 54 83 198 109 799 124 88 58 107 136 227 71 81 121 274 98 203 103 150 100 107 75 174 70 60 54 73 89 711 65 122 128 76 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 67 60 70 64 365 91 67 169 81 57 98 59 310 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 173 122 504 198 219 196 227 339 260 148 69 93 178 217 95 166 129 76 162 143 350 63 288 181 134 278 224 101 127 138 269 235 102 177 178 144 245 56 194 256 243 205 212 245 83 81 151 57 274 76 119 148 157 138 124 362 161 294 120 204 296 149 60 119 134 97 244 272 153 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 135 355 85 70 554 226 389 225 79 88 62 184 172 244 94 247 92 301 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 137 508 338 255 292 1271 287 2039 2214 1563 1435 379 531 273 199 352 664 1025 282 187 327 172 253 97 3219 175 1657 973 387 2326 1643 110 168 631 186 500 255 289 224 1169 862 66 203 1434 429 305 1728 1787 793 177 1370 1289 423 91 815 176 476 222 243 726 171 845 678 597 1181 1035 316 168 1970 664 730 143 913 204 55 384 144 190 645 1071 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 396 291 639 545 1930 298 1595 147 156 72 87 169 92 78 210 356 325 313 334 111 385 140 81 144 129 289 181 162 80 238 123 322 360 250 224 94 75 142 146 509 171 218 114 164 147 126 134 261 115 69 168 276 93 366 242 167 1449 2769 205 218 242 255 321 77 145 67 1212 311 116 212 370 375 199 103 239 606 72 753 147 140 138 118 276 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 81 59 400 213 155 180 307 171 65 200 65 100 58 55 157 206 79 52 108 66 77 60 78 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 93 84 122 60 94 69 83 83 86 100 75 213 78 78 89 72 106 96 134 211 64 75 68 72 74 82 108 62 89 104 94 86 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 817 1851 712 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 100 58 80 62 101 53 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 116 163 146 218 255 162 124 184 159 157 154 149 63 112 59 119 409 287 195 148 339 264 124 278 384 63 249 69 201 554 134 144 99 86 176 159 68 180 127 230 164 67 146 180 222 165 58 316 188 202 205 101 129 89 63 114 272 71 94 243 66 172 164 112 68 121 219 140 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 128 83 180 109 113 75 66 88 87 72 53 77 139 87 88 70 103 91 85 96 104 51 66 101 94 54 55 83 93 65 63 70 60 54 63 87 141 61 61 58 78 114 85 62 86 82 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 3472 5122 6913 6255 3775 1163 3423 1953 1976 1346 2011 1327 1057 125 966 295 808 5739 1673 1261 753 364 2641 1171 588 3081 344 2419 1131 662 2101 1352 277 767 6336 664 1793 388 541 899 1810 1509 338 987 1979 1295 535 1627 133 1817 1191 782 1344 1630 222 783 696 6674 417 1166 1268 3970 832 1006 208 737 1052 1110 894 1756 1291 3451 1144 568 1858 6535 840 905 1091 1041 3447 449 5231 879 1545 1406 2051 6405 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 57 84 102 239 116 188 175 157 105 146 62 103 72 62 63 78 255 186 90 64 83 101 71 112 158 164 124 85 150 96 230 66 84 124 74 80 53 56 120 63 61 70 95 82 55 132 208 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 931 80 114 55 65 82 93 95 72 76 61 76 85 819 1787 743 59 97 77 122 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 85 94 86 57 66 69 64 61 60 87 63 98 58 60 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 742 62 497 103 171 158 136 57 162 116 281 80 107 142 97 92 67 150 119 123 69 183 146 142 89 558 1068 79 105 152 75 72 79 485 131 98 171 103 100 58 99 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 679 519 1404 2185 1104 1946 7483 6673 2386 951 651 824 174 542 1114 6779 5310 3813 619 997 423 8202 205 2177 1160 333 1999 6402 4911 943 4331 278 408 619 3110 7719 5195 2136 923 247 7906 6429 1056 5219 2986 1843 5154 471 1355 343 1407 107 4380 944 3871 6286 1064 1748 2093 6451 4062 7340 864 5033 5396 2176 5481 593 1512 149 1335 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 133 68 115 53 69 55 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 72 127 144 139 120 97 89 58 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 61 176 270 754 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 77 149 117 91 60 84 87 104 70 70 180 112 129 75 98 81 98 93 107 60 64 139 76 147 92 85 94 90 83 101 90 104 72 68 87 77 163 81 127 140 125 84 56 74 88 90 106 128 70 93 74 93 85 76 112 81 60 68 67 70 56 70 70 55 104 71 104 72 63 96 71 75 72 79 75 100 80 165 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 181 154 264 435 200 82 271 375 318 353 250 231 268 121 276 728 579 362 130 128 125 620 116 321 194 125 332 906 65 186 204 229 156 117 118 353 690 103 397 334 211 138 430 336 200 192 50 349 264 80 683 120 274 79 151 87 439 204 62 232 770 81 232 398 266 559 197 407 170 636 292 287 579 240 302 111 236 329 252 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 79 57 60 83 56 63 257 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 5644 64 7122 6465 5489 7118 5831 1866 5173 832 3178 4742 3178 2013 756 2612 7295 1026 6433 6111 1738 6826 4328 3116 2896 1963 2545 4050 3598 5086 2806 6449 5783 1702 6735 5190 2889 3577 2639 7035 3146 630 1771 1588 2492 5112 2586 3684 6219 4311 3479 4007 2681 6123 3238 3541 1320 3021 924 6738 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 156 836 69 1514 883 698 3536 1324 252 965 108 351 532 299 237 91 508 1967 128 1750 967 207 1522 450 354 321 216 445 712 421 547 299 3185 1208 162 1133 738 368 418 259 2767 355 183 158 91 163 280 680 316 387 1496 526 402 438 319 816 356 425 155 337 104 1987 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 96 619 221 239 108 103 110 71 82 149 75 528 272 475 68 291 382 640 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 163 152 110 238 69 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 85 89 74 88 82 73 295 148 101 95 58 86 175 124 76 86 167 140 110 108 81 82 103 76 108 126 116 105 133 173 152 129 114 71 93 169 63 87 56 116 61 89 53 130 67 197 198 104 160 53 117 59 101 81 112 88 71 66 142 196 88 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 157 176 100 175 153 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 146 247 55 59 105 335 83 150 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 82 116 77 124 126 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 95 89 117 81 80 72 66 68 88 114 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 56 77 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 56 260 277 201 70 163 87 74 62 58 234 67 134 66 164 119 90 96 76 215 50 229 128 233 117 193 74 116 80 143 205 132 172 138 234 102 168 135 232 110 90 76 102 243 64 96 70 118 116 127 117 76 91 86 213 123 78 59 112 59 158 183 72 161 76 120 111 79 64 86 129 82 61 214 87 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 3074 5837 8547 7282 1128 8897 707 8489 9304 8569 8962 8432 4820 946 6849 1649 6430 8470 8299 6704 3620 6104 4847 2729 3637 5662 2054 5982 8991 3721 7559 5683 2722 4599 8466 3500 7246 6400 3456 5988 8384 5168 3579 4261 8873 8060 3217 9015 1525 8680 8474 6139 8106 9440 2214 8151 2901 8603 2810 4603 763 1732 5363 8689 1978 5343 5942 8746 7916 8976 8523 522 6399 3314 8614 7261 6220 5690 7232 5620 2648 8259 6738 3813 8611 8748 8650 8655 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 62 89 96 115 126 131 53 104 77 81 82 196 83 53 124 133 80 90 59 147 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 61 94 77 65 78 75 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 333 233 194 729 276 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 68 57 244 565 159 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 421 211 475 229 118 163 67 115 425 59 315 84 114 67 185 257 108 125 356 97 457 218 457 99 126 322 107 150 119 200 74 403 220 66 304 238 385 250 232 234 307 231 153 63 106 169 446 97 141 120 237 205 211 162 68 105 93 163 388 205 81 143 91 269 97 352 116 95 262 90 127 64 69 112 188 138 101 153 206 97 78 425 124 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 86 59 64 82 66 71 58 62 55 95 82 120 68 89 77 87 69 91 107 51 72 80 87 53 87 65 83 56 65 96 64 99 67 63 216 101 72 69 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 89 128 336 86 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 65 86 81 175 89 103 65 62 76 63 84 61 89 96 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 74 73 94 89 53 77 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 591 337 319 1300 387 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 85 233 62 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 64 52 57 50 72 68 54 56 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 73 150 70 67 55 75 89 138 139 140 134 505 85 170 93 81 112 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 86 86 108 66 77 58 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 169 173 197 93 160 176 180 172 187 133 119 155 146 187 201 203 180 75 187 227 184 448 50 212 202 196 231 288 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 104 131 228 268 104 274 108 69 223 310 78 182 104 127 103 166 67 137 209 126 196 56 240 271 187 128 93 283 116 195 74 100 138 128 309 115 141 66 220 94 224 243 133 109 292 139 75 72 144 60 80 203 108 218 62 95 276 360 212 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 1015 570 92 81 50 160 182 389 106 563 66 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 3923 1484 5295 7306 41988 1681 418 26438 1947 2111 1965 1288 347 427 8563 6553 2524 6488 2610 2751 1957 939 5476 4546 478 2746 7386 4448 1648 2021 1270 1286 3116 1731 2344 2744 5477 742 7206 8499 826 3350 6077 4803 729 5344 4670 1770 5873 3214 1876 4415 2559 4252 4931 437 4020 1612 3566 1771 4205 1365 461 4858 12720 20473 45351 2964 1499 3762 6350 1856 317 1559 2507 3387 33062 4681 4041 2569 643 398 1375 4841 1176 5245 4499 393 6523 6404 558 897 1187 1316 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 1393 1306 1566 1462 1502 1553 1995 2440 1408 1362 1013 1493 2028 1473 1453 1612 1380 1494 1352 1596 1352 1317 1193 1343 1447 1152 1839 1764 1383 1925 1549 1631 1318 1764 1661 1763 1495 1709 1776 1744 1923 1101 1992 1648 1684 1343 1439 1604 1414 1478 1773 1355 1371 1904 1793 2242 1454 1076 2293 1211 1463 1599 2143 1370 1451 1903 1123 1992 1347 2601 1821 1373 1653 1984 1491 1416 2075 1847 1711 1762 1473 1202 1388 2076 1546 1282 1664 1938 1764 1793 1432 1472 1551 1656 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 1584 1811 3096 3198 1993 1679 2010 1760 2856 2722 2087 2741 1691 1533 3329 2004 1961 2444 1741 2945 1451 3121 3064 1886 1876 2409 1466 1453 3124 1907 2880 1957 2567 2397 2012 3227 2497 1676 1754 2967 1660 1814 1847 2693 3399 3583 3151 3406 2715 1641 2216 1686 1893 2081 3081 2915 2986 2941 1721 1801 3167 3029 1149 2806 3199 1936 3317 1948 1864 1722 2780 2057 3374 1846 2428 2711 1641 1832 1552 2264 1688 1597 2106 3099 1604 3024 1458 2180 1415 1982 3219 2453 3421 1803 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 299 461 694 1491 449 383 527 306 618 583 285 694 251 232 1266 378 287 658 288 1189 307 942 987 463 416 753 321 385 845 512 688 213 837 610 371 897 741 474 347 753 512 333 391 854 832 1699 1288 949 746 340 557 219 281 332 771 378 671 729 532 348 1237 948 274 1151 529 361 1161 470 402 525 480 343 1346 258 669 712 127 409 238 522 322 257 305 435 324 1347 432 386 491 572 1564 742 833 370 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 79 112 942 1962 307 143 524 633 242 91 722 179 172 1904 195 147 609 129 1296 113 567 1004 171 94 667 102 140 948 212 857 129 554 380 131 950 662 202 131 841 168 117 227 845 707 2346 1818 923 595 104 446 151 113 267 814 366 374 603 209 121 1280 830 200 1117 213 191 682 465 131 210 268 104 1830 112 512 811 250 145 179 94 205 132 358 87 1867 85 245 262 169 1204 395 714 289 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 1716 806 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 465 445 723 290 3439 256 7815 964 502 595 482 159 94 74 66 109 364 245 267 128 100 261 142 87 132 621 101 461 273 161 701 409 216 176 464 98 104 151 117 103 446 456 241 199 713 237 242 582 71 836 597 215 364 707 317 186 361 84 105 439 17367 383 256 93 144 158 233 478 478 637 10120 307 296 287 371 130 266 604 122 77 214 151 218 472 691 342 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 241 188 264 258 122 185 63 231 194 153 157 241 79 295 173 229 165 150 245 180 167 266 167 177 179 170 99 247 129 195 174 127 202 198 306 139 211 318 159 201 165 213 312 235 288 220 307 234 227 76 184 190 296 72 196 287 70 207 164 170 55 238 80 137 113 83 184 250 144 215 288 168 135 322 154 180 199 218 178 65 158 167 224 297 137 162 246 103 248 161 266 205 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 3405 538 5053 2854 4688 1261 4375 2009 646 388 1020 2571 3542 991 3261 1020 1942 895 227 1029 707 264 856 3130 1241 934 1121 2386 1559 1360 1981 397 1603 1533 935 1624 3289 99 1921 3092 2599 263 2656 604 648 2490 3036 592 1786 1244 2777 1930 2646 841 2962 400 1060 641 937 2231 2876 6434 1496 1152 1677 2254 437 203 475 1454 2501 4792 1900 2185 716 586 272 2457 1511 1378 1113 178 2574 1716 71 471 558 843 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 81 69 135 87 353 87 73 62 53 57 70 88 62 115 86 98 56 73 119 50 66 119 66 63 691 86 108 99 58 311 53 91 148 96 146 87 92 91 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 209 244 372 325 238 178 541 504 410 191 315 55 390 228 177 333 136 276 224 319 208 229 213 199 178 149 640 108 341 173 274 482 408 271 364 259 241 224 210 168 197 478 286 325 214 328 254 151 394 175 269 188 380 66 293 369 243 252 187 354 52 135 228 115 1221 240 171 249 260 219 477 291 326 361 458 238 223 265 232 94 215 278 186 233 162 261 275 181 358 419 506 284 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 176 187 564 551 641 155 120 328 413 293 106 494 528 177 188 349 98 308 348 395 226 107 253 154 132 419 199 398 126 211 339 123 218 411 197 242 493 154 210 235 566 486 426 371 512 513 284 159 123 257 511 64 193 434 203 265 217 461 279 262 353 765 301 109 182 183 214 421 149 388 505 452 202 227 192 146 88 171 197 182 408 129 161 212 173 367 248 455 253 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 63 55 247 118 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 202 205 580 475 536 283 651 418 202 194 112 275 638 568 343 324 768 370 498 501 311 321 535 295 622 594 607 404 88 551 397 311 805 101 571 568 326 617 613 574 307 290 231 307 759 533 226 456 384 202 458 65 355 653 510 250 196 437 201 794 233 559 939 663 392 816 371 529 1012 368 228 541 174 325 373 530 119 304 269 195 529 271 368 373 479 548 644 370 610 522 128 136 208 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 196 122 231 967 115 852 143 228 86 175 685 703 107 1133 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 172 306 68 159 85 631 1360 512 694 746 213 1012 200 198 304 88 152 174 346 490 228 203 307 70 362 383 640 629 1129 376 1692 70 104 807 154 77 866 129 274 404 243 120 99 444 164 170 396 316 273 295 63 65 232 630 591 217 382 967 133 1033 76 116 311 653 178 321 253 1162 334 408 208 456 215 563 775 561 545 111 513 149 206 434 163 241 479 596 618 282 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 4289 3115 6238 1884 5641 1620 10061 7052 431 551 1063 880 7777 7700 1177 4200 3292 4116 5828 3402 6067 499 2366 3712 6336 8134 3565 3968 535 7868 702 1850 5724 846 1854 6613 5061 2909 2802 2690 12411 2547 4589 1017 351 2984 2102 706 1342 5681 954 3573 888 3503 2404 8795 1495 428 7477 1079 4809 3885 7832 4300 3213 8665 1710 5318 1239 14489 4266 659 2808 5141 4526 414 6558 6847 3178 1594 5915 6682 1190 6463 4216 2202 3625 8874 3704 3723 754 1854 356 1985 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 80 82 84 94 86 58 80 88 59 77 80 69 65 67 91 68 81 98 101 66 71 79 82 86 59 104 154 77 69 107 90 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 70 100 123 58 97 70 62 68 69 66 113 63 60 69 61 64 53 69 70 95 136 62 61 69 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 202 157 128 74 142 68 91 81 69 72 95 70 73 60 81 99 98 82 72 150 62 77 134 79 61 74 59 55 153 90 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 79 2945 2229 1263 53 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 239 108 328 259 278 59 508 257 215 189 153 154 214 240 133 117 153 104 109 85 97 505 465 588 89 521 150 212 143 166 170 105 137 248 191 108 315 188 125 316 288 314 206 172 212 118 146 130 146 242 261 176 84 106 183 312 392 243 227 248 151 72 222 304 159 127 173 80 65 208 246 154 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 105 154 227 108 195 601 100 257 824 813 1155 290 87 77 214 67 54 106 94 95 102 1011 102 109 69 136 1264 82 941 770 68 794 1313 97 98 118 117 146 68 172 159 1141 70 84 304 254 90 642 71 715 110 116 75 164 486 103 879 50 158 90 147 377 108 485 79 82 995 141 155 122 228 221 106 93 969 100 80 1106 58 64 98 102 128 61 152 83 348 97 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 104 179 109 98 95 135 110 98 193 123 61 131 125 118 68 88 105 127 114 65 216 126 128 71 76 56 236 61 102 100 102 98 69 104 172 112 134 89 69 108 61 151 97 115 292 92 66 109 87 60 89 64 78 89 62 68 69 128 65 76 81 197 65 114 113 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 68 70 170 68 103 65 81 72 92 77 74 57 73 64 83 77 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 2356 199 4621 3379 796 998 1007 455 666 70 65 2747 4164 843 2672 1523 2409 554 226 1502 858 1252 3676 1303 1388 1400 1219 926 2051 1459 595 1309 2222 684 2055 4671 1506 2322 2830 306 2406 1108 446 2360 2774 771 1341 1912 3023 2536 3094 659 1994 523 1735 235 94 1369 3866 189 191 1415 809 2029 2771 435 347 1360 3361 1866 2472 1049 314 305 2872 1679 1955 1276 60 2711 2208 105 361 301 286 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 666 306 81 81 71 80 54 673 527 263 73 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 60 130 88 96 80 74 133 88 54 74 66 59 117 63 77 62 64 135 86 100 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 94 173 256 50 750 700 266 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 65 206 144 65 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 80 94 158 285 174 74 169 130 114 72 111 85 67 63 84 97 83 145 72 97 102 64 103 117 84 122 63 71 89 161 424 79 119 149 51 90 60 110 84 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 632 207 336 783 1481 66 625 413 427 320 186 162 925 862 330 1047 286 319 322 97 319 594 121 181 570 626 170 253 66 143 366 403 366 302 679 91 832 603 178 729 593 567 500 232 214 448 315 173 507 371 439 365 967 345 393 136 405 234 249 473 1341 631 1339 205 55 630 883 116 141 173 129 538 794 284 460 509 152 131 121 241 400 188 721 62 1183 688 135 261 220 230 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 3093 3050 6197 6321 5062 4598 4250 3193 4954 3722 3376 5616 2766 2679 6683 3408 3179 4055 3035 6108 3549 3744 4690 2989 2850 4819 3278 2896 5701 3842 5761 3223 3824 4974 4660 5293 3849 3848 3073 5907 3701 3139 4129 5798 5930 6090 6832 6268 5426 3791 5746 3005 4839 5085 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237 5905 2462 3035 3572 1377 557 177 1109 424 1181 2041 3044 1326 717 1325 255 549 542 4265 469 6409 4403 925 5321 3345 253 636 1768 421 1172 1146 708 874 1893 4362 384 671 3654 1220 636 3207 303 1818 1699 738 1873 2777 222 2568 432 2493 750 731 608 501 1236 3877 310 445 2351 2090 2010 2237 2456 254 834 454 2540 1944 57 3494 525 1584 1329 286 1350 570 367 1960 2538 4235 2665 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 1025 885 2186 2056 5641 667 1464 2798 1531 1218 692 1547 1064 1063 2180 1127 1074 1347 1079 1953 871 1031 1556 1109 756 1701 1132 1052 1650 1272 1580 744 1523 1109 770 1759 1528 1017 1095 2126 812 1085 1199 1691 1581 1920 1863 1469 2085 1129 1297 1032 920 1099 2022 1201 1241 1455 1296 776 1561 1299 1253 1825 1328 3016 6453 1392 953 1311 1438 843 1390 724 1094 1550 4642 1291 1023 1020 902 1020 832 1672 875 1781 1076 747 1339 1379 1376 1050 1546 1048 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 477 109 1088 721 2031 2503 1102 154 1413 95 2731 669 2017 392 1109 163 612 776 847 231 1351 1150 1752 497 2406 2675 1227 2577 213 109 263 91 97 1585 218 1676 1331 688 992 249 314 1246 3092 609 747 851 336 695 812 1457 69 325 313 450 656 928 368 622 2202 97 175 572 610 835 2425 441 216 706 515 93 393 185 1212 841 235 322 514 900 724 888 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 300 216 266 77 109 352 3088 130 102 183 103 4327 260 248 145 213 2074 210 235 132 4769 160 251 128 2450 73 116 235 3366 111 112 136 184 1875 94 145 277 73 7434 361 7177 156 186 64 243 115 286 13574 237 195 1565 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 245 419 1169 596 17734 287 486 13239 393 375 248 700 272 235 933 224 125 401 131 544 458 352 220 376 403 278 446 354 749 178 1215 474 613 465 468 611 757 168 186 581 180 200 693 754 283 867 567 643 374 468 744 392 632 770 477 372 436 293 253 410 524 423 296 334 460 15554 17345 673 527 580 504 532 1025 335 381 518 10287 472 430 736 128 235 238 757 168 579 186 129 775 186 248 527 338 550 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 202 89 191 185 128 128 180 113 93 124 148 85 248 98 89 72 95 59 184 163 111 97 108 109 57 73 92 115 71 82 92 173 108 161 97 101 96 71 113 141 84 72 126 58 179 59 154 64 77 59 103 71 99 92 142 66 76 136 175 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 76 88 138 196 214 178 223 140 101 74 112 74 66 63 321 223 91 216 64 68 72 66 84 101 117 229 101 342 157 85 69 161 62 61 60 128 59 62 102 79 114 62 70 183 93 57 66 202 249 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 417 141 454 448 226 524 549 233 228 367 477 6966 301 151 419 91 248 122 171 8892 150 362 285 646 228 430 217 322 540 342 4738 343 130 302 389 13351 288 396 345 452 7203 126 223 341 344 469 7529 510 281 251 437 255 4314 357 233 83 249 411 75 78 150 247 17084 413 435 16890 103 147 255 228 274 465 85 279 354 291 151 333 36589 380 280 4273 209 160 100 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 90 74 96 163 6794 63 5456 147 121 68 165 83 89 85 117 160 75 87 244 148 152 117 60 133 111 75 89 83 80 113 86 188 83 116 95 115 87 131 66 5320 6408 91 86 93 148 3738 71 56 57 111 86 83 286 79 124 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 336 195 514 620 371 127 303 212 291 212 244 688 511 220 488 107 271 182 279 611 541 202 302 414 354 283 145 170 64 215 246 467 434 490 159 467 603 101 354 487 414 315 561 629 278 540 217 245 349 290 296 538 414 274 406 321 281 167 179 549 153 359 419 113 482 485 368 294 164 273 295 215 711 338 247 139 245 416 197 590 271 152 409 342 287 249 190 256 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 575 843 1157 1397 377 1578 367 1715 830 622 1028 855 545 649 648 252 501 770 1571 1290 1027 646 512 370 397 1173 197 2187 1128 333 2126 1722 1131 594 1010 516 674 460 396 620 1870 2286 1298 1651 1740 723 246 1265 835 945 1071 477 1293 873 774 1433 321 1360 367 723 311 418 979 1247 1098 512 1647 1252 885 1389 1487 221 1555 437 762 524 1260 595 1089 1386 584 1084 784 360 1045 976 1165 730 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 202 140 299 239 58 267 265 236 152 308 150 78 197 196 100 212 139 98 101 61 127 376 80 313 320 155 180 93 130 186 86 149 186 254 144 149 189 138 242 86 185 128 229 117 199 260 248 105 114 67 165 104 159 96 165 86 306 161 122 166 219 155 131 147 193 152 233 164 222 198 277 303 142 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 96 57 62 72 92 60 58 57 75 56 79 72 83 81 59 68 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 97 206 350 1761 277 154 1503 384 233 352 168 1234 1167 2350 77 1581 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 786 524 344 545 453 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 292 191 232 200 59 79 76 71 185 176 131 90 199 94 74 51 75 70 68 108 72 133 80 82 83 68 137 58 72 187 51 77 326 433 63 114 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 90 121 219 202 804 72 246 195 262 174 259 102 100 141 116 210 247 110 92 139 90 70 83 217 72 468 1039 54 344 521 62 270 149 70 141 187 86 82 129 294 100 115 102 197 135 176 171 220 86 130 120 130 256 125 77 179 98 398 62 60 278 213 469 143 116 91 119 121 207 186 407 85 329 157 90 180 108 104 174 117 100 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 58 68 238 130 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 68 58 68 62 152 79 85 74 73 71 86 54 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 281 175 421 374 239 75 144 332 285 259 259 479 243 109 250 58 269 121 191 230 196 208 161 140 203 552 90 150 76 143 456 333 145 283 142 135 328 141 206 294 331 258 252 228 215 406 169 287 165 350 207 271 290 298 210 139 115 266 56 98 138 331 174 219 146 329 249 175 217 432 208 214 162 124 271 182 260 93 246 225 133 187 319 391 177 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 94 74 69 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 296 196 146 358 221 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 70 107 75 81 60 108 65 63 65 56 72 68 144 74 79 75 86 68 76 59 110 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 223 161 305 458 55 416 90 286 300 154 238 553 443 441 281 735 166 391 1098 838 210 439 301 369 365 553 256 501 300 370 773 196 570 563 316 300 342 284 858 232 487 392 276 176 550 868 258 269 261 285 124 587 523 103 924 312 58 562 385 155 499 276 1104 573 238 98 194 795 248 982 223 226 284 211 208 149 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 90 272 78 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 162 57 307 398 74 69 99 75 84 134 69 75 93 72 103 252 58 159 94 68 88 55 113 159 119 79 130 84 73 127 67 129 72 144 239 72 55 466 62 79 165 63 94 110 96 81 103 181 213 87 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 75 150 76 174 83 72 150 79 233 69 66 81 59 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 60 164 95 206 118 72 71 121 158 180 65 70 59 67 84 82 157 100 57 139 118 92 81 59 96 102 130 137 109 94 53 61 114 73 192 75 92 82 63 80 111 187 92 150 98 98 90 164 114 55 79 108 92 70 178 109 69 68 156 166 81 101 92 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 189 96 162 156 366 278 206 127 225 287 342 305 180 489 154 191 667 522 101 288 172 323 217 404 298 309 303 226 457 134 410 313 213 238 246 81 467 134 104 367 241 216 369 495 217 203 179 164 92 290 300 582 286 499 236 147 339 168 832 449 211 64 105 548 77 520 145 172 184 199 208 122 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 528 324 502 480 261 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 287 350 304 323 379 515 472 350 585 350 373 602 415 421 352 234 251 209 317 415 382 493 298 200 328 368 273 204 425 352 650 453 304 454 486 290 179 495 265 228 367 288 289 366 782 258 386 537 338 354 429 224 420 340 353 468 330 523 288 420 317 449 441 272 179 375 401 261 453 251 285 454 466 447 302 419 300 226 189 364 449 394 483 284 362 232 304 424 295 344 451 411 526 406 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 91 254 239 164 79 245 87 55 180 219 203 107 205 223 156 131 271 62 70 70 56 70 70 275 147 285 148 124 142 120 80 274 54 167 80 172 194 188 132 71 112 119 152 62 135 179 83 116 75 203 113 65 230 181 202 257 139 228 69 162 101 66 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 249 331 409 361 544 418 487 414 602 487 406 568 447 417 422 246 201 316 297 388 388 440 262 285 336 351 274 234 591 338 608 428 327 493 389 319 270 423 245 341 346 263 318 443 697 282 414 531 381 328 502 247 439 401 379 433 368 449 315 413 289 444 435 278 266 323 498 267 444 296 328 476 460 385 375 495 320 300 225 504 373 402 475 348 375 283 286 380 322 339 417 420 481 404 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 105 103 116 122 64 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 7567 1060 525 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 55 212 74 62 70 72 73 72 71 59 79 53 55 56 100 57 69 67 62 73 61 131 82 143 163 62 86 60 88 63 55 74 62 62 51 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 28989 3906 1914 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 488 293 76 510 438 65 268 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 80 60 62 50 67 72 85 59 61 71 68 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 904 963 1303 1390 1360 1087 815 947 1620 1297 1200 1324 721 678 1146 799 372 893 686 771 921 1151 693 766 716 712 859 671 1699 696 1574 1107 686 1433 1369 609 596 934 727 918 717 686 884 1242 1514 495 639 1329 868 775 1304 574 1413 983 851 785 1029 1257 631 1082 578 1035 776 569 969 1642 1337 653 1000 548 875 1106 976 1095 870 1121 746 743 582 1204 866 675 1070 815 886 693 732 899 1052 714 897 992 1204 1074 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 9049 3000 9599 8603 493 720 172 649 2694 2026 309 2207 1541 348 1536 349 422 4881 2513 1299 1273 2568 2962 917 4601 334 968 586 553 944 2250 570 1460 3817 2320 1646 102 901 1450 969 1965 1130 1772 369 1286 363 5199 695 1936 679 1556 1544 410 659 2122 995 3631 721 7189 1180 209 686 507 716 1967 3097 202 271 594 638 119 1750 941 2384 2521 1770 1171 395 1273 4065 64 6389 1436 227 266 339 6247 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 64 121 194 187 114 98 109 190 200 234 59 143 77 90 138 119 85 138 92 134 92 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 3806 759 7979 5881 1314 2420 818 2578 2128 985 1871 9920 5116 1346 7092 3405 9257 796 916 3895 3738 181 3199 4132 6001 1610 4262 2883 1377 6778 4616 1429 2661 3664 1203 3247 8524 109 5902 7159 3960 893 3510 3398 2022 9111 6824 1268 1854 2477 3749 3781 3031 2213 2133 1227 3155 779 5553 5684 884 1291 4138 2096 2353 3864 1845 170 557 2691 2382 815 5198 2758 1730 496 939 3642 2181 3763 2639 189 5683 4946 218 1613 1097 826 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 94 138 114 249 1756 95 1422 455 383 270 64 278 56 207 118 89 84 157 111 78 471 203 78 461 322 123 150 159 101 355 99 172 179 73 195 81 307 69 215 241 64 142 79 1416 2079 91 145 88 117 117 264 1047 66 214 123 75 91 114 173 192 85 169 213 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 67 51 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 57 87 72 389 256 151 182 98 107 84 66 64 71 66 67 415 64 143 65 56 325 56 89 64 91 63 78 130 70 181 289 195 96 219 61 70 142 83 72 66 105 107 99 220 75 74 64 87 179 78 77 102 55 102 94 154 75 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 66 169 137 184 276 148 331 69 111 595 151 73 63 112 86 65 120 94 98 77 63 309 158 98 307 63 91 72 107 61 106 89 128 97 111 101 111 351 132 127 103 74 56 98 63 100 81 76 95 263 121 370 64 87 120 297 60 90 144 67 58 153 86 80 87 98 69 102 81 78 139 273 87 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 88 153 157 141 105 59 91 121 189 118 64 228 135 142 152 105 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 97 285 393 1508 562 304 861 451 82 226 103 420 55 87 118 905 192 594 331 272 1319 100 162 96 246 141 133 127 124 648 174 144 666 331 105 98 76 751 89 186 70 461 237 74 84 125 960 83 276 244 71 444 92 109 69 135 71 519 726 131 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 215 230 136 4074 220 1693 743 617 553 228 316 92 102 132 108 118 156 79 121 773 67 298 118 463 555 82 201 173 136 137 201 113 166 322 95 455 166 199 464 318 222 233 301 596 64 99 200 107 148 1279 3098 111 128 135 133 106 288 388 184 419 1483 135 160 217 164 92 99 66 55 1031 78 102 89 284 580 189 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 712 489 1630 1780 1307 1895 1858 1048 1176 2410 1241 338 1618 569 1202 654 754 1947 1249 215 544 940 1017 2859 644 2291 1246 996 2255 1121 616 1757 597 1547 2115 212 981 1436 1437 968 863 1359 1260 2012 704 1917 524 1563 1108 1911 1033 1026 626 940 637 685 1145 1634 66 101 1311 1029 651 1681 1097 418 648 1090 1189 86 1469 1239 1771 423 941 1595 798 2105 707 265 1487 958 256 738 1074 730 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 187 60 474 590 626 79 84 86 252 62 786 78 64 390 642 59 264 133 378 362 79 428 100 499 59 206 80 93 79 396 131 222 127 100 69 69 109 440 524 111 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 93 107 51 68 58 174 81 50 125 73 185 77 81 77 251 59 72 111 76 100 59 89 79 89 75 76 64 74 71 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 454 307 778 1073 7001 345 3382 540 912 580 608 1859 818 270 1179 298 447 408 600 999 879 149 462 938 666 948 296 465 257 475 539 757 459 917 281 1154 1346 158 685 986 773 554 801 792 688 1164 331 703 576 712 667 836 746 597 528 576 477 379 654 1878 3894 6523 491 327 613 1032 766 199 380 655 625 2865 779 583 874 214 503 765 376 882 657 147 1070 957 222 391 557 391 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 72 73 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 1965 100 1218 189 122 102 190 62 59 147 147 66 83 72 194 98 55 59 68 87 58 113 59 130 177 89 74 78 66 72 78 71 1019 1973 112 110 238 92 1018 76 168 53 63 145 197 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 128 77 276 187 168 101 87 275 101 100 79 96 163 133 103 84 116 68 82 330 90 192 89 61 75 76 50 100 79 77 123 115 87 71 63 108 146 101 174 63 227 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 5951 6004 7348 11012 83007 4395 42889 6219 4677 4157 8063 6398 1810 252 4835 1032 2056 5191 2867 2643 1895 728 3402 1644 2279 5971 1179 6254 4435 1310 6724 4447 701 1912 4215 1842 2875 519 3230 2138 6537 3172 373 1363 12441 5033 2034 4471 719 5727 3000 2262 4651 10521 369 2821 914 6351 1152 2695 35712 80018 2545 3025 425 2775 3186 1045 6254 6080 5926 46270 2060 1955 3632 7031 2731 2648 3031 2443 3228 1069 6693 1656 686 8502 9703 7214 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 115 313 79 60 65 300 69 182 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 131 453 98 207 445 212 143 193 420 323 318 132 161 161 562 170 289 420 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 60 128 91 169 88 170 223 140 134 139 140 179 152 92 141 63 90 114 63 113 97 64 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 429 116 211 92 85 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 56 166 483 1219 353 1586 462 237 1801 522 69 168 71 365 101 77 64 72 76 1619 102 1828 1126 193 1768 62 70 59 78 312 65 118 189 240 77 93 1328 135 171 1262 558 301 121 917 69 122 90 337 686 818 68 1119 72 405 223 111 543 76 68 186 100 82 63 513 908 102 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 1010 1276 53 308 948 701 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 58 53 62 149 453 217 486 316 558 702 691 628 116 155 59 98 60 54 258 499 518 563 86 759 206 75 78 87 113 70 308 408 109 78 834 634 134 590 62 565 164 68 105 672 72 71 63 56 272 73 616 78 158 126 87 531 196 76 92 185 73 573 65 61 149 122 59 53 620 818 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 105 280 111 87 56 74 109 78 109 112 53 88 70 86 75 78 69 512 63 79 270 98 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 101 4117 5735 4516 6722 365 292 5191 1136 2318 248 124 2191 981 7054 3528 1281 6648 480 87 91 287 2660 3102 506 554 5941 5023 1888 517 176 177 4399 553 1343 330 272 2302 723 68 672 4702 85 437 149 64 76 435 67 231 4103 6983 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 206 427 347 2785 136 983 625 142 357 260 59 137 246 102 477 331 627 370 390 539 228 410 162 84 398 131 219 172 493 438 263 348 198 378 165 468 173 315 273 115 78 71 67 391 538 99 325 106 230 269 582 571 1183 1385 59 328 516 150 323 340 91 1139 251 462 230 90 366 78 555 146 460 528 533 213 81 66 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 167 171 273 454 1052 585 423 267 204 721 288 166 304 153 152 57 120 133 191 189 119 300 453 111 115 117 195 383 317 338 346 169 305 358 97 383 142 261 454 125 310 391 441 134 232 160 244 403 139 162 175 291 266 1200 111 377 427 302 148 205 121 300 148 180 366 67 243 126 147 236 203 415 194 268 202 330 155 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 6243 186 1342 103 125 164 124 60 231 84 124 96 149 163 848 98 74 234 63 273 225 150 738 1248 3950 94 470 493 1790 113 377 762 88 165 195 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 110 84 194 206 297 78 210 310 232 146 210 391 203 89 293 88 168 117 75 140 112 52 102 121 157 304 84 160 92 145 398 122 139 114 243 184 239 233 86 166 100 275 279 119 191 131 224 158 142 201 247 97 90 113 81 190 329 313 99 165 141 60 143 129 212 201 142 124 140 196 74 121 138 112 85 79 183 120 99 194 289 100 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 634 128 106 56 93 74 310 201 80 101 188 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 142 105 218 202 38961 2894 25949 4322 749 1834 4455 201 103 278 122 99 90 83 121 81 71 120 2343 90 4691 4051 202 4073 132 111 106 113 63 89 73 130 114 103 1552 215 281 2992 65 1856 225 145 85 1276 72 64 160 66 112 29045 42254 148 2406 71 135 66 165 4344 331 420 18825 213 1624 141 66 143 320 75 173 183 179 1037 1584 93 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 127 133 132 607 154 78 199 151 171 76 72 96 111 111 68 107 146 73 72 133 85 149 114 69 74 88 98 142 367 159 76 95 155 146 87 55 54 91 86 81 168 93 115 89 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 73 152 88 55 85 64 109 69 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 301 584 71 79 93 69 54 98 283 807 99 344 58 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 99 81 126 160 178 320 230 176 132 300 115 215 61 104 154 156 178 99 90 327 242 197 74 310 179 55 82 142 160 126 83 161 183 153 187 254 132 227 201 73 84 173 176 62 69 64 57 112 143 91 133 101 69 120 120 186 168 114 120 103 122 123 190 137 91 180 216 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 65 362 185 79 53 101 69 73 133 74 55 96 87 276 426 77 117 66 183 141 121 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 213 486 253 289 210 63 152 223 83 395 109 143 384 384 57 142 219 78 597 69 283 108 219 53 577 128 302 90 56 128 67 461 122 185 75 165 188 128 73 86 86 525 786 165 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 74 105 152 95 62 83 77 229 65 122 88 63 159 145 159 84 182 84 147 82 103 82 79 69 413 66 113 82 55 78 57 93 97 76 87 130 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 91 85 123 714 555 631 124 118 145 237 65 77 157 204 218 152 173 90 109 127 137 57 713 630 119 136 139 140 122 208 71 97 295 88 120 340 86 207 81 129 237 97 78 171 78 270 87 86 157 387 891 301 647 180 114 295 227 166 317 213 468 129 86 151 87 489 182 153 196 158 252 87 67 259 153 186 107 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 528 3007 2384 1883 543 85 4755 4011 2840 10158 148 158 2625 1110 2252 1222 364 1660 5427 1881 1544 960 2292 1022 555 2082 4609 668 1903 1395 1100 4312 2536 2496 4468 2786 2831 1220 2821 1659 2977 3579 1798 4046 1351 7626 2850 577 5842 1888 2726 3885 3498 230 2033 6750 2152 1374 666 5774 224 628 729 1552 1189 3555 2534 1101 4775 5264 3052 3417 2166 2823 8912 4194 320 1464 3036 4376 1061 1162 2681 1792 717 4160 4474 7587 5217 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 2342 1577 2842 3841 744 2991 450 616 3552 2402 2129 1342 134 166 4498 1496 382 3549 797 1680 1146 2731 2515 2030 1555 990 1879 1394 4057 662 4228 2682 1035 3450 2633 931 1272 703 1819 3000 1387 1933 1350 3045 3538 541 1274 3435 3679 1275 2606 1235 2467 1320 1350 94 2523 2466 910 2177 768 2164 115 1124 2427 599 887 2069 1910 1114 2255 2174 2780 2396 2707 2497 435 1784 1658 1332 1479 89 2568 2110 1644 2607 1301 2058 2578 1594 2377 2508 3504 1698 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 108 2346 1555 98 110 90 69 56 51 67 85 86 134 95 69 107 69 155 1881 2462 55 1191 58 78 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 65 363 81 90 238 309 792 365 493 334 99 91 362 597 182 133 103 736 387 367 714 728 83 98 103 103 88 57 268 566 57 183 1265 168 517 265 349 132 96 897 351 587 457 145 141 88 82 369 183 702 429 498 290 69 106 282 422 272 66 224 131 73 114 69 258 843 1440 285 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 549 2032 1663 1719 3602 935 1812 4981 6026 4786 11285 2427 1552 1978 1256 305 1256 3622 1727 1960 1430 2825 1189 773 1686 8013 715 2670 1337 965 5527 3591 2536 3621 2078 2794 1485 3120 1195 2843 3650 2312 4141 2120 8014 2141 394 8343 2096 4478 3318 2671 2054 8363 2654 1862 906 4729 855 1315 1073 2838 1362 1426 3914 2516 1511 5412 6473 2897 2882 1365 2801 2206 12911 2955 2264 2564 2592 1497 1094 2964 1711 967 4032 5262 9633 4566 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 143 70 1003 199 745 114 355 95 85 116 169 78 114 132 133 131 94 86 111 54 62 101 171 274 160 88 64 73 97 70 774 1122 63 102 139 54 61 104 540 71 109 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 54 75 59 68 61 65 405 1587 101 921 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 183 86 1003 396 216 298 220 132 119 370 307 102 427 786 817 388 415 95 75 200 919 624 135 310 149 226 57 82 496 360 330 128 83 76 80 245 145 467 164 260 99 247 198 365 134 262 131 164 397 798 162 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 1859 5827 4941 5314 2539 2164 79 1233 11456 12338 9448 22610 132 180 6847 3905 5066 3866 1030 3698 10621 4985 5032 3713 6341 2926 2075 4641 15193 1941 5796 3597 2673 11725 7121 6098 10253 6112 7702 4195 7034 3809 7484 9024 5894 9933 5020 17370 6964 1508 15708 5503 9010 8123 8028 252 5397 16989 6745 4449 2121 12866 258 2269 3371 617 2174 3800 3105 9102 7024 3770 11539 13055 7769 8018 1223 6903 6342 23985 8841 391 5284 7078 7928 3965 3216 6917 5175 2580 10609 10877 19211 12002 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 1135 383 1585 1801 629 60 692 305 477 596 1777 1140 375 1353 602 913 270 203 382 389 428 551 1031 1039 605 586 644 255 848 565 595 531 785 339 881 1685 452 863 1300 591 524 758 523 971 1751 908 568 374 339 436 927 72 710 811 566 301 583 426 93 871 1356 176 359 389 700 1103 208 671 571 374 362 604 569 504 304 142 487 757 239 566 905 531 1292 993 742 664 1111 286 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 90 127 198 286 107 90 261 84 357 131 383 335 238 272 138 173 243 81 267 252 134 139 81 292 195 80 142 162 160 67 290 561 195 424 190 149 200 338 243 107 506 259 178 361 59 219 256 147 246 399 221 135 328 102 97 184 152 243 126 129 198 103 623 366 72 199 123 169 229 382 271 609 129 93 373 287 182 185 212 251 152 304 110 102 180 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 268 52 65 131 684 302 464 157 121 67 89 163 374 138 102 109 647 178 213 568 651 88 99 119 79 73 224 394 96 893 115 448 244 340 84 728 94 228 492 93 119 110 275 191 626 237 265 79 69 230 334 234 65 69 98 143 183 738 1188 239 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 507 1383 1209 1281 13384 520 6927 2863 2778 2160 4818 1721 744 1059 972 223 864 2069 882 1145 810 1716 636 508 1045 3766 483 1336 709 541 2731 1867 1147 1880 1163 1616 961 2080 868 1477 2081 1418 2240 1089 3398 1406 360 3626 1315 2087 1811 1497 1210 3486 1428 1093 453 2896 455 775 8901 11520 806 638 2012 1612 761 3037 3179 1630 1587 6551 1312 1328 4605 1892 1251 1477 1254 912 680 1999 1151 420 2611 2546 4517 2770 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 62 83 235 142 100 113 71 186 53 61 74 134 88 65 60 76 79 110 98 427 193 112 87 73 63 90 77 67 174 62 447 87 191 56 69 99 55 67 232 152 63 91 80 74 75 207 168 78 107 83 76 154 87 69 113 78 70 143 134 103 139 94 183 59 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 591 541 1158 1016 24524 955 76 14889 263 431 367 975 184 367 379 135 157 279 751 280 447 412 242 578 162 199 589 195 1416 819 281 286 190 403 595 580 505 403 254 131 391 238 240 720 336 836 274 252 473 190 280 436 568 205 293 483 316 170 773 236 301 13911 24786 344 1011 529 428 350 327 261 378 248 15233 595 392 952 682 407 389 235 374 793 241 1157 235 249 162 327 778 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 59 68 330 107 172 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 823 910 158 2293 872 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 96 539 73 66 72 811 417 60 67 75 84 178 261 75 57 327 110 159 52 77 89 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 2849 1473 5600 4296 988 1177 669 1157 3213 1605 900 8232 4907 1993 7228 2145 3661 747 6487 6890 5632 948 3006 5503 4927 2850 2214 1818 896 3287 2542 6095 3283 6743 1029 6742 7542 338 5661 6757 2364 5438 4133 7721 1244 8021 3445 2345 3301 3448 1709 7416 2433 1112 3517 6936 2717 1494 2972 5672 538 1326 6511 971 3824 6374 6977 628 823 3379 1508 714 7484 5555 2261 1376 5643 7301 2183 7025 1562 538 5401 4039 1091 1139 918 731 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 87 149 180 55 82 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 79826 279134 141170 158107 1751 171860 1850 145508 184533 187554 137700 193089 124883 5250 122579 66451 129197 249039 244167 253754 177666 260923 58623 104778 72116 143064 57632 138934 156230 115264 138687 223193 11195 102430 267424 82028 130805 260719 122077 115842 160093 239728 13931 192258 144567 199639 99346 162119 8435 236449 183486 100292 189293 143829 8928 281954 49172 246109 90924 99989 664 2050 199439 185814 9257 83112 248418 256457 186349 182045 164076 1183 263174 81184 181959 254281 278329 106533 228838 252441 37943 296994 97060 80120 295237 176226 138223 187697 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 146717 230971 258819 129567 252362 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 185 91 386 335 763 143 72 618 117920 271 142 128737 349 228 202 357 157 631 92 388 181 93 186 275 116001 110 142864 99584 181 123158 252 330 692 203 374 142 77 157 581 82494 192 681 341 134271 364 99 424 306 96 494 464 98 110 118754 270 83 105 446 97 94 97 284 1126 312 234 396 331 204 303 138 179 79894 484 411 325 1582 150 89 154 421 442 397 157 88 342 146 159 145 111709 208 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 66 105 137 74 16216 71 7503 184 224 135 231 74 72 124 171 118 82 158 108 130 127 61 56 119 77 92 97 64 132 88 165 137 134 92 180 136 2629 12378 114 171 149 97 6344 66 225 129 73 145 82 174 86 121 147 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 2789 2187 3136 3426 26233 1385 8739 5286 4655 5612 3364 4649 2505 900 2639 630 2423 1195 3704 3524 3319 2843 1613 1449 1399 11879 752 3304 1811 622 6847 8590 1924 1806 1171 1230 3358 1612 2002 1489 4635 5194 1495 3053 4463 3588 1331 5258 1766 7642 2174 1654 4329 5185 2082 3253 934 3481 426 1398 2715 17219 4639 506 1599 2223 3477 5330 4336 3255 2914 7974 4896 2341 2874 2576 2024 3020 1528 4195 753 3105 2454 889 3100 6416 8562 2611 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 136 152 191 190 98 326 126 169 109 73 88 132 137 128 114 66 107 208 134 378 302 68 140 112 73 323 245 93 90 99 77 202 134 88 219 178 85 191 180 160 135 106 143 203 116 93 166 145 119 112 141 124 77 97 125 71 88 127 215 183 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 3002 3223 8980 4253 25603 3959 20681 25736 121058 84145 47104 67781 4804 1303 29576 2196 4850 4288 791 1316 1038 1005 5366 2279 18571 121411 1716 8388 4006 3299 22153 3972 3228 4300 1411 3284 6539 779 21734 24966 9869 893 3011 1041 76087 44913 3905 37879 2234 107126 6542 3030 9822 86424 3833 997 1635 3679 2429 6612 17328 31579 969 2006 2163 5748 2155 2355 28219 11285 6379 14180 1521 3304 98023 2129 710 4202 5487 1682 2739 2520 6480 3767 2168 58774 68923 4150 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 388 529 466 927 2166 164 2054 501 558 1232 148 149 967 646 208 662 347 729 671 1851 1336 994 270 219 743 424 992 419 2830 2244 483 2298 1852 216 769 428 711 1012 354 546 429 1321 2404 437 676 1548 981 566 945 253 532 636 761 211 1090 1418 196 1467 327 878 267 424 572 1079 1275 428 762 1311 420 974 1426 1870 956 670 594 622 390 1546 635 836 1295 262 369 620 541 475 1219 1658 814 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 1593 2338 6381 1983 21706 2874 17138 21225 111094 75509 47613 60124 2776 930 24525 1420 3285 3251 310 487 410 715 4301 968 16400 106353 1141 6751 3267 2241 17556 2548 2225 2740 1597 1705 3636 457 18553 21065 6958 488 1819 241 72450 37059 2564 35140 1543 95605 5638 1518 7147 73422 2773 516 878 2579 1461 4173 14623 25235 471 1790 1395 3824 1627 1614 24172 10511 4897 11002 437 2017 91965 1445 217 2900 4697 627 1734 1761 4028 2316 1539 51828 60062 3003 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 464 66 278 498 75826 176 66341 514 194 457 103 459 268 257 389 160 330 240 400 288 322 154 221 93 917 361 252 115 787 1136 377 755 278 417 456 195 127 65 393 409 980 209 335 264 221 416 279 804 168 499 304 383 478 418 172 245 195 54378 93882 545 777 215 328 800 442 290 283 39498 546 368 91 100 250 328 210 614 186 455 257 88 265 502 623 222 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 137 141 379 270 4742 3124 325 559 341 589 620 163 56 330 77 173 197 90 104 76 129 137 112 258 592 56 123 337 97 165 293 173 185 207 74 265 428 217 179 131 533 480 142 326 69 488 210 183 317 835 140 194 202 3698 5230 123 148 163 81 143 329 243 232 2400 181 114 661 134 168 373 65 114 117 189 93 163 515 668 177 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 2349 2333 5518 3216 36973 1687 25187 15035 75431 55325 17636 46356 1855 1083 18762 1075 1800 2006 598 707 680 2279 2723 2221 8834 76226 639 3270 1759 1142 11702 3064 3179 1342 740 1880 3266 2317 12370 9668 6573 810 1999 374 39477 24658 1739 19402 3388 67207 2573 1151 7452 44868 3474 665 566 2393 900 6340 25373 41413 502 3865 3089 1270 4490 16019 3986 5362 17350 764 1443 46166 1477 406 1585 3384 762 1858 5085 4136 2410 4334 36301 39083 2688 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 892 502 1673 2828 1400 5270 1325 6671 2836 1771 41969 39459 3355 979 26131 1053 2166 1138 1211 1248 762 307 878 1684 16955 7369 931 8042 5548 1758 7169 1124 1452 1730 1066 1409 3842 405 18128 21092 6007 1648 2399 1115 43090 32854 1629 13281 628 1959 5025 1479 4015 38863 1572 1367 1260 3157 1495 2977 1169 1268 1809 4592 1896 1194 736 581 19656 7363 5249 535 2598 1367 4622 843 544 1936 3228 1416 1317 488 1506 1232 422 29984 42325 2241 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 217 156 353 208 440 95 183 197 143 76 255 147 240 155 190 122 65 64 126 90 234 217 67 274 239 126 129 103 66 88 176 253 185 79 63 107 204 252 359 129 64 209 326 349 387 81 83 140 131 367 82 178 87 313 183 225 457 181 215 393 140 80 179 123 332 113 172 174 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 122 148 1322 143 1372 108 1796 409 2364 1351 7201 1693 615 632 355 101 397 516 85 128 93 166 888 155 2285 1423 168 392 270 444 332 124 981 809 620 267 232 95 882 4456 309 116 2067 183 1904 1625 210 1104 125 1040 1079 616 470 2110 818 221 310 259 206 489 820 974 132 366 870 287 143 278 631 420 446 349 358 256 8823 211 189 426 644 93 318 184 284 168 230 1263 1299 377 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 368 327 682 519 5721 327 3838 2637 12147 9243 2328 8183 256 154 3491 155 261 265 65 82 78 383 351 339 1315 12294 87 583 299 142 1982 519 432 119 144 281 519 379 2211 1363 1015 86 238 6712 4356 299 3149 639 10673 295 99 1227 7651 444 72 63 290 142 989 3988 6036 79 237 569 493 208 708 2841 574 909 2740 98 188 6500 159 195 477 89 252 904 655 380 709 5781 6347 363 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 96 118 283 152 64 73 81 186 140 124 93 77 83 70 143 78 119 85 122 236 79 96 83 66 95 65 121 206 120 115 79 207 52 95 68 65 280 130 95 115 108 243 80 152 64 120 72 54 225 109 184 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 706 582 2820 1072 870 294 763 1038 1317 1160 3152 1358 869 353 598 196 1038 1264 967 1192 726 403 954 274 904 2449 284 662 366 489 1218 1066 858 1722 1398 575 688 287 649 1536 1109 889 1389 1502 1152 1314 433 1601 315 1415 1497 1508 1058 1548 668 617 481 1102 211 443 1665 1199 1615 145 581 712 508 1244 818 1096 758 441 2040 925 1915 676 348 1233 1701 1018 367 430 779 197 734 1520 2107 1024 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 390 337 852 691 5867 612 4349 785 1039 836 946 891 471 62 690 103 255 383 1358 833 520 178 332 608 297 1697 96 985 616 200 832 2437 105 360 215 412 1185 286 421 306 1495 2682 154 442 1155 750 185 1200 122 945 587 366 1330 975 106 1389 298 1266 153 712 2121 4949 608 349 93 404 1128 427 775 1414 1445 2825 551 360 755 374 1959 438 888 780 268 364 551 414 310 800 1165 504 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 353 343 1741 582 355 147 53 961 2067 1298 8409 57 81 1315 587 380 456 173 647 969 267 196 496 1027 118 1651 2167 230 772 512 498 1082 706 1063 1104 266 307 324 615 3007 694 67 1297 321 2063 1116 280 1695 191 1466 1344 763 191 557 2322 603 87 280 469 149 224 208 119 94 524 516 469 412 104 1282 987 819 523 627 422 7805 615 239 646 932 229 349 826 505 144 363 1531 1710 777 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 80 77 516 78 824 221 991 318 1291 730 5442 684 265 184 188 105 258 376 66 78 424 1250 850 140 361 246 283 254 132 234 360 413 126 81 349 2183 174 478 65 1138 677 156 768 86 661 745 248 146 1304 436 76 170 192 180 125 532 1064 114 404 138 124 84 186 527 321 236 408 156 149 5383 188 91 211 283 127 235 119 109 83 623 715 239 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 1951 1352 6526 2567 333 2679 2465 2475 4274 3219 2174 726 1450 360 2248 2639 1309 2446 1631 991 1982 528 1913 4610 577 1010 568 857 3037 2234 1691 3629 2678 1267 1482 524 1723 3207 2599 1139 2592 2893 1929 2776 938 2879 656 3437 3075 2727 2669 3090 1326 1028 756 1875 268 818 3503 323 1140 1745 730 2072 1921 1857 1912 4969 2197 3404 1595 345 2663 4039 2041 753 1097 2044 382 1208 3248 3579 1968 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 58 114 125 115 293 381 252 145 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 10838 28957 25183 17378 2125 70635 2292 101024 109277 77710 69135 20049 28790 1452 14313 12328 19412 35507 74112 18353 13060 16387 10846 12033 8825 157878 9085 109979 71109 21619 107906 82013 4619 10375 39378 10032 26290 13584 14489 11771 56423 62351 5231 12566 80219 22263 17305 87997 2754 89847 53926 9504 68177 62822 3147 41644 6578 44976 12750 25611 446 2030 18079 59607 2458 10131 60820 36656 31878 63490 51155 445 20953 9565 95459 37063 49215 11155 46708 17777 5403 19772 12309 10672 33020 51589 79614 49290 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 473 263 414 585 3595 1572 72 2925 59 105 80 146 129 123 144 267 161 1376 825 455 101 404 248 212 218 1785 1014 245 148 572 171 232 287 236 148 125 77 75 2781 201 375 290 115 275 98 61 150 248 86 244 1228 260 390 67 348 150 2492 4686 378 942 252 316 1406 68 60 353 107 2127 186 130 282 81 2044 346 706 710 75 770 237 66 121 155 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 192 147 1907 292 420 276 396 1603 555 408 145 142 310 510 239 149 130 296 93 263 730 80 586 384 462 742 515 155 168 71 193 929 489 914 580 359 355 107 615 120 690 1294 473 373 774 261 133 93 281 82 976 65 278 204 59 447 337 339 489 1475 363 1033 274 587 891 250 181 220 68 519 494 344 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 70 97 108 76 74 210 71 82 67 85 224 62 81 81 57 100 110 58 65 77 68 100 63 61 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 67 178 188 3529 1325 1432 93 825 108 142 100 80 133 187 78 92 220 173 130 117 1969 1132 205 78 89 222 83 126 57 63 175 113 140 1425 158 62 407 118 67 81 77 147 191 255 112 360 1544 142 1284 124 383 148 314 128 1077 158 94 72 214 157 162 155 167 102 220 85 82 61 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 195 277 129 53 71 231 95 89 109 140 183 101 249 121 89 128 91 101 74 131 116 64 162 232 206 52 206 140 207 211 110 95 79 296 113 103 172 69 136 132 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 61 247 413 60 164 204 763 99 53 105 212 75 104 139 76 263 164 129 331 86 406 106 142 54 148 61 742 239 222 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 200 164 252 327 74 260 97 403 668 502 304 382 157 237 59 166 152 457 591 427 107 105 224 120 1006 89 439 239 121 394 505 123 244 96 302 393 113 196 180 385 652 102 278 398 333 128 638 134 560 206 244 309 373 121 373 102 257 111 290 82 429 170 110 309 410 219 249 443 404 341 280 450 182 354 328 231 581 119 182 253 214 151 347 511 206 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 4195 9735 3996 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 223 1055 364 307 2020 2441 1688 1596 4057 349 306 190 179 369 1209 1451 481 331 673 180 215 184 2605 196 3206 2146 337 2542 1593 229 1947 140 276 678 249 254 2142 1440 78 373 3552 365 248 1954 1484 2123 196 1790 2781 69 1038 143 1341 273 215 434 2161 141 1426 1564 1552 1948 2098 515 182 1947 1203 1159 202 1480 431 123 1086 237 196 930 1924 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 806 236 856 821 368 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 324 361 324 500 1905 339 1008 467 420 310 324 334 157 239 136 122 271 855 559 392 119 123 339 56 725 94 528 283 155 583 872 100 95 156 544 134 110 98 428 1171 71 269 381 246 196 359 86 293 188 109 424 308 507 80 357 130 330 2156 1614 312 122 158 629 176 371 423 443 1184 295 180 243 312 556 187 258 571 129 382 346 217 181 312 587 369 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 76 119 65 125 98 83 304 181 121 64 77 59 269 378 149 107 132 105 215 72 186 254 57 232 281 214 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 99 374 169 104 175 85 194 162 98 64 94 97 115 156 91 120 173 153 435 367 251 98 105 444 111 169 75 86 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 100 91 299 73 258 79 155 109 128 242 148 113 71 63 87 129 103 61 71 65 72 124 110 125 152 111 149 85 62 72 171 128 105 117 129 71 196 77 185 191 127 99 107 81 106 105 366 174 163 77 124 71 111 144 82 120 81 245 132 191 66 78 145 201 67 57 96 140 130 122 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 71 70 259 152 64 63 113 63 98 56 60 105 53 229 126 154 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 1832 958 402 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 266 127 97 98 96 61 450 77 63 97 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 109 180 452 337 643 198 164 484 166 243 149 431 56 312 139 180 104 362 255 216 161 198 84 322 98 197 395 242 396 127 245 328 242 158 206 333 87 388 115 124 323 348 347 260 307 314 403 236 271 80 229 237 399 169 210 169 187 233 232 247 173 258 190 392 632 282 218 236 168 191 117 333 175 234 314 118 246 95 75 141 287 163 156 171 83 226 273 231 207 348 159 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 76 136 118 95 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 90 109 74 53 61 138 78 75 63 57 77 73 73 92 133 90 61 115 77 75 123 67 58 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 21137 30409 40338 39618 6786 2723 6248 3620 4008 3117 4216 2711 2099 213 1856 670 1594 33116 3254 2504 1595 787 14513 2198 1267 5781 693 4467 2388 1355 4020 2772 581 1740 37094 1602 3380 754 1259 1935 3646 3372 701 2187 4001 2657 1149 3826 274 4045 2464 1979 2603 3124 449 2094 1454 39387 987 2148 2406 6680 1999 2100 373 1750 2431 2163 2082 3462 2479 6399 2368 1451 3696 41750 1935 1990 2082 2176 20820 893 31087 1806 2938 2833 4130 38338 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 76 420 612 56 283 60 57 57 77 76 162 150 98 70 107 83 118 60 54 2001 61 145 73 224 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 837 820 1139 1340 483 442 85 2413 2028 1775 1184 1713 524 1305 291 641 787 749 782 622 465 414 431 619 2916 267 768 434 357 2271 1398 374 674 205 814 868 476 837 775 1315 769 260 469 1903 1607 485 1776 402 1724 456 551 1127 2086 346 544 210 1204 288 753 393 222 598 194 466 930 527 1087 1561 676 1040 98 750 724 1414 842 421 725 661 797 463 1004 1149 394 884 1624 2765 979 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 145 144 345 287 3337 85 2708 68 177 82 99 272 168 140 134 220 155 85 93 89 70 124 270 113 115 286 98 85 103 67 141 88 165 69 84 62 219 124 92 2564 5482 80 109 129 93 92 2359 141 149 139 62 202 320 78 70 61 71 166 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 101 118 123 58 77 50 185 74 73 104 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 67 70 121 105 210 598 396 72 168 107 103 67 68 75 77 611 64 172 318 62 100 91 77 87 72 119 74 340 99 538 62 101 174 83 95 149 71 103 72 95 68 100 118 60 81 335 83 61 62 56 80 61 108 121 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 77 171 516 408 156 138 56 585 130 129 66 63 80 71 227 104 542 57 75 55 61 85 51 61 293 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 78 98 104 89 54 86 74 122 61 59 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 101 212 307 1074 546 794 828 1326 1061 873 500 217 431 70 267 179 1176 875 670 76 217 245 2039 117 916 553 204 828 1128 821 116 761 172 478 360 558 1306 912 987 476 159 1419 1140 340 975 473 742 839 129 179 185 247 965 1653 750 496 760 1033 566 466 483 670 1042 741 1333 133 886 872 352 897 98 208 86 705 975 262 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 5473 4215 10504 16383 8551 14697 55319 48036 17452 7424 4982 6046 1374 4325 8338 50737 39371 28084 4673 7518 3285 58183 1496 16278 9018 2583 14371 48167 36535 7298 31515 2008 3171 4641 23126 54995 38262 15896 6985 2252 56310 47144 7625 37552 21936 13883 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96 261 90 92 112 209 75 157 116 93 99 195 73 120 81 117 106 68 60 161 218 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 95 212 339 77 56 58 108 63 373 354 64 320 87 119 64 92 63 65 62 60 127 71 205 71 58 154 64 68 71 59 85 61 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 199 288 175 150 328 162 60 90 107 92 86 90 380 329 211 80 307 99 122 96 90 127 75 143 96 301 159 68 267 166 100 146 72 273 111 87 78 181 114 97 191 113 77 109 115 211 112 136 98 230 299 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 157 130 97 109 124 92 186 141 129 338 214 73 173 66 119 77 133 127 91 87 79 84 224 102 234 143 102 181 120 55 118 85 90 102 78 148 137 175 82 109 190 221 74 152 123 84 157 111 202 66 89 101 67 118 150 99 84 92 167 92 116 100 93 150 65 89 115 97 85 57 84 70 95 160 355 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 194 292 248 180 364 196 140 93 203 123 100 72 366 296 189 72 272 174 151 119 51 90 133 88 239 115 363 159 70 282 198 83 148 86 338 149 61 111 124 108 183 193 108 90 182 94 217 120 162 65 110 254 376 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 97 171 90 81 284 103 91 128 71 58 158 152 102 58 177 96 67 57 80 73 122 81 216 107 99 185 82 59 80 60 62 119 67 97 86 60 167 248 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 979 760 1349 2134 562 1018 363 290 1275 1953 1672 1422 1112 1156 95 1289 247 738 1417 3666 2843 2028 151 570 664 668 2734 434 1389 906 524 1473 4617 317 1094 894 1039 932 313 600 877 1793 3313 428 2126 1489 1001 581 2097 117 1640 929 1050 166 1669 1333 387 3429 526 1310 150 511 665 415 336 2119 864 274 1252 3989 340 1121 1899 1227 154 2969 982 1927 828 3258 1405 887 2837 622 167 1390 629 215 1157 1560 1410 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 106 89 150 158 253 155 94 71 145 120 77 87 80 132 62 165 120 60 59 224 197 97 91 100 75 148 85 62 106 87 96 135 160 64 103 101 62 100 70 107 55 82 109 143 83 77 108 54 75 110 82 119 87 112 86 120 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 657 105 808 167 195 71 85 163 115 167 69 176 64 167 3364 85 85 161 115 158 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 53 128 180 73 73 85 168 148 180 91 81 72 80 65 70 110 74 69 65 51 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 72 53 1124 49222 857 59187 56334 46667 57050 50154 16071 43798 7544 27513 61 40011 26972 18378 82 6613 22516 59515 9003 58565 52344 15581 60368 36888 27646 25300 16663 22355 35099 31435 44239 95 24406 55836 50024 14613 61300 44966 26004 30897 22230 57456 66 26750 5497 15872 13719 801 1431 21681 45081 100 22395 31561 90 54485 37934 29979 623 33768 22872 52176 27865 31319 11656 26538 128 100 56 8422 81 58908 55925 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 120 219 224 1700 220 841 372 286 245 3347 1264 130 54 1095 81 92 156 187 126 150 558 339 498 262 84 390 202 112 146 240 490 772 208 232 85 78 2903 1277 299 120 188 133 166 122 2353 74 104 96 59 98 825 2003 120 221 103 81 1485 152 200 753 93 220 167 70 111 105 124 150 77 227 2084 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 73 463 281 115 128 90 139 73 61 70 68 94 56 364 644 257 88 86 63 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 1567 2976 1158 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 67 99 1140 194 809 337 305 231 347 252 91 194 148 167 171 75 79 87 147 454 265 160 98 385 298 109 113 130 86 108 200 276 115 401 293 76 278 105 222 76 112 187 323 152 70 64 119 645 1281 133 141 116 91 208 131 246 193 177 500 124 82 269 76 137 117 69 168 174 76 69 135 335 522 61 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 166 137 443 406 235 301 354 284 1060 572 347 159 339 227 294 524 489 317 193 234 163 264 635 77 562 221 129 448 429 287 254 191 211 408 225 241 518 494 491 443 563 692 491 110 436 167 239 416 220 353 612 248 360 198 194 159 358 272 179 337 165 515 262 700 694 397 578 151 413 157 269 322 284 412 179 334 277 202 242 576 915 263 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 97 592 227 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 135 81 109 74 135 85 73 66 69 58 57 54 141 122 134 79 67 63 62 81 113 56 88 60 120 86 85 79 73 60 63 65 71 65 60 57 71 127 90 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 76 177 200 74 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 1140 1866 788 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 78 86 58 169 325 165 181 261 120 90 113 120 79 229 182 119 58 248 57 359 243 116 332 241 81 117 74 69 196 247 141 213 127 89 178 154 86 131 150 214 159 97 61 75 183 169 67 182 157 178 163 155 90 145 187 69 99 170 83 78 75 176 269 111 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 80 267 117 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 446 120 363 402 55 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 67 62 58 66 90 59 61 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 651 665 71 60 57 65 303 774 108 367 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 79 55 58 68 58 69 66 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 62 111 212 124 129 170 261 161 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 194 170 73 74 117 318 118 70 136 128 115 146 155 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 73 64 85 80 80 83 414 65 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 62 64 90 60 79 71 60 70 68 82 105 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 66 137 224 116 147 385 56 71 147 57 216 232 164 204 114 64 194 113 308 58 153 78 136 137 250 88 89 65 154 89 50 271 145 92 100 127 67 77 89 78 220 308 103 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 432 267 691 579 65 325 202 137 191 227 271 236 86 207 301 125 68 94 286 231 81 296 66 114 106 376 163 78 167 118 202 493 73 103 146 624 67 100 98 197 239 169 179 128 212 210 178 418 219 93 62 63 403 81 308 101 132 130 250 79 357 181 222 390 120 184 152 321 228 266 104 144 514 109 109 190 188 470 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 56 76 54 79 74 72 97 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 155 89 136 98 73 148 65 96 61 122 126 115 74 100 74 179 108 138 104 80 148 67 71 57 131 64 59 121 67 60 71 95 57 219 142 106 80 61 74 109 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 11360 21415 30206 26760 3880 32484 2732 29996 33393 32579 33009 30784 17527 3517 25123 6345 23708 30283 25595 23670 13485 22814 17575 10096 13866 21350 7476 22075 33430 13947 26575 23519 10139 16596 30086 13294 25874 22860 12754 21583 32147 17713 13452 15349 31180 28962 12068 33306 5855 33578 30195 22331 29716 33075 8183 29257 10941 33773 10350 16771 2596 5629 18961 31658 7655 19080 19965 31209 28664 33096 32190 1927 23262 12604 31540 26392 20989 20848 26190 20478 9615 30138 24247 13585 31986 31685 32535 29931 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 64 75 71 75 117 52 85 83 53 69 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 73 55 92 74 64 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 59 61 64 73 66 73 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 99 81 114 116 197 79 119 65 63 109 64 62 68 52 56 74 184 101 57 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 94 274 105 136 67 541 256 129 91 549 93 81 305 307 106 411 70 95 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 121 99 103 220 57 78 95 110 72 66 59 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 84 77 137 97 196 72 174 115 116 114 167 82 98 161 83 131 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 104 62 108 144 66 88 84 62 791 83 76 122 95 60 67 120 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 68 54 92 75 85 58 53 58 97 65 66 86 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 61 4389 3162 79 69 85 60 60 54 71 143 80 72 88 63 73 83 2549 9945 63 189 74 55 3734 94 63 86 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 76 78 89 2200 97 1435 202 247 228 64 108 86 97 113 171 101 70 75 65 55 367 233 134 203 134 72 91 94 74 92 116 139 80 75 73 77 220 224 92 83 144 139 1479 3839 84 66 75 166 135 65 96 143 1124 74 152 273 87 148 108 93 99 101 72 120 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 95 94 170 92 79 1232 81 448 172 84 67 146 199 117 156 503 71 68 97 577 133 1240 104 125 71 88 1081 321 131 71 122 64 420 77 407 98 77 198 79 171 380 114 62 666 954 132 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 74 99 110 112 84 129 86 87 79 66 78 118 66 89 115 75 70 125 100 64 79 77 81 89 62 72 111 110 58 69 80 78 67 108 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 852 713 2626 1029 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 72 52 71 136 74 62 131 74 69 79 161 64 113 76 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 54 77 68 68 69 56 56 58 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 70 96 75 138 56 72 79 164 95 83 65 90 94 70 81 103 98 76 123 69 102 78 70 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 243 97 295 141 76 133 61 270 191 63 61 104 169 72 78 188 228 129 282 75 71 184 80 83 94 242 132 204 118 224 252 116 129 207 148 83 282 141 133 125 89 75 81 267 125 64 60 166 192 77 136 76 99 112 77 72 59 104 82 267 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 73 60 71 116 66 97 68 95 64 105 93 76 70 76 123 91 80 89 69 89 75 90 103 60 51 83 147 84 136 127 57 66 78 87 138 62 67 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 74 69 183 244 165 245 69 437 83 275 84 146 76 219 92 215 198 137 84 218 61 181 61 149 212 58 70 56 558 156 107 138 221 152 271 67 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 87 65 98 97 60 81 87 130 72 96 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 4906 20299 6898 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 925 54 915 3920 1274 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 81 143 106 76 93 100 63 127 166 142 77 58 89 97 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 95 90 163 141 67 92 68 94 101 68 62 99 80 154 69 151 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 102 70 115 166 88 80 145 76 66 106 89 73 113 73 100 128 91 106 188 82 81 70 56 115 93 54 129 80 108 80 69 135 102 85 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 96 101 392 142 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 63 72 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 147 90 693 158 132 484 106 60 141 184 97 187 79 97 260 272 129 383 68 382 173 55 1230 102 154 77 226 330 121 83 226 251 136 310 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 91 132 772 207 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 64 53 61 65 61 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 67 58 64 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 51 64 88 69 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 61 75 55 63 62 69 57 55 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 78 62 50 63 59 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 72 75 59 60 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 81 50 61 68 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 62 58 52 64 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 58 108 61 58 54 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 50 72 54 51 62 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 68 67 60 56 69 58 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 60 54 55 67 52 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 56 54 58 54 82 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 195 234 368 290 275 271 350 301 161 441 89 254 258 209 157 476 306 1691 936 213 200 892 542 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 350 163 420 648 3589 155 69 2226 128 207 179 139 65 712 608 467 581 287 216 206 72 470 425 84 147 617 392 125 180 94 153 342 226 210 296 516 84 644 720 99 333 538 459 77 466 380 120 483 284 208 357 233 389 396 350 137 346 225 451 139 84 412 1083 1786 3878 215 160 307 523 199 182 228 261 2759 430 349 244 73 167 433 116 435 458 67 563 548 82 134 110 159 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 136 147 165 163 179 136 190 223 144 180 138 192 240 143 281 172 171 201 186 155 154 168 113 180 150 131 204 213 157 208 202 165 159 155 162 209 185 195 211 180 215 138 205 225 150 135 183 173 187 152 198 138 136 199 188 241 187 133 238 137 187 191 215 131 162 153 104 200 161 287 212 158 191 219 164 167 205 189 178 203 153 156 155 222 202 179 188 176 210 175 158 167 184 205 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 177 204 349 329 248 141 226 177 296 291 261 301 212 174 364 168 234 254 222 294 135 343 328 247 172 271 188 162 362 219 319 241 315 245 220 332 273 195 153 342 172 190 220 302 361 358 352 354 329 199 192 193 180 231 329 341 337 359 229 233 392 341 173 315 356 177 347 200 194 235 247 231 373 187 304 322 193 178 69 211 189 221 311 181 357 191 241 194 239 348 278 394 222 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 67 62 152 60 73 56 87 116 80 114 111 106 74 95 79 61 78 76 69 98 89 101 125 91 83 57 96 97 141 130 109 89 82 102 56 77 91 61 66 116 100 115 63 106 67 146 93 82 70 169 176 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 71 159 80 155 121 66 96 69 81 57 223 153 68 106 62 90 51 180 137 213 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 79 479 624 91 57 67 57 69 60 52 83 59 66 84 63 140 1571 61 70 873 84 54 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 62 136 60 58 57 77 55 60 66 56 81 57 60 69 65 68 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 303 416 229 4498 127 4586 186 67 77 238 269 111 277 74 195 91 80 67 281 92 93 77 232 138 117 204 130 154 146 303 148 241 250 241 66 221 297 130 83 253 149 231 65 283 77 69 86 202 3323 7086 59 156 143 162 154 235 4827 122 211 65 187 129 137 76 215 134 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 79 66 116 53 196 64 69 80 131 169 76 150 105 242 178 187 95 172 58 68 169 136 64 57 56 173 152 199 56 140 144 184 270 188 119 164 91 189 142 105 55 130 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 288 323 339 343 358 116 419 482 293 469 99 84 340 283 223 313 130 245 349 459 296 288 284 214 210 220 557 123 440 313 210 534 463 227 330 330 311 277 320 257 327 459 438 234 195 464 341 170 469 224 340 370 311 116 341 425 250 439 156 386 111 164 290 115 281 330 291 346 381 319 356 335 384 294 299 479 367 183 414 362 262 271 241 344 321 176 389 438 475 383 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 451 535 1107 1091 125 412 223 70 887 793 446 996 112 122 1158 548 388 816 257 611 266 806 837 528 289 506 447 424 1068 257 883 318 464 729 505 490 901 484 553 985 381 514 601 1165 1017 843 670 1151 1104 310 730 412 505 651 953 118 673 952 427 565 429 962 73 529 647 81 191 630 407 512 477 507 805 452 860 1041 84 531 575 554 324 182 483 589 485 795 366 431 585 442 831 600 995 584 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 72 151 125 120 72 175 94 67 61 70 143 176 72 77 172 106 149 125 69 87 145 75 93 149 173 122 164 117 84 205 139 151 80 170 161 81 96 82 80 87 191 159 63 132 111 125 101 158 157 87 131 55 206 61 144 250 188 69 223 139 229 106 71 107 89 111 130 88 77 140 145 86 109 103 100 151 118 103 200 94 66 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 95 102 65 62 97 119 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 94 157 182 56 144 193 228 114 94 61 117 306 121 152 63 177 95 114 73 232 152 117 118 81 137 84 126 136 139 110 96 237 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 60 119 119 73 107 176 84 97 97 111 67 105 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 76 85 63 83 83 60 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 429 345 578 202 533 149 972 685 67 83 118 763 744 103 431 323 388 550 307 561 55 244 318 600 813 365 373 65 745 74 113 573 76 161 632 505 298 296 230 1158 231 453 110 291 188 77 114 552 109 362 97 332 256 778 145 685 142 478 321 767 368 311 789 179 472 135 1384 433 83 255 482 398 663 659 322 172 563 629 73 586 423 234 353 854 376 360 86 199 82 217 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 390 249 277 207 107 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 73 60 67 75 99 61 54 68 61 68 60 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 123 174 197 243 66 202 242 236 177 184 277 224 86 152 152 111 197 96 211 236 225 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 436 854 695 185 215 187 93 173 58 563 810 175 509 337 497 140 58 330 191 275 711 281 278 266 209 226 408 306 163 276 434 153 413 847 314 436 553 102 490 260 114 436 513 208 297 427 637 542 601 148 390 110 361 98 325 703 285 176 385 559 88 124 250 602 390 477 233 76 70 616 361 441 267 61 562 433 59 75 70 100 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 160 90 84 88 52 71 92 89 54 73 59 71 88 61 126 66 118 78 86 77 52 104 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 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 339 344 687 679 620 485 504 346 569 431 384 607 283 301 767 403 356 464 342 579 401 460 537 314 333 537 344 300 611 456 626 378 441 550 487 565 422 424 335 648 405 324 462 619 659 647 701 688 607 391 631 306 510 559 628 472 413 448 413 377 580 583 420 490 379 472 749 575 339 375 570 357 658 355 563 547 383 463 342 420 337 282 424 607 305 551 313 401 406 451 489 377 650 409 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 104 582 252 153 1218 75 1688 718 878 1041 406 138 63 290 128 369 584 829 397 163 373 73 166 157 1282 116 1865 1307 290 1546 941 77 198 536 120 353 347 206 238 541 1239 120 186 1021 355 185 894 98 505 516 208 559 833 90 741 127 771 199 208 107 378 1108 116 143 705 600 588 670 724 245 131 759 605 1014 153 443 400 97 436 157 94 565 747 1267 801 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 120 131 275 233 722 96 180 373 183 173 73 178 132 157 263 147 146 199 123 259 117 141 190 134 91 202 155 139 208 152 171 124 196 150 118 249 204 137 148 285 90 146 163 214 187 260 220 169 251 156 157 111 121 120 247 150 147 177 189 63 179 197 131 275 186 431 774 176 109 166 191 122 186 182 133 215 624 169 141 131 120 135 109 192 102 215 144 172 182 178 152 188 116 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 100 167 139 312 402 171 96 224 447 105 337 219 86 92 144 81 63 247 185 263 106 374 488 176 442 76 298 288 248 150 133 206 514 109 143 146 132 152 117 253 83 93 124 161 70 101 370 75 105 128 402 57 128 85 71 200 126 66 108 164 65 114 192 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 275 385 205 436 210 320 196 679 652 1214 144 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 78 121 71 1846 1359 65 104 64 55 79 122 84 55 70 93 77 79 91 68 81 56 97 64 58 1537 1771 85 78 64 63 111 59 1027 95 60 70 80 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 88 75 79 63 60 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 67 98 80 52 641 75 770 94 85 81 397 1170 93 597 60 682 72 398 64 1443 1423 66 67 3160 392 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 543 432 503 486 328 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 77 67 57 62 73 72 67 125 77 57 62 58 65 96 79 70 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 69 105 134 178 65 188 79 70 84 71 81 69 160 124 106 92 82 115 262 122 132 183 146 79 77 62 64 77 203 226 132 147 120 89 155 91 92 114 129 99 130 117 64 95 116 108 156 133 110 180 159 113 75 88 143 135 146 66 140 93 94 123 106 65 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 216 54 153 136 95 251 124 50 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 66 117 99 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 97 166 75 90 65 131 87 78 61 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 110 110 161 251 197 153 198 107 136 309 222 227 167 356 77 224 550 455 99 216 152 226 173 293 114 269 195 105 400 92 315 282 182 157 184 152 438 125 263 196 153 98 270 453 157 158 146 118 75 289 262 467 153 304 199 109 252 168 565 311 142 94 402 129 495 121 144 156 125 136 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 143 123 174 233 324 290 206 132 216 268 330 311 195 408 149 189 601 508 130 251 227 310 192 395 226 263 313 260 393 123 374 296 209 230 251 137 413 195 210 314 243 212 359 402 220 222 187 158 118 276 303 473 271 388 220 163 351 176 666 333 235 74 110 433 134 517 143 180 172 189 203 137 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 78 85 70 68 63 67 77 65 62 110 66 91 68 53 70 74 63 56 64 60 70 54 57 76 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 60 71 66 59 87 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 62 85 67 58 61 70 75 63 61 57 70 52 70 59 55 51 52 53 66 70 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 2518 353 171 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 107 129 152 161 200 148 119 134 190 153 130 188 95 102 126 101 98 101 68 111 155 89 85 116 57 107 58 209 85 207 153 103 186 181 129 97 120 86 121 176 221 101 71 202 101 77 163 79 151 139 129 116 120 171 79 140 80 115 116 106 198 184 79 134 66 69 137 127 123 119 85 103 76 65 109 109 96 139 122 118 72 108 125 117 99 113 118 152 132 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 1299 423 1347 1389 74 129 121 409 334 98 726 401 232 171 420 628 148 95 178 348 60 134 582 118 87 302 306 779 340 130 69 324 577 70 99 127 108 100 462 76 104 296 117 403 410 262 166 61 235 650 956 875 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 175 129 140 116 108 110 252 80 145 204 128 99 126 83 92 134 91 69 80 164 110 101 69 625 69 160 63 124 65 86 84 155 147 115 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 541 128 1097 840 257 388 136 364 345 139 325 1370 760 225 1030 514 1329 131 171 594 572 507 650 898 230 635 423 227 997 624 248 387 558 188 518 1182 870 1001 621 155 571 513 305 1302 922 209 308 370 613 551 505 349 332 234 574 119 836 810 147 227 616 323 352 616 299 86 440 394 113 772 416 278 83 150 545 324 566 405 818 719 62 240 200 105 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 191 145 54 154 197 109 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 65 96 65 78 79 60 72 72 64 66 55 80 70 62 53 62 76 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 158 72 90 62 90 64 148 71 83 70 118 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 564 259 84 148 69 63 208 402 158 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 137 127 351 320 339 480 441 207 311 529 236 64 315 154 318 127 183 493 265 96 183 236 711 140 598 333 221 580 285 138 382 158 269 409 55 219 309 343 252 193 336 337 450 145 448 93 350 261 408 220 303 142 227 119 157 226 252 362 249 132 314 261 80 162 223 270 345 314 387 117 251 351 187 540 80 62 201 143 203 284 142 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 97 771 385 109 150 82 119 63 96 78 86 62 87 69 91 108 122 76 107 73 56 90 85 118 70 71 83 81 88 76 63 75 58 184 393 559 78 114 56 189 71 65 90 63 71 62 77 64 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 82 120 100 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 126 65 64 69 60 109 81 73 76 88 63 57 63 59 92 77 70 103 61 68 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 575 572 703 993 7403 424 3760 594 436 408 759 617 188 455 114 175 502 300 203 192 62 326 143 221 532 105 537 347 97 591 423 69 208 390 173 281 296 200 599 279 143 1196 454 201 413 69 495 231 210 434 996 301 81 584 63 227 3144 7048 202 261 263 286 82 582 582 592 4067 205 172 352 640 247 255 246 246 295 125 568 164 82 820 890 684 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 52 69 150 1360 1955 584 419 2173 667 103 219 65 503 58 166 75 116 103 2493 127 2289 1415 198 2015 118 141 110 121 362 118 129 212 342 63 1743 164 174 1545 692 368 185 136 1145 101 110 70 63 170 95 95 156 1091 70 147 96 112 1283 170 606 137 143 806 104 187 210 209 190 72 738 1096 120 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 68 138 125 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 111 124 73 145 118 107 98 116 131 169 188 76 71 139 121 145 131 96 160 109 179 105 153 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 505 707 643 861 689 157 272 295 133 911 509 150 811 82 348 407 67 72 785 571 264 121 582 71 150 241 94 99 596 67 59 483 828 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 84 177 229 391 277 311 66 55 164 133 94 118 153 153 274 170 166 277 143 167 214 107 104 56 242 179 152 157 115 192 81 220 59 121 78 182 273 164 93 101 330 288 350 218 210 259 82 145 198 63 230 136 229 110 165 241 82 212 225 235 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 105 72 86 57 59 62 59 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 636 136 105 95 118 351 57 180 109 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 2525 3643 1564 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 88 87 4792 5569 1431 2831 6832 483 154 614 190 464 309 84 161 151 165 3511 189 6742 7251 402 6252 211 170 167 270 285 215 169 362 410 2831 123 463 4391 3046 662 293 2151 76 105 264 4363 270 91 131 6550 660 813 363 372 2691 164 357 594 122 455 84 1631 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 86 87 56 63 102 79 57 72 78 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 260 188 161 76 413 393 241 844 214 103 189 116 139 455 153 142 78 206 87 172 416 70 190 129 95 393 246 208 388 236 237 111 220 144 245 301 141 369 113 610 242 60 466 172 248 313 319 150 535 184 113 58 479 65 74 130 100 305 222 78 393 450 241 295 70 186 243 733 379 127 236 398 96 215 145 67 376 401 642 443 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 253 133 280 354 69 223 333 234 208 159 441 164 338 83 167 122 253 256 192 158 82 207 123 380 77 410 258 134 291 273 97 125 74 198 310 141 180 141 292 365 58 137 331 359 130 260 60 232 147 139 232 218 102 197 86 193 107 245 218 192 114 225 199 288 243 258 251 176 153 119 118 275 196 160 248 112 166 249 151 229 266 335 176 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 196 125 170 211 93 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 72 87 55 84 109 52 76 66 64 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 66 182 152 148 859 76 404 422 476 400 991 160 137 149 112 127 321 179 180 166 248 110 94 148 712 83 248 118 92 480 310 247 311 185 237 133 265 104 264 294 214 358 235 672 174 695 170 363 290 236 179 697 240 148 81 375 100 123 262 686 119 144 355 231 140 446 523 260 237 301 265 173 1102 265 184 228 274 142 73 236 165 67 365 487 823 407 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 634 296 143 404 200 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 155 514 428 466 168 898 1049 792 1958 597 364 451 323 92 302 928 453 473 347 540 276 185 412 1246 137 499 279 241 973 607 523 859 469 672 382 597 362 640 819 553 846 429 1502 555 125 1351 391 715 653 720 461 1464 582 355 173 1124 197 320 90 217 346 304 800 626 331 957 1073 685 666 83 620 513 2047 739 419 595 668 355 284 564 441 224 829 939 1679 1003 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 377 393 209 353 175 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 89 153 182 57 85 155 91 138 74 71 55 60 95 108 64 76 77 65 76 142 82 114 55 61 80 175 101 55 82 70 64 77 120 55 65 107 83 63 75 75 70 86 76 113 68 94 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 80 76 75 483 404 65 377 429 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 212 88 230 133 154 273 101 109 368 77 69 167 247 109 57 188 60 121 77 140 63 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 70 174 98 133 1271 494 238 298 192 456 133 87 181 119 205 86 122 80 151 112 71 312 136 237 204 165 154 154 182 109 180 87 115 199 137 193 131 368 163 336 193 197 177 156 119 342 148 64 59 270 68 87 826 1095 73 209 173 68 238 263 165 150 599 92 144 434 254 111 92 114 96 60 238 103 50 275 180 341 262 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 273 228 517 442 3983 123 2669 63 135 135 121 54 86 79 58 214 280 95 226 203 86 260 70 213 77 125 90 110 67 92 90 199 263 197 150 76 73 55 156 157 178 93 80 76 122 68 67 219 142 85 72 306 85 113 2392 4112 144 121 144 174 60 103 95 2435 245 118 245 260 89 139 66 202 391 85 523 106 69 315 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 89 52 63 137 91 57 78 55 226 91 62 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 594 343 1108 928 215 289 176 273 732 333 249 1664 1025 456 1419 488 837 235 1351 1409 1203 257 663 1126 1044 569 513 451 241 732 530 1334 745 1347 256 1425 1544 78 1174 1320 567 1137 940 1725 288 1611 740 602 736 675 474 1453 557 259 741 1421 656 347 637 1184 109 328 1493 256 825 1468 1368 156 190 708 347 129 1487 1124 639 324 1311 1550 492 1453 363 153 1137 844 291 251 182 252 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 7027 21215 12367 13770 289 14308 304 11612 14535 14641 11673 16390 10893 412 10712 5782 11352 21336 20040 19469 15504 19968 5013 9115 6232 11718 4995 11518 12886 10200 11470 17093 947 8816 20335 7193 11401 20081 10712 10088 13464 19624 1143 16652 11838 17195 8570 13859 720 19356 13688 8665 14842 11677 792 21486 4189 19968 7819 8703 78 262 17212 14714 796 7157 20332 20531 14608 14690 13070 192 20753 6987 14529 20407 22426 9232 18681 19421 3287 23842 8353 7019 23275 14323 11257 14836 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 9337 9220 8591 10827 7330 9000 6715 9975 8717 6897 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 59 67 90 60 137 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 733 66 257 1203 67 609 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 266 208 261 294 2600 136 879 487 424 500 335 408 204 66 274 59 226 106 339 350 326 286 144 146 142 1144 86 304 183 647 804 176 167 83 114 322 152 147 128 417 460 172 318 394 333 126 488 188 711 165 153 391 407 191 325 83 304 136 288 1710 426 138 204 323 482 400 302 278 766 447 206 257 229 177 282 147 399 85 268 219 284 568 786 230 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 231 263 825 448 2025 346 1517 2243 10953 7715 4188 5956 426 137 2651 215 411 352 73 95 111 91 481 199 1666 10947 169 735 372 306 1963 369 302 425 238 333 633 100 1939 2245 852 71 276 108 6761 4002 357 3402 192 9724 570 292 862 7852 342 90 155 324 231 581 1501 2224 83 132 211 531 185 222 2542 1028 532 857 130 276 8908 210 79 384 487 156 235 219 533 324 200 5202 6287 383 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 95 193 136 91 78 65 175 113 105 72 93 219 204 56 182 153 64 76 55 87 223 69 92 96 88 83 85 104 116 105 115 81 111 85 115 137 61 60 65 151 81 83 99 77 140 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 136 202 555 179 1954 241 1477 1903 9977 6693 4277 5325 249 92 2209 126 282 258 408 85 1412 9468 103 597 310 202 1606 224 210 245 148 139 328 1655 1858 636 70 170 6547 3267 238 3113 148 8690 476 133 622 6530 275 65 73 223 143 346 1301 2223 173 129 338 145 139 2147 918 425 1009 57 172 8296 144 252 412 76 143 163 358 199 159 4522 5453 282 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 81 6766 5862 137 64 335 68 109 121 156 419 58 55 203 114 115 188 4780 8319 374 863 60 3459 75 716 549 90 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 58 55 70 386 562 254 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 202 224 509 281 3320 144 2188 1299 6820 5111 1559 4215 159 106 1702 118 150 199 66 73 78 218 242 204 760 6897 381 168 101 1026 289 302 127 92 166 277 182 1139 880 547 84 160 3691 2241 153 1778 282 6123 225 113 685 4091 306 84 211 61 528 2292 3725 72 136 368 273 108 437 1499 357 519 1539 74 134 4193 129 142 310 94 163 439 381 229 386 3335 3617 269 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 144 256 128 443 89 570 239 146 3668 3490 298 80 2283 93 197 83 135 106 81 144 1480 618 86 677 501 124 619 112 138 152 129 129 332 1587 1882 506 113 238 100 3783 2833 134 1151 128 449 134 367 3426 136 131 129 286 137 263 109 131 164 401 161 105 75 69 1706 628 448 69 249 117 375 71 63 148 269 113 108 135 109 2593 3709 199 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 71 116 231 114 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 114 139 158 222 108 629 144 71 101 200 131 108 103 89 394 183 168 147 109 102 112 179 77 71 69 62 51 806 84 80 123 68 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 62 479 365 212 1077 769 199 656 283 85 1045 165 73 173 117 603 355 257 78 910 98 633 75 367 496 226 53 237 489 104 492 511 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 58 81 64 66 72 57 54 70 80 112 69 53 80 61 72 66 74 50 89 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 60 234 78 101 104 84 267 135 67 98 90 99 119 62 92 71 193 130 120 73 148 119 77 60 143 84 70 136 139 87 95 117 122 109 125 73 107 60 59 106 120 66 163 62 105 60 67 63 163 101 155 80 112 168 89 77 84 132 149 123 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 66 52 110 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 67 57 70 111 73 71 71 68 88 60 132 93 56 60 101 145 74 98 71 95 114 125 86 74 62 86 127 58 81 58 90 71 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 546 351 143 246 268 171 108 165 462 62 234 153 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 137 71 108 205 224 765 151 67 54 103 68 91 160 199 76 56 96 84 116 132 69 263 133 179 94 174 130 123 79 59 203 80 69 62 121 110 97 672 61 64 91 144 142 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 86 99 67 484 68 114 85 188 125 72 79 125 92 464 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 177 130 593 239 82 234 215 247 397 299 201 85 149 212 230 91 224 162 94 187 176 425 87 75 54 280 196 179 315 262 127 128 156 282 256 88 405 217 195 251 86 252 311 249 233 244 293 118 85 155 62 329 99 166 67 187 191 175 179 439 208 330 144 252 358 192 133 180 120 281 348 166 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 827 2448 2019 1375 157 5833 156 8953 9621 6430 6036 1615 2464 85 1235 907 1669 3069 6343 1617 1116 1406 940 994 616 13652 785 9849 6488 1687 9363 6975 422 840 3371 833 2227 1165 1255 980 4907 5116 423 1169 6737 1876 1465 7476 240 7744 4938 791 5890 5474 226 3941 629 3824 1126 2214 124 1481 5290 190 887 4981 3181 2712 5352 4449 1891 835 8338 3173 3546 939 4106 1550 385 1659 914 890 2883 4449 6841 4172 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 340 212 417 412 1608 211 1341 87 64 115 66 72 159 214 191 198 241 84 283 105 57 100 170 135 126 140 90 227 210 176 134 60 57 91 261 152 162 130 116 81 173 151 187 74 240 140 101 1339 2407 132 165 194 178 233 101 1073 216 82 87 234 266 304 163 471 76 558 108 83 69 175 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 127 157 60 92 100 62 53 121 62 51 106 78 63 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 372 131 132 74 189 105 165 70 157 136 121 60 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 71 62 74 128 55 60 67 72 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 910 671 448 1004 404 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 88 139 207 156 140 357 93 125 73 217 293 170 210 123 178 77 165 126 329 166 130 176 163 268 103 87 207 113 134 151 199 175 63 180 115 120 125 99 69 189 295 167 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 71 70 97 224 59 125 90 72 79 70 65 130 114 76 160 117 101 167 58 90 97 211 88 55 71 80 99 67 64 204 179 80 129 73 96 80 111 69 107 118 77 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 50 154 163 56 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 78 133 85 63 51 87 73 81 72 53 63 66 61 64 62 59 77 62 71 83 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 2116 3095 4005 4112 858 389 764 498 563 414 523 353 268 258 91 237 3413 468 381 232 91 1512 322 184 743 77 668 312 211 585 372 97 237 3827 206 471 114 173 269 479 411 151 299 531 371 141 434 484 374 278 353 407 79 287 221 3998 125 313 313 923 239 260 232 264 340 275 453 336 862 269 177 505 4184 244 273 307 326 1945 122 3240 232 435 392 619 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 66 72 94 85 68 209 203 172 101 169 55 114 87 74 76 84 62 70 261 88 229 77 82 77 68 78 89 94 71 77 161 170 58 167 169 121 177 93 73 63 63 112 130 93 66 62 128 79 72 89 96 104 89 175 181 228 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 526 401 354 763 315 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 143 84 80 137 99 115 116 116 200 87 78 127 87 82 126 105 94 155 108 110 60 91 113 183 84 69 119 61 65 70 106 80 165 111 84 85 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 532 446 1025 1574 833 1403 5224 4692 1724 736 525 638 134 445 865 4831 3789 2697 500 750 340 5805 160 1580 900 250 1429 4598 3626 745 3088 219 312 505 2291 5310 3764 1568 692 191 5567 4608 799 3619 2151 1337 3665 360 1024 253 1047 3129 748 2854 4609 794 1263 1573 4663 2827 5003 657 3620 3826 1651 3733 454 1113 128 1022 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 115 103 81 156 71 124 82 68 101 63 67 106 118 63 53 55 66 67 78 80 78 113 59 72 115 102 71 57 79 64 76 84 64 65 67 71 64 69 55 61 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 586 426 937 1337 98 575 58 53 782 1223 981 931 683 652 768 110 373 858 2399 1818 1262 277 402 330 2065 183 943 573 216 974 2972 635 489 616 567 310 468 1146 2298 70 1558 1019 604 279 1365 1009 543 597 1024 826 2157 209 744 186 342 1332 464 688 2671 654 1246 697 2053 570 1189 456 2185 834 525 1868 278 892 215 700 983 866 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 184 4885 85 5147 5439 4640 5478 4831 1630 4477 715 2793 3928 2670 1845 692 2297 5382 938 5254 5119 1610 5778 3694 2784 2454 1648 2237 3492 3119 4177 2414 5718 4733 1501 5723 4230 2617 2967 2328 5570 2683 580 1559 1447 85 156 2229 4444 2285 3163 5308 3759 2983 57 3319 2353 5083 2813 3061 1200 2610 56 862 6225 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 64 342 116 131 83 55 78 276 134 244 64 140 74 241 345 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 236 159 119 217 89 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 216 173 151 270 97 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 97 61 92 126 53 67 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 56 141 81 101 65 75 53 86 61 81 70 67 61 59 78 74 65 80 98 74 56 77 77 68 96 118 71 57 74 86 58 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 85 101 84 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 1234 2352 3262 2897 440 3433 324 3193 3694 3278 3364 3246 1889 425 2721 715 2564 3178 2653 2644 1411 2508 1900 1121 1444 2493 851 2646 3665 1487 3388 2374 1109 1824 3141 1487 2847 2550 1362 2328 3203 1962 1440 1629 3453 3149 1270 3446 697 3442 3239 2458 3219 3352 930 3222 1212 3571 1194 1841 316 709 2143 3149 854 2140 1981 3342 3123 3663 3527 204 2486 1377 3358 2854 2625 2331 2847 2264 1052 3220 2582 1452 3623 3287 3437 3309 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 2626 2716.6700000000 90 2626 5 5 2716.3100000000 2716.7900000000 0.4800000000 561 4902 0.8550724637 75 138 2716.5000000000 461.4245736770 5 100 452.0000000000 False False 419 307 237 913 384 2627 2722.0400000000 90 2627 5 5 2721.8900000000 2722.4100000000 0.5200000000 562 4856 19.0000000000 2 2 2721.9100000000 100.0000000000 5 100 218.8000000000 False False 216 154 171 442 111 2628 2733.4500000000 90 2628 5 5 2733.2900000000 2733.8000000000 0.5100000000 565 4824 7.0000000000 1 1 2733.4500000000 101.2000000000 5 67 101.2000000000 False False 121 67 125 110 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 62 227 74 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 880 503 508 1848 672 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 83 346 193 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 110 135 253 199 201 249 146 138 252 76 177 176 63 147 282 212 1112 520 128 137 612 356 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 177 133 224 179 1755 160 137 1010 111 186 124 86 85 103 300 304 151 370 179 154 154 131 192 241 91 175 343 215 91 90 121 98 245 172 159 273 275 94 353 257 99 195 286 360 149 361 139 201 197 180 195 220 170 229 106 112 267 108 199 148 307 163 98 114 569 889 1795 231 173 152 217 184 171 132 202 168 1295 241 165 137 71 98 148 215 85 154 241 268 368 318 133 132 108 178 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 77 122 117 82 78 101 91 107 101 137 106 101 72 125 104 106 115 101 97 78 143 119 104 83 91 113 126 105 122 67 116 95 87 82 100 94 116 117 115 62 109 91 128 142 108 127 130 74 83 71 56 70 137 141 146 137 101 78 139 141 98 98 150 94 137 125 93 159 97 91 100 88 126 96 75 89 74 107 110 79 126 91 65 97 74 137 124 138 111 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 122 102 167 181 80 83 73 95 139 125 120 126 156 103 96 139 78 257 88 149 118 115 100 112 86 106 173 80 85 97 160 109 114 146 95 113 123 91 98 104 153 142 163 142 143 127 91 81 69 123 71 118 111 171 66 128 114 131 77 128 75 55 92 80 67 116 89 75 159 91 104 134 128 81 89 80 109 164 82 101 99 106 188 163 159 118 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 127 123 109 104 69 100 59 173 108 76 167 130 87 80 78 143 121 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 103 62 151 184 71 68 84 75 60 76 95 146 72 100 105 96 139 98 184 75 66 107 76 99 61 102 68 125 115 88 156 96 67 67 116 94 133 196 81 147 79 78 137 74 119 108 94 62 154 79 67 129 59 64 81 60 65 148 74 55 119 66 65 64 72 65 68 91 139 63 97 87 57 93 93 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 137 181 85 900 75 861 113 100 125 66 138 89 124 59 88 83 73 82 66 124 81 123 126 121 51 107 158 54 132 62 113 128 108 645 1271 66 81 132 904 92 89 112 60 70 97 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 64 102 65 64 76 70 81 76 81 67 50 64 150 51 59 66 142 58 60 64 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 104 107 170 74 112 130 94 107 159 84 58 115 64 97 108 50 69 73 57 118 100 73 126 87 156 63 159 138 131 75 133 156 97 88 135 140 84 112 92 102 93 94 85 60 132 94 152 131 70 86 61 97 88 141 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 68 78 55 73 104 127 63 99 88 90 208 82 102 93 107 67 119 97 81 71 111 183 66 63 106 172 89 70 75 101 84 82 134 93 130 122 132 99 202 157 58 77 61 62 94 229 72 91 245 65 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 54 65 110 70 67 88 57 69 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 76 91 79 107 55 69 68 74 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 248 173 346 127 262 118 626 440 72 442 432 68 251 199 228 326 210 326 144 200 356 473 180 219 464 57 272 100 387 325 188 167 168 733 140 268 69 187 114 101 338 81 196 125 167 129 491 114 414 289 193 439 254 167 511 180 295 75 780 258 152 274 272 407 376 185 83 363 409 85 317 263 142 198 505 234 243 78 69 93 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 511 386 125 763 473 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 144 171 293 232 254 140 309 263 136 118 116 255 152 245 290 130 141 141 173 277 150 70 88 300 142 290 114 263 164 228 271 144 103 137 148 258 255 202 92 258 150 122 165 194 233 216 124 208 198 188 204 218 181 155 188 181 174 217 133 291 174 175 253 176 94 114 296 242 186 169 125 153 268 136 285 257 166 135 103 185 71 210 236 168 131 231 94 151 175 110 233 195 227 260 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 93 113 91 86 156 105 74 67 74 174 155 208 162 69 67 60 105 67 121 66 58 77 82 92 75 59 52 92 110 52 62 127 134 75 65 83 63 101 69 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 288 419 464 562 194 556 613 484 380 430 641 545 184 335 349 274 394 227 520 82 92 526 552 58 126 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 853 216 1335 1403 161 478 130 159 412 427 312 431 158 133 1098 1393 445 1003 628 1029 324 167 783 446 145 584 1279 552 597 537 416 539 736 505 466 718 746 362 840 1400 172 667 793 1133 309 935 699 376 899 959 493 639 831 1214 939 185 1009 387 715 283 744 373 133 616 1214 234 166 614 359 751 1135 228 303 338 507 1034 239 705 923 518 311 156 285 1200 798 898 520 260 974 799 197 279 300 314 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 194 205 425 418 363 328 328 215 344 295 221 357 172 198 455 246 237 256 215 340 275 275 327 187 192 329 193 185 361 265 390 230 262 342 330 363 233 260 211 385 262 172 275 385 378 373 415 426 372 232 358 182 333 341 394 303 246 254 284 249 346 356 254 251 236 297 418 334 207 216 320 220 364 224 317 324 235 273 210 240 192 178 259 339 183 328 160 220 266 267 321 209 399 288 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 210 1185 488 387 121 2326 130 3324 1370 1731 1962 765 334 104 594 242 697 1159 1711 765 432 732 152 309 291 2384 271 3690 2491 524 3013 1842 124 345 1026 194 658 689 434 490 1061 2549 219 330 2106 666 399 1848 143 1065 970 404 1033 1547 146 1468 228 1470 426 431 69 141 678 2074 200 284 1398 1133 1093 1220 1318 83 447 240 1507 1132 2011 255 950 708 200 794 330 217 1087 1443 2356 1509 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 75 156 148 426 131 243 93 95 106 80 96 130 69 105 125 93 164 59 91 122 89 55 137 76 78 155 103 109 111 102 142 133 176 85 173 77 86 131 87 156 130 93 146 89 84 73 137 115 82 129 115 114 122 97 168 108 247 463 96 66 86 99 72 113 132 385 114 65 68 62 85 140 62 136 75 85 112 107 81 108 60 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 443 347 785 569 147 1437 284 1750 778 514 955 1793 617 147 1456 411 849 451 350 542 432 190 387 1044 909 1174 498 1729 1919 897 1790 314 153 419 314 342 1145 110 1224 998 661 510 264 334 872 2097 597 610 169 741 633 577 630 966 213 248 336 398 512 759 162 158 577 1598 205 396 247 303 533 694 1674 411 396 605 457 325 363 941 572 379 223 558 712 202 715 1146 433 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 229 344 183 361 161 272 134 548 566 1052 102 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 55 1086 793 73 61 68 76 56 941 1050 59 79 566 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 88 94 85 67 65 127 94 77 55 55 114 67 217 84 71 89 82 88 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 112 87 54 411 509 155 85 90 68 280 777 103 398 102 450 73 238 53 990 102 931 85 88 2136 291 67 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 495 367 352 393 295 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 75 92 67 77 61 53 69 62 58 85 61 68 79 58 67 63 65 75 93 73 54 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 61 65 102 133 104 64 53 120 75 78 59 163 82 143 96 94 129 153 113 116 81 102 73 90 93 86 75 127 100 61 128 104 102 98 84 92 91 59 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 115 151 150 82 231 121 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 582 394 247 362 371 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 55 68 70 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 72 63 56 59 60 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 149 134 201 313 238 212 251 132 180 377 290 294 197 483 115 280 657 570 122 284 208 262 230 356 159 322 223 146 455 139 373 392 237 222 216 188 569 188 336 244 195 148 346 562 207 202 174 169 103 359 336 606 200 367 204 142 346 219 679 393 197 123 529 168 690 143 177 199 126 134 140 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 173 137 181 271 336 305 233 142 261 348 353 314 225 451 160 211 619 513 121 280 231 380 239 422 298 312 292 274 358 173 403 337 207 261 275 175 450 210 241 372 313 238 364 446 236 244 209 178 139 263 341 539 293 491 258 183 358 200 684 407 233 90 136 479 160 568 150 189 193 215 235 161 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 108 230 223 58 77 93 227 94 187 209 193 90 113 102 190 162 124 133 299 80 110 109 98 164 89 83 257 69 125 192 125 141 192 90 110 73 248 62 184 85 194 198 160 138 64 82 87 115 58 98 149 191 71 78 144 67 69 200 155 197 181 167 68 233 139 247 73 163 108 69 77 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 75 56 73 73 89 55 79 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 1426 194 109 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 136 60 64 69 66 79 60 67 72 78 63 85 91 74 64 73 87 80 86 71 75 54 61 58 69 96 62 61 78 60 58 65 77 52 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 1404 481 1617 1570 180 150 486 362 105 693 445 236 206 458 58 778 66 211 116 216 394 73 156 623 125 59 121 336 317 76 809 348 155 78 392 605 67 100 142 103 118 482 74 175 295 146 419 426 316 178 245 693 1144 61 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 99 96 79 58 68 167 55 67 78 79 80 73 53 66 74 86 62 57 74 377 67 66 68 85 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 88 356 116 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 557 135 1223 893 241 383 134 424 359 175 301 1397 814 214 1057 536 1336 149 193 615 580 479 652 944 255 677 460 226 1070 673 282 389 566 206 517 1198 874 1070 610 187 590 513 322 1355 1029 230 317 404 558 592 511 385 357 234 535 145 844 866 149 241 626 313 384 575 308 97 442 439 140 807 426 306 95 175 558 349 605 446 868 714 89 273 205 152 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 181 205 135 237 153 58 182 209 121 189 150 203 61 263 88 109 74 102 81 92 86 114 94 138 102 68 221 61 123 165 112 190 149 189 94 62 104 81 149 216 73 78 152 166 97 120 64 120 172 77 72 62 199 63 89 166 143 98 206 226 125 239 161 70 120 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 178 124 348 432 213 162 142 202 240 175 149 193 67 87 414 193 130 201 165 370 161 206 266 172 136 293 198 181 287 212 245 164 243 223 192 224 251 200 160 320 157 189 223 283 300 296 326 334 348 181 262 102 179 310 295 125 195 232 170 182 252 236 119 278 227 218 309 291 143 170 229 153 287 100 201 243 149 163 152 184 184 55 174 268 162 292 178 157 254 178 209 202 248 224 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 999 104 60 71 64 493 1512 86 66 76 1000 61 61 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 420 370 106 153 117 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 160 88 76 75 80 106 153 88 101 83 109 109 69 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 460 358 222 318 171 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 226 229 583 521 678 982 820 388 613 920 444 133 571 234 556 233 345 973 503 84 154 312 339 1334 262 1247 643 332 1231 560 242 654 278 480 723 91 387 495 640 533 335 623 639 888 267 773 177 675 493 772 417 590 255 471 221 312 404 345 86 743 505 253 526 510 143 324 422 562 699 524 727 195 525 651 353 1013 141 225 352 211 57 412 542 288 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 54 79 60 83 88 56 80 78 62 58 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 79 500 264 78 107 77 65 63 79 63 85 81 54 94 75 78 101 73 53 87 59 52 66 130 240 370 81 215 54 70 65 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 586 360 59 60 211 541 57 357 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 63 261 174 2263 187 1230 242 192 86 467 312 84 155 157 140 101 215 72 328 285 172 78 301 113 66 180 100 89 198 115 79 90 149 89 167 166 336 186 55 240 54 180 74 175 54 586 113 88 86 115 71 839 2721 143 141 161 103 92 189 115 86 167 1064 155 91 167 81 109 100 181 128 124 92 253 291 106 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 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 447 115 255 593 1107 1278 130 63 519 2486 512 855 1888 512 1228 198 187 237 204 533 243 219 1145 164 563 1501 772 689 1557 111 1077 119 106 112 347 631 1295 1347 381 187 1589 214 865 1988 772 111 1425 94 147 103 217 697 1208 122 121 78 720 457 93 737 1591 118 148 1150 481 215 238 231 132 59 80 110 133 82 216 219 625 469 176 696 721 909 78 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 642 601 919 1268 7582 147 3716 156 382 340 670 288 343 189 1002 181 114 94 910 184 600 232 140 161 253 532 170 327 125 98 1048 142 152 350 148 325 856 149 406 250 396 166 158 253 682 465 157 461 105 3132 7176 139 269 173 182 1250 444 379 369 4023 63 141 332 502 170 194 137 111 324 1964 636 70 1690 539 716 838 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 65 58 73 53 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 127 235 853 256 1114 316 241 1296 370 140 265 67 72 1447 92 1303 880 126 1307 73 61 61 71 213 76 96 143 203 993 113 114 917 448 204 88 73 640 78 62 88 89 221 329 83 642 56 85 803 95 395 170 82 97 410 64 105 145 98 109 446 685 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 51 110 67 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 98 111 77 100 344 387 288 74 54 136 96 169 167 61 140 66 223 236 467 335 77 119 101 325 65 99 77 281 134 283 418 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 92 379 263 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 1131 2856 430 3959 74 3387 4512 219 205 3555 777 1390 175 91 1453 609 4806 2651 749 4429 338 193 1753 2075 352 386 4113 3107 1302 346 118 166 91 3229 326 774 216 149 669 1484 468 451 3287 278 403 311 145 2803 4765 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 276 536 114 671 282 379 1078 81 1028 140 92 113 558 392 135 302 448 750 623 910 623 1156 122 891 436 645 770 149 158 259 791 669 444 592 356 628 314 743 221 451 150 457 168 127 615 910 141 587 143 348 393 1000 923 689 540 874 222 503 106 537 219 174 304 83 774 340 284 76 588 172 798 245 700 790 915 152 116 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 445 96 66 105 67 209 65 72 70 57 221 88 250 51 55 139 155 99 108 430 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 1421 1748 884 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 1532 2271 422 954 2012 143 50 214 76 161 118 64 1177 2112 2543 139 2156 84 102 51 119 194 981 165 1516 1054 225 87 640 96 1196 101 2158 228 272 120 112 901 130 208 150 602 902 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 71 53 74 60 70 62 71 58 56 65 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 65 109 70 59 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 136 123 78 90 200 190 121 419 99 64 89 76 86 234 75 73 102 58 103 190 62 187 116 94 184 124 103 55 117 69 133 146 94 180 321 131 240 72 139 162 182 93 326 83 66 250 194 67 156 115 169 223 148 173 120 89 131 377 163 75 124 203 65 106 79 191 220 353 239 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 150 93 222 243 102 189 71 99 223 143 70 170 64 304 113 221 184 101 165 129 152 129 128 110 102 278 100 309 160 131 231 174 76 113 78 103 233 124 113 139 214 271 94 114 250 248 133 186 58 148 148 152 198 132 103 171 120 134 55 141 198 61 71 169 147 114 155 146 211 150 209 162 150 107 134 155 164 105 130 109 86 172 239 192 204 262 115 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 75 77 86 542 316 220 231 233 508 77 58 84 73 161 81 76 77 124 71 58 75 381 135 233 159 134 172 114 125 80 147 61 89 178 104 194 132 376 114 391 80 184 125 138 111 393 127 62 217 155 175 489 75 89 190 129 69 263 255 133 136 249 156 94 525 149 97 89 143 74 135 88 188 268 408 227 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 67 249 222 233 128 109 72 501 532 403 1006 318 197 235 181 166 467 244 218 162 278 126 115 196 663 67 243 181 126 524 300 271 466 242 302 152 315 202 353 406 285 460 232 815 291 76 685 234 406 355 338 221 720 292 161 105 536 98 165 108 178 150 391 301 150 551 561 330 340 64 304 269 1098 411 237 311 347 185 137 299 227 105 466 488 837 527 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 50 99 112 58 83 113 72 128 65 55 89 70 59 75 97 96 87 55 65 140 78 60 62 59 58 68 83 103 76 98 72 91 77 94 56 148 77 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 58 62 877 573 117 154 90 246 67 108 58 74 70 101 125 91 74 78 85 71 90 79 126 97 183 90 182 103 118 85 76 63 169 86 138 55 566 691 101 75 62 128 155 76 67 319 62 97 223 118 52 57 99 63 124 115 192 145 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 397 293 785 664 29343 132 18969 104 220 359 112 161 140 77 99 170 393 163 343 332 137 422 107 68 317 110 77 123 170 90 125 156 284 414 292 253 119 66 113 66 194 220 221 112 176 181 89 153 73 329 59 232 169 94 445 181 170 17019 29736 219 118 239 233 120 137 74 116 17687 375 204 319 396 149 231 93 267 551 107 787 153 140 74 98 474 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 87 103 199 206 283 184 176 177 235 138 143 285 138 111 227 121 88 136 98 193 131 145 181 79 73 145 70 88 254 104 318 221 147 214 104 154 142 173 95 195 146 108 120 200 194 191 185 317 166 89 197 69 115 151 204 171 117 228 129 88 160 214 137 160 135 258 403 205 159 88 111 92 226 144 204 182 156 133 75 143 101 122 135 153 125 158 79 146 106 133 187 153 290 149 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 727 368 1357 1077 206 321 120 262 858 365 259 2247 1245 518 1816 551 918 247 1631 1859 1504 222 740 1420 1266 666 553 480 250 862 617 1614 795 1678 276 1764 2031 95 1456 1649 651 1522 1028 2123 294 2058 851 662 856 806 498 1854 670 238 860 1672 723 327 748 1521 494 1705 288 951 1713 1880 145 192 807 399 121 1994 1500 801 325 1610 1948 563 1901 408 136 1354 1007 257 216 206 228 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 5997 18119 10561 11904 92 12149 136 10445 12205 12161 10665 14420 9439 386 9286 4850 9629 17329 16035 16808 13202 17034 4399 7918 5397 10322 4377 10313 10925 8584 10319 13654 847 7691 18437 6159 9884 17273 9172 8816 10940 15887 1044 14513 10407 15158 7402 11031 643 15387 12055 7583 12466 10347 675 18857 3558 15737 6857 7601 80 136 15226 12292 691 6175 16320 17940 13203 12295 11470 83 18086 6049 12298 17497 18253 8104 14925 17218 2660 20014 7210 5914 19308 11087 10185 12279 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 14729 16266 16597 15925 15036 16233 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 166 9600 9446 9307 11076 7945 10028 8250 11049 6296 9513 6726 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 473 163 747 404 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 266 206 323 337 2077 138 750 498 477 559 385 478 205 189 274 67 219 108 353 364 370 317 157 171 195 1143 96 375 204 66 750 903 201 205 113 116 376 152 191 132 439 565 154 326 410 388 172 508 220 817 174 195 422 531 209 357 117 351 55 133 295 1340 480 68 167 250 302 548 415 309 288 682 510 234 304 245 211 325 148 394 76 303 273 284 606 883 285 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 179 56 78 104 79 105 55 117 68 80 93 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 154 153 451 252 1251 201 66 786 1257 5862 4030 2364 3247 235 87 1470 139 250 259 71 247 115 912 5926 104 411 209 209 1110 190 170 185 164 177 341 104 1036 1253 448 147 75 3640 2143 224 1909 129 5035 315 150 512 4124 200 63 134 204 90 312 810 1155 95 107 295 92 179 1343 567 301 537 74 150 4749 126 231 262 78 117 68 309 189 142 2839 3376 266 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 143 101 93 68 113 71 76 132 125 175 136 82 57 81 129 80 66 89 109 54 92 97 78 89 126 65 94 57 115 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 125 310 78 1017 137 821 971 5155 3466 2270 2708 105 65 1134 69 146 172 225 61 767 4941 305 169 116 790 142 125 138 73 188 796 1003 361 65 82 3358 1696 142 1677 114 4295 260 69 311 3339 143 108 85 176 647 1137 126 88 139 78 1151 485 245 502 94 4308 92 106 209 73 83 166 101 80 2381 2822 168 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 58 4740 4155 204 84 60 73 140 130 65 76 119 127 77 172 57 90 77 71 71 102 50 92 3367 5784 93 108 367 68 2445 85 92 75 280 61 179 72 78 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 327 216 63 236 318 177 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 112 138 313 172 1945 104 1278 813 4019 2855 915 2371 85 67 1007 88 84 136 52 113 153 113 456 3998 218 124 55 631 187 144 62 69 68 154 118 668 514 383 78 93 2083 1264 71 954 189 3494 158 68 402 2300 200 59 108 350 1274 2081 57 118 213 182 79 291 819 214 305 828 2415 68 78 207 89 250 210 129 207 1881 2045 156 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 74 100 169 100 304 70 406 152 86 2490 2392 194 1558 80 133 112 75 55 83 1008 453 462 336 91 394 55 82 71 108 85 234 1070 1274 369 76 126 71 2541 1883 100 744 126 326 80 221 2358 55 93 103 196 91 188 89 85 146 270 88 53 1174 429 347 65 164 101 201 65 111 186 90 76 98 1761 2570 165 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 387 344 199 493 288 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 118 111 110 160 95 458 107 74 175 97 75 61 70 67 308 129 157 90 122 82 136 57 77 606 69 81 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 174 141 475 338 250 90 449 173 121 68 438 246 65 148 171 80 89 233 204 163 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 195 175 392 405 230 221 179 198 328 143 85 351 155 165 289 204 175 139 212 397 218 288 352 221 159 344 165 189 132 272 388 214 260 349 229 316 302 252 191 370 231 100 242 418 459 301 397 335 302 196 202 130 75 253 379 173 174 282 227 259 310 345 182 317 248 203 288 343 177 219 283 223 393 211 344 318 143 293 200 221 229 125 265 290 234 358 167 210 239 273 348 130 422 293 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 80 173 64 59 73 107 75 79 103 92 87 75 89 82 61 69 81 158 60 104 59 67 85 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 132 87 94 86 76 255 190 132 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 92 73 90 89 69 84 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 418 270 76 165 140 104 59 259 133 77 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 118 75 74 144 106 535 96 62 59 68 95 121 135 57 58 86 92 74 205 60 116 93 77 103 116 77 150 86 85 77 493 81 74 73 101 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 75 294 82 90 121 162 92 77 297 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 111 93 337 168 202 172 151 156 253 193 137 95 181 145 73 135 89 79 117 90 282 65 163 120 118 207 153 63 77 105 178 179 85 143 153 128 188 64 148 186 173 134 145 237 76 134 63 211 56 126 130 128 123 128 60 286 137 215 94 153 227 108 97 115 74 208 229 130 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 663 1838 1401 945 80 4591 78 6618 7123 5055 4696 1263 1874 84 973 744 1276 2289 5039 1135 894 1050 659 786 555 10480 603 7524 4932 1285 7242 5302 349 650 2480 648 1713 884 949 719 3612 4130 318 903 5435 1464 1134 5908 159 5972 3801 655 4409 4297 182 2958 528 2912 838 1704 1208 4245 135 615 4514 2469 2154 3988 3360 1282 598 6315 2344 2999 802 3063 1053 256 1315 656 705 2248 3551 5297 3148 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 503 313 626 642 2269 211 1940 116 113 166 117 98 216 344 197 304 393 147 476 141 106 67 127 112 105 198 144 146 349 321 273 247 117 84 111 67 253 213 242 180 124 112 66 105 271 111 76 241 205 114 382 238 165 1805 3493 184 324 267 278 236 70 97 1553 331 124 156 336 247 233 98 226 694 868 176 115 102 85 270 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 122 127 59 78 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 77 78 126 86 112 90 86 74 58 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 78 121 180 237 116 149 108 86 73 105 115 161 173 145 124 143 80 136 189 89 80 71 100 168 112 97 70 85 56 54 129 133 134 118 97 64 171 161 72 190 81 61 101 172 104 59 224 90 181 105 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 57 71 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 580 449 320 625 250 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 81 158 118 136 92 291 66 104 60 165 261 120 165 98 154 75 162 109 283 145 133 146 119 207 95 88 147 100 129 93 142 157 123 103 98 90 88 56 135 237 138 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 71 93 106 132 249 94 154 121 104 105 96 125 76 66 73 174 172 153 100 192 125 68 59 147 211 62 131 144 265 107 121 92 110 70 59 108 76 126 89 70 239 293 104 93 131 69 120 137 132 139 75 83 154 76 72 146 92 73 95 136 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 62 88 99 80 90 61 60 67 76 72 85 67 90 56 86 73 93 90 79 60 78 91 96 81 90 65 174 76 62 62 77 104 50 85 163 84 52 80 75 105 71 82 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 77 190 87 56 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 182 100 204 73 68 128 81 140 116 61 118 84 56 84 121 79 147 86 136 83 105 80 81 78 118 143 66 71 102 133 126 92 103 109 127 87 87 70 77 142 59 70 91 83 94 89 70 78 91 116 190 113 81 84 73 90 120 66 132 114 93 68 77 99 117 109 127 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 2258 3185 4186 4326 1675 652 1591 837 1037 638 917 622 519 71 478 177 395 3586 714 633 382 223 1542 561 311 1511 164 1141 564 305 955 688 177 406 4087 326 849 207 281 458 871 766 185 547 794 663 270 680 79 969 629 423 642 760 159 469 397 4250 248 574 590 1835 432 485 115 392 528 540 493 785 618 1638 543 311 739 4334 376 453 529 526 2193 249 3285 442 770 729 1045 4172 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 65 76 105 91 101 92 65 51 53 142 122 68 71 73 64 85 102 66 115 68 92 57 89 61 61 85 71 71 106 124 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 114 766 653 55 60 63 63 62 63 604 1260 551 60 61 52 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 301 214 115 165 121 140 160 111 69 239 91 107 164 112 75 68 67 164 122 85 173 136 125 66 99 241 401 80 77 133 70 67 177 116 86 167 112 101 77 122 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 591 478 1232 1828 975 1688 6355 5706 2004 877 574 682 142 504 963 6042 4672 3258 513 882 373 7225 174 1871 1024 315 1630 5605 4237 877 3763 236 367 535 2667 6417 4488 1836 840 286 6906 5434 917 4418 2525 1547 4319 398 1234 294 1263 3539 859 3465 5616 890 1543 1815 5623 3338 5956 774 4480 4487 1886 4757 597 1326 144 1192 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 81 70 234 135 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 117 145 437 403 303 162 207 245 319 261 184 442 111 91 415 179 104 263 128 378 192 288 342 180 110 361 170 177 441 256 392 175 247 321 224 233 264 270 224 355 202 180 248 350 450 305 383 445 442 203 262 104 220 245 413 115 277 341 184 171 296 342 134 290 216 172 388 271 162 134 289 178 319 344 328 284 166 275 184 227 197 99 204 329 226 306 141 149 234 236 285 211 475 277 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 897 602 1215 2008 238 875 116 123 1100 1692 1455 1246 956 958 1070 205 555 1068 3415 2640 1780 59 472 552 502 2667 264 1328 825 327 1406 4105 149 867 711 888 737 99 525 693 1618 3203 151 2156 1297 930 370 2018 1394 795 985 82 1463 1150 159 3021 320 1056 337 505 149 1877 708 92 980 3887 103 942 1740 1078 66 2909 779 1658 658 3024 1225 726 2723 413 79 1322 410 986 1356 1259 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 475 4075 103 5290 4621 3924 4951 4066 1308 3677 640 2245 3329 2232 1508 575 1890 5361 785 5333 4274 1307 4847 3107 2325 2098 1374 1870 2935 2615 3669 1966 4827 3995 1197 5146 3624 2024 2547 1883 5029 2193 488 1296 1175 67 255 1766 3679 1871 2693 4528 3150 2475 90 2833 1896 4294 2288 2590 988 2213 699 4871 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 68 448 146 176 88 84 74 89 348 160 345 198 222 451 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 134 132 138 342 95 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 62 169 54 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 90 120 59 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 53 71 106 102 69 56 80 59 60 83 80 74 68 87 55 75 89 59 64 63 90 97 113 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 638 490 1968 1015 1445 1589 751 594 533 1427 2290 110 1240 657 1241 875 1234 1250 825 352 495 869 780 1541 563 2451 2106 1331 1973 1063 202 555 471 367 1636 1120 650 1030 1554 1518 297 957 381 1188 1033 1010 104 531 625 457 1640 319 292 868 910 548 775 1008 1262 1338 269 266 915 1193 233 1126 1098 1642 301 831 455 846 394 857 1212 626 1048 1227 1077 485 316 569 479 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 435 355 140 330 219 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 65 103 112 82 68 145 149 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 87 77 72 97 97 61 178 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 1195 2237 3157 2781 477 3360 302 2810 3580 3245 3426 3022 1792 409 2612 654 2415 3113 2925 2365 1326 2386 1803 1054 1370 2600 812 2817 3329 1464 2953 1817 1087 1752 3045 1372 2684 2412 1262 2310 3050 1612 1446 1562 3342 3015 1228 3437 638 3507 2998 2300 3110 3494 792 3343 1132 3475 1118 1735 289 609 1873 3163 819 2072 2011 3122 2899 3229 3389 198 2414 1282 2989 2681 2387 2174 2629 2181 1021 2955 2522 1458 3522 3223 3277 2989 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 91 74 72 84 71 67 101 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 269 206 140 655 246 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 69 73 178 454 135 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 72 94 78 60 65 64 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 81 192 147 153 86 95 120 82 105 193 68 179 62 129 75 151 94 94 164 57 189 59 70 222 113 175 53 68 166 103 125 97 122 93 204 91 81 109 159 199 156 140 143 178 78 102 75 67 201 61 78 122 113 88 103 134 97 71 88 139 78 64 88 139 195 146 158 120 59 136 83 130 68 53 127 127 107 166 109 96 96 150 69 200 101 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 84 147 63 85 84 117 70 59 66 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 85 252 68 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 79 71 53 53 70 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 100 80 75 64 115 63 67 77 70 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 53 56 72 74 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 368 147 157 661 221 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 950 292 118 234 229 161 242 634 121 244 182 534 578 245 109 318 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 153 65 122 90 65 141 151 80 88 101 116 117 65 71 139 87 66 126 107 56 141 73 58 79 61 96 68 64 66 119 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 82 53 60 202 60 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 172 71 120 71 124 61 69 66 84 151 154 50 84 94 58 74 97 75 87 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 59 77 62 62 66 91 102 89 68 74 67 174 70 73 86 80 73 86 66 67 226 119 111 77 96 61 70 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 73 64 67 66 64 56 74 62 56 65 65 57 68 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 729 543 885 872 418 359 250 323 749 667 630 580 180 179 856 585 412 679 313 685 415 474 706 638 439 496 444 489 1037 370 408 249 412 881 648 571 700 459 486 699 383 613 574 804 599 627 630 617 831 438 641 431 797 480 658 217 701 774 480 470 415 631 225 376 439 249 314 634 264 407 517 409 771 521 503 630 181 810 530 493 482 240 303 543 562 822 371 584 643 396 732 779 792 544 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 500 477 379 792 545 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 72 97 77 72 58 65 61 55 74 76 70 54 75 87 73 71 66 51 76 139 74 72 51 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 64 337 61 59 65 62 74 118 78 87 51 56 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 1114 7330 4310 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 68 67 75 55 91 60 82 99 84 87 67 78 60 77 58 62 83 69 58 61 84 91 78 69 85 57 118 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 91 167 181 215 208 174 203 174 144 270 166 87 153 163 75 137 68 193 221 208 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 266 76 385 401 70 144 126 90 111 126 91 312 419 152 331 222 311 126 67 247 155 168 414 139 135 167 113 170 228 142 149 238 239 119 260 364 64 172 261 392 330 193 133 220 274 179 221 312 427 266 62 293 129 227 115 230 120 210 375 79 68 241 129 241 389 64 101 118 175 321 64 219 302 148 94 95 446 212 256 158 97 316 249 67 93 71 100 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 72 131 123 122 112 104 82 135 85 74 117 66 115 94 74 102 75 121 95 93 87 71 118 67 68 91 94 120 81 76 102 91 94 73 53 109 79 80 101 113 126 72 106 208 81 129 60 126 129 141 120 66 107 74 97 112 111 74 97 64 100 96 77 79 83 123 109 101 138 77 84 74 53 88 94 59 131 93 88 80 116 107 92 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 148 87 64 293 56 458 183 248 283 120 67 95 107 167 232 121 109 69 317 466 335 87 404 228 69 94 87 117 62 84 149 329 311 111 54 237 138 135 65 139 248 187 63 214 60 60 108 312 52 193 158 166 173 230 84 73 188 191 256 72 150 96 101 158 200 316 242 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 59 53 66 73 91 86 136 133 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 101 74 165 112 263 71 328 153 106 191 338 114 258 67 178 99 61 110 75 60 204 158 202 111 279 388 162 307 68 77 65 222 209 222 90 71 69 129 379 124 133 136 130 123 100 187 81 71 82 95 132 121 280 83 74 120 130 329 89 85 128 91 79 88 170 119 79 61 111 129 58 121 178 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 66 126 125 90 108 191 116 68 104 76 145 96 95 93 66 106 65 75 147 79 55 122 141 122 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 61 64 84 58 57 120 79 60 62 67 72 71 62 63 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 439 301 188 331 283 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 86 60 51 52 62 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 84 108 90 83 106 61 81 91 134 69 70 71 78 90 77 162 122 79 72 107 85 99 89 78 69 122 92 53 113 63 90 78 117 73 90 92 68 100 63 60 79 161 87 70 58 62 113 104 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 91 107 81 54 62 65 76 92 76 80 112 61 78 113 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 61 84 71 99 74 69 67 68 52 51 62 56 60 68 103 92 64 114 93 73 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 75 77 64 73 50 63 63 61 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 658 201 604 676 96 82 178 161 67 379 181 115 102 196 251 86 79 89 197 56 86 257 61 65 141 164 374 183 73 167 288 68 111 66 91 239 89 157 191 214 143 137 113 324 464 508 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 281 87 494 405 128 233 70 229 166 90 177 752 441 133 503 274 697 74 117 302 286 257 394 451 98 319 216 133 550 304 163 214 288 116 283 510 429 530 363 107 311 287 152 628 460 146 260 269 409 244 253 204 172 138 327 79 423 428 85 191 497 196 222 387 154 73 222 241 84 395 236 169 87 91 419 199 344 212 384 329 66 131 124 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 64 79 62 56 87 56 61 72 63 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 51 124 421 289 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 80 70 72 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 62 100 85 95 118 111 55 109 141 68 99 101 68 156 80 80 242 70 169 124 68 155 76 96 66 118 90 209 83 73 106 90 130 139 94 91 116 93 79 64 82 119 86 78 84 60 85 86 94 109 89 99 161 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 437 220 90 55 50 121 274 502 190 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 95 111 70 238 63 114 167 127 67 103 160 81 73 152 84 92 129 132 169 75 173 81 130 88 89 84 95 152 107 61 98 67 94 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 96 115 148 755 359 67 62 83 109 124 79 78 106 61 111 65 150 54 70 119 86 340 783 112 64 87 61 436 51 84 68 204 81 169 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 248 276 94 74 374 111 83 390 410 247 58 338 54 68 77 298 203 124 79 162 192 230 114 55 147 138 170 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 80 85 64 60 73 104 89 63 67 63 79 84 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 416 304 107 359 213 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 179 519 775 699 942 772 179 277 268 125 1072 620 105 879 101 336 463 81 88 854 543 303 121 577 70 121 108 248 105 138 729 56 62 469 902 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 155 332 65 316 216 647 531 124 67 266 206 158 269 80 378 292 435 318 275 72 490 239 349 406 178 121 427 339 234 275 174 320 69 177 438 138 228 379 119 66 339 465 178 281 84 183 219 558 488 345 124 466 121 296 297 108 199 412 197 108 305 91 414 136 354 402 410 66 68 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 145 54 67 154 68 72 55 159 76 58 56 97 100 73 152 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 204 100 143 155 80 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 716 945 211 381 805 82 87 67 77 482 1089 993 61 784 77 79 383 69 572 441 109 288 517 70 876 94 110 71 371 75 123 75 263 319 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 51 73 51 70 73 72 65 56 64 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 235 133 100 246 124 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 83 55 64 63 92 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 300 152 150 283 102 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 135 170 228 183 4639 68 2918 70 54 67 120 93 101 55 98 82 101 126 98 82 62 73 69 107 69 154 68 2780 5048 77 64 83 2964 112 71 112 116 67 82 175 240 56 160 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 368 198 601 527 141 182 96 148 399 210 138 1023 668 303 941 304 503 157 821 977 704 148 389 822 607 264 289 225 166 448 256 790 475 811 182 884 853 687 777 313 697 583 1090 158 931 454 313 587 383 309 834 324 150 421 894 363 178 399 727 329 1140 161 507 972 1028 107 123 390 225 114 945 849 342 194 784 1119 308 980 217 96 667 458 177 130 94 188 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 520 1539 856 904 797 858 940 1054 820 1120 783 785 423 772 1288 1389 1392 1129 1401 405 632 482 841 385 878 852 717 890 1011 109 626 1452 545 807 1299 773 737 860 1349 104 1186 849 1262 643 850 74 1203 892 626 853 840 77 1555 314 1287 572 631 72 1230 903 76 507 1244 1205 836 989 842 1375 534 916 1236 1361 704 1103 1338 244 1591 606 514 1569 1044 853 821 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 1397 577 721 545 678 1097 1139 598 701 710 703 459 1315 680 1043 736 663 880 224 605 682 1410 980 839 983 105 655 993 1173 738 611 112 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 475 200 58 81 91 56 180 81 97 52 88 60 89 73 69 67 319 93 62 68 156 54 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 82 158 102 153 639 474 328 370 190 62 54 149 660 144 59 66 64 169 163 415 294 251 563 64 68 505 108 125 164 89 82 519 55 79 378 383 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 50 150 165 145 628 384 274 344 163 62 575 85 116 57 100 151 424 216 188 484 65 379 120 150 175 82 74 493 290 350 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 404 398 53 324 496 88 228 84 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 508 391 175 639 253 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 77 72 140 509 365 134 298 155 96 515 70 95 117 85 79 273 181 146 424 83 285 59 101 60 135 311 51 261 261 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 224 238 139 103 125 121 234 159 81 190 120 73 149 215 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 53 55 51 58 76 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 76 89 62 74 87 86 55 100 79 79 73 98 84 57 61 78 67 106 81 68 68 69 90 71 62 91 71 72 57 119 102 63 87 59 71 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 70 76 88 54 79 69 64 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 59 153 83 96 338 527 574 423 390 108 180 90 77 115 177 373 142 68 97 85 836 64 554 384 134 597 460 74 65 188 67 160 87 105 75 337 378 60 456 129 100 454 495 336 57 394 351 208 77 232 75 155 103 399 92 268 204 202 364 288 109 486 194 275 81 261 74 128 70 189 311 414 270 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 159 113 223 237 713 80 603 84 64 84 86 161 106 126 154 61 101 52 130 140 86 93 66 86 75 81 94 71 79 81 61 116 106 83 556 1034 58 68 83 100 58 438 142 102 137 72 77 82 233 307 53 58 81 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 73 67 51 107 95 67 105 86 84 80 79 70 97 95 67 72 61 76 72 78 57 56 89 67 72 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 419 596 760 650 422 200 407 291 289 205 287 197 156 169 74 140 671 241 219 123 85 319 208 104 350 81 374 190 117 231 208 88 142 641 279 82 95 174 253 227 75 201 293 206 106 202 315 212 170 182 253 74 149 113 732 100 205 176 437 145 162 126 186 194 174 269 206 451 208 117 264 692 141 104 183 177 375 97 594 142 240 252 302 711 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 201 176 139 287 120 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 100 80 228 292 159 242 883 855 323 166 128 149 85 193 880 682 437 126 160 63 958 297 173 72 274 813 674 187 567 60 95 431 868 686 315 156 971 775 195 670 406 287 629 83 205 78 214 584 143 563 805 184 259 281 823 553 896 158 625 681 309 659 106 204 214 294 238 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 55 98 87 77 141 77 85 94 73 75 113 59 65 115 91 93 56 77 68 68 64 91 59 61 72 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 125 103 196 260 126 146 234 181 203 141 155 160 87 178 459 363 203 96 85 355 128 109 71 201 562 130 132 160 128 92 118 250 414 75 247 209 105 103 274 227 125 132 170 163 424 65 138 65 83 254 129 137 462 147 246 147 365 146 230 123 389 148 111 348 75 163 156 201 208 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 756 937 811 744 820 767 309 675 126 417 596 430 305 138 382 927 186 733 734 291 833 576 388 397 303 350 521 531 624 387 812 697 277 942 647 467 484 394 694 448 115 263 267 71 349 633 381 504 732 610 476 539 411 824 453 471 210 430 176 909 886 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 92 135 193 155 115 461 175 62 154 94 98 264 208 121 237 75 67 77 136 60 113 80 408 184 168 135 71 78 391 61 137 71 221 108 66 66 138 76 63 285 515 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 63 60 158 78 130 169 64 131 220 112 112 72 114 110 105 82 94 149 199 207 106 175 107 76 159 101 107 137 142 69 118 80 57 156 88 91 62 146 80 112 134 89 101 119 135 139 72 85 75 110 113 111 90 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 319 505 717 584 153 577 83 543 808 712 726 638 419 122 596 200 572 729 571 573 325 481 441 257 344 664 222 410 780 304 507 415 293 385 762 359 581 563 315 480 754 383 372 405 736 664 313 746 195 767 763 496 663 736 263 642 297 766 293 437 75 179 478 652 247 482 489 699 610 765 682 69 528 340 709 549 507 519 603 472 244 639 594 308 724 688 759 665 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 84 262 67 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 64 81 105 85 157 84 71 82 147 81 113 114 65 57 79 101 64 106 60 100 147 81 74 85 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 124 52 55 74 82 78 59 90 128 90 74 62 62 67 63 64 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 79 66 96 55 69 50 69 53 71 62 65 64 67 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 658 480 819 860 354 287 209 330 699 649 539 534 164 148 740 533 401 633 253 628 353 403 590 570 445 476 396 472 907 352 414 239 351 806 612 530 660 444 446 669 386 567 542 701 521 565 580 599 736 397 579 363 754 441 603 197 697 708 467 390 391 611 192 367 400 221 267 586 216 357 503 356 726 480 469 592 218 719 403 475 459 221 277 513 515 751 327 546 561 349 657 723 813 524 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 834 1602 1125 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 236 109 60 155 291 59 144 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 436 2883 1668 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 119 203 218 294 52 255 232 250 164 206 319 225 95 169 177 90 157 97 246 271 228 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 55 64 63 59 75 67 69 54 66 73 84 53 113 58 75 71 73 56 67 73 63 89 59 55 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 363 55 788 545 133 196 167 71 140 65 572 721 146 467 246 395 99 244 155 199 592 218 204 192 176 193 335 229 128 237 351 104 297 747 254 318 527 121 430 194 113 386 437 134 270 408 624 387 62 507 128 315 102 245 78 256 607 124 237 148 347 469 62 98 66 209 577 242 370 165 62 584 295 380 200 54 447 326 107 55 97 57 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 62 64 59 56 59 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 78 126 111 105 91 83 108 89 83 90 53 85 77 54 70 72 104 86 92 89 111 76 85 76 130 60 81 91 103 89 72 124 89 83 92 109 201 109 103 74 132 76 90 122 94 81 74 69 82 80 69 70 55 87 85 70 64 95 89 86 98 65 69 75 61 77 89 116 54 88 78 78 89 57 88 82 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 93 193 273 137 140 164 51 71 85 164 182 239 237 221 146 58 61 71 236 191 75 114 70 65 82 140 50 90 142 52 179 51 130 79 76 93 110 129 117 156 81 66 113 176 138 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 61 64 96 77 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 178 107 209 160 64 424 116 543 218 158 263 545 197 59 423 110 281 134 101 178 134 84 97 330 260 346 158 417 573 281 520 97 55 137 112 100 352 343 300 177 133 75 103 242 581 156 180 219 167 162 200 269 84 54 124 136 176 229 84 68 185 457 83 140 52 104 192 202 509 118 128 199 136 109 124 286 179 113 97 167 209 74 211 314 146 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 64 66 65 126 82 61 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 143 141 63 62 105 180 116 71 106 102 155 74 105 89 65 84 72 63 160 113 139 58 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 61 69 62 68 54 89 67 75 87 75 68 99 62 76 66 69 64 80 52 63 77 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 184 78 293 73 117 74 315 77 138 55 59 227 306 176 148 201 178 324 256 132 53 368 58 135 399 126 338 57 67 195 142 140 64 78 191 151 222 56 373 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 450 300 187 323 274 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 63 62 51 62 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 67 78 64 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 67 60 64 80 59 97 57 67 79 89 60 61 58 61 91 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 2313 668 2879 2810 166 231 612 437 86 139 77 91 1053 499 326 269 528 77 980 214 142 83 222 555 77 198 738 190 63 63 156 381 62 443 83 80 1210 524 69 177 93 405 64 785 70 114 228 117 172 694 112 197 389 201 522 497 374 252 69 365 936 1750 79 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 1024 206 2105 1526 383 614 192 726 509 248 434 3187 1351 341 2014 823 2986 196 232 1011 969 50 766 1198 1563 375 964 753 339 1816 1147 404 743 949 302 826 2161 1569 1916 1067 242 1045 894 484 2399 1797 387 554 741 1150 874 719 572 474 289 850 209 1380 1493 244 420 1349 572 593 1129 459 172 647 649 227 1274 737 447 157 226 1097 530 1031 605 1398 1154 96 362 277 257 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 71 133 163 91 83 70 76 80 179 75 72 64 154 76 86 122 145 81 79 92 82 82 84 102 78 64 115 60 66 93 98 130 95 131 102 135 71 81 154 196 71 78 68 68 84 82 65 97 86 79 106 137 84 75 72 111 53 58 76 107 64 118 76 93 73 76 78 79 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 145 58 88 86 82 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 64 65 57 112 82 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 64 68 89 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 68 99 122 146 84 81 69 76 58 69 85 52 63 83 102 77 66 64 73 116 63 58 117 83 59 85 81 77 103 107 73 91 67 64 71 61 140 76 69 57 73 114 78 82 73 57 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 65 127 100 148 189 153 88 177 177 97 126 71 119 69 72 168 85 97 237 68 217 132 92 200 121 68 132 73 79 144 82 114 128 113 96 130 133 195 179 60 143 128 148 82 118 56 91 88 102 71 156 128 117 216 81 70 111 138 120 146 54 121 141 80 209 77 86 107 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 59 137 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 50 77 79 58 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 356 153 142 416 177 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 63 96 55 61 109 162 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 81 174 79 127 75 100 194 74 89 135 138 88 92 57 58 83 103 101 83 141 80 64 132 56 106 72 68 82 200 117 88 103 171 105 138 76 53 120 59 71 83 87 105 73 88 89 131 116 64 58 59 55 65 90 54 83 106 90 96 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 88 107 1439 677 76 60 75 85 123 81 57 66 143 63 62 81 77 541 1489 75 85 738 67 71 64 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 74 183 78 97 69 97 65 88 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 81 184 72 287 95 75 244 99 319 63 328 189 296 56 68 56 68 73 64 258 57 217 115 59 69 67 138 67 60 84 156 160 111 62 85 59 66 121 170 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 383 450 81 116 1455 1829 63 129 1312 96 244 66 134 709 89 130 577 361 152 448 167 146 750 963 84 246 1872 1429 188 79 190 96 1500 194 203 300 181 241 1110 128 190 135 1256 1742 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 3103 4251 3152 5072 282 214 3790 848 1800 207 105 1647 720 5065 2554 958 4904 389 99 199 2001 2129 430 418 4417 3758 1302 412 177 153 3343 391 1072 274 1726 567 520 3382 86 330 65 324 71 187 3080 5070 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 84 152 171 490 475 261 76 110 107 209 150 265 115 159 123 131 65 99 60 103 222 187 126 109 57 108 212 131 87 169 208 112 80 107 159 209 277 152 82 220 80 170 138 317 125 211 102 156 203 178 208 171 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 105 178 117 88 522 1111 125 909 1045 1296 1033 432 416 574 400 514 235 1319 472 590 90 146 269 448 1238 397 928 1014 310 1220 4465 64 400 316 763 244 623 632 373 1124 498 1554 404 540 1886 1706 432 305 276 1239 3920 240 277 481 221 92 294 400 666 96 586 2518 3147 485 326 151 857 479 2641 320 4033 874 442 391 128 170 284 1425 1442 510 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 57 135 175 90 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 589 853 140 283 758 87 72 69 396 909 732 59 728 67 68 349 78 436 334 83 231 485 795 79 69 268 57 94 185 321 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 134 105 127 93 52 97 90 116 69 142 110 127 94 107 56 69 86 162 126 176 64 103 103 85 108 106 94 154 81 95 91 145 85 107 134 135 91 120 151 99 118 106 76 89 96 66 112 85 75 104 107 73 77 89 70 109 64 134 66 90 109 75 100 62 77 84 79 112 129 161 59 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 480 225 53 89 149 397 56 93 167 78 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 61 63 58 52 71 80 73 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 149 98 202 167 76231 118 48314 60 63 65 72 66 91 132 110 94 74 88 92 117 103 74 103 77 166 117 102 88 68 78 96 70 115 97 126 78 69 44852 76252 90 114 90 75 59 45917 93 86 104 88 152 214 59 68 112 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 60 126 58 94 115 56 66 80 117 90 94 63 99 60 296 52 69 69 61 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 1888 997 3828 3034 685 829 538 753 2159 951 767 7440 3646 1390 5512 1517 2689 658 5037 5892 4232 695 2018 4110 3545 1748 1457 1215 678 2445 1425 5308 2437 4871 769 5129 5581 260 4015 4715 1813 4261 3195 6532 797 6059 2424 1878 2492 2460 1568 5054 1723 647 2329 5414 1989 922 2115 4239 370 1299 5675 752 2704 5562 6484 530 531 2142 1032 526 5888 4400 2127 880 4494 6404 1445 5871 1103 469 3689 2663 821 658 522 755 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 612 1435 1098 1162 65 1041 74 1202 1017 1183 1146 1528 913 970 502 954 1449 1445 1768 1379 1693 440 803 561 1177 465 1262 1064 877 1293 1215 106 766 1618 668 1029 1554 969 908 1147 1584 129 1470 1177 1580 725 1083 55 1263 988 783 977 1125 99 1744 359 1456 685 779 68 74 1541 1042 612 1401 1994 1171 1066 1020 1787 597 1016 1600 1809 839 1294 1722 287 1756 702 591 1888 1074 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 610 200 1019 530 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 2577 858 59 81 118 54 305 74 90 76 65 72 62 72 312 1645 70 64 67 63 807 50 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 71 122 150 99 150 583 364 259 294 162 122 90 98 133 549 56 77 126 73 56 93 97 147 116 71 109 369 226 63 246 407 77 61 85 413 62 78 79 76 85 111 70 150 94 66 108 441 57 96 84 62 305 367 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 64 124 107 111 524 318 273 261 145 84 498 91 54 64 120 286 188 167 424 55 331 109 119 66 120 77 80 418 218 308 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 376 360 299 407 199 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 936 357 1311 567 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 138 153 558 336 198 263 108 75 222 60 67 145 77 123 66 73 72 613 82 162 80 138 71 97 177 118 87 133 118 305 95 152 208 260 193 101 417 108 154 143 329 121 101 75 78 146 141 263 111 144 103 187 180 156 118 502 109 68 144 119 63 61 121 137 227 315 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 160 161 89 94 139 118 160 66 165 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 86 59 118 104 68 161 95 85 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 97 85 208 202 186 85 98 148 175 164 126 220 71 99 205 196 74 154 103 237 107 140 173 121 86 196 74 116 235 126 195 116 147 185 133 168 139 138 117 187 106 94 143 203 197 199 228 227 227 109 191 125 166 204 153 175 133 127 157 179 83 154 121 155 221 163 96 116 292 113 201 154 196 143 87 153 97 143 105 109 148 133 193 80 109 127 140 152 171 270 152 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 73 193 129 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 90 194 127 134 319 673 674 466 396 133 168 81 93 123 255 445 181 88 179 91 71 80 1030 71 385 296 107 677 551 66 96 144 127 180 204 112 117 336 168 59 101 505 169 121 582 606 345 70 477 429 243 64 289 103 168 72 298 117 353 274 280 356 327 82 86 596 248 256 85 321 164 258 73 87 253 360 512 333 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 110 190 192 521 106 445 95 73 107 90 105 70 76 107 131 79 60 92 71 76 57 68 68 70 87 423 795 66 118 61 103 335 62 81 86 66 144 215 52 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 89 213 94 76 65 67 65 65 50 114 59 62 85 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 83 89 90 66 66 65 52 86 61 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 86 169 80 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 103 117 91 154 74 94 111 94 236 89 115 68 90 211 163 114 85 175 165 71 168 214 113 67 134 265 94 124 59 56 111 110 69 101 67 154 107 89 63 102 123 76 173 131 128 132 69 73 59 105 191 60 70 179 120 120 63 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 81 120 336 261 456 184 110 288 147 188 112 304 63 75 269 101 59 136 80 266 203 163 120 169 116 258 61 164 336 173 293 102 202 269 168 212 178 255 115 319 164 130 246 263 287 231 242 280 302 186 186 104 184 192 281 138 182 142 184 180 152 213 140 205 188 238 376 237 149 97 184 154 207 100 283 135 121 186 116 211 104 85 123 212 101 99 135 81 197 232 203 155 260 135 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 651 937 1192 1187 1009 378 924 553 533 418 579 380 314 302 90 256 1120 516 420 224 160 465 326 201 902 94 699 329 219 572 396 103 236 1029 161 502 140 177 303 544 461 124 305 530 393 148 484 582 388 225 437 494 102 252 166 1184 137 362 352 1167 246 292 73 217 349 303 264 499 358 1003 339 174 561 1088 240 224 322 317 618 146 932 245 449 423 554 1201 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 190 181 102 286 108 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 89 148 63 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 132 114 245 360 199 371 1244 1162 419 199 145 156 115 220 1152 866 670 106 185 86 1474 401 203 70 375 1069 889 226 677 94 74 134 549 1305 929 358 190 60 1358 1101 214 848 522 333 860 113 267 76 261 761 185 587 1060 195 335 353 1127 706 1207 178 872 920 372 939 113 267 262 395 298 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 84 250 220 179 71 97 148 170 118 122 246 57 231 107 148 105 209 128 142 170 104 76 192 95 80 228 116 234 108 112 155 111 150 156 150 103 186 120 79 127 170 283 167 210 244 230 113 138 76 98 118 237 73 146 157 91 81 162 172 84 146 105 87 220 169 76 60 127 99 176 97 173 153 65 142 112 155 112 97 164 131 123 79 96 129 119 149 109 252 123 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 282 247 459 620 629 314 267 343 308 442 412 471 63 435 330 92 388 140 383 379 811 662 540 117 412 251 269 536 278 454 279 249 358 1103 267 391 397 342 455 232 198 298 504 645 342 562 464 446 246 512 102 469 324 504 157 486 358 343 771 341 393 110 303 265 359 625 607 319 219 411 879 244 318 476 315 154 569 256 511 274 730 392 274 703 261 150 455 268 183 360 425 344 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 1289 1484 1515 1210 1363 1252 434 1133 165 691 944 683 471 184 507 1542 254 1701 1286 421 1696 915 715 680 438 534 863 782 1127 631 1501 1309 366 1557 1103 663 744 618 1531 693 169 400 367 523 1138 581 811 1377 953 724 874 593 1444 706 811 283 675 241 1619 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 110 155 278 173 144 662 258 61 170 81 95 103 329 286 162 275 81 72 68 111 125 89 104 65 584 215 231 154 65 96 73 499 79 122 69 305 96 64 92 158 84 89 364 630 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 108 83 89 61 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 56 88 72 100 134 166 131 92 75 95 135 55 110 62 87 99 69 211 84 121 88 144 65 81 161 158 180 251 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 85 291 111 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 53 60 71 66 54 57 64 66 140 72 52 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 571 1025 1482 1307 234 1542 156 1471 1728 1577 1434 1441 859 183 1078 301 1149 1520 1532 1179 617 1088 883 439 678 1346 403 1530 1677 680 1408 1177 451 806 1424 665 1216 1143 614 1040 1460 1074 656 697 1531 1280 590 1612 293 1768 1339 1057 1391 1709 429 1614 526 1632 511 830 131 301 878 1364 440 904 1222 1282 1350 1632 1549 89 1071 624 1518 1291 1120 941 1233 991 493 1376 1150 681 1633 1493 1470 1504 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 83 174 71 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 113 146 112 90 70 97 96 115 70 118 98 119 72 70 108 62 84 91 113 75 69 126 63 87 127 65 123 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 110 103 104 71 59 59 130 97 61 112 61 57 106 106 315 73 140 55 111 66 75 142 89 112 132 96 79 104 114 96 100 67 69 87 104 64 63 211 83 86 94 52 89 71 82 54 69 65 72 123 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 75 295 93 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 85 152 72 56 111 64 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 296 117 118 454 57 173 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 107 79 67 108 66 58 62 59 92 80 55 84 82 84 81 77 61 59 100 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 156 109 105 68 124 74 58 60 64 117 111 71 74 132 87 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 69 63 68 61 87 61 59 58 58 58 71 62 77 71 55 56 83 66 66 64 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 271 151 326 328 140 120 84 144 273 268 220 217 58 301 212 151 266 97 232 161 182 249 234 177 162 120 207 387 134 113 87 135 307 259 192 241 169 190 260 130 206 207 248 207 200 237 214 277 157 183 146 288 164 220 63 263 292 151 162 132 214 96 140 143 80 132 235 84 165 181 149 255 201 185 235 89 277 132 147 169 69 103 188 186 289 144 206 200 134 233 291 314 215 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 1279 2491 1828 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 437 561 65 59 80 111 60 60 101 170 137 98 97 88 67 386 96 60 139 63 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 107 145 113 85 698 277 606 364 426 335 201 234 96 121 86 109 90 151 122 69 133 99 486 397 249 130 337 256 116 198 147 109 97 222 121 234 92 200 142 160 310 66 411 197 110 186 247 119 128 70 109 407 325 115 284 68 133 177 173 147 173 293 159 82 399 66 157 172 131 98 80 92 94 172 162 110 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 192 265 404 301 4736 276 2177 854 737 370 484 954 219 63 416 140 519 87 334 526 248 117 269 264 205 924 141 802 215 397 553 276 107 434 276 265 403 99 297 395 490 447 298 380 495 531 250 443 118 562 381 592 485 570 90 274 220 250 281 297 2242 5383 320 399 144 245 224 211 186 401 743 2630 295 226 443 91 228 300 297 396 140 93 147 270 204 299 367 253 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 1500 56 507 2988 1693 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 173 258 303 356 101 322 414 330 211 288 412 339 139 220 238 163 237 158 315 77 73 354 324 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 96 61 51 65 86 67 60 94 63 182 66 66 88 78 62 53 64 67 78 83 63 56 54 78 84 66 60 67 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 58 59 63 62 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 62 65 56 85 76 61 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 78 72 73 118 113 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 151 117 131 128 85 226 115 147 222 52 67 119 155 74 210 67 64 80 103 57 196 71 184 148 128 220 50 71 89 58 178 117 96 88 84 137 223 65 97 90 101 134 97 153 95 57 69 82 82 97 128 80 158 68 74 105 74 105 169 63 76 110 73 61 97 62 56 107 166 129 156 89 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 61 76 106 72 56 55 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 70 122 225 56 74 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 58 215 391 370 280 154 419 486 367 209 304 306 63 521 191 398 331 73 149 380 215 495 154 59 110 340 419 63 169 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 589 395 280 427 337 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 63 70 86 65 70 77 63 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 774 169 931 879 75 87 216 142 59 399 157 97 83 186 371 91 60 84 193 66 287 65 63 137 134 429 172 77 61 141 296 80 66 247 87 133 64 186 164 130 81 116 367 594 508 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 171 344 268 65 68 119 70 93 523 223 308 121 487 129 166 147 203 293 177 107 333 212 64 139 168 57 138 404 248 318 186 54 171 138 73 471 305 71 127 164 144 128 98 84 157 248 280 53 212 65 105 188 86 130 126 225 109 74 155 91 186 106 272 220 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 62 62 78 65 95 78 65 76 93 59 59 57 75 55 73 61 68 76 101 59 68 62 60 57 76 52 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 640 570 135 199 157 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 64 98 98 59 97 105 272 166 146 138 100 93 87 52 67 92 84 94 114 77 77 197 77 162 129 76 207 110 84 161 126 108 93 89 79 58 99 119 73 126 143 69 107 119 91 63 72 76 80 70 164 105 157 65 68 82 82 93 86 99 111 89 156 78 74 73 107 84 75 113 149 68 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 70 100 97 78 145 141 60 121 169 78 85 67 101 164 141 87 102 225 60 189 139 93 197 81 106 73 91 134 74 103 118 83 79 117 103 157 124 122 87 121 65 81 73 85 70 132 65 89 100 66 81 109 112 112 129 109 95 94 164 86 108 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 70 305 157 83 64 81 54 108 61 125 284 62 164 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 70 101 51 52 59 64 53 71 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 481 121 197 179 126 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 90 141 120 136 144 121 125 91 98 65 74 86 92 100 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 90 81 106 175 187 151 79 93 100 141 147 115 115 222 203 108 94 186 132 139 87 180 237 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 993 1360 1005 1641 100 79 1242 262 608 104 568 261 1541 807 319 1547 131 67 632 702 154 122 1402 1284 422 154 57 76 1126 134 364 105 593 195 171 1118 121 140 60 1008 1659 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 68 159 281 177 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 618 98 146 73 88 125 123 63 153 59 69 125 104 117 450 75 68 126 142 69 191 147 125 393 132 414 70 75 72 255 300 178 73 257 437 79 54 145 147 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 938 253 448 328 334 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 575 369 444 563 242 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 249 312 69 133 317 155 383 308 280 53 112 211 141 59 154 286 118 64 78 114 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 885 250 448 279 282 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 158 80 107 66 155 103 100 80 88 74 119 96 103 67 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 65 94 94 81 99 66 78 116 54 94 57 59 71 79 66 70 124 101 102 81 75 88 55 74 68 129 60 110 86 69 84 77 60 68 71 78 77 77 61 72 81 86 64 93 51 61 64 60 58 77 100 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 1180 3005 1415 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 81 64 79 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 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 4554 7950 4559 71 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 68 68 55 70 71 69 79 127 62 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 482 233 940 729 176 204 122 182 510 236 196 1532 890 306 1276 319 647 158 1173 1298 1010 180 475 924 850 439 383 329 142 573 391 1163 556 1117 162 1142 1349 63 917 1096 424 1031 719 1426 177 1386 546 431 544 544 360 1222 390 131 561 1170 454 200 476 1027 79 217 1144 169 642 1206 1361 110 140 510 251 109 1276 992 522 210 1099 1381 357 1279 250 97 913 636 188 164 112 165 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 405 1605 723 790 874 1112 1006 1023 1090 947 682 650 310 651 1132 1208 1289 938 1322 303 552 397 1047 292 1117 989 622 1127 1026 66 519 1407 446 731 1247 648 651 1056 1293 77 1084 1202 1062 540 967 53 1194 814 521 920 1011 70 1367 244 1366 467 556 61 1060 976 65 377 1445 1155 761 852 971 1331 421 953 1546 1266 593 1453 1232 183 1406 518 399 1456 1013 1073 854 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 994 405 127 693 348 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 69 1956 641 70 63 73 83 62 58 58 61 158 75 123 59 76 93 59 70 106 77 253 1299 60 61 65 65 612 53 72 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 785 567 2145 852 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 57 140 378 1741 1202 694 937 411 58 71 68 74 279 1666 126 64 285 64 75 106 321 340 145 1102 675 556 1537 87 63 153 1252 59 84 118 64 385 177 70 1371 64 84 80 843 941 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 110 298 253 284 1437 947 631 769 350 71 57 74 243 1342 121 58 238 50 60 203 249 100 59 966 486 461 1212 76 100 942 72 59 204 321 329 147 73 159 1234 703 827 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 886 703 1186 485 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 452 343 156 526 244 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 79 217 124 153 812 581 189 456 198 98 798 116 137 120 96 334 263 198 678 80 451 63 172 126 59 71 162 58 76 510 58 345 390 62 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 351 373 229 157 73 61 61 174 186 83 400 276 141 353 168 84 269 355 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 72 115 121 115 76 71 111 78 109 75 107 73 74 150 81 78 89 75 119 71 78 76 126 72 94 103 70 86 82 73 61 98 73 73 136 126 91 108 135 82 89 83 98 116 70 64 82 88 93 60 86 72 80 77 83 67 62 76 71 126 65 104 103 87 63 87 77 71 92 121 92 147 92 100 91 81 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 92 189 150 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 57 132 82 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 65 218 100 54 208 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 126 69 111 115 91 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 122 69 70 66 306 69 529 539 372 359 76 132 66 77 159 309 82 57 63 833 371 175 99 553 391 144 58 124 65 97 274 244 380 128 58 469 447 260 349 302 122 216 78 100 57 175 74 239 145 118 206 245 78 478 137 107 204 100 61 146 250 425 267 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 65 183 146 114 263 72 63 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 54 69 72 78 72 61 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 74 78 62 89 68 78 55 63 54 90 59 75 62 61 56 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 1083 1682 2254 2325 735 286 759 449 442 299 467 271 221 202 66 167 1855 384 276 150 104 814 234 116 732 84 548 235 147 430 272 80 162 2139 129 441 99 115 193 375 328 81 246 439 251 101 361 480 305 177 288 373 73 192 100 2288 91 229 257 958 172 209 153 258 276 225 398 271 807 279 130 387 2303 193 212 239 278 1115 98 1767 204 342 345 510 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 77 67 56 106 59 61 57 59 71 53 53 85 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 226 164 447 736 352 657 2782 2375 788 326 230 242 149 386 2442 1942 1331 227 333 153 3347 62 732 375 95 633 2320 1749 369 1495 126 136 178 1060 2802 1856 674 278 87 2924 2224 328 1800 1006 607 1734 161 455 114 466 1460 295 1329 2368 358 581 664 2309 1375 2664 301 1752 1875 736 1909 214 490 509 767 571 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 165 140 116 66 120 109 79 72 150 139 69 116 126 68 100 114 62 111 80 61 146 73 154 50 109 122 87 73 79 110 80 113 81 97 121 151 112 128 167 127 78 78 76 92 132 97 134 77 93 115 102 73 62 119 89 102 64 120 58 108 100 93 83 89 75 91 75 108 65 95 74 106 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 138 103 103 281 72 130 166 258 196 226 147 146 190 108 149 498 380 225 74 118 89 406 207 126 88 235 629 151 136 152 134 98 101 248 500 283 225 135 83 285 234 133 165 239 174 438 76 165 71 108 296 116 170 580 137 256 171 353 135 249 121 449 191 96 431 74 154 54 164 227 178 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 6067 7810 6716 5572 7841 6120 1813 5305 754 3149 4569 3016 2026 734 2608 8020 999 8219 6569 1719 7535 4363 3110 2913 1865 2579 4003 3491 5099 2834 7865 5902 1630 7785 5194 3005 3548 2362 8404 3085 622 1761 1540 68 2508 5298 2645 3640 6761 4345 3443 3920 2617 6518 3207 3594 1233 3051 888 7632 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 451 783 478 387 2016 687 148 530 62 225 269 155 98 271 1076 77 979 504 112 827 264 187 165 130 264 363 229 309 162 1880 633 87 633 383 179 236 140 1550 200 105 79 76 170 321 170 206 813 298 228 242 148 442 176 249 77 200 68 1099 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 204 75 67 157 71 153 78 119 236 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 510 1005 1538 1283 182 1722 142 1509 1708 1661 1703 1476 876 151 1184 276 1100 1460 1619 1160 598 1019 811 471 617 1007 350 1211 1691 639 1508 1178 456 770 1497 603 1242 1107 565 960 1422 1231 571 656 1544 1409 536 1728 274 1691 1531 1057 1444 1626 369 1388 509 1661 485 755 122 264 909 1488 373 965 903 1463 1376 1652 1461 92 1030 575 1650 1167 1172 905 1216 987 420 1374 1091 570 1672 1467 1744 1482 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 88 168 69 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 107 155 95 62 110 86 67 71 64 75 68 97 61 96 86 107 64 61 91 90 75 62 84 99 74 74 69 71 55 65 58 87 69 65 72 82 73 72 101 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 89 442 131 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 89 56 78 62 81 55 69 61 67 65 75 78 72 56 74 62 61 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 121 90 97 84 109 71 70 123 113 70 73 67 56 84 60 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 109 105 122 136 83 152 132 186 73 80 67 82 108 112 139 107 115 193 151 111 108 102 131 134 133 144 182 103 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 68 64 97 94 91 87 72 82 92 84 81 77 127 61 65 84 113 85 73 97 69 75 70 79 80 79 128 89 77 70 77 84 111 79 141 111 132 75 89 88 68 80 98 108 74 76 82 72 103 177 112 80 77 51 85 145 74 64 94 72 72 64 77 74 78 73 94 77 67 74 94 71 72 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 64 110 59 79 100 83 54 53 66 73 169 98 54 62 85 81 78 78 73 89 100 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 73 71 74 69 60 56 63 60 61 81 58 68 58 74 55 57 74 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 938 787 1204 1146 533 514 367 535 1047 918 801 797 244 295 1234 781 630 899 439 917 529 745 908 838 617 755 562 774 1324 562 642 316 600 1137 888 709 894 662 630 955 609 791 717 1021 883 824 835 883 1140 620 814 588 1058 621 859 292 975 992 682 559 578 915 265 622 662 367 394 835 392 630 725 528 1030 694 690 845 378 998 697 675 676 338 407 702 735 1008 574 755 807 570 1105 1005 1212 753 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 64 57 60 65 56 58 59 68 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 2255 4648 3281 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 89 167 107 433 86 202 158 107 94 172 60 110 78 90 138 117 107 64 194 131 86 99 69 128 124 146 182 84 100 160 161 164 96 94 104 64 150 87 110 57 102 222 463 86 89 67 94 117 115 146 250 98 97 183 71 95 61 73 65 118 148 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 67 76 62 54 74 65 61 55 97 65 67 61 53 86 59 60 103 111 76 94 93 66 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 136 225 193 195 252 135 120 287 186 269 117 199 81 174 155 164 147 95 171 179 282 229 260 166 212 97 197 221 180 186 80 276 251 163 140 315 221 181 257 170 197 178 153 226 177 170 145 301 149 131 71 125 92 272 56 285 223 178 154 129 162 281 286 112 139 139 233 266 134 189 140 111 276 157 176 68 214 144 97 95 157 141 204 156 197 226 314 260 247 120 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 665 4056 2479 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 346 504 540 684 192 586 732 570 477 493 707 53 656 248 376 423 71 51 262 463 277 590 99 92 134 611 632 63 100 140 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 71 71 67 67 84 79 99 67 84 70 75 75 91 55 80 75 76 83 73 80 216 94 73 80 99 70 59 77 58 52 70 80 68 62 64 88 67 61 97 55 56 62 61 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 122 146 374 365 119 101 121 103 232 176 156 214 159 156 330 226 103 294 119 340 120 164 208 110 118 191 160 83 198 117 167 176 135 190 226 136 143 102 82 361 143 138 353 227 251 325 226 300 105 187 105 70 112 243 206 346 209 72 149 167 193 225 185 147 133 297 132 118 87 85 170 246 144 158 293 148 72 108 77 188 176 173 166 101 246 124 162 119 153 238 177 186 166 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 85 56 80 63 81 70 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 62 63 163 105 51 59 62 70 68 65 61 68 56 82 78 73 226 55 76 174 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 77 130 176 63 89 154 126 83 116 113 135 167 85 163 123 95 97 66 155 64 68 75 102 61 94 119 177 73 102 60 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 92 101 96 68 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 64 143 263 69 85 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 64 217 413 434 280 161 480 579 421 252 415 329 80 559 193 482 310 64 196 407 230 525 70 114 452 434 170 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 556 338 232 413 276 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 723 433 801 663 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 119 176 180 83 167 98 133 141 114 79 81 182 217 130 74 118 109 115 99 144 126 68 60 156 67 112 227 78 173 181 208 108 82 196 79 156 181 96 172 103 68 66 71 83 124 148 114 75 176 115 131 96 155 90 139 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 52 125 181 170 67 194 132 170 107 153 166 81 54 177 195 57 161 176 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 86 62 70 59 55 51 75 69 67 72 61 59 81 80 58 55 63 75 70 61 65 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 3246 1014 3922 3705 245 300 941 700 51 104 182 83 128 1579 789 469 407 909 102 1482 337 196 93 391 753 66 317 1217 275 109 67 78 209 615 645 118 83 1679 692 88 292 172 676 69 1176 105 172 65 270 180 253 1014 195 314 637 271 851 761 538 343 76 503 1512 2466 100 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 521 123 1170 892 190 331 90 347 263 84 222 1559 700 136 1023 436 1434 103 117 512 508 409 580 789 181 522 381 168 961 601 175 351 478 123 422 1166 811 970 576 121 467 436 227 1296 888 158 262 369 554 485 373 298 208 138 440 107 761 766 116 191 650 274 289 551 257 59 318 305 99 649 341 208 77 116 547 261 499 361 57 754 667 57 186 127 92 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 265 181 386 454 288 238 176 246 317 275 178 254 126 135 463 266 171 270 207 437 211 298 342 226 190 347 210 248 339 244 271 189 303 306 257 280 304 251 234 344 178 237 295 345 344 338 353 389 393 224 298 172 313 367 350 216 240 286 222 236 327 312 198 342 273 251 362 327 161 240 291 183 383 165 268 299 198 250 209 254 211 110 226 326 238 357 229 208 302 231 299 273 317 262 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 89 54 76 101 88 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 76 72 75 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 76 75 52 76 82 79 82 93 61 58 71 85 57 63 73 77 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 443 357 235 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 71 103 215 210 249 373 293 132 241 340 158 74 177 83 208 120 143 363 195 64 124 164 540 107 444 259 158 459 205 86 255 112 164 273 134 207 210 155 128 239 231 293 87 281 63 247 168 290 125 204 95 184 83 148 144 131 268 191 92 189 192 68 128 164 195 205 211 272 77 199 208 135 391 67 60 124 58 142 230 119 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 84 70 52 119 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 76 170 94 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 80 753 104 469 100 147 92 108 84 59 58 96 183 70 79 56 87 120 65 96 149 121 125 114 67 81 78 121 74 113 81 79 70 86 85 80 69 70 60 114 108 355 696 142 97 115 56 377 99 153 70 69 79 96 60 74 129 124 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 77 110 79 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 231 68 180 311 532 686 79 296 1278 256 432 954 210 609 85 80 117 103 293 100 115 595 76 285 762 419 333 846 80 492 71 55 189 323 657 680 214 125 776 120 490 974 404 63 730 68 103 67 134 379 586 76 60 64 376 236 372 748 55 147 544 262 104 151 117 78 55 67 59 61 115 141 334 245 96 333 387 510 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 96 107 163 729 290 71 79 92 130 119 114 70 69 53 86 220 57 176 116 277 550 91 106 96 316 74 74 112 153 130 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 89 57 101 79 95 63 77 98 98 70 61 76 73 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 70 57 61 62 74 163 56 62 67 85 94 50 92 60 66 78 69 85 62 67 85 73 54 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 96 140 142 156 172 127 164 110 85 74 115 95 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 52 295 331 187 302 904 1032 72 827 63 170 129 87 411 283 84 412 427 110 443 114 106 76 94 528 618 143 1164 866 134 268 99 308 89 940 96 118 352 121 85 142 750 123 132 338 58 72 71 132 69 756 1070 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 5382 7425 5473 8725 498 404 6526 1456 3155 351 131 181 3002 1370 8537 4374 1790 8162 679 183 356 3490 3881 685 728 7557 6700 2270 663 262 284 5821 679 67 1922 469 3107 1007 844 5819 137 598 125 607 111 357 5367 8961 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 61 113 112 1241 592 205 64 72 143 92 167 79 109 74 103 84 158 109 95 76 62 132 87 115 124 67 80 142 461 639 125 65 114 94 587 105 140 73 87 163 114 121 123 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 59 68 5122 512 1155 449 410 614 479 231 184 254 195 254 143 617 230 245 62 103 220 526 198 413 479 149 540 2075 175 120 356 83 275 298 155 513 247 723 211 237 856 790 170 124 100 571 1857 108 117 234 105 1109 3255 207 295 54 284 1157 1324 235 166 1501 411 194 1143 147 1908 402 232 182 108 107 662 683 237 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 249 164 207 274 137 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 723 897 156 356 888 63 77 60 463 1125 1015 811 374 599 383 88 223 592 948 71 104 61 59 318 78 60 220 315 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 66 105 78 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 91 234 173 207 174 154 188 151 149 107 261 60 233 108 76 124 69 172 159 169 95 79 87 178 140 267 195 257 107 184 214 150 141 161 127 243 146 86 181 168 242 189 124 225 233 127 201 139 182 221 92 191 93 114 138 141 153 110 196 143 112 202 143 165 149 138 152 144 82 217 107 167 69 161 69 76 136 82 119 133 69 134 154 216 193 259 80 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 58 849 2231 1055 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 94 222 138 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 663 307 816 432 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 799 425 102 436 399 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 70 89 65 108 94 89 59 117 72 105 106 62 89 60 114 72 163 63 65 64 61 134 200 75 77 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 13724 93 86 118 157 70 59 67 75 87 12643 21726 74 59 12948 62 59 70 118 158 82 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 136 179 248 309 413 315 392 322 440 240 225 507 299 273 310 153 112 210 128 316 201 182 222 151 134 187 137 128 449 160 480 319 232 392 196 214 228 245 137 245 265 126 197 346 242 253 277 539 276 140 294 76 230 310 268 375 213 446 151 85 217 350 353 217 176 354 577 174 252 132 180 136 412 320 275 330 227 167 109 258 233 294 187 256 261 227 113 267 179 163 334 339 500 263 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 5770 2859 11776 9177 1854 2559 1319 2036 6668 3043 2249 19129 10836 4245 15331 4511 7872 2157 14318 15395 12362 1960 6234 11991 10663 5667 4511 3878 1961 7234 4714 13045 6834 14155 2427 14897 16727 768 11600 13967 5080 12381 9036 17690 2166 18025 7600 5341 7057 6631 4333 15715 5119 1769 7382 15297 5753 2735 6237 12615 840 2457 14592 2206 7960 14884 17431 1394 1462 6784 2931 1306 17003 12185 6366 2511 12638 15956 4210 15910 3310 1286 11338 8492 2282 1881 1453 2116 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 1631 5566 3075 3298 258 3495 257 3454 3508 3950 3266 4176 2619 83 2608 1355 2729 5416 5498 4962 3735 4964 1173 2219 1460 3262 1168 3400 3276 2431 3298 4221 197 2143 5868 1743 2771 5202 2645 2473 3327 5021 266 4199 3494 4328 2069 3333 155 5225 4412 2109 3626 3382 143 5653 965 5084 1863 2121 513 4405 3925 163 1729 4306 5533 3515 3554 3353 216 5265 1667 3753 5740 5920 2301 5090 4950 738 5987 2016 1628 5745 3323 3243 3385 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 5272 1005 3088 1916 2866 4908 5068 2596 3941 2764 2827 2659 5766 2608 3977 3121 2547 4571 3283 1067 3209 5326 4324 1688 2925 5338 2395 5464 5851 4380 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 819 4076 2069 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 71 9548 2968 89 116 136 52 102 73 78 74 78 87 83 296 71 147 206 80 84 121 80 83 85 186 67 115 70 1032 6203 107 64 82 111 109 66 2850 101 70 123 85 71 69 144 192 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 64 93 309 113 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 63 110 105 66 148 776 519 333 508 61 231 65 57 133 755 84 103 59 76 119 154 156 69 459 400 222 661 75 556 83 73 124 78 608 72 66 71 375 451 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 83 70 70 82 61 98 84 67 76 62 63 70 64 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 69 120 117 122 826 516 361 436 150 81 748 104 91 142 478 244 204 671 526 104 168 124 85 78 721 345 377 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 54 1200 1077 874 1448 62 604 73 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 85 648 1973 927 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 63 83 128 635 492 118 402 137 74 678 76 95 69 70 326 182 171 580 57 375 50 137 65 408 287 379 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 51 69 68 482 536 53 346 231 84 99 90 76 56 259 251 79 506 401 154 69 64 504 54 233 105 388 515 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 56 54 126 90 153 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 529 512 1041 1092 1013 634 500 821 1035 760 684 1087 380 385 1208 614 472 786 468 1075 642 739 864 578 455 850 539 647 1055 615 998 635 692 990 738 786 718 756 620 951 606 534 749 994 1009 876 978 1227 1153 555 974 373 715 776 1007 475 684 1026 633 614 778 936 503 782 663 898 1193 797 587 592 694 575 1050 683 927 826 614 713 516 837 600 332 579 798 676 871 529 600 672 671 923 843 1172 733 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 87 274 154 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 82 69 81 68 56 53 65 63 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 429 233 404 94 581 288 116 444 265 97 213 76 250 231 257 110 142 251 85 402 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 203 524 400 289 140 683 156 1999 2284 1513 1445 387 561 276 199 324 717 1042 143 174 297 123 187 114 3249 144 1289 869 406 2175 1671 104 163 523 184 507 299 287 192 1121 582 107 111 1284 443 296 1802 1854 1022 156 1379 1288 479 850 137 478 110 204 658 205 626 719 613 859 1016 337 193 1944 692 409 904 165 428 199 164 633 946 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 465 231 366 71 178 123 65 70 260 178 64 109 264 80 51 63 162 70 67 320 646 79 195 186 81 292 221 121 102 79 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 76 58 197 121 322 87 100 63 60 144 163 59 119 89 108 76 56 140 110 94 58 121 65 59 72 140 120 64 100 145 90 84 79 77 75 75 201 97 109 136 84 67 114 110 83 63 107 70 59 112 78 74 134 69 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 67 54 60 82 79 85 66 72 55 94 71 60 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 493 344 188 495 159 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 71 83 68 63 83 63 104 65 76 60 58 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 246 268 238 350 137 254 87 270 228 216 207 223 115 177 102 103 208 623 395 312 85 103 241 483 371 220 105 396 591 74 87 107 341 100 86 319 833 201 231 153 129 241 69 227 127 301 190 331 263 127 228 94 200 231 94 102 444 127 263 291 334 105 195 110 112 243 434 108 171 412 95 275 261 148 101 198 360 252 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 60 186 106 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 245 341 919 686 1250 470 394 727 385 505 294 825 146 148 758 296 188 356 235 715 506 441 337 423 295 663 246 422 883 501 793 241 423 701 481 531 505 596 314 839 432 294 602 713 769 679 718 745 772 459 589 224 461 513 843 337 496 349 478 442 526 586 330 588 467 659 1156 566 449 398 519 363 610 243 702 377 377 596 243 567 259 164 290 572 273 316 394 274 509 550 499 450 769 307 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 1802 2675 3582 3594 1861 632 1741 965 1028 581 928 652 475 437 148 360 3134 815 626 336 182 1339 528 285 1471 169 1253 528 312 1057 626 131 339 3211 289 916 180 246 448 859 801 163 465 908 626 251 832 65 992 668 391 688 794 102 389 335 3663 198 537 581 2168 410 462 104 345 536 529 430 859 647 1735 568 269 931 3558 408 408 551 523 1797 215 2824 422 779 728 1144 3530 3104 2098.1500000000 95 3104 5 5 2098.1200000000 2098.8300000000 0.7100000000 380 3686 7.0000000000 1 1 2098.1500000000 165.4000000000 5 100 165.4000000000 False False 199 140 113 246 129 3105 2136.6300000000 95 3105 12 9 2135.8400000000 2137.2600000000 1.4200000000 394 4474 2.0000000000 1 1 2136.6300000000 75.1111111111 9 67 75.1111111111 False False 81 69 60 109 85 69 75 64 64 3106 2142.3400000000 95 3106 72 71 2141.2000000000 2144.3400000000 3.1400000000 395 4300 0.9328859060 106 149 2142.3100000000 1197.3449484428 71 100 1086.8028169014 False False 259 201 525 839 400 726 2962 2621 940 389 255 292 224 431 2638 2095 1447 249 390 175 3630 64 864 472 133 738 2537 1916 374 1670 124 146 222 1223 2957 2052 825 359 107 3182 2473 397 1963 1196 697 1982 201 532 136 542 1709 350 1493 2551 415 676 799 2622 1509 2813 323 1963 2110 861 2153 269 572 67 547 927 662 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 73 153 667 388 776 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 484 498 1389 1431 1169 663 717 864 1192 954 686 1441 370 323 1374 736 321 921 527 1305 789 1038 1168 724 388 1163 625 691 1511 740 1321 678 837 1068 888 832 988 928 707 1213 684 622 898 1192 1665 1032 1377 1437 1436 659 1062 410 732 873 1416 467 958 1143 690 695 1057 1179 538 974 802 803 1446 979 620 568 996 723 1124 613 1116 1022 632 941 714 974 628 344 753 1091 779 1094 646 658 926 881 987 879 1537 801 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 577 520 1273 1173 1667 729 699 881 671 893 780 1134 973 620 201 727 221 908 893 1488 1274 1049 315 1009 516 616 1178 746 1145 504 627 855 1762 761 763 821 690 1129 589 412 712 927 1119 812 1171 967 1196 600 1066 240 962 796 1220 397 895 695 757 1466 709 1055 340 753 685 943 1490 1149 544 566 974 1571 768 601 1063 683 416 1265 550 971 543 1190 874 602 1253 611 310 940 776 488 745 1005 752 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 12354 15407 13336 11093 14082 12481 3651 10844 1545 6386 9499 6127 4217 1404 5355 16631 2019 15232 12902 3556 15355 8406 6570 5919 3839 5317 8349 7423 10405 5454 14931 11748 3332 15009 10263 5903 7199 5278 14064 6070 1202 3564 3153 4928 10758 5127 7466 13490 8913 7093 8014 5292 13270 6504 7280 2636 6007 1844 15101 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 256 477 305 260 1186 416 100 325 108 156 97 154 639 600 331 89 479 134 117 90 143 220 129 180 107 1127 389 402 237 108 129 95 953 116 97 183 110 136 516 144 119 100 108 262 100 120 71 134 702 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 240 76 91 52 200 72 199 115 52 146 259 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 55 106 93 69 81 85 82 267 122 90 60 89 64 83 178 126 89 63 97 158 149 116 119 91 65 120 61 83 133 130 124 99 133 170 154 92 67 121 75 92 173 65 85 73 126 57 81 261 62 181 191 93 163 99 64 85 93 131 60 94 64 56 165 197 86 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 68 83 228 110 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 77 79 79 62 71 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 59 229 146 230 129 106 70 57 57 224 119 71 141 100 80 75 65 178 223 111 184 87 163 79 101 78 114 222 136 160 107 202 111 147 140 213 103 93 84 185 59 76 84 92 105 97 103 78 96 216 94 72 88 107 198 64 150 107 68 99 60 86 108 65 69 193 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 1284 2427 3682 3170 466 4062 323 3531 4092 3891 3723 3570 2060 409 2964 712 2838 3468 3419 2726 1433 2520 2074 1138 1567 3420 829 2993 4032 1634 3701 2696 1181 1875 3621 1511 2933 2624 1455 2350 3738 2403 1626 1703 3558 3363 1303 3922 664 4131 3494 2580 3472 4197 981 3266 1190 4028 1177 1915 317 676 2212 3710 872 2310 2763 3638 3304 3921 3705 234 2638 1424 3481 2929 2581 2456 2897 2434 1097 3306 2810 1553 4115 3701 3560 3639 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 62 344 132 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 302 192 199 553 160 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 398 201 517 202 103 161 77 112 369 291 65 108 58 244 201 93 112 300 74 458 216 468 92 116 328 94 168 63 193 58 380 175 275 194 403 232 173 202 325 213 129 89 161 435 73 105 91 234 183 179 153 129 79 174 475 200 86 125 74 297 77 342 126 112 223 89 122 77 52 70 163 134 102 144 129 107 106 371 71 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 346 183 1015 845 910 295 607 507 809 465 537 1116 293 285 935 498 220 640 332 905 576 603 814 282 258 990 410 357 1098 538 1069 489 534 889 489 671 518 666 438 1019 525 381 681 875 1135 719 763 856 1050 503 568 282 413 524 992 416 506 724 572 523 646 726 340 562 427 474 885 621 362 459 517 462 952 423 834 710 404 672 443 648 443 265 605 644 448 727 294 538 593 591 693 488 1107 609 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 380 208 206 818 258 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 62 106 50 65 75 51 52 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 55 65 68 67 60 99 60 66 86 84 72 82 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 82 278 97 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 161 67 959 385 790 60 574 144 579 146 235 960 296 215 471 257 116 512 169 367 487 272 559 70 61 795 250 80 954 348 900 389 255 620 122 290 271 404 251 830 375 242 577 349 904 436 350 378 729 396 201 195 142 220 786 213 177 494 420 367 299 239 163 210 164 123 592 289 66 146 197 157 482 299 677 519 267 474 285 266 244 220 422 283 196 636 82 359 344 281 251 196 875 464 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 178 102 66 92 81 80 307 114 53 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 117 1292 151 1189 796 70 511 84 169 1215 275 161 238 190 68 389 112 172 466 153 452 654 276 71 1096 220 1279 332 114 455 68 162 165 227 156 742 291 597 178 552 252 174 165 500 356 124 159 128 694 106 78 386 253 303 178 128 91 117 88 62 508 142 86 103 112 305 266 661 591 203 379 247 142 144 214 290 180 122 772 289 190 111 137 126 629 448 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 122 182 299 160 73 228 198 162 232 114 353 114 225 120 196 86 240 236 189 306 89 362 218 101 157 313 381 184 112 94 273 142 301 165 286 202 378 184 121 120 300 209 326 148 202 171 384 273 228 79 246 160 195 96 83 158 241 173 65 105 127 209 65 167 310 307 200 271 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 85 110 127 128 98 117 108 66 90 84 126 100 102 144 97 78 92 114 129 100 103 102 105 130 102 103 117 105 88 88 130 160 149 109 80 115 82 94 87 116 105 137 177 139 124 101 148 126 134 106 140 95 78 68 99 127 115 83 110 70 122 161 62 100 117 86 167 101 101 129 104 67 63 105 75 102 117 70 86 79 110 106 110 117 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 313 468 169 233 301 405 267 311 189 695 134 170 189 156 313 493 270 364 339 137 265 590 473 568 389 400 358 513 188 552 149 156 528 436 332 298 369 460 329 113 364 423 277 275 306 206 149 145 326 249 322 344 272 317 248 179 533 323 526 265 342 429 154 382 438 398 133 292 448 539 404 340 217 266 385 220 122 351 184 421 247 157 275 348 347 181 637 288 565 535 435 665 176 298 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 1240 1661 1047 1469 702 1186 830 1381 1188 1906 1159 1148 483 509 1406 1285 991 1120 786 1637 988 2090 1561 1732 1361 1527 829 1491 1692 1577 750 536 1660 1842 1310 1071 1658 1558 1247 1434 1465 1333 1126 1190 2260 978 1380 1444 2156 1053 1088 778 1152 664 1438 501 1776 1348 1824 1221 1236 1622 402 2235 1663 826 374 834 1366 1496 1283 1165 1117 838 1527 943 490 1366 739 1736 1196 558 845 910 1313 1049 1461 1204 1448 1788 3916 2166 2004 816 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 223 638 203 246 551 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 11814 21905 15922 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 59 68 64 91 65 155 66 64 63 58 110 140 73 153 96 201 154 178 73 151 68 154 132 64 170 136 157 66 145 121 169 243 170 167 171 73 152 110 89 59 137 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 242 300 295 270 266 92 343 386 244 447 83 264 232 125 309 106 171 302 345 224 242 287 165 198 196 454 102 399 291 156 429 350 164 297 313 237 217 213 217 298 363 354 163 141 379 294 157 408 152 327 284 280 100 292 358 197 406 140 289 114 126 237 235 308 257 295 335 202 329 381 333 269 241 360 305 145 377 319 201 225 198 282 240 153 341 364 365 303 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 410 471 1011 909 97 398 184 874 676 391 924 74 84 972 529 346 751 238 534 250 725 774 489 267 473 428 378 1009 289 832 296 414 689 476 394 814 472 542 922 370 461 562 1039 956 694 573 971 1019 258 646 388 440 552 824 121 601 810 399 536 396 841 73 481 626 58 133 565 416 449 461 490 732 422 814 930 80 496 535 500 294 153 464 517 425 737 313 394 527 414 802 602 920 530 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 57 63 87 81 58 68 92 69 85 52 64 108 103 87 110 92 66 70 65 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 374 2405 1374 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 71 70 71 67 54 72 77 86 55 67 65 65 70 78 78 101 114 87 64 61 62 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 85 1244 1803 1899 2398 777 91 2194 2684 2127 1566 1809 2654 145 179 2507 815 1413 1553 214 186 914 1883 59 1088 2146 379 261 459 2234 2326 158 74 133 380 547 211 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 106 97 57 101 72 103 102 93 81 70 67 67 70 101 70 96 78 102 63 58 74 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 85 75 68 59 125 82 80 80 70 78 107 65 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 109 105 73 58 99 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 524 541 894 989 679 704 521 498 821 565 605 763 585 541 1022 400 459 541 416 905 529 697 581 432 488 622 579 374 804 471 731 640 606 760 808 670 654 449 312 787 504 437 542 509 903 833 960 942 912 523 852 547 710 858 753 619 475 816 343 569 666 767 714 642 390 522 872 897 599 534 737 580 734 456 609 806 579 291 493 590 579 401 636 811 500 763 492 600 393 547 906 620 647 626 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 51 108 67 83 97 83 86 71 51 162 68 68 100 71 67 90 98 122 90 100 73 124 78 138 87 59 77 91 70 63 69 245 103 85 54 81 50 56 81 67 184 94 100 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 55 140 76 68 87 90 77 63 73 89 56 70 69 71 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 168 68 288 408 142 93 243 502 105 374 71 161 262 71 64 285 142 451 516 101 429 83 453 65 300 552 447 406 337 119 216 76 131 113 110 92 168 189 85 224 123 92 69 488 185 117 526 93 65 400 167 304 65 215 130 500 90 429 358 163 494 329 211 73 436 349 122 71 326 206 165 158 71 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 131 200 362 153 190 211 74 62 68 86 214 95 73 243 375 313 326 164 71 64 97 279 239 86 173 87 106 90 175 128 173 213 161 72 155 180 55 151 147 239 83 55 86 115 150 245 167 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 64 130 124 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 102 56 137 128 330 72 451 177 139 215 403 145 327 89 204 94 91 116 85 66 287 187 258 116 382 459 219 431 65 92 80 68 274 261 258 150 116 83 160 442 126 141 188 162 117 141 251 66 71 108 164 51 110 390 81 110 154 426 87 78 184 89 89 66 216 108 128 157 173 233 110 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 133 110 130 131 62 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 147 243 423 103 53 150 78 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 100 417 670 821 528 309 824 983 744 405 628 594 70 122 831 342 845 570 114 76 285 680 395 945 164 109 160 663 448 70 269 171 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 76 115 84 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 1447 2662 2132 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 63 59 76 98 55 67 71 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 56 76 69 76 62 65 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 99 126 136 69 105 73 57 122 101 89 72 67 151 51 161 96 99 92 100 78 111 91 64 119 89 188 159 114 156 70 119 83 103 125 85 129 84 60 72 107 123 79 118 86 116 74 121 82 106 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 96 129 140 89 159 183 155 121 228 155 146 204 147 129 137 96 74 80 153 126 141 201 95 82 156 98 94 117 188 102 230 164 103 177 171 123 85 157 89 99 118 96 90 150 254 100 95 227 83 129 183 63 176 178 109 150 130 167 69 162 86 164 161 109 70 145 150 96 147 175 132 185 177 172 151 134 111 97 77 174 162 137 179 97 156 82 97 160 112 106 180 140 153 192 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 71 62 80 79 86 182 222 230 83 64 243 75 77 71 69 51 91 165 84 252 59 72 224 216 95 70 261 290 62 65 195 172 223 62 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 95 86 78 82 68 92 71 58 72 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 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 1391 425 1702 1711 111 114 376 291 112 736 353 200 195 387 685 144 85 145 367 127 568 100 94 301 298 767 301 120 92 317 549 84 125 86 108 451 133 282 94 365 334 238 139 216 637 1122 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 215 463 362 85 114 122 104 115 625 314 424 164 555 187 205 182 248 366 263 136 396 287 72 151 221 175 504 314 394 193 170 177 79 572 414 81 125 233 238 147 113 83 208 315 338 275 117 124 206 102 162 136 311 128 79 214 92 203 151 336 290 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 1336 1155 2410 2858 1695 1438 954 1393 1909 1478 1126 1655 624 669 2718 1526 1041 1616 1127 2659 1231 1537 1930 1318 977 1744 1345 1395 2022 1539 1742 1108 1750 1719 1442 1778 1685 1455 1277 2023 1005 1392 1618 2094 2064 2109 2408 2219 2302 1264 1896 1004 1476 1799 1974 809 1482 1808 1266 1145 1890 1911 859 1959 1480 1609 2326 1821 1129 1290 1644 1248 1964 1053 1584 1691 1204 1440 1142 1493 1163 669 1377 1761 1266 1950 1235 1135 1708 1449 1729 1451 1845 1555 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 790 743 172 236 228 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 61 776 65 526 111 117 93 62 69 65 54 65 79 67 146 54 102 101 66 140 95 54 70 50 82 64 61 124 119 72 69 67 56 294 324 76 101 55 56 65 65 166 85 64 115 63 62 54 73 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 74 100 131 180 158 119 202 60 96 67 106 175 80 214 243 128 71 228 79 142 63 105 69 98 138 90 80 128 110 121 195 139 101 130 97 65 65 68 166 87 89 101 106 95 80 98 101 126 200 63 117 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 73 74 52 153 55 142 89 88 110 74 126 92 113 104 95 102 76 122 76 65 58 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 96 101 165 1121 51 539 61 75 91 116 95 57 75 90 68 69 60 95 184 56 166 85 485 1008 58 88 100 89 590 67 87 108 107 107 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 239 312 170 220 393 157 417 470 290 312 301 254 387 294 176 233 254 55 203 268 126 69 90 317 198 65 148 213 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 133 236 201 74 227 265 181 255 181 100 68 64 106 103 154 63 90 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 69 102 100 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 205 196 115 238 201 161 162 62 220 222 313 306 79 91 116 144 173 243 221 84 187 268 200 84 81 270 214 233 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 1031 1408 1109 1646 89 81 1297 261 568 74 550 248 1632 833 303 1576 134 632 751 113 129 1408 1273 449 141 1124 130 356 58 530 194 160 1158 100 108 67 1063 1700 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 58 1079 685 107 182 67 58 76 55 75 71 72 94 101 681 100 74 58 796 80 92 61 90 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 1711 384 84 163 152 339 1087 95 100 488 71 164 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 504 298 318 461 215 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 1215 205 457 1233 105 52 581 1312 1377 1121 461 67 744 503 108 279 765 1122 113 115 60 429 102 68 300 412 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 52 176 74 67 72 57 81 70 63 73 80 116 67 61 68 73 60 84 82 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 82 131 59 72 87 93 57 67 86 75 85 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 64 151 82 140 120 105 118 110 105 63 161 62 132 68 78 52 120 71 111 71 79 117 86 182 130 192 121 135 106 102 125 94 167 85 100 92 163 112 124 130 159 160 119 73 116 119 72 128 86 100 76 93 124 103 93 108 76 88 98 97 103 97 67 112 81 120 54 124 85 65 78 102 76 164 121 172 50 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 167343 77956 65 54 180 135 65 77 54 59 126 91 127 49046 126318 74 60 62296 143 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 413 147 160 270 205 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 66 193 129 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 75 100 88 296 203 174 195 157 409 92 71 170 88 79 96 62 208 79 82 212 198 80 177 68 110 112 80 124 137 124 127 61 279 119 240 121 123 191 92 266 130 75 378 111 222 64 66 152 103 372 202 107 154 130 100 104 370 142 69 104 103 64 123 86 147 166 306 201 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 220 154 124 147 80 241 62 116 64 67 134 95 81 86 81 101 61 95 62 124 136 70 153 87 111 70 70 194 52 126 155 214 108 143 135 164 79 119 76 234 120 70 65 115 62 129 135 225 144 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 13789 66 58 12814 22026 68 12959 64 74 78 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 1582 1470 3033 3249 3917 2197 1954 3146 3137 2104 1783 3348 1427 1323 3508 1854 1498 2257 1517 3122 1761 2145 2531 1626 1481 2357 1667 1776 3273 1944 3275 2059 2227 2823 2034 2334 2155 2187 1790 2820 1829 1719 2148 2770 3105 2803 2917 3670 3053 1568 2656 1255 1932 2193 2744 1772 1982 2946 1809 1498 2422 2720 1710 2537 1954 3237 5192 2089 1811 1806 2175 1656 3105 2011 2476 2496 2498 1917 1598 2298 1893 1351 1808 2380 1967 2469 1566 1972 2066 2064 2739 2385 3578 2125 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 1334 568 2863 2150 249 472 126 409 1702 628 500 5215 2639 865 4024 917 1749 450 4076 4135 3179 319 1328 2997 2626 1526 912 940 377 1696 1188 3858 1510 3705 487 3787 4521 71 2990 3556 1210 3252 2041 4735 470 4778 1742 1297 1627 1686 971 3996 1220 340 1672 4151 1310 578 1297 3155 69 349 3851 438 1937 3861 4883 192 266 1692 673 135 4742 3181 1648 467 3497 4223 1012 4258 613 223 2815 2037 366 393 260 411 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 445 1473 896 964 201 1156 196 1316 1130 1134 1205 1179 752 764 324 783 1507 1532 1551 1138 1523 335 581 422 1354 311 1436 1100 707 1223 1455 591 1597 453 792 1564 758 729 1204 1698 1213 1327 1265 628 1240 1242 1148 595 1042 1249 1642 255 1483 511 609 121 321 1326 1029 425 1454 1908 1111 1232 1198 167 1589 458 1213 1856 1832 624 1548 1491 179 1740 527 438 1641 1052 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 58 76 63 68 55 71 77 74 67 60 66 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 985 365 1770 853 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 56 5737 1818 62 64 61 178 100 100 72 73 73 90 74 617 3710 67 65 69 1734 68 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 104 112 80 239 1362 959 565 738 302 190 1360 84 64 222 77 227 241 97 821 485 410 1198 98 942 182 218 315 123 51 80 1090 59 611 760 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 70 200 166 215 1298 844 597 673 273 64 188 1290 87 185 166 194 67 835 405 390 1070 77 62 859 67 73 284 285 128 138 1080 608 693 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 1219 581 230 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 983 391 1406 656 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 217 176 959 733 223 564 195 110 1055 127 137 109 75 501 290 206 862 63 547 63 128 176 182 61 62 584 471 510 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 196 202 121 90 92 203 103 131 87 202 162 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 73 70 268 97 160 88 67 54 314 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 2237 2308 4793 5059 4535 3180 2449 3706 4613 3493 2844 5142 1732 1676 6083 3036 1999 3421 2182 5196 2887 3549 4057 2556 2185 3838 2592 2972 4339 2802 4826 3021 3369 4289 3435 3649 3386 3389 2746 4472 2659 2829 3745 4949 5004 4264 4736 5580 5248 2522 4831 1790 3284 3653 4577 2112 3331 4990 2856 2718 3388 4363 2171 3713 3034 4182 5650 3778 2776 2822 3380 2865 4835 3141 4273 3911 3020 3230 2308 3943 2778 1533 2977 3926 3115 4105 2471 2822 3283 3124 4231 3877 5569 3281 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 80 257 197 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 73 246 63 64 101 78 228 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 88 85 64 60 75 63 57 60 82 70 64 53 81 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 118 56 110 126 78 116 54 110 90 94 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 120 60 80 172 343 142 649 640 481 449 76 133 78 75 173 292 63 97 1038 502 353 101 655 454 183 111 70 282 210 488 115 70 530 522 315 51 374 381 195 207 114 130 70 321 69 292 182 200 373 299 85 586 149 163 251 174 170 303 486 272 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 91 197 84 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 82 58 72 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 72 61 282 105 56 231 122 106 143 59 59 179 82 158 75 242 72 94 100 66 70 158 142 65 213 103 65 226 130 80 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 100 79 334 56 162 66 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 61 593 240 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 79 75 99 81 70 71 60 174 98 75 134 107 97 143 92 75 200 51 80 65 85 89 109 67 116 69 67 63 142 96 91 78 61 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 125 101 200 67 156 64 117 90 83 123 71 68 62 76 133 124 79 95 71 110 104 96 119 106 86 99 115 78 66 73 84 65 50 64 81 88 63 70 83 94 190 76 60 79 123 68 64 120 70 77 65 88 107 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 934 1331 1911 1791 1051 319 999 579 616 369 528 346 284 251 79 189 1612 503 352 159 87 653 308 150 972 74 722 280 169 605 353 73 186 1717 167 528 89 154 236 527 425 89 279 589 363 146 467 603 372 204 344 436 77 189 189 1891 80 304 336 1197 173 252 66 160 304 346 251 508 369 1062 326 112 507 1819 198 222 294 290 883 82 1337 219 477 411 654 1827 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 64 64 73 52 51 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 125 128 289 486 364 250 444 420 1882 1587 528 191 161 152 82 218 1710 1307 881 164 209 83 2205 510 279 468 1600 1211 200 999 64 74 113 761 1885 1342 474 173 1966 1511 250 1248 675 402 1235 105 308 61 295 1020 1000 194 943 1503 238 412 446 430 1593 958 1743 178 1175 1328 470 1344 149 349 295 484 370 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 1161 76 79 91 113 85 77 86 64 64 60 64 408 786 2154 71 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 2147 1942 5648 5659 4289 2651 2591 3476 4566 3668 2695 5705 1327 1272 5822 2752 1480 3583 2018 5379 3126 3984 4608 2655 1727 4772 2459 2825 5849 3107 5259 2590 3296 3986 3487 3284 3748 3676 2876 4785 2435 2516 3525 4734 6469 4046 5416 5636 5408 2611 4333 1492 2941 3343 5328 1890 3669 4205 2555 2594 4093 4562 2032 3866 3066 3180 5669 3763 2465 2224 3730 2843 4444 2560 4342 4049 2524 3445 2672 3688 2498 1361 3088 4147 3188 4212 2499 2513 3505 3225 3688 3406 6064 3336 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 110 95 166 238 678 118 101 118 111 184 136 198 155 119 132 115 157 307 214 127 84 170 74 114 195 118 136 89 88 162 373 110 138 166 147 162 92 70 114 191 265 138 236 178 170 122 178 166 129 171 78 144 105 123 273 154 184 112 94 153 1225 184 115 97 144 279 126 107 144 134 241 93 189 124 247 178 80 224 91 93 154 121 104 128 140 137 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 3758 4825 4266 3458 5559 3744 1124 3300 437 1926 3022 1907 1271 411 1517 5597 620 5065 4221 1037 5001 2664 2014 1766 1158 1525 2578 2304 3201 1713 5236 3692 955 4851 3183 1832 2208 1626 4852 1868 322 1052 920 1519 3252 1539 2209 4207 2778 2198 2422 1651 4124 1987 2277 734 1846 566 5041 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 536 1004 603 427 2414 889 167 591 78 209 328 187 123 76 290 1283 78 1166 599 105 1058 297 216 212 135 295 420 252 381 219 2252 750 95 800 482 232 238 167 1808 217 99 100 172 427 374 289 1059 332 245 274 205 528 212 289 233 71 1310 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 152 75 54 114 61 106 71 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 79 68 96 80 80 70 98 103 98 85 90 187 62 139 59 58 121 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 75 54 66 63 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 69 99 114 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 158 245 110 81 82 136 55 108 66 131 111 56 101 59 114 56 126 72 54 118 204 81 87 206 84 126 76 53 145 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 438 125 58 371 53 61 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 63 95 72 126 144 101 72 182 81 176 84 117 160 121 56 106 109 103 203 81 76 121 86 77 91 72 100 230 121 116 66 131 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 503 1029 1403 1232 173 1404 120 1166 1445 1435 1326 1523 861 176 1164 277 1158 1427 1179 1135 584 1112 800 461 619 1055 365 1165 1572 673 1072 1068 473 806 1424 624 1223 1106 609 1044 1380 1150 663 725 1370 1379 551 1422 294 1512 1533 1063 1316 1578 389 1533 539 1449 509 831 112 261 964 1259 364 972 839 1504 1312 1592 1434 109 1140 588 1545 1298 874 987 1107 962 456 1403 1165 623 1489 1411 1500 1441 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 108 82 199 144 150 64 161 62 217 124 218 74 70 93 149 152 175 60 75 135 198 100 248 90 63 77 83 115 59 120 97 72 71 69 222 111 165 76 53 63 112 73 86 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 97 201 58 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 75 109 62 89 169 89 117 60 123 113 84 63 62 60 86 62 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 119 124 106 72 82 72 65 76 60 115 55 72 53 90 75 108 65 82 89 58 98 80 97 81 54 64 52 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 960 617 3193 2686 2875 950 1928 1517 2666 1432 1552 3323 1059 885 2863 1440 694 2058 980 2769 1786 1909 2490 903 829 2861 1228 1072 3595 1668 3301 1564 1581 2601 1476 1997 1723 2077 1291 3213 1661 1133 2188 2548 3745 2415 2440 2732 3189 1590 1748 851 1234 1616 3062 1134 1584 2251 1743 1618 2025 2215 1068 1744 1289 1503 2971 1895 978 1303 1543 1450 2831 1309 2611 2163 1331 1901 1249 1917 1287 806 1783 1955 1480 2223 856 1742 1779 1868 1948 1519 3277 1962 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 168 65 68 138 155 79 176 189 64 74 232 72 69 59 264 52 78 141 113 149 99 124 267 60 153 239 64 86 58 85 74 80 132 110 138 75 138 101 81 68 280 117 120 73 113 65 68 73 65 132 104 90 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 70 142 550 182 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 114 97 58 85 161 119 60 155 95 71 164 71 124 73 99 77 87 196 57 83 232 103 66 55 70 77 60 97 64 62 81 194 88 132 112 157 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 81 58 65 78 51 50 54 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 58 70 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 68 68 55 62 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 71 60 71 58 67 86 62 53 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 65 78 67 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 80 56 61 59 69 53 74 67 72 65 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 78 61 77 53 69 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 53 78 62 51 56 63 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 54 62 78 67 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 103 53 75 83 66 121 122 63 87 81 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 60 67 63 102 68 51 77 52 77 64 76 55 61 50 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 62 54 63 78 50 53 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 57 69 52 67 72 57 60 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 59 70 65 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 66 65 69 68 63 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 58 63 53 56 66 53 58 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 61 60 79 70 65 62 71 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 70 75 53 77 61 78 62 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 59 50 66 67 61 50 68 64 56 65 68 58 58 67 56 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 64 60 70 55 63 56 54 59 66 58 53 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 82 58 62 60 65 74 52 63 63 53 69 50 79 62 90 80 72 56 53 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 54 52 71 60 69 68 60 60 55 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 61 52 58 66 58 68 88 66 65 63 54 69 61 72 69 68 68 65 63 69 56 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 55 59 83 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 60 99 68 74 56 59 93 68 69 59 59 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 81 67 55 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 95 71 69 70 50 59 82 68 70 58 53 86 69 83 59 64 77 66 68 99 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 67 63 64 62 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 132 68 57 54 62 101 99 65 65 54 57 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 75 72 68 64 68 67 62 71 50 70 61 70 68 67 62 63 62 92 82 77 75 70 51 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 62 58 75 67 56 73 76 67 107 79 85 72 69 58 73 67 54 63 74 73 92 62 51 55 66 67 74 66 79 80 61 57 77 67 73 70 61 68 102 78 59 102 64 71 61 71 54 69 62 70 68 66 68 58 76 83 75 61 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 474 198 2656 998 2153 201 1615 414 1646 452 731 2737 773 552 1364 676 323 1226 452 940 1388 851 1710 265 279 2229 775 313 2657 995 2582 952 672 1759 383 905 753 1264 752 2212 1130 400 1628 962 2588 1160 936 918 2202 1027 585 534 355 617 2218 528 482 1338 1182 1080 826 682 487 537 458 350 1754 747 262 463 547 508 1404 848 2025 1636 783 1380 869 763 686 666 1074 843 587 1798 241 1032 861 936 691 521 2318 1372 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 70 69 57 61 61 71 78 77 53 68 50 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 67 84 66 64 72 95 58 64 66 62 94 88 89 60 67 71 56 85 71 72 62 64 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 71 114 62 57 65 81 68 59 52 64 57 67 74 62 82 61 73 74 55 68 54 102 84 53 68 72 82 56 75 69 68 60 74 52 64 82 193 73 55 69 80 69 71 83 76 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 67 60 89 70 70 55 90 68 75 77 73 58 67 103 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 58 85 66 54 67 66 92 82 65 59 62 71 55 92 82 67 57 66 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 66 74 83 68 68 58 53 57 80 67 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 104 63 94 98 80 86 73 91 77 85 78 76 76 89 95 80 74 85 76 78 74 82 66 68 85 78 75 72 94 99 61 89 93 86 88 63 90 59 80 70 88 54 87 66 86 78 82 91 71 76 64 147 71 88 93 97 101 100 84 90 80 87 82 78 81 73 72 58 67 56 62 59 76 80 83 71 72 85 80 59 67 89 87 82 67 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 55 50 69 76 74 69 52 77 80 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 100 191 114 154 113 134 129 106 96 152 120 126 168 220 120 112 121 197 147 248 122 122 141 149 118 156 108 111 107 247 93 76 122 115 156 131 114 152 101 113 136 241 132 135 124 145 188 212 173 136 128 172 201 133 186 158 151 163 145 215 204 124 171 230 153 95 138 221 109 107 172 101 220 135 125 166 106 138 96 141 103 157 154 141 153 114 156 194 183 160 149 142 197 121 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 326 244 3699 525 3360 269 2245 254 1228 256 502 2858 724 462 718 509 259 1166 354 444 1375 433 1390 267 279 1707 676 270 2847 586 3332 998 375 1262 310 455 466 594 427 1932 805 429 1661 501 1642 806 505 451 1347 980 285 447 254 458 1983 352 281 959 768 817 439 300 245 343 298 231 1479 456 213 234 306 304 849 811 1787 1646 617 1107 684 412 433 604 901 507 397 2229 262 773 567 548 469 281 1722 1198 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 93 130 135 126 105 130 107 142 73 133 84 88 175 108 653 328 89 64 352 188 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 365 417 480 538 425 272 402 222 436 427 294 458 419 411 660 266 362 426 356 559 305 455 384 400 396 401 385 354 328 175 395 324 469 408 349 545 490 228 337 454 290 291 380 565 405 656 610 631 400 340 412 382 425 506 465 426 426 384 323 370 575 558 422 458 308 316 686 529 395 263 432 306 697 294 398 453 359 332 345 355 303 320 350 490 275 500 241 361 422 287 477 431 436 445 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 87 100 145 62 438 68 213 132 82 185 71 96 90 79 126 73 122 182 99 54 100 179 121 59 82 109 69 156 99 133 86 62 83 165 60 145 96 112 162 87 131 82 127 595 160 61 117 217 64 124 139 71 110 76 138 103 88 191 117 78 158 187 107 188 120 145 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 1822 1447 2229 2176 987 878 608 1009 1994 1895 1495 1559 473 486 2269 1499 1050 1594 870 1717 1063 1389 1851 1654 1188 1356 1118 1395 2478 951 1175 650 1092 2193 1797 1326 1796 1236 1228 1651 1131 1548 1466 2061 1552 1572 1626 1581 2076 1114 1632 1075 1985 1240 1667 548 1910 1867 1180 1062 1080 1750 507 1081 1256 654 767 1628 748 986 1393 1003 1842 1310 1326 1578 617 1986 1279 1217 1289 622 818 1395 1465 1947 1046 1420 1638 1104 1983 2079 2190 1408 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 130 401 122 149 328 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 7021 13408 9646 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 115 85 107 65 83 109 60 99 103 65 65 68 111 65 166 67 72 115 68 102 131 64 139 91 85 96 110 84 165 83 92 98 65 74 94 63 135 74 76 68 75 62 109 116 67 73 71 78 80 57 59 62 61 69 57 87 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 54 53 59 66 60 92 53 62 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 518 3425 1964 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 71 108 82 58 59 76 58 95 69 69 66 61 117 64 62 82 56 53 78 77 53 66 86 69 80 57 77 88 79 72 69 89 81 87 65 59 51 61 76 87 62 71 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 461 673 726 899 246 809 971 791 655 669 988 66 802 331 543 593 121 57 371 685 394 782 144 81 169 825 852 69 132 166 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 85 123 148 190 137 131 121 119 116 156 98 186 99 69 172 70 97 103 85 174 76 177 252 102 98 159 69 109 193 110 179 84 117 176 168 162 105 132 158 101 88 116 181 198 195 183 220 188 110 200 87 138 145 126 117 114 133 108 142 195 183 141 106 93 134 218 163 108 87 134 129 191 82 134 129 86 106 69 136 76 68 118 130 101 198 71 95 123 82 159 134 147 94 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 141 64 120 111 127 183 172 52 160 74 84 121 122 111 101 120 157 218 133 84 86 95 68 74 143 64 238 279 57 60 99 176 152 175 151 160 208 92 122 79 109 87 197 141 71 193 200 119 67 168 182 96 88 80 174 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 61 78 71 66 72 68 148 133 103 89 132 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 2375 2373 3685 4716 2935 3340 2419 2395 3605 2661 2554 3096 2190 2287 4666 2332 2454 2282 2367 4784 2155 2988 3182 2372 2007 2632 2565 2313 3529 2163 3200 2577 2636 3018 3446 3233 3069 2151 1757 3151 2110 2021 2369 3823 3915 4856 4452 3986 3753 2307 4013 2308 3260 3872 3603 2949 2562 3471 1918 2336 3624 3539 3189 3075 2571 3177 4195 4037 2597 2489 3402 2678 4094 2329 3003 3599 2510 2360 2258 2640 2401 2479 2608 3645 2229 3553 2283 2391 2519 2060 3760 2830 2972 2822 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 54 100 72 70 59 135 67 136 75 75 64 109 143 95 76 69 80 69 55 95 83 88 69 81 79 110 88 53 83 62 60 72 75 60 66 91 78 51 75 77 75 65 69 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 109 68 59 75 95 94 93 58 65 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 70 131 123 323 91 181 109 87 87 60 76 105 61 81 95 62 118 72 123 67 102 107 105 82 82 118 77 97 106 72 82 162 68 102 112 96 125 100 95 121 68 90 75 125 77 79 110 94 92 98 58 147 113 216 318 83 90 68 96 63 114 302 82 72 69 63 78 93 71 72 90 94 83 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 93 54 170 219 91 63 124 206 56 162 107 57 117 68 120 180 246 137 227 55 135 114 128 80 73 55 109 224 55 66 90 84 76 65 118 56 60 100 145 79 214 53 63 117 62 94 125 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 1178 1186 711 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 123 268 462 122 78 150 108 51 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 91 473 721 906 595 336 829 1155 776 474 715 682 64 147 858 382 790 658 119 80 356 769 403 1036 206 89 182 797 741 77 62 312 181 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 919 733 747 892 542 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 781 1529 1229 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 95 55 74 66 100 85 63 81 80 64 169 179 61 94 71 131 72 79 78 100 71 78 97 62 89 69 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 419 251 422 439 75 70 70 128 105 95 139 84 51 156 339 92 146 220 209 101 107 121 109 114 198 78 171 273 184 191 93 75 79 104 81 162 109 81 144 60 101 169 86 117 123 248 99 102 86 100 87 132 151 70 217 100 176 211 116 108 76 92 455 539 101 218 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 67 68 63 64 58 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 950 815 1518 923 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 92 59 60 144 142 127 91 62 52 63 54 80 63 62 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 74 71 65 85 98 88 53 188 75 85 193 84 53 59 236 56 96 71 74 91 68 93 83 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 221 74 452 73 356 56 215 363 139 236 148 326 285 237 170 201 422 99 154 417 69 282 115 175 271 70 85 263 281 214 291 270 164 159 343 103 307 447 189 413 414 398 208 68 151 78 232 92 92 388 197 124 311 398 54 191 63 365 84 57 240 172 155 160 211 229 125 88 297 259 140 362 245 124 285 209 317 217 89 327 131 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 66 58 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 64 65 62 91 68 65 62 72 66 62 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 53 58 103 66 82 64 62 72 77 60 74 78 68 96 74 85 77 69 63 78 74 73 71 66 68 69 65 132 64 75 60 62 76 60 55 64 70 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 67 118 69 63 85 75 73 74 76 74 58 73 65 61 119 59 81 59 60 66 54 79 77 89 55 67 72 64 60 60 61 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 5062 1686 6426 6116 70 424 513 1545 1136 206 318 122 116 209 2654 1354 834 670 1522 159 95 2546 91 572 359 153 639 1377 116 533 1941 518 213 110 122 385 1037 71 1129 79 159 113 2843 1153 173 477 291 1135 88 2101 152 293 78 60 456 316 422 1708 327 516 1072 438 1423 1335 931 568 135 902 2524 4254 143 66 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 819 167 1654 1292 298 517 162 515 465 181 355 2279 1096 265 1545 703 2129 142 182 863 822 707 874 1291 283 910 606 285 1489 939 299 566 782 210 712 1780 1282 1509 795 196 764 732 410 1994 1460 262 391 556 794 806 639 464 438 254 679 148 1234 1272 181 253 923 434 486 833 407 94 549 527 158 1078 560 362 111 158 776 474 771 605 1230 966 73 341 225 168 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 4955 4237 9278 11475 6395 5867 3645 5333 7442 5878 4334 6563 2625 2690 11094 5516 3932 6329 4428 10609 4511 5651 7822 5024 3681 6552 5001 5305 7679 5571 6749 4446 6671 6478 6116 6973 6393 5507 5038 8113 3896 5389 5949 8450 8027 8124 9381 8939 8795 4822 7675 3741 5899 6834 7488 3576 5532 6663 4716 4427 7255 7551 3344 7528 5700 6536 9266 7491 4445 4895 6365 4732 7663 3982 5856 6664 4394 5509 4569 5683 4329 2556 4893 7204 5036 7455 4653 4372 6653 5484 6452 5422 7160 5860 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 277 455 361 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 137 286 189 192 69 90 59 67 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 76 97 67 2049 1442 125 132 92 92 71 76 88 69 105 68 61 86 52 103 89 71 66 80 95 76 53 70 121 96 59 68 101 68 75 892 1306 91 170 64 56 78 78 401 83 65 99 52 59 155 60 62 56 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 67 178 157 188 296 233 102 180 281 114 163 178 85 160 66 100 278 147 150 76 99 418 73 359 202 103 354 141 159 178 91 119 211 95 105 156 192 154 165 180 187 246 227 157 176 141 238 100 164 160 146 72 86 105 109 238 147 153 169 136 175 84 117 128 195 166 208 61 127 181 100 315 84 103 117 141 63 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 69 80 80 117 70 73 75 59 101 60 83 117 75 123 56 86 69 74 96 131 100 339 100 102 67 59 116 407 90 101 66 69 249 53 66 69 69 144 64 104 93 152 355 83 93 101 56 103 95 62 84 85 63 71 101 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 57 83 62 50 95 59 63 79 71 65 83 115 70 81 64 63 98 92 72 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 140 87 170 413 499 212 990 207 393 704 193 489 77 262 91 443 234 563 270 288 582 485 127 261 487 554 136 64 742 82 307 733 312 618 73 243 504 308 157 301 738 501 179 84 66 85 72 65 266 144 50 314 252 353 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 1034 1200 1441 2181 1007 730 467 1119 897 807 1678 1113 317 93 870 151 223 1019 585 465 321 112 633 269 319 1232 156 1094 765 178 1118 650 135 357 799 340 542 68 499 345 1179 569 190 2601 820 284 846 111 976 427 395 879 2149 83 415 162 1262 154 494 366 857 392 509 110 523 552 178 1204 1254 1190 556 300 296 671 1305 440 409 468 480 574 169 1263 316 107 1701 1998 1447 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 116 160 95 124 202 98 220 262 130 167 131 148 198 175 91 107 116 99 131 152 99 90 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 91 113 162 206 164 199 161 209 74 123 90 77 79 78 63 182 184 73 192 84 160 100 129 85 202 144 95 121 185 98 101 91 123 88 124 116 143 71 77 89 81 132 69 111 157 218 100 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 55 79 426 336 327 518 219 112 378 162 66 70 130 135 80 117 67 81 84 501 655 315 85 481 98 162 98 153 93 78 157 157 120 82 400 92 58 238 66 145 144 136 100 267 81 66 58 240 467 105 209 126 110 71 124 258 120 197 253 106 80 165 109 79 109 116 55 95 190 202 226 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 391 554 117 184 227 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 245 198 88 257 442 474 377 71 61 170 173 58 231 281 78 226 76 228 259 71 543 389 62 262 238 82 430 101 279 66 69 326 87 88 279 62 360 501 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 2710 3722 2712 4384 259 212 3350 745 1620 174 110 1498 677 4322 2215 926 4274 287 91 185 1754 1878 362 386 3802 3245 1167 336 126 152 2975 355 1023 247 1575 523 446 2899 64 294 292 69 186 2751 4511 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 82 58 67 78 69 62 61 4656 56 82 71 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 70 76 62 63 63 89 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 347 85 76 95 66 125 62 62 73 100 361 58 54 119 139 107 96 328 61 188 56 73 191 238 92 73 181 331 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 336 174 264 329 139 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 1205 1754 329 746 1696 96 160 92 79 947 2018 1739 86 1302 52 73 94 697 106 1175 777 168 521 67 1098 63 1648 174 177 90 79 649 69 120 112 444 638 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 385 306 59 55 78 75 70 69 60 76 241 365 56 54 229 73 58 116 80 71 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 2547 5638 1753 2940 685 4852 2658 2901 6191 2674 2061 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 452 910 1814 1333 1740 1198 1080 1396 954 1447 601 2182 373 275 1716 463 707 406 1491 1147 1234 655 955 1351 485 1176 2157 1326 2164 703 1254 2024 1044 1102 1202 504 1722 509 1437 1426 1597 601 1333 1705 1849 1118 1425 1101 1139 1621 780 1251 742 1137 1109 1122 790 1468 1140 1085 1730 1043 1172 1123 973 677 1620 657 570 1339 427 1547 501 385 505 1122 536 652 945 1147 1275 1545 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 4426 11374 5560 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 65 85 73 473 831 58 593 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 97 165 356 74 225 66 76 138 188 56 90 66 169 139 100 89 94 138 83 68 61 147 87 123 78 131 128 140 79 130 106 87 78 95 128 140 83 70 63 109 61 77 104 138 116 274 354 82 79 162 125 89 225 105 99 67 74 145 83 88 131 67 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 109 74 74 73 69 78 59 76 60 138 100 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 471 371 217 377 191 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 94 69 61 61 168 79 91 70 64 107 56 87 74 118 87 66 96 143 170 55 63 73 54 63 115 78 72 124 70 168 65 82 74 134 73 142 189 90 99 66 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 207 182 127 214 138 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 52 58082 101650 61 57322 52 75 82 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 5680 5347 10588 12153 13788 8365 6622 11278 11316 7588 6296 11750 4937 4606 13077 6594 5246 8007 5432 11796 6317 7700 9067 5864 5313 8207 5834 6333 11918 6798 11794 7393 8025 10019 7525 8879 7846 7475 6393 9832 6532 6255 7243 10443 10867 10523 11136 13978 10785 5473 10030 4497 7242 8420 9857 6238 7255 10568 6452 5231 8970 10395 6269 9211 6874 12262 19317 7850 6633 6379 8025 5828 11487 7315 8725 8850 8927 6746 5732 8370 6700 4765 6444 8795 7108 8804 5637 7146 7304 7154 9860 8429 12679 7618 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 5154 2297 11037 8641 1009 2120 578 1850 6529 2536 1898 20614 10417 3607 15536 3810 7152 1632 15691 16170 12276 1402 5409 11914 10173 5472 3709 3618 1510 6570 4510 14877 6281 14321 1885 14932 17114 345 11664 13931 4741 12588 8611 18846 1843 18218 6877 5177 6493 6749 4054 15236 4753 1349 6698 15787 5159 2260 5355 12646 286 1484 15119 1712 7459 15249 19430 807 1047 6319 2653 646 18096 12348 6244 1994 13597 16987 3753 16352 2531 748 11077 7838 1683 1467 1048 1640 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 1541 5124 2844 3104 105 3536 115 3088 3363 3039 2833 3875 2475 84 2446 1278 2531 4838 5219 4595 3422 4658 1104 2009 1420 2916 1128 2908 2949 2270 2950 4086 196 2036 5377 1618 2635 4739 2471 2266 3043 4770 261 3844 3035 3903 1956 3023 141 4610 3289 1964 3223 2872 140 5210 941 4179 1754 1972 196 3934 3420 143 1572 4552 4629 3311 3304 3135 164 4773 1579 3264 4922 5050 2071 4478 4602 671 5572 1894 1481 5594 3172 2882 3796 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 4736 2491 2874 4254 4770 2550 3516 2249 2822 2593 5290 2119 2763 468 3752 2759 4739 2908 3447 4094 1622 4466 4575 3706 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 810 266 1494 702 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 128 137 138 4708 85 1489 245 209 233 128 218 75 119 140 57 149 168 145 142 58 71 535 59 150 96 324 372 81 83 145 91 67 197 232 83 163 214 154 69 193 101 367 81 60 165 217 109 132 122 61 564 2976 196 77 108 153 233 210 125 134 1430 222 126 126 99 118 71 205 117 125 101 281 400 114 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 746 214 155 624 258 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 96 83 276 1366 947 543 776 357 206 1386 65 224 98 229 278 107 828 483 408 1204 62 106 965 71 119 318 135 58 1107 647 812 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 59 146 160 78 80 95 76 95 53 103 78 57 120 181 149 69 181 102 72 61 90 137 147 77 86 71 140 75 75 84 90 76 122 121 63 125 63 65 128 158 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 72 202 165 241 1266 789 607 659 256 165 1149 175 148 238 815 375 391 1063 764 100 265 214 97 132 1097 539 637 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 2783 2414 2118 3198 82 1364 68 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 207 89 215 135 1842 200 1289 676 3351 2551 768 2151 74 839 65 73 106 67 74 88 86 72 375 3490 185 85 539 121 115 103 67 552 447 279 86 65 1782 1093 63 834 137 2971 133 308 2017 141 98 244 1407 2056 113 146 96 201 730 181 209 974 2118 55 153 70 77 165 171 90 136 1613 1787 89 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 98 137 156 67 53 1179 1155 92 736 69 466 179 221 153 214 101 525 576 170 1221 896 406 57 141 121 1154 108 82 68 107 554 193 159 89 86 838 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 814 74 868 1133 531 218 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 87 81 71 129 426 88 141 63 52 248 104 132 61 52 74 124 73 89 509 55 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 8077 8485 16836 18905 17162 12627 8591 14412 17492 13516 10388 18519 6082 5534 22782 10918 7350 13342 7827 19303 10166 12755 14771 9717 7985 13464 9701 10948 17664 10342 17104 11057 11910 15646 13108 13753 12658 12153 9940 16137 9691 10189 13095 18454 18261 15924 17889 21829 20043 8715 17821 6517 12874 13757 16177 7914 12457 18052 10208 9736 13132 16291 7948 13661 10945 15558 22226 14104 9696 9984 12859 10367 18903 11523 14906 14586 10496 11385 8602 14378 10262 5623 10954 14108 11715 14798 8824 10657 11958 11276 15411 13840 20485 12215 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 149 248 50 85 89 86 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 694 386 333 559 213 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 66 166 55 61 70 55 162 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 142 62 65 82 61 63 95 60 69 70 60 67 80 82 96 56 66 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 192 55 154 307 135 108 87 166 83 196 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 185 517 403 276 1216 921 1260 1892 2055 1386 1323 360 535 207 210 318 655 1141 165 183 283 176 177 117 2941 158 1453 991 371 2018 1545 103 175 647 168 493 249 243 159 1042 888 86 143 1496 411 233 1603 1638 1005 145 1235 1180 693 99 801 179 445 388 1331 262 716 200 816 636 601 964 849 370 321 161 1771 665 478 128 845 153 328 199 183 626 990 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 53 55 76 203 207 120 64 74 63 270 115 75 218 182 75 66 211 74 507 90 84 72 205 58 123 77 108 192 80 117 249 72 79 74 399 122 55 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 145 106 137 195 162 78 109 70 103 69 59 84 341 220 89 108 57 75 96 230 73 122 97 59 63 91 96 238 137 91 107 78 59 142 71 129 88 85 94 68 101 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 79 105 103 73 103 197 147 116 131 63 76 54 54 117 179 128 301 142 58 83 123 150 61 80 89 114 78 91 171 81 116 108 175 154 69 65 86 125 105 73 77 113 91 125 58 88 142 107 132 85 152 55 126 87 84 160 50 59 68 109 148 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 1224 2806 1132 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 73 54 96 55 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 108 100 123 172 161 138 120 153 98 120 188 136 61 94 86 292 201 118 116 245 371 100 179 279 58 191 160 370 113 139 70 62 126 119 83 57 132 122 175 131 70 95 131 214 127 224 60 130 158 163 153 115 85 78 120 200 55 93 192 130 118 172 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 69 61 77 52 58 89 63 78 81 56 52 57 68 172 63 82 59 62 59 58 66 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 188 231 743 537 1066 379 289 624 281 386 237 675 119 132 647 237 143 286 173 623 437 297 295 341 243 593 164 331 662 425 676 188 427 563 383 276 411 501 241 683 361 250 516 576 601 443 594 649 641 355 465 174 349 446 617 252 413 262 410 372 454 485 280 480 382 568 932 482 350 226 427 303 496 171 612 306 293 472 197 437 174 121 251 411 220 208 294 175 346 452 328 357 625 248 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 4518 6567 8997 9119 2670 975 2416 1337 1495 954 1367 959 753 87 621 216 584 7530 1171 826 540 274 3112 853 407 2196 221 1731 800 507 1507 969 184 568 8159 465 1240 287 451 630 1332 1030 250 693 1414 794 392 1285 88 1333 939 598 968 1176 159 636 502 8977 329 825 892 3105 587 700 129 553 803 840 601 1220 909 2517 828 406 1267 9293 635 648 819 792 4362 288 6661 636 1109 1064 1576 8597 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 64 83 237 119 159 138 130 80 99 61 74 76 210 178 71 55 58 67 76 64 135 106 129 219 68 126 90 232 62 100 115 96 75 78 67 109 163 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 74 58 114 89 181 298 241 239 113 78 246 203 145 65 434 203 96 192 273 192 157 75 111 262 195 214 102 343 262 69 205 87 179 188 157 182 107 178 249 134 107 116 82 226 170 319 194 195 90 204 158 211 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 1178 919 2383 3694 78 1899 110 3373 13070 11361 3923 1685 1118 1347 305 970 1873 11671 8950 6397 1041 1703 729 15882 343 3683 2062 568 3229 11210 8352 1612 7238 486 675 1078 5270 12527 8638 3538 1573 533 13843 11008 1741 8784 5012 3101 8468 768 2323 568 2424 257 7229 1660 6620 10864 1812 2941 3531 101 10917 6793 12368 1499 8503 9009 3573 9129 1068 2556 257 2349 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 67 78 306 84 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 105 109 85 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 88 329 70 78 67 71 80 79 97 69 68 160 452 63 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 7514 6924 20112 21982 16059 10763 9575 13087 16903 13733 10272 20433 4798 4627 22060 10316 5547 13241 7246 20067 11288 14517 16731 9787 6202 17427 9353 10618 21306 11517 18449 9702 12570 15070 13423 12786 13711 13825 10694 17420 8912 9209 13102 18577 23794 15709 21093 21738 19812 9297 16382 5419 11636 12756 19867 7202 13430 16024 9701 9963 15303 17810 7450 15199 11730 12621 21814 14815 9305 8218 14616 10730 16968 9657 16209 15153 9447 12787 9859 13682 9485 4900 11351 16111 11525 15971 9611 9074 13343 11959 13787 12678 22062 12425 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 384 363 1155 986 1394 557 652 772 437 586 514 1049 150 133 922 468 191 459 233 826 687 842 771 562 272 887 366 512 961 588 1092 375 581 786 1047 667 591 740 504 1053 550 329 708 769 805 730 848 855 1066 572 626 222 713 688 1131 384 616 484 762 837 717 753 335 655 539 859 1353 730 481 499 705 774 691 379 734 427 369 743 403 655 391 140 682 722 401 600 506 323 658 631 426 529 883 487 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 156 9989 110 12342 11264 9201 13082 10062 3120 8833 1434 5435 8053 5219 3683 1309 4480 12456 1713 12752 10637 3061 12813 7327 5508 4991 3290 4396 6902 6173 8827 4809 12750 10092 2887 12432 8814 5056 6012 4394 12504 5280 1099 3057 2683 97 165 4257 8759 4423 6264 11006 7489 5923 71 6716 4534 10566 5545 6254 2237 5206 1613 12203 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 1594 2695 1628 1212 6236 2307 391 1743 181 677 886 611 380 159 867 3447 230 3151 1696 341 2791 792 684 599 380 810 1315 806 1089 554 5715 2177 329 2043 1362 617 745 475 4827 625 109 317 281 488 1237 557 766 2793 898 716 797 569 1508 607 785 286 672 183 3569 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 189 68 99 82 75 762 299 272 136 123 134 85 84 117 188 86 665 339 83 71 561 116 199 82 344 168 489 782 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 414 343 281 525 207 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 67 123 66 261 178 153 142 155 150 89 121 95 69 72 61 96 252 119 61 312 202 90 81 144 149 178 139 118 149 99 186 97 72 93 100 133 85 78 61 85 124 65 100 67 65 113 100 67 122 171 269 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 166 149 104 237 103 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 89 89 173 97 103 73 99 93 73 107 72 86 81 63 103 105 121 62 66 78 56 112 68 74 58 59 101 119 119 61 103 68 55 61 63 51 88 114 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 66 116 360 318 98 116 51 78 63 60 128 72 91 140 82 81 69 276 263 60 139 73 73 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 77 233 86 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 161 154 132 296 96 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 71 79 73 66 76 74 50 70 60 67 67 75 91 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 60 61 53 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 81 91 323 82 58 54 54 79 165 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 113 76 156 103 87 179 106 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 62 206 133 231 114 114 81 70 67 187 136 51 71 165 91 90 88 66 119 200 61 228 122 218 114 182 71 134 77 130 193 303 141 121 194 276 149 142 215 107 105 66 84 184 74 69 161 122 115 112 62 179 202 91 74 83 116 246 191 65 73 143 108 80 108 80 112 72 70 200 78 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 2898 5613 8035 6947 1014 8580 652 7621 10247 8968 9317 8129 4547 857 6571 1601 6159 8173 7861 6124 3408 5703 4653 2617 3494 6547 1930 6669 8959 3451 7254 5988 2559 4252 8045 3252 6793 6055 3308 5636 8210 6104 3336 3973 8885 7559 3070 9318 1507 8644 7827 5610 7612 9454 2153 8864 2665 9303 2577 4340 654 1487 4817 8372 1844 4774 6151 8481 7729 8800 8314 499 6063 3169 8558 7036 6265 5243 6767 5244 2431 7776 6021 3544 9516 8623 9334 8005 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 197 249 90 88 135 149 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 89 173 77 184 120 102 161 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 288 197 1269 167 399 415 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 72 211 122 66 88 70 69 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 87 62 121 68 137 78 86 65 102 93 96 56 105 107 69 73 56 130 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 701 466 385 1540 580 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 592 395 86 60 110 65 52 84 72 415 1036 56 310 96 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 101 56 114 92 50 55 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 137 145 128 357 147 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 84 86 95 126 103 55 56 82 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 464 254 592 231 134 188 73 101 464 356 73 117 263 282 134 113 380 79 541 225 536 102 130 378 124 193 140 221 82 440 237 303 284 417 258 200 287 373 263 123 55 89 195 416 81 129 120 250 231 225 196 119 83 185 592 224 87 154 80 314 106 357 155 123 286 158 161 77 73 116 207 54 145 96 170 205 116 125 469 91 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 3844 2256 12280 11043 11034 3756 7636 5867 10252 5462 6047 13256 4040 3353 11454 5750 2790 7846 3785 11353 6731 7228 10053 3397 3136 11741 4625 4100 13514 6715 12390 5881 6449 10199 5997 8426 6547 8047 5110 12228 6287 4396 8421 10617 14238 9635 10093 11529 12149 5993 7031 3164 5141 6635 12055 4686 6142 8738 6608 6085 8357 8899 4361 6659 4976 5853 12693 7574 4085 4744 6114 5617 12092 5192 10248 8728 5116 7413 4852 7547 5061 3061 6867 7927 5540 8714 3529 6827 7147 7043 7919 5815 12873 7543 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 325 127 141 437 119 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 78 122 58 65 57 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 567 526 2296 781 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 280 141 137 572 188 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 148 143 947 103 241 200 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 64 54 64 173 54 66 57 71 88 69 57 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 1852 558 10740 4274 8391 746 6289 1413 6565 1591 2702 10292 3103 2180 5460 3078 1167 5098 1824 4013 5334 3334 6534 824 947 8574 3140 1201 10501 3841 9903 3736 2696 6891 1503 3795 3052 4691 2817 9092 4172 1586 6247 3856 10215 5235 3848 4110 8382 4281 2231 1845 1369 2430 8980 2203 2069 5427 4475 4132 3424 2787 1869 2106 1663 1385 7067 2796 1140 1654 2158 1965 5697 3323 7956 6117 2907 5506 3297 3195 2681 2563 4583 3238 2415 7257 913 3951 3499 3361 2876 2172 9538 5119 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 78 386 82 218 84 75 86 93 123 57 112 199 204 102 129 637 70 92 101 214 99 62 193 97 74 165 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 1219 276 14052 2146 12446 348 8323 611 5004 738 1688 12491 2782 1893 2671 1813 712 4660 1163 1956 4884 1620 5248 383 437 6621 2632 604 11405 2123 13745 3661 1319 4723 761 2013 1702 2322 1678 7786 2782 847 5958 1981 6209 2877 1907 1571 5203 3848 1197 1502 710 1425 7462 1382 924 3798 2841 3109 1680 1163 1183 1098 776 608 5750 1576 443 965 923 997 3290 2827 6574 6457 2381 4309 2685 1629 1584 2225 3266 1767 1357 8457 427 2851 1950 1453 1424 1212 6311 4724 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 58 55 57 50 63 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 51 59 57 60 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 57 50 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 62 77 115 65 118 80 98 68 89 123 192 66 114 152 138 90 83 79 92 135 80 74 95 78 144 53 72 253 72 72 52 80 64 63 77 165 99 79 88 100 78 63 106 75 88 115 150 72 77 50 95 99 89 78 54 208 69 90 87 70 79 59 90 72 69 105 217 75 117 74 74 80 76 83 67 61 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 5123 5542 8188 8849 6196 5723 6819 4056 5990 5308 4071 6870 4940 5713 9888 4704 4866 5733 4286 9019 4473 5814 5186 4754 4675 5539 4905 4175 7087 4244 7005 4539 6488 5700 5782 7682 6654 4321 3560 5873 3846 3994 5014 7831 4779 9121 9077 7520 6437 5327 7051 4705 6196 6945 7217 6176 5101 6078 5228 5384 7514 7919 5166 7344 5705 5571 9088 6994 5422 4458 6034 4857 9807 4015 4830 5771 5709 4537 4574 4972 3939 4860 4293 6762 3202 6899 4610 4757 6091 3620 7055 5655 6736 5719 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 61 62 113 131 74 87 107 89 143 122 54 71 126 76 66 138 77 81 64 114 59 132 55 115 59 88 102 76 98 75 59 97 53 69 113 169 115 119 135 76 63 125 63 99 95 120 91 62 98 56 92 125 76 125 101 81 86 74 87 65 78 75 64 69 91 70 68 64 103 82 100 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 264 258 276 451 142 367 777 549 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 86 166 110 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 66 59 62 62 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 1571 629 2987 1434 450 448 185 780 866 1021 498 676 136 134 1961 1743 3697 1918 859 2001 556 518 771 809 2216 901 1630 1122 1190 1048 622 340 1409 1264 592 4407 1917 712 1439 2214 3270 1631 1829 1886 440 5886 822 711 1838 1686 868 3669 864 1086 1884 181 1524 611 5007 560 965 657 168 1000 1564 237 1344 1001 511 9606 1349 479 3561 504 1066 1228 706 1433 1418 715 639 167 395 1411 1080 885 961 4876 1412 1395 2173 890 664 645 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 807 1046 2014 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 205 227 151 136 88 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 125 163 149 136 127 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 44399 84476 59711 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 127 55 58 263 66 101 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 54 62 76 70 61 59 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 574 298 119 85 71 109 83 60 59 66 74 64 55 310 687 360 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 76 84 73 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 58 63 57 66 80 50 64 55 75 64 64 83 70 77 52 97 57 67 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 61 52 60 53 57 78 63 64 65 67 73 85 62 67 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 66 56 98 66 95 68 64 125 67 125 72 62 70 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 979 277 1924 1184 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 70 205 133 59 75 60 67 58 68 140 87 70 58 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 182 98 306 232 258 124 417 272 174 189 122 125 188 219 124 98 139 92 110 70 400 420 503 115 466 123 197 137 92 171 114 127 218 165 117 214 191 73 243 247 267 168 115 69 57 129 61 82 116 85 208 246 161 139 294 355 193 168 251 118 59 184 243 191 101 135 90 168 189 136 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 86 1227 1858 1969 2476 724 96 2342 2774 2205 1684 1805 2726 127 211 2604 816 1500 1639 255 177 958 1893 1063 2224 346 265 440 2282 2381 146 64 382 511 224 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 81 63 63 60 53 67 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 152 126 126 107 516 214 368 383 168 457 534 195 463 129 453 81 190 119 83 147 56 63 194 103 291 396 397 106 383 289 390 99 512 587 79 104 402 331 160 257 147 301 155 208 90 179 238 128 424 84 204 700 147 816 357 212 374 312 170 457 94 448 323 437 134 470 667 207 65 405 210 131 172 350 288 607 486 240 608 640 403 260 579 522 331 286 202 479 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 58 114 87 52 53 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 7320 7248 12989 15987 10122 10668 9282 7804 11626 9207 8180 11681 7838 7363 16332 7066 7459 8476 7495 16072 6639 10551 10753 7653 7002 9519 7693 7685 11869 7900 11543 8140 9417 10945 11329 10928 10312 7458 7098 11389 6996 7598 7172 13019 13831 15829 16566 13916 12959 7674 12601 6929 9881 12071 12861 9063 8782 11655 7579 7607 11240 11793 10430 11280 7655 10417 14357 12467 8459 7329 11117 8712 13218 7564 10407 11788 8305 7212 6405 8799 7564 7982 8846 11967 7608 12539 7247 7956 8587 8675 12299 8909 11181 9006 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 65 97 92 96 74 77 146 91 59 79 91 65 98 75 79 72 92 68 71 53 61 58 91 86 60 93 72 71 60 62 72 91 181 81 88 61 89 61 80 75 112 71 82 54 67 81 71 61 80 60 83 71 134 75 108 61 90 90 60 62 69 88 90 107 74 90 85 79 71 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 139 146 96 65 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 282 102 90 435 741 273 385 430 171 75 138 60 131 254 426 177 82 169 89 479 826 581 106 668 439 180 63 106 194 88 97 231 587 53 96 432 153 102 369 208 220 85 247 257 63 307 76 364 65 90 128 484 312 258 247 287 332 104 309 275 439 75 233 181 151 64 230 290 507 403 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 294 299 508 451 1464 247 347 762 445 350 225 410 278 287 514 326 308 368 302 502 255 339 384 311 187 443 331 293 424 344 420 256 393 347 259 446 436 279 309 486 230 299 345 420 437 509 427 367 479 334 388 285 247 253 505 302 318 390 344 215 394 378 294 515 375 873 1651 334 287 326 376 247 406 237 288 409 1176 346 275 282 279 276 248 401 263 425 290 218 363 374 386 346 421 312 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 106 103 158 165 438 543 343 317 419 426 142 328 89 220 155 252 140 93 85 258 200 501 111 531 610 218 537 287 92 120 88 296 284 242 217 256 78 369 465 130 317 318 294 160 189 507 164 104 112 118 193 162 451 110 248 75 232 273 496 117 89 323 106 241 103 262 143 100 52 134 173 302 384 124 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 68 107 97 8242 6219 69 241 58 69 60 67 85 91 106 77 65 83 108 98 74 75 82 66 71 144 79 92 76 7482 7906 79 62 67 4559 77 69 61 59 104 55 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 91 82 143 91 249 246 193 268 204 129 95 57 135 127 84 79 73 424 259 60 235 119 77 107 105 117 137 150 86 302 141 405 90 100 121 96 212 64 67 56 70 58 55 76 94 71 73 77 123 147 62 111 235 86 82 123 66 235 314 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 230 451 777 76 177 105 270 88 54 60 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 155 922 1416 1831 1124 557 78 1684 2133 1415 902 1500 1395 100 256 1920 684 1837 1262 248 164 684 1527 85 811 66 1987 100 363 267 273 1350 1377 168 128 59 523 354 170 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 172 142 265 197 4305 3449 94 69 132 170 66 110 186 147 97 70 85 58 51 57 127 117 118 138 64 95 57 82 93 123 81 125 53 113 88 92 3484 4379 99 116 2399 165 131 64 111 107 250 269 90 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 64 167 278 246 311 173 183 329 143 209 84 297 64 257 82 65 85 75 210 141 161 74 141 142 215 66 167 316 179 308 80 223 262 183 195 213 184 72 307 209 185 227 264 233 218 269 277 198 189 179 164 259 127 190 120 185 160 174 191 130 230 169 180 275 176 180 174 174 189 325 78 188 119 87 156 81 213 74 91 167 76 105 161 102 224 186 274 198 262 154 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 2265 4373 3476 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 510 320 480 485 149 55 102 52 153 85 146 175 105 93 81 161 367 97 185 320 72 264 127 120 132 99 105 158 149 94 212 399 235 212 99 103 64 111 125 171 63 145 100 97 68 109 171 99 163 104 79 283 116 119 123 126 134 132 240 160 74 304 138 193 368 108 208 81 135 635 762 153 63 242 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 259 92 62 96 137 304 112 162 72 72 122 65 80 75 101 74 90 158 59 59 92 69 131 109 62 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 91 348 133 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 201 299 310 1813 73 87 84 550 257 300 104 340 68 122 67 497 403 69 160 115 784 837 109 445 83 73 611 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 53 62 72 69 85 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 64 61 59 106 129 125 110 74 72 54 107 77 74 127 77 71 105 64 63 136 69 132 84 110 154 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 440 314 255 511 296 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 83 65 54 136 87 93 122 118 68 65 83 52 63 69 91 77 109 56 74 76 98 79 76 58 57 128 76 111 76 152 83 71 77 128 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 304 66 582 75 519 109 299 503 154 331 261 91 79 424 393 341 266 326 588 128 211 592 71 71 396 176 102 222 363 121 140 65 361 427 299 438 393 164 260 442 120 363 710 241 572 578 520 126 279 75 184 101 367 142 134 579 276 152 397 556 98 260 58 581 85 62 84 306 242 254 276 242 373 71 113 92 427 89 361 163 464 295 163 445 269 464 354 117 518 195 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 68 189 86 70 65 57 231 68 54 85 124 96 134 163 102 93 265 90 74 63 112 249 62 183 68 117 119 65 144 57 147 74 155 184 95 114 84 64 79 154 66 150 80 66 170 54 178 169 228 148 70 141 74 114 85 71 73 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 75 60 117 63 88 97 73 64 101 82 87 66 92 97 55 66 101 112 100 62 84 57 69 58 67 63 84 94 98 76 128 76 101 56 71 82 81 79 65 90 88 72 75 86 62 65 82 65 67 71 93 76 78 79 91 77 65 93 65 86 87 63 61 101 71 83 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 85 732 119 74 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 78 68 93 76 107 115 75 79 139 118 90 176 119 88 89 83 100 80 111 86 67 78 78 76 62 148 101 163 106 76 153 102 75 92 89 57 106 85 65 75 100 160 88 101 138 89 67 125 116 91 94 105 106 56 98 61 100 91 79 112 61 97 64 65 116 103 90 87 116 79 72 56 124 104 135 61 131 69 157 98 81 73 87 123 133 116 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 150 235 229 197 393 254 188 283 389 268 268 385 236 188 193 154 104 136 196 165 256 313 156 164 193 174 162 145 348 160 453 324 167 326 336 137 118 272 129 204 234 150 194 244 425 157 201 331 180 165 327 119 324 238 203 223 202 289 167 296 124 258 246 164 111 292 330 146 283 117 156 304 294 284 175 266 189 156 109 310 224 169 325 172 245 124 171 252 197 185 276 253 299 260 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 3161 935 3784 3899 287 282 946 698 128 205 79 69 138 1559 831 512 450 955 99 1572 74 332 207 95 397 824 91 272 1233 305 112 71 225 662 683 97 97 1733 738 92 300 187 722 57 1264 96 188 291 174 234 1060 214 303 632 216 845 862 568 370 94 549 1434 2562 94 60 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 772 166 1397 1173 326 499 170 492 433 197 371 2058 1056 297 1423 665 1907 177 216 800 791 625 889 1237 308 819 577 280 1383 918 308 612 723 239 700 1585 1229 1371 840 193 756 699 421 1811 1371 302 441 523 788 770 671 439 424 251 699 175 1165 1204 186 293 921 411 521 795 404 115 539 468 170 1043 614 350 113 168 813 463 760 538 55 1083 1002 69 344 266 170 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 5726 4727 11010 13240 7639 6740 4266 6170 7629 7210 5536 7274 2912 2996 12806 6381 4408 7591 5150 12291 5485 7012 9134 5700 4154 7670 5807 6116 8694 6636 7276 5286 7699 7379 7524 8065 7456 6585 5785 9700 4461 6324 7045 10097 9835 9433 10928 10268 10689 5726 8841 4251 7354 8294 9077 3892 6799 7737 5572 5769 8375 8597 3775 8438 6685 7326 10483 8440 5093 5478 7361 6227 8919 4635 7498 7903 5086 6837 5249 6921 4920 2840 6345 8164 6384 8820 5416 5351 7614 6584 7367 6362 8255 6989 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 141 147 369 144 190 125 100 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 1093 3298 1488 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 204 158 79 326 394 85 292 134 243 313 246 63 517 284 139 349 264 67 392 267 239 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 751 2516 1524 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 326 395 418 354 10976 336 17197 687 593 472 267 484 301 87 366 103 261 131 163 209 263 126 220 332 313 704 184 441 329 252 517 548 79 279 349 447 446 86 305 352 318 256 216 153 548 449 296 432 246 429 319 278 423 474 82 187 221 234 220 386 6599 6589 274 326 236 237 197 139 384 590 426 3258 296 232 377 242 161 230 262 192 315 87 251 292 192 340 555 223 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 160 158 436 399 488 714 580 267 423 741 310 130 435 192 430 211 258 707 427 83 115 205 288 1030 224 887 497 271 860 405 190 545 230 343 561 60 286 394 495 403 246 472 474 677 149 579 152 423 349 596 274 414 226 392 179 228 327 233 609 357 200 414 402 138 250 274 422 528 417 522 167 400 501 250 828 95 88 246 161 294 397 215 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 154 357 439 454 63 174 68 512 65 256 480 209 86 297 270 328 74 371 71 137 94 277 94 167 133 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 70 101 183 108 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 92 73 62 61 70 70 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 187 143 136 273 3919 87 1982 149 133 117 212 161 106 51 52 158 101 90 138 148 102 142 112 68 99 76 102 75 182 72 321 114 82 103 159 106 272 101 178 1607 3617 82 95 146 176 172 2024 63 59 77 183 72 72 85 80 119 56 196 220 188 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 529 969 451 946 406 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 98 466 594 298 396 766 83 310 766 910 503 564 562 88 63 512 742 634 336 101 52 463 427 83 347 462 197 199 151 229 613 420 74 103 321 455 164 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 66 58 79 68 63 67 62 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 55 111 436 1043 260 1429 364 275 1489 431 124 313 60 71 74 78 1710 93 1826 1020 354 1546 90 176 76 99 141 168 59 71 1141 107 127 1070 524 230 125 709 56 129 152 160 734 976 85 421 142 99 63 525 80 153 121 119 63 460 854 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 494 683 159 177 270 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 175 83 146 739 69 705 467 1026 695 362 85 464 88 211 321 90 108 176 98 237 852 157 941 1115 240 1073 302 59 99 216 130 156 110 196 322 118 96 74 71 687 279 187 1122 1031 296 64 129 451 65 161 110 300 128 169 927 69 180 234 73 528 384 84 391 119 814 119 109 205 231 82 94 115 92 105 454 506 157 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 66 75 64 80 81 76 72 62 82 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 104 1443 2046 1572 2492 137 113 1724 408 817 142 748 394 2277 1293 486 2259 217 114 931 997 209 205 2111 1695 577 232 76 86 1651 188 549 137 873 300 276 1676 178 182 125 1505 2505 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 80 62 69 197 68 84 108385 95 116 93 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 6670 1355 57 139 103 1220 4006 60 75 1819 68 100 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 73 151 120 83 85 92 73 128 131 67 80 57 144 137 91 52 184 88 53 57 82 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 1101 1554 641 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 108 167 144 10694 14604 2783 6157 13323 959 339 1370 432 898 695 219 306 124 307 331 7505 441 16881 15639 756 15518 401 327 335 536 560 456 401 786 814 6155 271 1034 10589 6562 1433 109 610 4549 151 114 87 216 212 577 9256 77 530 164 274 15155 1337 1664 784 628 5104 267 126 680 1332 264 863 148 3905 5752 444 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 76 107 117 99 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 72 147 76 60 70 81 65 65 80 52 69 67 67 96 166 81 76 117 74 59 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 68 68 104 107 203 102 96 115 90 86 75 68 170 68 108 65 59 76 141 126 132 77 76 65 168 109 55 104 118 153 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 60 74 194 165 167 149 114 132 121 136 107 217 208 70 101 126 173 135 147 106 87 304 136 109 261 147 258 202 146 190 126 96 138 124 215 170 58 140 146 250 92 123 234 211 122 188 238 127 124 192 69 162 70 130 133 115 132 82 175 119 98 125 138 150 174 104 108 276 99 182 100 140 58 162 86 119 68 91 113 131 110 133 156 187 276 57 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 5255 2363 88 102 124 228 50 67 60 61 175 73 125 69 58 61 73 74 80 52 87 84 206 54 166 76 161 102 1448 3956 69 79 124 92 67 1869 89 261 63 69 76 54 83 139 192 86 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 2313 1453 75 64 69 165 76 57 53 58 85 71 1271 2606 51 1694 62 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 684 347 167 377 230 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 108 111 109 425 232 249 263 211 517 157 108 125 86 69 174 120 107 85 153 69 72 62 298 135 86 76 258 156 116 254 100 141 100 154 114 156 199 155 209 97 418 131 355 94 201 181 156 100 389 150 72 285 58 88 175 393 84 84 208 133 86 264 281 158 164 235 161 155 604 219 124 144 165 86 77 145 119 223 245 427 267 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 97 119 72 76 60 179 141 92 78 80 72 59 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 1041 1567 788 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 52 87 130 70 87 54 85 109 56 109 77 86 77 124 73 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 58 10814 18641 10941 70 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 4353 3989 8235 9153 10388 5938 5039 8365 8300 5560 4707 8911 3597 3309 9764 5045 4007 6186 4121 8807 4835 5822 6931 4559 3951 6485 4528 4814 9032 5310 8873 5357 6052 7461 5693 6589 5999 5665 4908 7717 4863 4743 5858 7676 8378 7831 8263 9911 8444 4329 7297 3439 5257 6034 7766 4383 5420 7590 5090 4187 6557 7310 4280 6901 5319 8724 13970 5856 4723 4907 5974 4546 8310 5137 6734 6551 6500 5260 4402 6256 5026 3349 5036 6592 5333 6729 4395 5147 5642 5616 7439 6147 9482 5559 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 1453 606 3116 2407 230 549 78 515 1840 701 544 5975 2914 932 4480 965 2010 397 4544 4678 3523 339 1483 3397 2939 1613 970 1100 409 1885 1327 4375 1632 4056 452 4292 5070 67 3304 4052 1328 3659 2322 5539 479 5394 1932 1452 1795 1945 1090 4540 1343 346 1887 4701 1344 591 1441 3564 338 4403 451 2112 4386 5910 134 264 1808 697 5371 3491 1842 511 3956 4913 1063 4801 656 216 3144 2268 402 389 272 426 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 1244 3869 2257 2437 997 2713 940 2243 2706 2649 2135 3008 1964 1916 994 2039 3612 3834 3571 2759 3564 880 1577 1114 2487 890 2241 2488 1778 2279 3252 172 1628 4087 1252 2074 3846 1877 1812 2282 4129 201 3018 2325 3139 1538 2419 131 3437 2454 1535 2725 2192 133 4171 747 3580 1440 1567 192 2398 3125 2673 120 1226 3565 3724 2730 3116 2337 1149 3758 1222 2650 3642 4425 1630 3769 3558 582 4482 1438 1194 4454 2617 2275 2561 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 2050 2349 1836 2372 1314 2083 1572 2175 584 2073 1494 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 772 4004 1993 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 121 64 136 126 22563 55 6981 207 201 227 149 195 74 124 100 159 142 137 131 70 68 75 482 125 64 291 353 69 74 149 64 197 219 76 156 188 146 64 208 81 317 85 155 214 72 138 148 2341 14569 202 61 96 148 219 189 109 121 6753 197 91 122 89 78 119 53 199 133 74 109 258 333 102 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 386 263 1317 471 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 84 233 119 116 400 733 3367 2468 1490 1939 114 862 78 114 141 140 57 562 3544 246 129 93 643 116 95 137 77 105 188 672 686 249 88 2196 1285 113 1088 62 3083 170 85 259 2477 108 99 81 191 488 61 61 126 67 74 805 329 173 111 79 2818 79 122 163 71 317 89 80 1699 2005 152 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 77 211 66 667 112 562 656 3080 2088 1406 1721 80 731 108 120 143 481 2999 244 118 81 553 71 70 100 74 58 116 528 625 194 2051 1076 102 1038 2527 162 74 217 2106 103 106 73 138 437 795 90 69 117 58 60 735 327 148 340 69 2564 118 128 136 57 1512 1714 98 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 1426 1399 987 1836 58 109 756 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 66 62 186 70 1247 72 1020 436 2209 1635 528 1381 55 549 68 64 242 2363 105 76 330 90 62 82 365 293 205 1122 712 536 79 1939 67 200 1297 89 74 136 484 1465 94 105 86 143 453 114 165 682 1355 96 218 117 67 86 1062 1188 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 107 69 69 565 590 381 238 91 117 82 253 324 96 72 625 446 193 70 546 55 54 92 108 269 69 97 68 91 397 607 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 64 423 100 67 276 77 93 69 53 202 71 105 60 60 98 63 463 55 303 411 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 5095 5270 11387 12259 11896 7729 5533 9322 11257 9173 6984 12584 3762 3559 14977 7100 4611 8850 4932 12260 6685 8349 9509 6141 5110 8957 6112 6942 12275 6814 11202 7005 7693 10264 8253 8653 8110 7894 6395 10953 6415 6354 8904 11733 11899 10211 11740 14414 13327 5687 11483 4298 8347 8753 10852 5000 8123 11937 6728 6267 8340 10609 5239 8974 7095 10243 14025 8982 6175 6382 8087 6653 12117 7384 9903 9316 6805 7519 5515 9680 6500 3618 7095 8956 7477 9429 5641 6806 7584 7372 10077 9211 14122 7878 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 611 954 226 333 316 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 66 216 500 81 301 69 54 72 99 58 90 118 54 57 60 142 771 60 264 275 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 89 61 352 130 148 124 129 245 179 109 63 136 128 93 125 98 123 92 246 148 126 93 176 139 82 84 93 165 174 80 114 150 117 151 147 178 173 141 146 169 69 73 123 80 231 87 125 123 98 124 251 124 204 82 146 211 107 94 94 63 171 191 111 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 128 431 343 273 233 927 226 1634 1724 1247 1303 290 409 221 162 300 568 841 269 183 251 168 206 95 2677 120 1669 889 284 1797 1267 88 146 546 162 335 196 215 207 887 1039 62 129 1367 308 214 1501 1427 851 107 1063 1029 702 114 689 204 393 238 277 1033 177 891 536 592 953 830 290 136 1479 559 586 134 754 244 281 187 163 524 866 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 92 59 73 67 55 64 74 83 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 83 102 59 76 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 83 88 118 66 110 60 171 77 107 55 57 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 470 326 243 488 173 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 93 300 119 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 86 81 126 549 90 1705 103 60 77 75 110 70 257 180 98 76 209 139 66 160 215 158 125 310 72 91 54 72 86 88 99 63 130 78 76 370 1385 121 189 103 124 118 2241 76 73 149 160 130 97 67 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 92 2036 2320 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 124 110 50 50 67 67 105 110 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 178 230 638 458 925 315 269 535 214 349 203 572 114 90 502 197 138 229 156 508 390 307 251 325 220 486 180 269 612 365 588 198 360 495 347 387 339 428 209 578 331 217 444 511 543 458 496 529 552 325 384 166 329 381 552 245 325 264 378 329 384 405 235 411 327 446 774 411 345 194 390 253 423 176 513 269 287 411 182 397 185 123 223 413 203 277 270 182 359 399 367 335 565 240 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 106 323 62 380 70 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 2473 3685 5083 5072 1568 667 1298 1000 1007 717 947 680 546 62 492 176 426 4366 845 671 396 200 1810 631 336 1525 150 1278 585 391 1066 684 161 431 4515 313 937 208 295 458 882 811 175 545 1011 671 314 872 1008 652 416 671 819 151 387 377 5110 209 600 635 789 437 487 127 391 598 582 479 868 674 1495 527 288 963 5067 357 496 589 567 2527 230 3900 430 803 773 1063 5047 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 679 94 70 59 61 55 61 91 77 70 74 70 125 1350 61 506 54 59 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 169 72 150 95 119 54 130 100 216 73 90 121 90 63 54 53 131 157 100 136 114 64 75 62 330 79 78 115 72 167 77 69 146 83 76 54 83 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 523 430 1102 1722 837 1496 6079 5308 1817 743 530 606 131 440 900 5633 4061 2991 512 749 306 7321 166 1741 959 244 1453 5194 3783 756 3307 213 289 478 2409 6159 4126 1632 693 200 6346 5094 805 3959 2295 1406 3962 369 1072 265 1089 3330 763 3091 5041 799 1340 1619 5192 3087 5676 733 3885 4127 1641 4190 504 1124 119 1103 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 51 416 1116 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 1607 50 64 69 234 1036 2161 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 3696 3408 10245 10821 8002 5162 4684 6417 8297 6606 4934 10309 2402 2297 10775 4948 2585 6311 3477 9588 5624 7024 8097 4743 3077 8837 4366 5056 10835 5815 9395 4671 5981 7593 6304 6192 6650 6664 5192 8714 4358 4530 6466 8953 11949 7510 10176 10370 9721 4657 7966 2542 5503 6115 10101 3318 6539 7749 4748 4875 7492 8561 3454 7320 5570 6012 10666 7082 4455 4065 6973 5122 8107 4535 7994 7313 4463 6297 4636 6860 4558 2271 5496 7547 5551 7753 4669 4433 6550 5896 6653 6117 11082 6012 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 287 286 1043 857 890 444 581 512 401 509 419 791 135 112 781 329 175 398 216 680 584 631 615 450 240 814 336 417 890 592 829 288 443 652 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199 308 188 1698 604 101 559 384 172 211 165 1411 192 86 72 122 180 355 149 216 841 259 206 234 168 439 173 231 97 218 65 1049 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 435 160 168 72 80 77 79 50 63 72 100 392 155 339 210 64 265 447 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 174 159 115 232 78 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 67 70 122 61 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 97 78 98 60 59 68 61 78 84 91 56 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 69 148 227 61 66 67 96 79 130 154 77 53 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 66 59 281 147 311 66 136 110 92 70 67 257 56 140 74 176 132 97 98 69 228 63 245 139 261 114 206 92 129 90 150 248 164 164 151 242 116 176 190 230 125 108 83 94 266 68 81 81 107 136 118 127 92 82 110 233 133 79 101 72 158 228 78 71 182 76 128 74 117 83 66 107 141 95 87 205 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 838 1583 2311 2005 320 2462 202 2346 2663 2179 2478 2266 1222 272 1806 485 1736 2220 2153 1745 953 1640 1298 662 925 1620 551 1849 2718 994 2088 2326 698 1167 2308 961 1841 1736 946 1434 2288 1386 1010 1124 2602 2123 807 2705 405 2602 2185 1668 2114 2709 595 2112 762 2356 737 1240 191 417 1441 2340 551 1430 1619 2241 2110 2483 2424 131 1749 909 2510 2007 2139 1561 1962 1452 676 2205 1783 1019 2502 2368 2484 2225 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 60 61 69 86 116 69 66 96 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 182 112 102 422 161 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 205 108 129 319 72 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 58 503 272 683 275 170 200 97 102 505 55 330 82 119 66 282 304 170 144 400 92 550 261 598 105 140 413 109 237 139 229 95 505 264 344 265 489 287 247 254 394 285 185 89 215 497 97 151 115 261 227 238 212 63 140 117 205 629 240 67 107 176 120 331 103 429 151 130 308 98 180 87 62 99 247 59 186 124 173 203 146 146 497 142 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 1327 734 4325 3672 3775 1281 2488 2051 3247 1942 2060 4527 1348 1140 3869 1962 1029 2730 1301 3713 2339 2309 3400 1162 988 4074 1600 1371 4604 2358 4346 2005 2230 3635 1971 2771 2268 2773 1800 4123 2219 1513 2931 3489 4954 3359 3289 3763 4265 2030 2451 1127 1710 2189 4077 1645 2098 2954 2314 2069 2744 3051 1468 2235 1661 2029 4233 2564 1462 1745 2115 1913 3974 1752 3458 2848 1787 2586 1663 2515 1760 1005 2252 2630 1796 3037 1238 2206 2336 2456 2762 2069 4597 2540 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 373 202 166 758 235 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 553 190 3215 1214 2496 245 1885 465 1832 478 748 3175 940 624 1637 898 322 1512 523 1153 1611 977 1956 242 287 2536 900 349 3171 1150 3010 1092 777 2045 434 1077 897 1378 865 2613 1325 407 1910 1070 3089 1554 1127 1235 2483 1320 693 619 394 647 2778 619 634 1551 1338 1232 960 826 506 658 508 411 2071 863 331 511 614 530 1660 976 2372 1826 836 1668 975 855 802 730 1344 860 729 2045 226 1147 1042 1008 842 680 2801 1463 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 347 80 3839 548 3404 109 2238 188 1277 216 405 3354 730 481 703 501 188 1204 293 511 1311 434 1379 117 77 1749 711 136 2961 599 3641 935 357 1250 203 537 428 628 464 2101 814 211 1679 496 1618 752 495 467 1336 1054 331 378 183 352 1909 351 254 1017 735 835 428 306 283 322 213 147 1543 412 133 277 281 260 870 742 1817 1634 614 1161 709 425 406 571 885 508 368 2214 96 774 491 378 380 320 1696 1215 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 149 114 96 124 110 68 53 104 75 126 99 163 91 188 102 227 96 97 184 116 91 122 100 95 254 123 218 116 61 81 133 412 116 106 139 86 97 137 117 170 191 84 263 125 65 115 95 130 108 142 106 59 56 131 127 99 85 230 118 102 97 111 107 76 138 107 101 139 142 211 93 103 108 97 128 137 106 76 195 85 140 181 136 214 85 111 210 161 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 6670 6413 9930 11099 7673 5445 7974 5174 7053 5597 5046 7703 6286 7391 11899 5063 5289 6793 5564 11360 5684 7522 6860 6635 6434 6309 7264 6187 8650 5155 9052 5321 8926 6360 7124 8025 9042 4409 5661 8780 4427 5196 5468 10004 6183 11351 11332 10976 7510 5992 7629 6640 7705 8492 8607 7410 7018 6689 4977 5823 8907 8548 7526 9472 7307 6327 11485 9036 5829 5597 7058 6324 12144 6093 5702 8599 6712 5514 5458 6706 4396 7459 5287 7925 4817 8276 5806 6259 6932 3943 8825 7065 8195 6470 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 73 62 113 66 82 62 69 116 59 58 132 160 111 87 95 62 71 80 62 71 89 90 109 74 116 79 98 75 72 81 83 105 74 63 118 106 81 61 67 79 97 84 119 123 100 61 85 73 130 98 83 69 114 94 90 123 110 93 110 101 85 57 66 75 173 96 62 124 76 120 120 92 93 104 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 160 124 69 62 110 165 102 112 126 152 98 98 133 88 111 128 148 91 78 130 69 72 164 89 164 62 98 114 90 139 120 88 89 163 69 79 112 147 109 167 157 157 153 116 92 114 156 99 130 155 78 162 135 118 166 137 68 168 98 77 157 94 123 134 77 80 95 89 56 77 117 110 125 105 61 87 101 107 148 174 85 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 552 388 859 698 314 268 188 265 586 589 456 429 153 151 773 491 337 620 284 656 298 412 530 490 397 458 357 429 742 332 375 164 434 705 494 427 663 361 423 651 323 570 485 673 447 1016 539 517 668 292 512 319 476 252 560 167 633 581 446 367 444 549 157 327 426 195 346 475 233 830 369 292 959 392 484 541 171 590 277 367 404 174 239 403 492 622 325 516 544 419 563 591 637 426 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 213 161 620 770 1997 103 2322 361 186 209 196 457 419 300 115 564 73 78 193 171 94 376 279 462 323 481 182 111 553 195 148 188 285 223 123 967 143 145 396 252 319 114 292 256 929 458 181 58 317 231 828 586 277 671 122 264 82 531 982 502 6136 122 73 113 425 72 78 148 242 199 3387 189 133 125 138 177 225 141 459 296 807 108 100 347 126 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 18682 18134 82 71 61 59 72 64 95 109 88 61 61 71 59 14988 29246 94 67 55 20172 84 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 63 542 69 60 284 79 68 62 61 68 61 73 62 52 54 58 109 87 67 55 64 103 98 53 83 64 85 70 292 721 58 67 68 70 342 53 83 54 55 61 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 182 138 437 361 423 221 506 275 161 158 110 228 515 476 272 236 533 265 432 374 220 213 410 218 187 439 499 329 68 413 310 265 639 71 410 431 276 486 459 203 258 247 193 263 539 429 207 360 310 158 357 55 285 482 386 194 140 324 187 552 197 410 706 549 307 538 285 366 608 293 177 219 116 271 309 392 114 246 204 154 390 230 295 273 363 420 211 274 508 268 80 99 187 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 61 57 78 58 92 76 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 199 156 250 92 237 64 467 404 339 323 198 159 189 258 111 258 102 151 261 374 153 151 52 338 89 218 261 196 251 123 92 550 98 201 115 79 54 248 60 142 127 62 389 57 302 66 216 132 355 182 127 370 80 202 621 174 118 223 179 347 294 160 56 257 292 80 258 188 87 154 373 166 168 78 88 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 502 3004 1705 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 57 73 200 69 364 132 198 117 113 59 69 140 79 72 66 151 74 99 71 72 77 108 288 67 117 119 122 86 155 111 68 150 65 76 71 78 129 165 99 128 90 146 72 63 115 156 65 107 154 166 102 67 116 91 118 94 92 58 66 77 79 86 141 82 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 374 243 572 652 278 221 346 227 331 272 184 290 284 276 578 390 405 406 347 453 215 225 490 387 204 445 414 396 271 381 298 216 441 263 146 457 528 267 417 540 200 415 401 406 209 505 469 284 580 342 207 337 218 291 574 254 334 287 338 170 500 263 253 484 446 249 338 398 262 443 390 204 266 215 291 347 286 401 394 252 196 272 162 377 312 462 403 176 442 417 267 241 260 257 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 100 1521 2209 2332 3139 813 84 2802 3351 2673 2137 2266 3376 146 205 3094 987 1764 2036 300 182 1095 2274 1335 2780 401 303 507 2763 2935 175 83 385 571 277 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 77 78 62 73 59 101 97 95 93 61 73 167 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 534 86 73 119 505 257 385 363 174 320 427 165 459 124 304 109 233 65 156 341 118 235 1495 784 80 754 283 399 465 578 56 394 760 118 251 264 244 80 195 175 209 365 365 143 497 619 108 776 91 171 886 102 89 427 75 293 356 91 311 155 429 557 162 365 199 83 158 601 843 567 402 252 577 508 610 642 561 458 845 220 182 465 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 15503 6791 37110 31221 8552 8635 9082 7265 10985 5918 7010 9947 7981 7580 25939 31058 4827 19036 9494 20300 5179 9065 13866 5386 6565 9228 25731 8104 12859 8382 8968 6729 15152 10008 9478 8398 16316 3457 13742 36448 6676 10088 15270 21718 13914 17750 14999 11611 21397 19395 6724 8715 13161 22614 20773 9048 21884 11607 12952 6105 10592 9855 10529 12908 26633 10683 14307 8953 6170 13171 19150 7293 13758 6466 8643 26043 8503 11494 17155 6271 4424 7941 7658 20599 11201 18031 7852 7916 19377 14867 13179 6223 11158 5403 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 82 78 104 68 61 62 67 58 89 77 69 63 93 76 73 79 64 70 74 73 69 58 75 72 68 65 77 55 62 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 588 368 196 781 494 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 412 385 808 824 982 765 585 470 505 524 466 1560 370 361 831 488 393 520 413 760 488 515 630 400 394 649 389 390 744 538 742 497 478 528 589 698 523 515 387 825 497 395 552 763 760 847 892 935 673 509 793 393 630 658 782 581 504 717 530 537 666 730 500 562 463 607 896 701 504 449 655 434 796 933 653 569 551 571 400 508 361 387 493 689 306 671 401 481 470 509 639 883 1157 484 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 129 409 189 122 767 1014 436 547 626 241 148 171 104 147 387 580 260 139 236 68 107 107 748 89 1149 841 156 937 589 74 71 279 77 136 232 159 154 361 825 78 131 685 102 127 584 345 345 92 261 520 475 94 499 115 122 56 256 723 93 454 388 389 425 474 155 98 456 386 618 122 343 243 103 261 153 174 352 464 742 515 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 692 638 1274 1179 3194 533 805 1761 934 793 531 1000 576 607 1183 745 634 880 675 1095 599 676 911 677 485 1015 725 668 1027 833 998 566 925 795 491 976 950 692 743 1247 533 696 783 1015 984 1055 1023 899 1186 712 877 630 602 702 1161 650 804 878 733 553 945 823 634 1079 869 1895 3683 832 673 754 816 586 857 521 768 980 2633 849 669 693 590 605 570 911 653 1059 657 495 838 864 823 729 994 680 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 148 236 70 116 235 174 122 73 119 70 156 173 253 111 202 151 136 86 65 80 281 66 127 88 172 71 216 72 73 60 65 135 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 89 163 87 183 81 134 83 271 275 518 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 77 135 87 1262 80 864 108 119 64 78 73 51 95 125 84 63 70 92 108 70 122 123 99 78 93 88 105 60 59 70 64 75 68 1065 1296 87 69 78 84 82 163 65 53 664 66 59 104 85 57 88 65 85 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 53 75 109 177 169 109 181 165 107 68 69 74 60 289 53 179 160 69 72 78 76 98 71 187 131 252 73 67 120 65 86 52 78 88 90 94 132 60 68 167 231 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 349 670 1236 117 358 137 162 436 244 66 157 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 197 123 1355 2070 2404 1677 911 146 88 2549 175 3276 1885 1317 2142 1985 110 157 255 301 2989 142 866 2616 152 1800 341 245 1035 85 2226 132 118 1167 362 2944 401 526 328 449 2234 2093 244 783 164 808 435 209 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 87 81 120 105 1906 88 1190 86 107 82 90 122 108 74 149 91 87 99 97 99 68 62 61 112 58 71 96 75 60 60 992 1480 85 77 99 67 977 78 109 81 127 64 143 121 59 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 234 94 299 373 275 207 101 163 101 141 434 315 149 334 64 192 111 148 435 371 97 203 283 241 105 99 91 129 101 260 278 313 81 332 385 71 220 324 260 193 394 436 151 329 135 112 231 122 180 329 212 179 237 192 178 113 131 341 82 254 260 80 322 336 258 129 186 150 164 474 188 141 72 136 272 86 349 194 76 239 249 169 121 113 159 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 97 161 187 217 261 72 268 117 89 140 111 97 100 135 57 112 251 218 162 138 103 75 181 370 183 321 273 189 97 121 102 100 72 62 108 302 363 203 242 273 125 212 130 147 167 68 205 146 117 222 75 188 67 97 71 156 190 176 72 254 182 161 240 216 210 73 129 97 203 100 177 384 54 180 138 160 145 197 114 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 148652 87 106473 55 59 67 97 57 73 113 82 73 66 80 78 77 96 72 96 55242 111057 89 130 88335 64 121 68 55 91 52 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 555 345 542 471 1401 70 54 157 94 65 153 201 107 103 103 216 370 104 197 370 56 316 141 142 151 90 122 164 165 103 227 421 255 254 123 132 100 98 167 185 64 179 131 113 88 119 67 210 96 197 156 91 305 133 123 1687 168 133 250 171 77 326 157 198 325 120 175 87 144 679 823 183 266 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 227 102 67 60 71 79 159 279 73 148 70 53 102 63 93 86 81 105 65 70 96 57 59 71 116 85 55 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 94 3320 187 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 89 180 213 141 535 118 198 165 190 158 573 200 99 104 77 200 150 90 125 131 97 172 102 135 367 148 278 152 141 238 99 152 145 165 87 190 148 118 157 127 244 172 190 280 217 122 260 73 119 107 226 115 152 119 154 168 163 184 125 193 169 136 261 91 99 78 177 281 182 117 86 148 83 188 103 87 156 81 130 116 92 121 153 170 250 425 119 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 57 62 96 162 73 79 180 91 137 120 67 83 58 95 174 157 146 108 129 133 109 66 114 109 97 81 139 72 62 60 80 96 158 120 203 107 126 99 142 83 86 103 90 124 52 82 72 250 80 96 116 99 164 176 119 109 67 167 107 76 57 132 117 107 87 93 101 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 77 71 100 157 63 136 81 120 116 61 178 119 126 92 250 122 336 264 62 167 95 102 91 195 75 130 112 238 78 200 188 109 91 119 94 288 88 170 114 91 65 156 250 107 98 90 171 182 266 89 314 75 184 142 96 155 98 344 186 83 87 271 69 342 83 92 105 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 428 241 238 427 239 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 59 55 156 58 70 135 86 55 54 191 91 70 52 66 68 63 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 79 64 69 63 53 66 71 71 78 68 66 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 91 73 75 126 177 129 108 113 108 177 150 93 236 61 86 302 270 128 110 153 93 163 132 140 146 122 218 76 193 148 113 137 140 217 69 93 154 114 114 193 214 100 103 109 96 153 151 269 158 259 111 85 186 77 313 215 118 60 278 307 88 92 96 85 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 132 134 107 168 161 271 190 172 266 129 169 242 194 179 147 105 129 92 163 205 162 213 122 69 145 173 88 89 175 162 239 166 128 187 206 108 232 122 86 158 280 124 149 392 90 204 236 156 136 165 87 158 140 155 190 128 240 129 173 141 230 176 113 96 185 152 80 186 91 134 181 213 193 136 174 118 85 64 121 224 165 188 108 159 104 121 246 130 163 214 158 257 177 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 172 82 355 322 781 157 387 190 438 243 135 286 308 74 300 129 152 139 66 275 260 96 185 205 475 118 191 199 131 254 144 93 371 117 221 417 197 232 278 81 158 154 150 354 108 299 104 367 291 270 156 157 134 139 155 75 125 248 317 628 264 129 132 229 106 82 308 200 348 326 282 403 102 330 204 319 133 238 184 117 104 127 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 97 59 75 88 63 94 60 80 58 84 67 68 59 70 59 86 56 63 62 62 60 71 63 67 69 67 79 79 72 64 75 62 75 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 1750 256 112 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 66 62 80 63 55 75 62 56 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 165 217 180 199 355 240 214 233 284 203 215 332 186 164 160 122 107 114 174 136 189 253 120 139 191 146 131 116 294 183 364 278 138 290 267 93 78 252 109 158 213 119 186 211 341 141 151 284 147 142 276 135 244 205 198 151 159 248 134 258 117 220 158 139 82 255 321 81 258 115 95 270 251 223 169 204 190 118 80 234 186 164 250 146 180 154 225 163 146 223 222 262 248 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 22898 7093 27328 26496 281 1850 201 2007 6715 5138 244 910 1330 109 684 468 999 11302 5949 3547 2945 132 6637 750 414 10681 451 2428 1402 586 2759 5908 527 2033 8733 2102 940 148 475 554 1619 4623 267 4781 346 713 598 12343 149 5125 767 1991 1064 265 166 4955 394 8710 684 1218 234 326 2021 1318 197 1641 7424 221 197 1255 2072 204 4544 1671 6167 5961 4068 2511 626 3849 11040 174 17993 631 246 271 293 15073 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 69 106 78 55 265 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 7691 1547 16044 11767 2515 4998 1627 5205 4251 1948 3583 20515 10300 2705 14399 6525 18963 1581 1854 7994 7670 379 6419 8272 12053 3240 8477 5755 2733 13896 9038 2879 5170 7426 2364 6189 16752 219 12035 14498 7819 1809 7103 6817 3929 18099 13815 2606 3717 4925 7599 7551 6164 4399 4160 2427 6318 1514 11486 11931 1618 2603 8334 4407 4606 7885 3722 313 1163 5185 4888 1650 10541 5664 3514 986 1945 7249 4358 7242 5191 355 11338 9688 448 3271 2222 1689 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 298 215 233 365 178 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 104 58 94 55 78 74 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 14259 11847 26058 32010 18109 15873 10111 15339 20733 16941 12181 17996 7218 7363 30767 15856 10767 18422 12672 29437 12724 16371 21881 14268 10441 18237 14393 15148 21534 15497 19240 12364 18959 18405 16867 19422 18142 15356 14231 22901 10856 15390 16404 23508 22342 22900 26198 24612 24140 13565 21307 10321 15935 18592 21368 9195 15956 19010 13007 12400 20769 20771 9013 20894 16123 17923 25128 20570 12500 13789 17859 13739 21295 11447 16462 18960 12823 15570 12630 16064 12515 6961 14008 20030 14098 21240 13459 12237 18556 15619 18297 15064 19895 16753 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 87 260 199 162 135 196 163 372 215 265 177 81 254 169 120 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 66 196 2077 1877 274 107 143 97 80 65 61 88 65 95 105 81 71 163 77 99 61 86 284 100 113 122 89 152 116 130 96 134 82 59 129 93 94 135 72 85 66 77 59 405 735 82 64 57 176 92 91 556 153 118 60 65 84 87 79 82 100 58 113 108 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 539 375 727 482 13082 535 7425 884 577 272 486 1189 264 127 482 148 555 168 148 174 319 227 346 340 242 588 185 805 288 273 668 467 199 379 536 387 280 181 354 635 437 267 409 205 773 367 662 413 229 356 638 201 479 513 242 143 180 179 225 235 4118 8741 216 378 333 401 338 387 198 369 889 4675 330 211 411 222 206 303 260 207 407 107 220 403 231 302 223 553 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 204 155 496 534 469 728 687 368 460 784 370 174 459 220 430 209 304 778 436 115 125 277 342 1091 218 913 493 302 910 422 258 605 228 433 668 84 297 442 500 396 332 486 486 694 185 669 193 529 400 653 321 393 259 405 191 248 378 401 579 364 250 475 401 191 245 370 432 528 431 581 160 407 554 280 806 141 104 354 249 58 301 422 253 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 161 60 58 94 128 237 132 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 108 93 158 257 691 88 565 105 242 118 117 420 185 57 289 85 110 74 153 243 195 129 214 152 236 97 82 109 97 144 118 206 272 303 167 252 180 117 177 184 152 269 174 139 146 159 200 152 108 134 132 106 75 152 463 405 688 77 81 146 262 117 74 152 133 333 162 115 200 104 130 77 164 141 238 232 99 145 87 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 179 232 154 311 156 448 215 406 645 365 501 326 326 214 274 246 406 153 832 417 377 232 300 182 423 636 375 289 255 392 806 593 150 573 268 517 403 180 329 296 340 684 94 421 531 421 288 392 294 281 402 482 455 167 437 339 256 635 407 166 108 117 682 253 307 646 88 266 501 262 81 474 178 915 248 412 279 404 217 423 146 315 345 222 569 595 161 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 100 110 68 74 66 130 61 69 52 58 53 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 74 94 240 251 143 614 136 266 459 108 278 141 279 131 355 171 165 382 269 183 305 361 475 160 476 211 383 128 341 177 96 157 470 324 95 61 173 77 194 136 228 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 883 913 1133 1754 3625 593 1813 855 723 662 1302 913 285 667 131 216 799 443 386 270 76 518 230 282 1016 143 880 629 140 907 573 314 637 300 448 402 298 982 486 189 2015 663 250 681 68 808 347 351 657 1697 400 131 946 128 386 1526 3379 347 351 428 463 83 966 1004 940 1910 232 256 510 1061 394 367 363 396 462 150 1019 262 96 1316 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 285 59 1469 1790 907 1143 2230 176 1004 88 2403 3000 1505 1603 1620 289 90 257 1586 2232 1859 885 320 165 1414 1253 217 1076 1313 284 614 447 635 1823 90 1295 244 118 339 934 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 64 105 95 80 63 88 102 95 81 58 65 89 62 67 65 70 89 73 63 164 74 69 122 90 63 105 76 149 94 67 63 77 74 69 74 83 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 101 276 814 218 1252 350 267 1278 373 78 101 231 1447 78 1306 762 149 1327 89 57 222 71 89 138 193 69 1089 103 126 908 406 222 108 84 619 66 79 76 199 331 87 623 79 61 837 115 377 120 76 93 443 104 131 115 116 406 740 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 88 225 142 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 63 145 76 101 809 102 889 394 937 1546 1792 102 121 1338 121 334 247 66 157 155 725 786 185 956 997 255 991 318 181 71 175 96 102 167 807 976 132 231 1904 1416 248 903 174 940 286 114 1543 222 136 100 283 85 95 148 930 218 154 213 217 1251 366 105 375 114 882 98 115 228 204 55 229 160 1407 1875 273 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 79 90 87 70 104 88 81 72 63 84 70 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 201 79 145 11590 15527 11986 18355 1100 890 14201 3134 6681 755 141 399 6440 2959 18133 9320 4062 17791 1443 59 484 854 7498 7983 1620 1535 15964 14176 4889 1330 585 675 12275 1514 171 4511 1095 6692 2218 1770 12684 352 1263 292 1243 151 308 847 11847 19056 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 53 25175 9160 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 828 385 372 282 322 429 321 105 114 185 143 168 111 461 144 207 96 146 363 122 287 351 95 367 1473 138 117 254 67 204 199 118 299 185 542 141 156 639 559 129 106 84 422 1369 83 97 161 96 151 497 143 237 217 864 1021 175 120 229 309 131 867 104 1293 302 162 129 85 68 411 483 173 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 56 66 78 74 56 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 1461 2092 839 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 85 87 141 4557 6772 1352 2821 6354 472 191 675 205 443 295 107 141 54 163 150 3426 205 6676 6884 362 5967 179 173 156 256 207 195 194 375 431 2697 131 507 4363 3041 567 92 288 2054 82 91 113 286 4366 242 98 132 6661 625 733 370 329 2528 158 66 360 582 179 430 73 1681 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 86 69 67 72 77 109 72 58 55 59 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 52 71 58 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 63 68 944 126 875 86 103 106 106 52 68 85 88 65 110 96 70 176 93 88 85 64 144 154 81 117 67 93 55 92 122 71 227 108 82 108 62 86 73 74 82 89 116 66 94 125 82 676 1079 205 172 71 76 173 106 129 100 556 67 132 139 67 74 102 270 61 274 118 102 79 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 94 65 99 163 61 113 52 64 59 118 86 257 58 164 129 78 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 425 345 589 699 195 578 161 158 737 553 494 536 74 910 326 152 634 188 408 369 571 511 453 433 192 306 349 925 286 839 505 297 860 584 274 385 257 423 636 405 416 389 663 712 238 305 855 815 338 683 381 584 366 408 108 573 603 347 449 222 502 105 326 492 108 161 457 442 377 482 455 684 535 659 562 427 341 457 347 501 482 382 468 263 427 476 346 555 634 862 431 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 8272 3892 101 107 112 273 74 53 53 74 63 195 74 124 95 80 82 66 53 162 67 79 66 112 69 187 60 192 86 65 207 75 119 2396 6503 107 133 144 74 3047 101 271 75 76 66 100 79 89 134 216 132 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 65 59 60 54 73 58 74 60 104 59 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 7385 106 4843 215 132 162 185 265 185 82 149 167 141 170 98 158 100 146 168 208 233 120 112 65 65 205 4248 8217 154 124 5629 127 70 144 159 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 66 105 69 105 87 78 164 76 69 56 68 110 124 75 67 55 88 116 104 77 63 67 85 71 54 68 121 65 81 56 79 52 52 104 134 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 803 2271 1071 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 161 164 141 293 313 264 583 118 92 106 122 110 271 142 146 102 190 89 68 116 387 70 93 83 341 198 159 288 146 169 91 169 131 191 245 163 281 151 457 185 395 129 243 192 174 146 368 180 96 318 71 127 103 205 168 76 288 274 218 196 179 171 588 218 135 178 175 117 73 168 138 79 227 258 518 288 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 518 404 299 559 303 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 125 136 229 224 105 118 153 118 347 213 176 186 164 92 165 131 110 99 99 294 155 121 200 155 97 283 76 148 174 111 425 269 190 221 170 377 128 289 121 131 417 120 190 243 100 174 137 116 161 250 169 171 218 98 125 146 151 163 107 189 409 202 100 524 140 153 106 208 141 331 184 76 100 189 121 87 198 446 137 103 576 183 211 177 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 63 101 130 269 74 186 122 84 182 52 122 131 274 69 137 169 150 87 221 139 80 150 116 125 96 145 85 81 54 205 101 69 62 77 60 127 231 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 74 154 120 78 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 1310 905 80 82 114 70 61 73 77 74 53 78 68 1123 1284 58 89 631 116 77 58 80 66 86 74 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 87 129 105 236 95 83 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 142 64 186 170 30203 361 19075 134 88 73 92 95 67 97 72 55 67 119 448 277 124 63 71 106 86 88 266 58 52 65 93 65 72 91 74 17426 30092 369 56 99 136 17863 80 75 95 212 110 179 229 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 14521 13619 26243 30355 34789 21130 17216 28998 29030 19181 16079 29896 12650 12172 32535 16841 13218 20388 13374 29461 15605 19354 22973 14792 13491 20427 14623 15721 29975 17074 30065 19202 20247 24895 18668 22086 19897 18587 16262 24740 16374 15618 18139 26105 27047 25905 27647 35138 26824 13596 24982 11196 17774 20643 24506 15913 18487 27278 15897 13130 22058 25676 15556 23129 17630 30684 48050 19032 17043 16110 19746 14637 28953 18548 21769 22748 22746 16592 14373 21534 17181 12435 16297 21975 18319 22247 14185 18193 18677 17870 25100 21827 32018 19414 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 16651 7725 35075 26866 3489 6806 1998 5816 20604 8384 6333 63512 32827 11684 48458 12445 22552 5322 48730 50115 38706 4632 17225 37249 32058 17546 12090 11984 5063 20793 14578 46314 19881 44650 6193 46437 54228 1235 36499 44342 15282 39963 26410 58447 5991 57805 22090 16288 20275 21261 12790 48504 15397 4511 21652 50537 16151 7328 17138 39643 1101 5071 46548 5633 23711 47129 58917 2829 3437 20715 8538 2193 57342 38602 19746 6593 42379 52196 12063 50872 8334 2605 34379 25273 5564 4970 3676 5364 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 7818 25151 13917 15167 801 16612 769 14983 16745 16927 14618 18672 12177 470 11862 6310 12517 23979 22041 22265 16854 22851 5543 10123 6965 14851 5485 15071 15062 11096 15066 20251 1020 9911 25532 8077 12780 22848 11809 11335 15136 22014 1258 18721 15479 19501 9404 14679 795 21335 16723 9664 18574 15027 814 25877 4596 23785 8729 9598 214 683 18918 16962 827 7878 22679 24791 16827 15480 15443 401 23769 7755 16494 24246 25197 10411 20582 22574 3569 25736 9327 7580 26450 16017 14488 16944 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 23332 10238 15266 21414 16513 54 14145 10390 12087 10890 12959 23209 9606 15770 11210 9812 15923 12699 23681 20474 60 17302 22492 9172 21852 22914 15418 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 619 283 1119 519 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 475 277 454 520 3262 259 1110 784 764 839 475 762 351 149 398 118 382 182 542 554 543 455 248 253 266 1920 132 504 294 113 1165 1354 289 284 165 195 563 249 264 278 712 842 263 507 654 574 267 771 322 1242 323 258 684 719 336 522 146 540 93 234 390 2161 735 98 248 367 516 845 663 474 450 974 733 407 478 387 339 487 244 676 93 499 417 145 455 969 1340 418 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 230 179 207 931 161 390 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 228 192 635 351 1020 213 1195 1752 7993 5705 3231 4617 335 97 2022 187 307 312 72 74 70 368 176 1278 8049 125 493 276 239 1546 283 241 305 142 276 507 64 1486 1679 652 212 88 5095 3136 280 2543 169 7248 476 240 668 5850 250 94 119 248 163 455 1132 833 63 159 143 357 281 165 1926 791 417 497 89 214 6678 170 301 321 126 173 123 453 308 154 3859 4580 320 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 103 84 104 168 471 503 196 187 264 241 129 215 172 142 125 369 284 204 65 177 93 363 96 640 480 108 598 367 104 67 100 227 70 152 102 287 446 115 449 251 134 246 196 134 134 263 414 309 69 155 100 117 209 268 59 153 267 84 226 338 376 148 97 131 193 340 155 177 244 105 110 76 321 509 150 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 66 114 351 96 1178 125 946 1121 6014 4019 2661 3107 167 1282 173 166 267 850 5702 79 299 106 85 877 120 134 159 84 72 167 929 1152 360 124 3835 1925 136 1863 108 5139 301 70 338 3869 173 151 94 209 714 1352 90 95 176 61 1211 543 243 586 103 5001 124 157 249 97 76 208 108 100 2776 3205 171 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 77 116 8422 65 7159 124 93 130 78 68 83 97 84 86 206 90 84 168 232 61 79 66 108 80 55 89 104 77 65 186 59 88 86 75 5732 9976 103 62 203 115 72 4252 120 82 56 77 121 147 82 75 133 189 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 210 214 505 258 8031 711 6686 1246 6769 4932 1515 3957 171 93 1561 110 131 210 62 202 223 191 733 7119 64 1252 764 86 1026 263 236 100 101 142 247 154 1119 839 611 78 122 3184 2166 121 1611 261 5917 326 74 650 4033 273 56 178 518 2804 9414 630 304 235 227 400 1353 508 476 4385 98 4030 147 69 329 90 385 343 189 326 3180 3354 225 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 116 188 283 450 586 214 168 3791 3586 298 2421 105 194 101 126 116 84 81 173 1500 691 64 718 482 118 647 107 127 122 138 411 1620 1877 519 117 130 3833 2982 164 1147 180 425 100 356 3553 125 115 312 151 302 169 384 131 76 1686 640 513 261 140 193 93 63 191 288 145 142 144 156 2693 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 565 422 61 115 55 396 571 66 243 251 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 143 174 179 261 130 688 172 85 211 147 65 82 73 86 416 171 206 133 108 103 112 61 199 80 81 88 78 60 61 65 831 75 129 137 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 20233 20708 41692 46925 42652 30034 20589 35687 43693 34285 27528 46634 14946 13950 56346 27074 17793 33670 19172 46233 25026 31092 36091 23572 19456 32698 23297 26387 44919 25022 42321 26673 29376 37952 31732 33889 31520 29311 24525 40146 23101 24799 32659 45147 43780 38815 43907 55380 48417 20602 43227 16268 31868 33442 39415 19057 31238 45538 24654 22814 32309 39789 19267 34410 27019 38627 53726 33976 24421 24849 30410 25530 45970 28728 36532 35803 26838 27431 21338 37101 24907 13871 26841 34346 28788 36420 22068 26362 28605 27033 38268 35983 51968 30548 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 472 716 145 308 247 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 64 72 59 55 67 95 60 62 68 78 69 77 91 73 84 91 62 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 57 619 367 191 385 367 174 178 252 500 133 284 222 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 70 157 86 648 99 116 133 194 70 147 104 95 64 161 55 54 57 605 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 92 67 334 103 146 78 56 77 63 296 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 114 74 339 129 151 116 138 215 160 93 72 130 132 107 81 68 92 106 245 172 106 97 181 123 78 95 96 167 127 121 97 80 157 142 194 136 142 142 170 72 94 171 100 116 142 83 108 215 105 201 85 121 216 73 92 108 67 175 184 106 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 732 120 377 124 155 204 417 386 201 684 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 972 2761 2353 1583 503 5657 521 10266 10802 7713 6907 1852 2805 134 1425 1152 1807 3546 6643 1347 819 1501 814 1181 678 15853 736 9191 6158 1911 10674 8248 476 1051 2985 983 2581 1323 1390 1156 5496 4844 465 664 7539 2085 1577 8692 250 8769 4574 618 6707 6201 308 2909 521 4312 1188 2352 127 502 1309 4912 198 1008 4612 3517 3083 5305 4781 129 1639 871 9682 3562 3369 807 4590 1125 407 1858 1157 865 3240 5153 7988 4890 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 3694 1944.5100000000 99 3694 7 7 1944.2900000000 1944.6100000000 0.3200000000 327 3001 0.5263157894 12 19 1945.3500000000 245.8326661700 7 100 288.7142857142 False False 465 324 66 278 559 257 72 3695 1946.7000000000 99 3695 37 32 1945.3900000000 1947.7800000000 2.3900000000 327 3004 0.2692307692 5 26 1946.5800000000 712.9393702667 32 100 241.2187500000 False False 571 113 464 325 111 99 71 66 624 416 78 178 154 880 168 142 89 83 403 112 85 103 167 356 459 165 75 643 119 260 86 54 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 84 105 74 64 65 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 146 368 164 128 358 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 103 84 297 160 276 489 161 102 88 56 462 176 204 70 109 150 98 170 110 192 146 103 90 86 775 480 197 113 97 64 156 213 83 112 79 118 91 73 209 552 75 164 277 162 93 103 62 154 150 112 177 142 62 211 184 541 77 56 249 66 75 210 106 96 236 64 131 120 160 150 93 157 147 148 169 154 63 59 114 145 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 79 84 59 65 68 81 56 55 82 58 118 57 76 107 65 85 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 83 95 103 106 98 188 148 112 117 83 100 63 118 186 130 66 306 131 92 70 122 133 70 101 101 69 57 101 155 57 118 120 202 150 72 83 113 103 76 67 94 112 86 117 62 83 139 110 115 90 135 65 117 90 90 168 68 71 116 147 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 1188 2842 1136 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 119 214 229 209 181 487 125 164 76 95 319 394 229 260 160 244 81 273 151 65 425 238 161 246 187 319 139 136 62 249 155 181 358 245 222 84 230 154 145 160 64 133 100 242 364 204 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 820 917 814 1224 604 788 511 1088 794 684 624 679 422 59 589 382 322 626 2164 1369 980 294 371 822 145 1698 239 1268 677 331 1390 2114 88 246 260 414 1296 399 272 205 1057 2929 66 677 769 548 481 838 153 707 393 309 993 688 117 1240 192 917 319 797 442 595 782 292 95 439 1607 388 891 1007 1105 463 673 410 409 789 1424 376 557 1426 314 850 894 519 426 716 1223 776 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 70 139 60 66 67 256 77 130 73 132 69 52 58 257 57 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 263 288 335 667 220 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 109 133 415 309 523 216 177 290 162 233 117 395 67 337 120 58 132 92 341 246 188 135 190 127 314 91 194 408 248 363 105 219 305 211 136 216 275 128 344 67 137 285 314 305 232 297 312 343 185 233 102 173 254 290 108 161 167 197 194 164 234 160 237 197 319 408 261 208 106 214 166 208 72 322 170 149 282 113 267 218 88 128 253 128 121 139 68 196 269 245 183 359 147 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 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 9977 14879 20191 19497 10863 3757 10024 5663 6252 4062 5479 3976 3237 315 2834 899 2388 17395 4706 3609 2129 1201 7353 3364 1803 8886 934 7250 3232 1947 6074 3894 822 2242 18310 1888 5243 1190 1684 2684 5229 4638 1043 2966 5336 3819 1531 4839 426 5525 4104 2359 4018 4347 687 2474 2013 20240 1355 3310 3621 12474 2569 2845 564 2117 3283 3410 2736 5080 3790 10365 3217 1713 5280 19862 2529 2604 3234 3139 9712 1360 15109 2696 4438 4125 6285 19530 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 71 74 1563 744 140 124 119 103 103 57 92 86 69 177 80 183 60 66 73 93 53 69 123 111 158 135 78 105 62 122 1625 60 82 60 583 64 106 83 90 89 132 195 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 92 186 94 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 132 84 212 332 499 430 257 180 85 153 108 76 435 355 228 103 92 779 68 368 202 97 315 432 297 68 290 103 97 131 218 469 339 375 182 534 424 141 382 172 220 327 63 74 111 50 111 288 193 305 396 172 153 198 422 276 507 344 324 130 347 90 259 342 129 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 2038 1586 4051 6168 3175 5622 22142 18731 6631 2794 1848 2314 519 1597 3199 20076 15179 10834 1779 2834 1226 26163 595 6198 3446 980 5399 18541 14107 2775 12280 795 1169 1798 8935 21850 14714 5917 2662 891 23076 18195 2912 14533 8419 5265 14556 1273 3872 950 4040 62 12050 2780 11335 18048 3084 4927 5971 18191 11252 20438 2628 14207 14938 6214 15315 1857 4110 440 3885 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 75 63 309 99 153 85 52 63 80 100 106 67 74 93 89 122 84 53 301 152 74 223 57 79 118 68 185 286 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 76 130 141 243 61 228 206 185 66 77 53 490 133 54 81 299 60 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 69 78 89 116 98 64 91 90 73 82 50 63 59 79 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 98 327 683 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 15801 14890 42348 46052 33431 21979 19656 27468 35634 28900 21418 42607 9986 9869 46157 21744 11709 27585 15038 41401 23310 30191 36014 20538 13179 36312 19417 21869 45183 23821 39603 20227 26163 31476 27352 26465 28985 28643 22437 36373 18280 19616 26945 38588 49953 32480 43277 44653 41268 19759 34335 11422 23699 26403 41225 14820 28394 34124 19400 20870 32433 36956 14852 31682 24214 25793 44953 30583 19486 17474 29851 22492 35243 20140 33781 31807 19511 26112 20510 29420 20247 10179 23896 32670 24137 33701 20450 18871 27919 24536 29189 26547 45897 26201 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 60 108 78 57 116 72 73 64 60 111 104 54 66 93 67 127 72 96 63 97 63 73 70 80 65 62 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 102 50 71 69 79 54 55 77 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 328 133 392 300 109 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 676 487 979 1502 745 288 920 1295 1127 924 811 770 82 848 203 528 901 2378 1885 1367 147 475 496 482 1845 395 885 692 349 994 3007 274 759 649 730 672 250 455 547 1244 2025 335 1421 1013 693 367 1459 90 1081 659 618 167 1047 853 318 2215 380 929 133 422 517 1444 626 217 851 2602 315 760 1258 780 66 1988 630 1254 558 2153 966 578 1939 420 144 1037 466 216 792 961 968 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 85 125 131 74 77 142 84 116 162 70 54 84 469 86 72 110 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 98 101 83 80 70 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 276 15264 90 18767 17564 14592 20083 15398 4877 13357 2332 8432 12281 8276 5465 2077 6794 20384 2735 19680 16257 4806 20249 11237 8422 7584 5177 6830 10902 9732 13982 7456 19115 15280 4471 19083 13442 7656 9557 6841 19147 8327 1703 4824 4250 116 167 6683 13476 6828 9913 17032 11776 9309 10498 6992 16856 8654 9699 3408 8087 76 2637 19445 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 132 259 170 143 1794 688 663 117 308 266 62 283 165 229 84 69 285 441 71 98 81 1525 720 188 127 77 70 82 1302 95 71 166 85 101 810 92 89 82 87 148 73 105 63 1141 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 60 227 397 181 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 238 155 152 301 110 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 148 117 94 63 58 58 97 63 72 102 76 65 65 102 155 58 85 104 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 125 108 292 256 185 228 221 195 702 353 237 114 235 146 210 383 332 236 159 169 113 209 409 73 397 161 81 293 323 217 179 149 173 249 166 175 346 358 332 278 378 472 369 71 278 148 157 283 170 246 416 188 253 145 141 130 283 170 125 233 122 370 184 476 502 249 376 112 271 139 163 237 201 289 132 227 192 142 177 378 607 198 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 412 259 103 531 205 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 706 675 396 1066 466 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 103 63 65 53 63 86 56 112 87 73 61 54 54 74 75 54 77 56 55 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 63 91 258 98 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 972 669 434 1139 546 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 74 119 69 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 86 181 109 65 57 80 75 82 69 112 106 89 65 51 56 60 84 61 69 81 55 65 65 71 101 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 210 252 1492 761 1575 371 810 585 483 388 293 1413 189 107 891 271 151 382 158 845 727 520 491 338 218 1197 248 368 1492 750 1341 315 522 1082 448 613 486 802 230 1329 692 198 955 761 1359 676 794 859 1251 668 563 185 400 551 1374 295 504 339 684 675 623 705 257 573 434 539 1290 631 338 398 536 368 837 256 1146 417 329 911 262 595 257 100 316 664 253 440 301 279 496 724 531 438 1351 382 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 5641 10565 15780 13516 2038 16332 1256 15102 17835 17101 17151 15925 8738 1765 12661 3194 11627 15698 14843 11980 6331 11246 8811 4986 6680 13010 3716 14363 17133 6789 14562 11880 4701 8179 15288 6544 13370 11813 6220 10856 16726 10014 6611 7401 17735 15077 5979 17778 2819 17798 15427 11369 15439 17670 4049 16493 5338 17685 5184 8507 1344 2823 9598 16382 3725 9563 11069 17127 14645 17856 16333 944 11836 6083 17099 13366 11512 10310 13053 10290 4851 14927 11945 6822 16892 16589 16802 15926 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 79 93 77 75 86 85 83 73 81 84 65 70 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 125 73 79 302 56 140 112 65 324 176 154 283 72 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 97 113 65 87 68 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 66 67 68 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 65 62 71 62 57 58 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 554 401 305 1318 460 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 1229 60 807 126 141 102 57 117 76 55 63 237 137 84 114 65 70 81 66 68 120 111 53 65 72 784 2207 90 84 61 77 640 170 54 85 81 55 78 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 205 70 72 86 212 166 60 78 69 86 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 96 101 292 105 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 312 2579 1325 3266 83 1343 831 924 492 526 2635 276 204 1557 408 172 753 279 1308 1470 785 718 149 2101 462 267 2872 1277 2946 594 747 2098 655 1098 695 1244 472 2416 1199 244 1661 1341 2336 1334 1219 1444 2232 1253 781 328 542 957 2545 441 659 645 1258 1182 1050 952 331 675 467 1011 2807 1026 266 524 777 509 1593 511 2032 813 618 1655 482 838 407 247 611 1134 348 832 119 581 794 1162 732 633 2582 692 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 6043 3376 19894 17136 17680 5716 11625 9583 16379 9000 9779 20752 6073 5569 18114 9272 4652 12576 6034 17841 10530 11745 16221 5424 4880 18490 7406 6751 21550 10881 19484 9538 10332 16228 9595 13146 10595 12826 8323 19388 9764 6873 13204 16626 22991 15565 15679 17978 19306 9100 11261 5242 8045 10501 18718 7370 9684 14135 10238 9510 13115 14433 6845 10702 7951 9280 20088 11962 6769 7913 10166 9092 18701 8148 16171 13986 8275 11674 7941 12314 8124 4929 11255 12548 8814 14345 5674 10929 11258 11192 12889 9606 20579 12061 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 807 736 3252 1139 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 232 121 125 553 187 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 151 190 172 110 61 99 161 158 122 107 127 90 103 181 112 148 129 150 126 172 113 104 180 97 215 177 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 75 65 63 64 73 95 82 109 107 70 65 78 84 66 76 60 62 74 68 60 87 101 61 58 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 91 83 59 107 78 80 58 71 80 92 83 90 80 66 65 84 108 64 86 63 96 71 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 57 109 265 100 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 2577 745 14516 5930 11577 1121 8584 2048 9009 2137 3859 14186 4146 3020 7416 4129 1576 7024 2464 5580 7172 4618 8956 1195 1287 11708 4196 1679 14421 5030 13653 5051 3692 9461 1999 5169 4418 6328 3980 12554 5653 2107 8584 5345 13994 6914 5273 5797 11573 5963 3090 2585 1942 3357 12546 2878 2938 7695 5889 5618 4686 3825 2431 2956 2365 1891 9585 3874 1593 2290 2856 2750 7692 4705 11168 8737 4046 7443 4468 4252 3632 3517 6304 4402 3288 9984 1169 5597 4694 4585 3970 3092 13100 7134 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 106 73 573 138 90 304 93 97 215 73 132 66 161 161 97 271 64 245 115 196 978 79 102 140 304 119 63 144 104 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 1503 345 16947 2513 15111 425 10104 783 6183 877 2032 15208 3457 2230 3156 2316 790 5679 1347 2287 6029 1887 6495 495 512 7995 3214 728 13869 2580 16914 4478 1599 5810 889 2388 2140 2796 1966 9524 3543 973 7376 2332 7579 3491 2321 2057 6075 4531 1400 1808 848 1714 8889 1617 1151 4694 3326 3748 2035 1434 1280 1361 933 746 7084 1922 599 1209 1179 1200 4229 3528 8111 7924 2708 5241 3186 1974 1810 2816 3926 2204 1661 10418 519 3524 2393 1809 1682 1428 7651 5652 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 113 116 165 218 60 191 152 69 65 118 97 136 103 80 92 232 101 93 135 99 62 96 170 84 57 189 971 63 491 100 81 108 537 265 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 64 59 66 75 59 55 56 72 57 92 57 70 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 58 51 79 53 87 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 2165 2650 3019 3211 2306 2565 2419 1447 2698 2389 2003 3439 1946 2016 3655 2042 2162 2318 2100 3400 2359 2808 2842 1884 2061 2692 2159 1839 3222 2389 3169 2034 2255 2742 2745 2519 2447 2453 2141 2934 2304 2195 2505 3072 3555 2291 2953 3600 3129 2199 2601 1908 2404 2472 2980 2375 2377 3261 1961 2525 2812 2760 2065 2586 1915 1773 2025 2412 2908 1823 2271 2767 2447 2334 2738 2921 1538 1928 1915 2724 2227 2138 2640 2326 2140 3038 1734 2164 2489 2056 3190 2668 3477 2177 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 77 56 75 61 73 81 74 92 71 52 67 63 119 111 76 90 77 82 74 94 113 107 67 89 101 60 97 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 82 398 160 169 2531 625 222 1659 680 392 366 676 183 272 243 97 114 195 79 255 359 660 348 85 497 104 96 93 724 145 870 372 169 717 651 81 105 275 130 220 372 101 69 223 1075 204 316 1145 184 115 812 104 369 266 114 393 194 608 179 610 189 796 407 132 98 1565 3924 261 160 151 122 578 1375 425 500 370 2360 93 111 360 369 273 538 139 126 182 112 503 225 85 839 595 1040 468 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 511 469 765 627 235 144 676 77 600 698 258 671 127 135 788 635 616 824 608 787 174 653 534 589 409 728 480 524 586 653 745 205 799 720 58 784 819 575 550 735 446 637 614 913 498 946 747 769 559 467 677 263 110 259 693 135 776 482 608 429 950 828 296 637 679 209 247 636 492 471 516 548 701 384 734 717 597 89 355 492 417 456 499 571 614 551 514 670 661 461 760 299 673 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 68 60 66 74 66 65 67 85 67 69 63 76 60 92 97 72 59 71 68 66 69 59 70 59 64 58 69 62 57 70 58 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 338 264 508 441 253 161 180 163 365 336 272 347 108 119 477 211 220 377 157 392 210 555 380 306 186 337 198 256 439 197 294 113 311 423 241 241 392 232 218 431 144 276 257 407 350 436 313 289 427 181 257 146 289 144 413 117 311 371 161 246 296 320 107 295 247 194 168 247 155 238 210 211 454 220 309 329 109 301 192 242 217 109 161 151 255 391 217 224 281 244 363 397 420 277 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 106 111 154 124 20540 78 9970 226 102 202 126 76 132 51 74 59 71 65 182 64 141 56 62 190 97 112 62 98 60 109 145 56 188 143 66 136 219 176 124 106 177 85 118 92 82 130 5766 6032 86 75 64 111 91 180 8800 63 175 64 56 131 103 119 181 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 185 746 432 244 660 876 878 371 639 691 417 1193 734 745 262 235 105 255 266 398 546 788 198 224 607 416 163 262 873 483 1105 651 679 909 765 254 412 604 118 277 638 131 267 367 867 192 264 994 256 379 784 143 428 500 333 930 448 797 368 677 253 602 706 589 232 436 339 307 931 583 196 634 608 513 855 565 1107 270 105 928 473 703 496 271 406 212 324 384 244 202 807 971 1116 524 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 87 232767 418673 305924 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 55 61 52 77 62 53 62 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 60 68 96 84 90 71 70 99 55 126 54 128 112 93 100 68 116 87 177 121 75 63 108 97 78 65 151 64 73 56 82 62 88 102 68 127 141 65 95 86 58 78 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 88 1425 212 1787 112 196 496 291 81 57 120 328 274 86 129 97 381 259 453 77 286 240 340 67 143 249 300 100 74 93 52 242 1228 112 101 117 187 324 87 278 92 69 139 276 205 436 149 290 178 264 139 98 113 235 181 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 297 425 312 235 2229 1051 2030 1284 1585 1183 645 778 243 451 150 450 319 467 463 257 239 319 303 1510 174 1318 826 394 1134 944 73 363 531 327 229 79 319 651 294 633 98 270 635 408 477 1177 179 1570 723 473 591 867 77 584 160 177 164 297 1389 1176 398 923 81 521 465 140 464 427 666 976 493 289 1363 64 628 461 373 350 264 65 191 291 216 532 629 448 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 632 660 1296 1031 14681 1152 373 7202 2826 2601 1358 1469 394 86 2747 934 200 1296 383 1457 292 1030 1435 783 165 788 1126 842 3068 592 2474 888 1147 1722 1006 273 1248 832 1108 1348 170 865 1337 1403 1569 912 1165 1933 1446 766 1728 407 1894 1519 1613 442 1414 1775 405 934 654 564 289 671 1236 7259 18390 1253 1169 917 930 771 421 592 1298 2244 8424 930 856 1637 262 114 820 988 865 1013 591 374 767 1096 335 918 1242 852 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 1789 1586 4969 4239 4376 2288 5568 2939 1715 1538 947 2492 5266 5022 3054 2707 5960 2936 4544 4217 2565 2402 4356 2349 2141 4934 5461 3330 905 4612 3241 2647 6631 818 507 4579 4533 2750 5080 4916 2375 2633 2711 2090 2546 6030 4424 2397 3805 3246 1648 3713 549 3051 5409 4127 1754 1793 3403 1716 6112 1945 4439 8275 5436 3258 5832 3227 4041 6965 3126 1910 2374 1190 2745 3321 4257 1453 2835 2431 1593 4477 2360 3327 2914 3700 4700 1989 2978 5408 3150 944 1152 1902 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 69 190 472 241 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 92 76 63 86 104 66 86 62 92 83 68 72 92 67 91 60 68 85 52 99 91 54 68 54 65 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 239 219 56 283 1091 2338 117 61 403 116 1633 338 483 54 60 276 724 351 513 631 691 107 1039 166 1985 51 165 2792 56 1310 372 1621 133 533 68 163 320 174 146 655 380 82 109 993 442 69 1745 1861 138 513 1159 603 2092 70 76 455 845 403 152 1419 928 602 78 1069 400 332 469 111 285 209 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 7457 5294 10583 2961 10687 3163 18289 12557 865 876 1776 1885 14174 13745 1679 7182 5726 7200 10106 5966 10656 853 3797 6371 11213 14036 6481 6826 903 13368 1303 3657 9737 1537 2857 11973 8954 5123 4931 4439 22193 4062 7983 1723 832 5187 3579 1173 2050 9916 1419 6293 1627 6538 4049 16773 2442 652 12914 1928 8358 6420 15041 6795 5391 15053 3967 10114 2357 25242 7649 1271 4746 9617 7194 819 12827 11941 5723 2767 10281 11579 1917 12039 7156 3411 6239 15114 6454 6084 1144 2971 810 3565 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 68 595 339 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 666 590 376 1031 1635 2248 291 329 462 496 511 1108 1038 816 483 362 735 333 494 483 510 2467 1699 679 2266 754 897 268 444 150 478 392 52 1374 702 1280 410 67 685 393 939 303 785 234 623 64 836 581 315 480 732 448 467 1788 1093 120 651 1903 69 1006 955 526 142 266 708 433 204 528 422 429 1234 408 240 1240 63 1211 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 59 66 77 70 72 75 78 90 61 159 58 67 101 79 77 106 70 99 87 89 69 68 102 60 104 64 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 978 699 1720 1887 3527 613 1005 2569 825 772 597 859 898 794 1638 1178 1198 1149 1008 1363 605 692 1459 1144 581 1403 1247 1081 866 1070 868 643 1256 797 470 1332 1590 768 1236 1663 616 1153 1256 1148 912 1451 1361 745 1735 982 648 1037 619 873 1633 751 1016 826 1039 519 1505 718 768 1374 1295 2524 1345 1211 787 1235 1115 578 830 615 869 1041 1547 1203 1215 817 550 838 544 1086 918 1481 1109 588 1272 1249 838 691 799 773 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 83 84 1745 2505 2646 3550 923 80 72 3198 66 3869 3070 2342 2527 3804 127 51 246 3489 1101 67 2054 2256 345 204 1231 2631 151 59 1554 3202 460 345 550 3184 3350 190 523 612 270 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 193 178 224 273 158 129 234 97 143 161 131 192 195 170 250 279 199 201 181 273 136 170 265 185 146 219 153 189 107 202 179 175 187 137 138 209 275 140 178 308 157 180 200 207 87 271 285 203 233 189 190 188 77 149 316 204 193 103 133 162 198 171 172 282 189 162 209 218 154 157 188 125 280 143 164 193 116 175 154 160 216 143 170 210 151 268 149 123 196 229 252 149 147 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 275 291 414 499 358 366 317 308 401 328 340 362 287 288 475 283 292 341 294 470 279 443 372 271 261 352 234 283 434 325 445 334 363 400 390 425 335 273 245 439 266 286 300 439 509 478 469 489 415 227 453 287 369 324 338 304 353 474 250 327 417 404 351 386 331 356 400 372 324 316 357 360 460 271 336 359 360 273 240 375 286 284 349 338 259 441 257 303 315 322 415 318 391 347 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 52 61 56 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 1821 415 3835 3296 596 569 569 481 1051 754 429 868 542 547 2643 3554 628 2157 1157 2280 385 496 1431 656 467 997 2927 1016 1246 1038 1008 714 1732 1206 634 1134 1783 475 1635 3927 461 1188 1768 2489 1001 1945 1060 874 2185 2272 540 1066 1635 2682 2221 658 2560 698 1549 382 1310 562 695 1412 2968 640 930 1082 535 1613 2338 393 708 442 975 2813 517 1392 1985 793 257 544 514 2480 1320 1766 932 540 2234 1700 950 373 810 226 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 156 129 258 281 166 223 190 221 225 203 199 217 170 178 296 169 169 234 174 271 142 196 242 183 133 227 161 154 290 201 205 179 227 211 155 218 229 147 200 305 135 205 200 257 268 296 251 212 265 161 223 177 183 189 296 186 202 197 187 145 234 204 194 258 214 161 277 240 124 206 197 123 219 153 213 228 121 148 149 203 208 160 160 228 162 277 130 151 220 238 251 184 185 166 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 251 421 358 290 775 490 152 933 236 196 253 262 147 144 167 100 120 225 122 150 238 120 196 111 70 146 133 145 221 145 227 548 119 276 566 158 82 478 121 194 160 143 176 142 274 70 207 188 205 138 153 100 429 304 192 179 174 259 132 341 73 257 162 140 149 636 1205 158 388 116 150 388 195 322 184 133 898 141 93 335 396 162 385 120 174 114 185 163 225 129 307 303 298 314 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 144 224 244 78 81 92 131 85 72 81 68 83 194 101 142 91 97 153 81 67 180 117 159 151 136 127 135 79 60 148 71 57 128 211 112 181 197 167 235 125 79 180 156 235 91 83 116 85 90 194 85 267 96 112 83 169 97 158 152 61 69 113 104 148 127 63 68 66 90 111 128 125 84 55 71 69 112 99 201 115 72 139 149 98 86 69 72 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 669 193 301 743 1483 138 91 441 414 472 276 145 56 1051 1023 374 1059 315 360 408 106 294 629 78 215 751 724 179 328 88 460 413 510 303 714 261 1052 769 286 810 667 602 88 571 276 250 597 390 205 591 482 570 419 991 362 590 158 457 257 426 1464 581 1316 230 65 715 816 174 262 190 653 518 498 572 457 230 173 321 528 220 910 87 1269 886 161 239 246 301 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 99 92 231 156 336 411 174 100 75 126 144 544 90 84 160 101 105 121 99 169 123 133 149 100 100 156 81 74 155 117 202 595 135 115 121 161 103 102 84 183 114 65 131 170 136 189 182 284 134 97 248 83 160 172 196 181 115 156 100 116 157 163 130 153 213 134 229 182 259 105 207 107 187 328 165 147 116 128 85 144 95 63 141 199 164 67 139 141 123 102 337 324 143 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 174 148 245 279 106 223 107 168 128 137 162 169 297 152 170 183 164 267 139 172 223 153 165 212 137 147 211 159 211 160 249 198 162 137 242 139 184 170 215 259 252 297 174 269 152 197 144 138 154 250 200 202 140 153 124 248 204 174 277 171 102 221 180 134 193 138 232 102 183 200 124 137 113 151 178 146 186 192 101 219 140 141 213 155 196 154 182 193 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 284 62 76 81 94 98 57 94 93 119 74 501 136 77 87 56 59 68 64 66 67 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 236 733 836 80 625 229 88 189 92 152 327 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 690 5798 2133 1633 565 11351 259 2931 16781 6600 8722 9934 1258 184 3774 1100 264 2996 738 3148 5365 9020 3276 1354 3389 537 1077 1181 11654 1336 18620 12121 2365 15212 8561 446 1377 4217 885 2992 2813 1569 1738 5263 12685 958 1594 10398 2988 1438 8931 378 4683 4307 1669 5292 7761 1637 7508 984 7408 1481 1702 1792 3325 155 3377 10812 981 835 6607 5924 4908 6456 6997 544 1490 851 6701 4988 1231 9652 1106 3808 3709 774 3430 1244 955 5611 6893 11698 7630 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 45187 41861 81497 74596 229817 37995 51956 115966 63061 50976 37072 63454 38889 39180 76619 49700 42344 55720 43957 71748 39582 48667 59018 45687 34882 62634 48036 45588 65762 50771 67256 39618 58771 53203 36913 61241 61253 46036 45683 77985 35897 45629 52033 67351 66010 67827 67168 60384 74192 47411 56926 42012 42523 51295 73305 40175 53428 55077 48112 37569 59436 53713 41724 68084 53305 126122 270965 55414 45818 51044 56425 38835 58228 36594 52366 63195 170733 53872 44376 48157 39622 38921 40191 60090 44400 67743 44089 35921 55686 54204 55161 47796 64342 47206 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 426 53 230 71 75 70 71 223 389 65 210 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 660 935 430 966 510 650 404 1511 1524 2793 314 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 53 85 183 105 1398 103 945 103 152 55 83 123 66 80 55 82 51 70 69 67 125 162 66 108 70 81 130 118 142 77 144 116 86 62 104 116 77 109 132 83 61 53 63 71 109 61 61 76 102 1119 1383 116 88 96 87 95 193 83 90 761 78 81 110 109 98 143 76 80 108 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 50 167 192 199 106 394 132 85 182 117 137 121 93 53 116 169 74 198 169 141 271 84 158 111 72 110 136 121 108 91 105 357 88 74 261 61 138 161 101 127 438 140 68 69 75 106 181 119 103 229 70 239 205 127 179 98 124 98 98 122 108 115 54 604 298 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 112 161 306 223 346 538 187 719 711 515 719 580 182 381 95 269 135 357 332 222 89 104 178 207 1288 125 778 1183 167 672 2249 77 297 209 205 295 199 262 333 385 417 111 249 813 463 125 1082 68 517 281 342 334 566 179 139 189 177 199 115 267 231 307 82 218 809 172 354 357 432 160 305 190 620 98 264 255 227 311 91 132 187 138 116 537 882 202 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 368 61 68 2404 529 3700 4376 2716 1698 57 764 171 4256 870 5722 4062 2326 3916 3890 547 278 68 1371 628 5292 823 1801 57 4843 810 3325 673 52 388 1873 441 4072 261 454 2123 1837 5301 1990 985 695 831 75 4029 104 3484 442 50 4010 52 433 1466 924 373 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 773 851 916 983 57442 3553 70 33356 2914 3403 4396 2375 60 1158 1098 1004 1324 820 1106 1012 4088 1383 846 1106 973 601 803 4727 883 4100 3635 648 3993 3555 638 816 903 951 1330 973 1024 854 1430 4149 537 896 2424 1654 485 3697 463 3625 935 1270 1058 2287 756 2632 577 1531 1018 643 25297 41701 858 3529 479 820 4113 1076 2266 1224 1593 30244 1102 647 4374 974 94 4244 789 1458 1042 615 1663 659 1017 1683 2400 2937 1179 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 70 113 131 73 69 88 73 139 93 62 118 89 68 62 144 109 54 68 193 98 79 89 96 115 122 133 70 93 111 106 137 140 116 78 73 66 154 109 74 79 98 63 97 60 111 119 109 84 70 60 147 70 63 102 70 90 105 91 80 67 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 100 78 61 72 61 50 110 103 91 79 74 54 96 125 65 65 81 88 85 73 75 60 86 72 59 70 101 63 68 51 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 68 92 81 151 158 165 72 111 84 68 51 112 57 86 191 181 70 66 57 121 97 68 63 75 72 118 132 106 66 97 62 57 81 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 69 80 182 71 91 83 83 156 171 76 141 159 106 65 115 78 143 145 131 478 164 85 100 194 144 143 58 117 157 67 168 120 105 87 175 428 111 126 120 257 203 147 130 196 113 111 82 83 102 174 94 121 195 127 99 77 61 153 98 96 74 374 68 101 324 76 147 116 177 95 83 91 96 91 74 602 135 104 472 127 180 90 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 11632 23043 18627 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 118 66 131 110 178 754 920 636 214 1413 74 156 64 75 100 2644 204 1067 54 92 52 65 956 1076 289 76 91 76 108 78 181 78 434 81 335 66 152 189 72 292 949 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 726 2274 341 188 1446 14589 634 6972 2965 5733 4376 544 1178 460 412 1086 573 3713 4928 612 1386 2017 103 1188 2055 5191 1643 8702 18787 1130 7425 9347 121 285 2329 1196 434 2901 1812 1557 1432 6103 151 350 3233 527 2237 3432 396 4423 2126 209 838 3675 665 4341 120 2133 368 440 433 2017 1012 7881 1196 835 5300 4680 9592 2464 1323 721 2139 1942 4609 3274 6818 815 6189 536 1190 3071 293 1226 2329 3569 2288 1654 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 101 128 152 1490 73 124 761 78 87 165 89 93 80 63 260 53 147 67 94 94 83 67 106 77 81 113 86 68 96 111 96 125 97 88 109 124 110 139 58 80 75 116 120 149 79 68 98 116 109 110 535 1869 138 71 67 169 60 73 99 890 105 90 82 113 60 101 124 61 85 62 188 68 72 121 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 65 98 109 151 83 94 85 172 109 128 73 91 59 88 125 106 109 76 102 143 90 139 127 100 109 86 72 86 130 138 125 137 111 115 68 86 107 125 87 119 94 88 98 105 201 94 113 57 156 88 145 65 128 76 130 100 112 100 77 81 70 90 112 62 74 98 106 87 125 98 89 109 94 118 102 60 67 63 113 71 116 110 117 123 154 82 119 88 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 3073 389 512 555 3193 133 68 156 75 182 1031 137 452 576 205 623 115 65 190 112 102 896 97 692 144 61 73 275 65 163 72 1382 84 114 1433 180 63 100 685 76 160 89 94 147 1112 1880 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 112 156 66 674 1349 489 761 594 688 965 126 275 61 212 173 83 214 380 123 346 57 188 440 1288 210 940 1506 170 683 710 182 191 386 111 94 393 416 232 467 131 715 179 219 987 753 376 114 175 596 128 392 66 123 145 373 1084 234 715 125 329 491 216 1293 408 197 421 425 443 817 154 486 343 484 132 197 180 100 165 146 630 655 81 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 354 276 547 777 618 495 502 274 426 915 670 741 426 1149 236 645 1615 1289 323 660 520 663 568 838 368 815 615 363 1138 329 861 962 553 534 583 489 61 1272 395 812 639 482 382 830 1366 484 487 73 424 435 222 889 771 1398 445 93 861 579 267 842 521 1700 899 435 124 309 1161 377 1604 350 383 500 393 417 269 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 336 166 300 205 62 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 126 121 120 58 99 62 64 93 64 75 92 82 77 67 94 130 100 166 68 53 101 78 65 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 217 353 351 226 453 322 569 321 429 340 360 528 390 453 289 166 207 216 252 266 301 414 143 138 406 314 224 184 444 271 490 356 301 406 337 316 157 391 115 268 376 177 287 322 574 335 219 467 249 262 352 267 381 290 216 489 339 406 308 341 257 376 515 216 178 327 469 174 395 330 184 377 500 379 271 379 346 123 126 433 329 426 438 266 314 125 244 402 276 278 507 347 428 386 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 250 195 340 417 248 219 131 166 365 403 373 205 550 154 188 843 675 126 312 306 338 285 422 281 369 273 301 512 129 493 390 269 295 264 132 529 157 271 449 288 232 395 579 263 231 183 186 83 345 419 699 314 614 225 174 416 165 1022 546 216 66 80 695 130 671 147 170 223 254 186 144 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 559 778 526 407 205 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 654 1004 746 743 1054 1349 1435 976 1521 866 1079 1685 1255 1186 855 483 555 541 836 982 945 1453 558 524 1056 954 643 569 1219 945 1748 1207 816 1212 1249 723 421 1260 513 652 1032 612 710 920 2124 682 964 1431 753 976 1064 627 1009 834 834 1324 877 1227 724 1217 706 1118 1250 701 517 946 1102 539 1254 647 735 1169 1371 1238 834 1076 834 558 479 1026 1110 1159 1284 645 823 535 764 1237 706 873 1352 1092 1405 1214 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 1093 616 2482 2519 4527 923 2346 1326 3028 1663 793 2303 2372 635 2317 659 1046 896 418 2297 1845 178 740 1525 1576 3362 801 1343 1212 892 1979 915 832 2590 835 1685 2955 204 1470 1593 2126 502 1069 1304 1034 2667 704 2131 607 2581 2048 2169 1370 1079 928 866 1269 823 1107 1703 1858 3540 1863 965 922 1764 851 264 670 2080 1703 2149 2400 2134 2526 629 795 2480 1656 2460 806 268 1837 1333 148 861 797 840 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 570 759 846 801 1046 976 1007 771 1244 964 912 1245 872 868 887 598 444 684 671 826 741 1067 646 629 782 761 625 571 1319 731 1453 1022 683 1144 957 661 550 959 542 793 777 575 733 977 1463 667 842 1164 770 696 1064 538 1038 918 850 947 845 1050 655 931 653 951 968 583 524 706 1006 600 1002 624 722 1039 1001 934 855 1027 674 631 508 1072 813 809 1027 725 831 642 567 892 716 723 930 902 1062 925 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 2776 385 176 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 316 308 271 439 265 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 89 173 179 141 163 197 232 209 180 221 179 167 185 110 93 129 114 154 198 224 120 113 158 150 128 144 232 146 269 206 284 246 231 126 116 185 110 168 172 124 121 175 301 143 174 252 144 152 215 82 225 202 125 173 164 196 108 221 132 219 213 143 109 123 192 120 113 228 226 162 177 177 132 70 196 188 166 222 143 172 99 141 200 113 152 222 172 256 213 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 12309 1524 762 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 312 349 425 369 328 410 250 252 545 439 389 580 131 153 410 313 248 326 336 397 380 457 357 249 320 327 282 266 616 382 650 414 321 559 408 324 309 432 235 408 315 264 323 454 610 354 424 560 389 320 547 236 450 385 396 122 417 489 338 393 343 461 74 314 237 275 397 272 374 262 277 403 447 406 433 488 233 309 236 492 405 100 457 306 357 318 256 383 330 324 417 403 465 420 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 1393 2049 1901 1732 3853 2744 2238 3005 3320 2202 2300 3309 1878 1801 1794 1251 858 1311 1455 1582 2070 2817 1233 1267 1959 1431 1299 1206 3151 1549 4029 2795 1324 2924 2772 1202 1071 2432 1058 1506 1874 1143 1471 2046 3906 1175 1617 2964 1498 1570 2673 1080 2739 1998 1648 2028 1725 2527 1291 2645 1200 2378 2083 1139 1026 2497 3340 1215 2591 1134 1396 2690 2465 2513 1855 2339 1940 1290 1028 2574 2006 1813 2755 1547 1825 1235 1341 2365 1517 1428 2382 2118 2644 2334 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 2705 1042 3722 4400 612 409 387 865 903 629 519 502 407 529 392 696 1574 990 631 733 937 294 367 1182 441 475 311 494 844 891 90 719 1377 785 345 345 395 593 755 731 305 331 626 1551 809 508 704 439 653 784 211 1091 281 465 1455 199 539 267 908 1264 72 479 376 436 107 945 802 934 835 687 738 457 605 1600 2705 240 567 577 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 74 122 314 94 232 275 270 215 54 200 188 65 98 103 79 72 238 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 1284 287 2826 2120 533 898 283 929 788 345 686 3700 1820 481 2523 1168 3368 279 336 1401 1349 74 1153 1464 2106 552 1496 1067 475 2422 1600 524 978 1297 467 1108 2963 2073 2518 1389 346 1257 1187 707 3042 2458 477 658 876 1360 1308 1050 808 716 472 1152 279 2009 2088 361 514 1563 768 867 1405 644 81 214 930 904 312 1838 965 613 181 356 1270 769 1311 917 71 1968 1649 112 557 420 313 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 218 61 102 129 90 73 144 133 103 50 71 105 75 52 60 116 185 66 72 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 66 126 150 93 64 83 80 75 60 67 93 100 86 100 57 91 85 68 75 70 95 56 68 80 82 79 50 92 71 70 94 155 70 89 67 62 52 94 82 76 77 62 57 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 55 78 67 66 65 75 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 1034 798 1963 2352 1329 669 954 172 510 527 2245 1112 788 1237 847 2056 865 1180 1649 1031 737 1370 960 1044 1161 1277 1153 1423 1298 1108 950 1652 776 1053 1131 1673 1706 1698 1926 1835 853 718 1260 1619 691 1144 560 907 921 1462 1554 654 1552 1158 1357 1847 1427 962 1293 982 1510 1048 1371 925 1055 862 864 481 999 1416 926 1571 968 741 1389 1108 1336 1143 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 34892 2956 17640 67129 19841 27174 19485 34101 20513 38027 12781 2708 40744 31074 92 15491 14626 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 406 914 386 254 720 5319 554 4935 2706 9190 10299 310 1057 436 673 479 369 2269 175 396 927 257 133 607 976 8138 695 4339 7213 538 9051 541 282 483 716 1030 431 363 745 845 258 195 232 230 6930 346 774 14646 402 8864 1376 289 508 2089 664 274 309 406 259 543 249 738 571 9782 838 1017 281 266 7331 1718 263 494 1139 1093 11248 644 268 1208 1141 298 406 693 625 711 55 7896 7391 505 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 1264 2317 1947 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 149 179 60 82 54 144 68 92 100 115 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 3229 2604 3738 1950 97868 4165 51850 6288 1995 1802 2163 5128 1047 337 1150 336 3938 592 383 1409 591 1103 1823 2431 772 1343 443 4212 574 2308 1403 1693 491 700 4472 2133 919 645 1611 3054 1353 561 3153 1533 3616 881 4346 1917 1751 1907 4019 2324 3923 3158 609 527 618 711 998 2217 30121 71857 539 1793 2543 2022 554 2159 278 1832 4959 36299 1286 526 839 1141 387 833 1703 464 2733 1053 1235 2363 1239 633 1507 3455 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 197 191 622 620 700 1097 963 464 714 1061 443 186 638 295 571 288 448 1142 620 70 183 286 449 1806 325 1463 749 357 1535 665 284 850 281 507 880 452 522 781 615 339 671 746 1027 234 936 159 823 511 886 302 587 290 608 268 381 512 322 963 544 253 594 612 207 411 483 587 822 651 858 235 647 826 360 1366 143 135 442 248 68 497 625 289 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 121 114 102 87 69 61 54 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 81 63 102 91 68 67 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 92 254 117 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 192 53 96 63 57 99 114 62 89 89 65 75 80 60 62 117 66 84 63 98 133 66 63 62 52 100 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 2598 141 68 232 95 124 170 70 78 73 54 1444 3735 60 203 2967 61 159 279 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 59 896 150 547 560 211 241 542 71 51 77 147 83 50 72 332 170 152 64 523 107 59 79 75 69 72 61 113 66 326 66 378 443 70 68 198 75 75 120 75 413 834 198 81 595 79 418 70 292 57 74 328 536 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 62 65 89 92 84 129 55 63 90 53 70 97 62 148 58 61 90 77 88 52 84 69 80 74 76 62 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 83 71 77 80 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 973 968 1451 1812 5414 182 2666 279 476 441 1024 602 141 671 370 81 1560 202 197 116 1606 234 94 287 931 297 179 297 166 876 253 550 223 122 1951 304 399 308 191 618 88 1029 391 77 681 527 469 222 301 239 727 928 152 518 87 2185 5236 110 110 548 208 144 2211 731 256 354 2843 121 235 585 779 162 215 170 106 495 3504 1085 97 2961 682 993 1427 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 150 559 233 419 214 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 281 1065 275 392 1026 566 391 368 991 61 653 54 645 376 400 345 1254 404 74 594 950 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 180 860 1093 570 717 1439 110 626 1505 1946 946 1050 992 169 72 155 1035 1446 1090 597 185 75 852 855 115 650 882 193 346 308 419 1174 63 816 147 91 204 558 814 329 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 113 124 90 99 61 71 66 83 88 75 80 57 61 73 81 75 139 59 54 75 78 68 63 82 67 104 90 96 78 85 81 66 56 70 67 85 109 66 79 100 72 73 79 168 66 68 85 59 50 63 71 65 71 68 72 60 53 57 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 554 775 276 474 881 79 81 349 814 763 58 714 93 395 71 765 414 68 243 752 832 79 67 68 411 64 83 418 416 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 292 309 1219 282 512 10792 403 14787 4321 3004 16120 4722 863 141 1766 727 3190 717 182 1138 525 245 905 764 17587 953 17682 9876 1540 15665 888 135 1051 734 960 2571 869 862 1505 2388 340 220 448 13245 1530 1345 11106 112 5582 2501 1035 1056 8552 683 734 350 473 1206 567 404 144 1126 7630 527 908 726 765 9938 1679 4732 219 1217 917 5812 448 790 1176 1609 1483 73 1264 231 569 100 5073 8800 776 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 51 85 59 842 784 1438 50 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 256 1378 358 83 774 6924 587 7754 4983 8154 5979 2392 648 147 3257 411 1625 2404 225 526 1536 441 78 267 1686 6978 620 7907 9569 1304 9869 2850 92 381 1575 751 406 448 1105 2658 856 198 103 141 4843 1281 1427 8604 97 8715 2329 233 792 4204 243 1138 105 713 347 396 154 274 1347 9310 250 1218 1813 423 4529 3347 618 306 3112 1089 8468 808 942 1801 1902 415 119 916 280 222 75 5094 5275 1306 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 100 94 696 1297 332 405 980 355 174 255 1309 1325 899 86 1244 247 186 694 99 749 467 164 80 52 596 61 94 80 69 61 588 61 163 918 354 74 484 70 70 109 116 68 404 592 102 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 101 127 72 52 1842 2338 1083 3321 218 435 3584 2887 207 141 2250 409 1203 244 150 204 120 1122 306 518 3662 2063 700 3854 225 249 163 71 90 278 1303 1476 285 235 3335 2283 825 445 252 369 197 150 2942 251 120 105 715 214 169 649 93 1658 411 150 120 369 2646 166 278 371 186 119 338 133 92 137 140 421 75 74 155 2679 3989 118 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 7538 4744 72 65 79 53 61 87 7871 77 5084 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 62 103 104 634 446 101 148 94 99 181 118 61 119 63 68 71 74 77 188 81 78 78 117 111 87 113 181 76 90 139 107 140 65 100 119 185 65 78 106 121 65 85 100 369 124 116 92 81 239 64 103 68 87 86 67 89 95 124 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 3072 622 70 66 62 235 56 70 56 213 589 1870 130 126 861 77 216 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 67 79 95 117 62 104 87 82 67 53 137 77 68 62 63 191 98 56 63 98 70 100 60 66 91 94 136 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 4891 7045 3035 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 817 1301 1298 56 73824 102727 21225 46333 103270 7398 2640 167 9991 3732 7197 5207 56 1959 2394 871 2265 2484 58338 3344 113787 106304 6033 97712 3002 2303 2813 4345 4209 3791 3136 6008 6014 112 105 259 43623 2010 8264 75799 116 49009 10670 778 4552 32588 1179 947 358 782 1789 1785 4444 66355 649 4181 1440 2095 97806 10830 13167 6325 5775 40184 2271 1019 5548 10233 2183 6963 306 1126 27880 40811 3083 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 63 72 215 105 56 75 56 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 94 52 103 73 1661 74 88 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 91 190 1061 165 1182 433 423 1133 232 89 164 80 241 108 111 110 93 146 940 106 1016 958 223 1065 150 80 90 279 179 143 78 154 146 69 864 110 164 924 639 196 134 158 530 77 118 173 82 116 152 74 935 76 132 119 92 738 102 310 114 169 131 512 73 131 131 207 115 158 66 76 65 492 655 85 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 130 158 77 1609 3637 224 207 116 407 100 85 71 220 100 63 88 86 184 99 78 202 110 89 184 95 121 132 78 132 149 99 175 318 163 231 90 129 158 167 70 305 65 73 52 214 1050 7648 86 143 124 196 224 135 136 5326 88 129 345 174 113 209 84 62 168 180 382 181 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 94 104 85 118 87 90 167 53 103 70 79 88 63 77 126 140 70 62 77 107 69 161 52 102 86 62 53 107 71 92 82 90 72 65 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 61 56 58 1148 1669 790 52 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 67 55 79 61 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 94 84 69 91250 42416 189 237 211 535 61 68 67 73 164 92 78 84 122 61 78 761 71 132 69 203 140 112 135 107 111 59 164 65 127 151 130 174 133 373 76 344 68 204 94 139 101 337 101 77 226 71 26045 68200 80 74 172 116 63 259 270 160 142 33769 141 100 570 154 101 106 130 73 149 52 175 245 425 211 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 377 285 88 70 338 437 60 233 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 88 64 179 147 25589 433 16499 707 394 535 555 898 115 629 111 285 71 83 93 112 489 577 135 528 555 321 468 76 76 241 103 176 473 509 117 167 635 675 215 388 103 385 129 222 124 584 101 89 97 161 109 14447 27661 68 496 123 223 89 329 115 122 18520 142 521 222 93 75 90 132 96 80 445 520 77 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 106 63 60 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 1042 469 68 90 215 743 56 325 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 213 219 224 67 371 450 318 964 283 164 210 164 157 424 226 207 176 243 131 80 185 539 74 422 147 121 431 300 206 409 206 277 173 271 196 307 384 240 391 214 735 252 594 241 323 332 320 205 671 262 181 81 498 97 135 575 168 139 338 258 136 442 515 325 355 274 232 937 391 204 264 330 177 123 231 218 121 409 428 772 486 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 1201 1665 925 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 73 77 115 74 73 145 72 60 76 74 88 73 94 52 65 126 69 72 63 77 66 52 79 56 145 73 60 64 60 61 103 135 68 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 292 117 712 140 831 1801 454 601 1464 861 560 1025 94 470 136 142 154 720 394 1099 201 1865 496 232 1519 97 231 150 265 1091 97 504 684 1407 1085 668 316 1086 694 795 169 736 880 162 94 82 233 616 197 614 192 338 418 1393 658 353 265 646 77 296 570 100 122 328 494 934 1733 267 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 395 285 761 153 490 260 124 70 421 1003 891 605 95 378 401 154 85 282 415 104 141 289 102 97 116 194 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 59 66 62 134 76 76 63 95 70 77 72 106 76 84 128 93 58 143 99 88 86 81 62 139 131 118 60 167 72 161 79 153 73 87 116 105 328 124 139 78 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 58 2190 1274 144 158 147 223 78 77 54 72 150 62 64 124 62 169 77 154 114 122 101 132 174 72 83 115 78 131 206 83 182 113 70 100 57 217 94 167 70 1525 2140 157 107 68 172 200 75 83 1068 54 78 245 121 67 102 68 159 82 231 184 283 149 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 70 95 91 56 92 143 149 93 62 62 72 124 64 68 66 74 110 127 100 107 60 220 76 150 82 96 99 75 179 135 75 78 66 130 109 137 165 109 191 73 76 62 62 67 162 95 68 150 123 161 82 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 61 96 86 5155 82 3310 57 55 65 64 78 109 63 57 74 53 60 71 80 61 3195 4778 66 65 3119 99 62 70 71 84 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 1013 897 1941 2149 2587 1559 1237 2001 2112 1306 1149 2209 999 895 2288 1145 982 1393 924 2102 1171 1388 1625 1033 924 1465 1012 1068 2223 1227 2232 1355 1440 1844 1298 1596 1374 1358 1131 1790 1212 1039 1332 1832 1959 1937 1967 2567 1915 1014 1713 773 1236 1427 1792 1209 1249 2003 1146 896 1567 1904 1141 1613 1246 2206 3555 1308 1211 1189 1331 995 2161 1329 1594 1611 1616 1158 988 1462 1191 935 1134 1538 1251 1548 972 1315 1287 1236 1839 1557 2459 1397 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 2228 1102 4631 3538 898 1148 1036 1296 2901 1383 981 8383 4272 1545 6398 1675 3021 757 6112 6458 5039 656 2267 4838 4193 2768 1615 2094 1061 2713 2654 5921 2609 5885 851 6038 7101 199 4779 5782 2135 5183 3429 7582 967 7485 2878 2432 2653 3101 1745 6254 2091 766 2809 6310 2119 993 2237 5194 410 1086 6233 1002 3205 6155 7044 430 634 2806 1224 596 7348 5101 2807 953 5394 6950 1751 6671 1108 438 4416 3259 751 768 650 797 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 1061 3567 1891 2109 1637 2015 1735 2144 2303 1843 2107 2566 1589 71 1683 797 1708 3301 3144 3098 2361 2894 771 1328 1005 2026 760 2210 2020 1497 2438 2187 197 1411 3157 1129 1779 3105 1582 1532 2081 2953 220 2573 2315 2687 1339 2073 146 3057 2002 1325 2205 2173 152 3480 656 3252 1178 1323 498 1412 2590 2381 138 1111 3026 3172 2146 2150 2166 877 3194 1090 2020 3178 3116 1400 2616 2987 497 3757 1225 1020 3435 2009 2063 2079 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 58 168 106 120 140 115 619 118 71 79 74 243 55 67 67 75 56 124 140 83 61 107 166 76 152 246 124 160 65 70 244 118 61 224 136 226 79 220 148 244 177 65 212 97 66 78 157 55 67 121 103 73 138 115 125 162 130 101 167 102 638 93 70 153 186 71 93 92 96 99 199 227 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 52 437 191 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 82 64 1016 4805 2545 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 784 575 840 930 11266 414 3538 1509 1265 1615 860 1349 622 239 706 203 658 362 991 1001 919 799 420 460 408 3332 247 941 545 185 1990 2370 525 489 290 368 921 469 556 463 1343 1403 455 845 1142 994 410 1472 509 2149 573 466 1177 1433 607 875 273 969 129 461 1128 7171 1346 186 425 638 936 1560 1235 873 861 3304 1370 631 798 693 544 842 466 1193 200 898 735 272 795 1740 2218 751 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 4195 17082 6649 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 427 528 1535 593 695 1824 4914 22654 16035 9177 12486 713 286 5521 400 760 776 153 168 167 227 953 298 3426 22560 327 1584 752 565 4299 750 558 718 360 509 1019 191 4091 4615 1732 164 476 90 14643 8356 704 7282 410 20479 1108 464 1687 16296 645 228 262 705 392 1074 1861 348 138 444 377 946 398 453 5245 2115 1126 270 161 562 18532 428 170 717 1030 172 466 473 999 614 415 11014 13365 753 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 83 105 63 139 67 52 71 60 71 102 58 76 63 73 104 159 69 73 73 76 161 149 80 73 115 61 136 75 79 67 67 63 180 84 85 82 90 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 233 284 941 260 3656 657 2874 3661 17326 11652 7681 9413 422 120 3865 246 529 459 86 104 77 105 619 147 2440 16596 200 1342 651 365 3077 405 317 417 237 236 629 84 2798 3165 1092 151 223 11518 5756 438 5602 205 15046 836 208 1089 11536 419 140 141 414 256 644 2252 4326 101 406 199 534 292 254 3874 1722 780 1825 101 282 14254 237 84 402 730 122 220 239 601 376 251 8241 9631 451 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 194 135 95 127 168 194 60 64 69 93 76 219 399 177 244 101 111 62 462 108 61 113 284 249 107 93 72 123 61 319 112 106 177 117 94 117 141 131 104 131 129 117 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 127 86 108 1423 199 1278 669 80 118 215 120 68 166 55 87 78 66 52 260 349 293 323 329 71 162 77 73 249 115 55 159 74 153 240 138 120 104 123 138 1114 1579 135 199 84 174 125 240 220 703 77 72 88 103 177 94 139 256 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 953 3939 2032 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 462 510 1187 711 6082 1971 3487 3831 18002 12736 4093 10729 443 249 3968 253 374 485 163 192 156 473 597 591 2024 16577 152 3850 2333 289 3609 701 682 265 194 414 923 455 2727 2268 1909 217 437 81 9116 5628 404 4331 750 15294 858 274 1687 9915 782 182 113 554 196 1295 4883 6081 133 1435 846 688 285 989 3489 2045 1914 2493 212 260 10029 315 132 365 966 181 418 1051 873 545 905 7798 8736 601 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 77 191 403 406 548 829 383 571 280 1892 1115 421 456 466 68 184 311 200 188 182 295 200 578 584 140 516 155 206 340 85 612 860 254 678 319 240 360 833 395 1033 200 1039 925 76 662 295 392 390 681 293 960 721 224 298 208 563 335 528 157 894 537 350 461 264 350 287 280 336 1868 228 75 446 309 152 321 306 458 287 293 580 874 398 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 53 172 96 64 94 50 150 85 73 102 135 74 159 119 122 171 70 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 284 327 395 87 480 264 1501 339 124 119 71 90 119 190 467 304 111 96 93 199 169 148 68 172 955 100 387 393 293 181 198 221 143 94 421 190 95 193 199 65 159 86 121 91 80 104 89 1846 82 152 62 61 245 256 102 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 203 2290 1606 1143 363 2068 821 630 1924 1082 394 1407 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 1384 1467 3112 3348 2755 2237 1579 2296 2271 1500 990 3034 1131 1060 2559 1890 1314 1366 1356 3332 1582 2381 2771 1701 1246 2508 1606 1709 1733 1832 2865 1730 2182 2312 2146 2358 2315 2147 1757 2972 1647 1185 2197 2937 3251 2732 3364 2374 2578 1593 2380 912 1451 2343 3061 1413 2048 1774 1657 1757 2438 3027 1425 2424 1707 2496 2707 2561 1664 1617 2234 1928 3248 1457 2572 2517 1534 2123 1470 2225 1853 1002 1913 2501 1855 2593 1613 1509 2111 2042 2616 1291 1857 2236 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 69 72 155 70 89 77 84 130 65 75 96 92 67 102 135 80 65 75 98 50 86 112 98 71 168 69 84 121 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 111 133 7267 234 10217 484 208 180 445 167 284 172 91 931 360 495 419 433 538 77 81 89 749 773 353 219 331 162 58 479 626 2469 4553 296 528 2314 183 104 71 3920 58 74 235 66 57 80 62 1517 946 314 390 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 108 1959 423 732 787 420 321 600 968 313 1071 95 499 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 275 57 129 307 193 1353 272 92 93 82 95 133 63 91 170 259 280 138 81 78 171 118 177 156 70 102 459 104 208 267 175 270 243 223 118 57 113 366 97 87 100 72 67 74 249 187 117 100 91 65 1167 58 57 82 135 150 69 233 226 118 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 123 67 66 188 132 853 109 82 67 216 153 62 72 68 68 73 375 202 177 242 141 92 136 52 192 97 70 112 782 56 53 65 131 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 295 197 774 308 728 210 2184 636 478 477 1006 624 308 94 362 297 453 168 390 250 144 228 131 262 868 71 425 304 118 695 351 217 448 386 227 306 111 290 439 451 125 280 353 590 475 119 509 88 594 447 376 428 812 172 136 75 286 161 227 162 466 189 135 260 115 286 469 462 421 578 725 294 613 277 358 576 363 89 255 286 74 133 729 888 388 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 131 118 190 61 78 138 106 76 98 154 61 57 90 67 170 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 126 356 315 214 545 690 605 1737 1534 1198 1722 328 370 239 152 227 484 774 247 135 234 130 171 125 2505 123 1415 914 242 1861 1032 84 142 336 171 419 161 196 226 778 723 139 1481 353 241 1608 1355 688 91 896 1053 381 102 547 115 331 82 452 204 938 172 650 475 810 751 816 134 317 165 1681 440 565 163 707 179 273 156 152 432 887 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 523 406 131 410 194 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 90 90 110 61 156 71 76 75 115 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 513 62 104 114 105 403 150 134 76 126 129 88 81 81 75 219 72 133 139 136 212 127 73 249 114 263 160 83 111 131 203 327 140 153 204 90 92 307 88 72 133 102 130 115 397 123 258 92 183 214 96 67 163 148 103 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 84 177 109 1565 138 621 65 151 103 62 93 66 65 87 95 73 199 131 84 58 100 84 120 126 57 79 121 79 89 104 69 82 89 182 604 109 134 130 100 55 521 133 72 108 72 99 70 70 102 78 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 143 198 70 73 104 59 65 77 57 87 112 84 97 119 52 101 67 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 73 166 232 71 72 319 117 66 137 93 130 231 65 78 370 151 101 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 615 448 297 684 270 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 95 84 66 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 206 222 186 309 357 236 249 275 194 199 171 212 58 167 92 99 170 555 329 251 107 87 211 450 61 361 188 92 363 523 76 63 90 340 108 89 285 741 179 181 157 113 239 77 208 120 85 288 170 343 220 98 196 343 316 220 91 106 411 106 258 274 280 239 193 113 125 206 384 95 172 347 85 252 237 168 110 201 350 223 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 57 55 95 162 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 166 574 132 74 130 121 62 63 112 173 67 79 88 93 93 96 170 88 84 170 621 100 59 74 136 87 63 102 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 57 61 89 94 86 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 350 212 104 60 84 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 90 68 94 64 79 64 98 90 85 94 60 125 61 54 54 59 59 74 88 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 5648 8425 12150 11881 1937 778 1744 999 1126 824 1152 736 567 92 569 184 420 9815 759 685 430 251 3954 632 394 1785 202 1289 562 423 1350 812 186 498 10620 429 974 237 365 562 1008 935 240 649 1116 749 346 1086 93 1163 787 567 678 952 184 541 441 11933 289 691 665 1936 556 601 105 513 705 659 616 918 719 1859 706 370 1003 12345 560 620 622 642 5589 276 8937 526 787 871 1233 11629 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 156 167 78 92 704 74 80 67 74 59 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 146 168 212 237 14385 147 7723 429 409 367 548 328 104 214 154 150 134 156 117 110 60 73 148 544 231 66 455 278 76 128 167 157 100 172 170 252 146 64 128 304 335 103 328 61 370 77 126 232 463 72 103 224 58 115 1029 14988 126 63 171 107 222 347 110 196 5613 150 135 258 148 69 144 140 158 93 230 230 185 359 756 183 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 116 58 110 91 108 53 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 69 135 102 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 115 93 493 205 235 118 210 57 58 108 79 103 190 87 471 246 117 65 85 90 267 203 88 68 83 117 106 52 222 388 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 217 171 368 327 208 1029 1943 1684 5585 2970 433 3000 119 368 250 205 183 164 139 339 1341 2897 149 497 340 223 925 328 1231 155 1066 535 1462 2248 1184 275 232 4394 2900 215 2163 1693 575 1223 820 4122 215 167 312 144 596 163 222 1046 244 84 2902 1014 822 293 1031 1892 239 101 1057 515 363 189 245 283 4002 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 1253 984 2391 3854 2043 3529 14737 12617 4108 1688 1152 1367 307 1008 2032 13371 9996 7038 1124 1830 740 16906 386 3873 2100 640 3427 12384 9114 1754 7957 499 714 1085 5630 14554 9646 3662 1677 566 15191 11919 1803 9559 5316 3233 9470 836 2498 625 2623 7871 1852 7181 12298 1906 3201 3740 12127 7267 14061 1601 9258 9786 3807 9859 1177 2707 308 2443 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 168 111 156 688 875 730 2188 1071 166 975 77 253 83 119 81 83 83 497 1554 86 406 232 143 715 171 472 450 255 567 778 511 129 110 1769 1030 150 1082 761 252 508 274 1799 121 156 102 204 244 64 133 401 86 1164 401 340 130 404 852 103 65 410 169 93 65 87 110 1592 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 71 136 250 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 69 471 261 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 1383 2308 324 85 153 173 55 77 234 169 119 159 57 78 105 121 116 135 799 1520 97 127 72 3955 145 105 185 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 1202 1104 3306 3362 2608 1625 1518 2004 2692 2130 1633 3175 737 761 3534 1643 841 2065 1097 3059 1744 2181 2678 1559 976 2835 1412 1544 3440 1824 3057 1541 1964 2457 2058 2002 2220 2171 1702 2835 1375 1432 2030 2938 3955 2472 3251 3429 3247 1507 2542 854 1768 1980 3254 1086 2147 2532 1527 1554 2490 2871 1058 2345 1784 1867 3454 2232 1465 1259 2110 1658 2614 1503 2649 2435 1361 2060 1497 2216 1455 768 1696 2455 1805 2454 1437 1420 2100 1939 2215 1885 3664 1939 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 119 95 195 288 16058 145 4783 428 315 548 265 160 103 168 113 173 448 395 265 80 119 96 474 73 239 273 171 419 549 64 262 141 186 142 76 76 256 416 86 283 222 134 97 354 281 266 129 233 280 80 389 94 157 118 72 19536 292 167 69 141 459 64 305 322 209 624 343 153 403 125 375 173 129 363 76 168 62 276 382 217 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 85 83 90 87 92 60 62 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 4533 6163 5161 4285 6703 4845 1454 4021 649 2422 3558 2454 1667 611 2130 5705 851 6093 4785 1431 6233 3350 2460 2303 1525 2096 3170 2912 3932 2215 5761 4573 1300 5600 3939 2311 2740 1932 5270 2438 526 1472 1260 77 1972 4155 2024 2860 4834 3507 2816 3164 2063 5083 2474 2800 1074 2388 806 6294 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 9195 471 2572 827 484 290 1926 705 147 558 74 204 271 176 120 79 281 1065 106 927 524 149 865 313 203 196 182 279 427 244 343 173 1656 703 118 616 440 207 249 159 1525 213 131 79 159 3536 154 419 174 249 855 330 250 393 257 184 492 189 240 119 216 64 1078 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 93 173 291 260 204 2395 912 62 860 100 133 94 418 422 422 211 77 331 156 89 74 70 397 584 105 169 82 2100 956 59 269 186 93 102 100 1772 109 74 147 171 88 125 1065 103 133 96 125 199 89 116 95 1478 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 65 58 308 634 284 57 67 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 273 229 185 325 152 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 66 65 90 100 73 71 80 56 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 60 90 194 67 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 69 61 60 155 69 115 84 112 91 109 71 66 60 89 66 75 72 88 95 94 86 92 72 85 117 133 88 74 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 100 68 59 76 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 83 274 152 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 299 259 83 67 56 62 55 173 74 60 65 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 117 77 206 155 110 80 62 68 94 82 72 113 103 90 122 56 160 164 51 75 87 64 109 80 118 73 54 79 65 83 151 53 52 75 63 97 145 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 149 77 121 74 57 130 62 94 71 103 147 76 137 70 105 75 127 86 96 81 154 78 73 138 56 67 50 143 66 66 68 72 94 55 70 90 131 101 147 69 123 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 1005 1902 2728 2413 354 2798 239 2595 3085 3013 3127 2714 1517 330 2083 560 2080 2720 2651 2014 1148 1858 1423 833 1217 2151 696 1953 3203 1208 2424 2156 891 1417 2744 1153 2410 2030 1091 1828 2567 2362 1157 1276 3243 2560 1058 3101 538 2835 2571 2011 2679 3065 734 3245 948 3135 923 1442 259 548 1672 2682 704 1734 1958 2974 2591 3086 3020 163 1967 1109 3160 2217 1998 1798 2323 1648 859 2578 2093 1163 3016 2783 3026 2677 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 156 129 92 136 65 103 142 182 88 55 137 75 105 67 67 100 51 138 94 66 94 145 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 809 616 2716 1004 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 254 211 160 681 254 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 238 96 275 110 58 78 226 169 125 132 91 188 282 135 248 75 214 81 99 263 137 187 117 241 133 131 117 170 150 94 219 63 119 214 108 96 62 108 264 99 64 147 210 59 129 81 99 92 73 98 96 215 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 470 262 1553 1301 1357 425 914 735 1227 664 736 1622 489 398 1422 685 332 904 453 1321 848 843 1216 391 369 1438 543 471 1704 854 1481 648 766 1245 721 873 819 936 602 1500 791 493 1022 1257 1756 1177 1162 1371 1475 725 820 360 598 781 1437 548 663 1070 813 723 978 1114 515 807 597 707 1504 893 533 615 741 618 1402 538 1185 1029 587 926 644 937 610 365 833 930 685 1072 405 769 884 825 926 746 1548 891 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 1603 7190 2417 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 593 348 367 1404 469 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 175 1110 449 892 73 639 164 697 172 239 1124 296 202 549 271 129 551 183 413 542 362 686 82 86 964 300 131 1097 439 1053 432 282 741 168 362 311 485 297 977 461 137 659 397 1044 543 378 455 849 443 224 225 160 266 981 233 214 579 485 441 347 286 196 253 182 129 734 322 83 186 215 195 578 375 811 621 284 590 339 332 261 264 412 313 239 620 71 368 353 336 281 232 987 558 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 66 56 65 152 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 125 1332 176 1194 790 523 76 172 1165 267 165 254 164 56 450 110 119 504 150 497 564 258 64 1041 212 1266 312 130 430 66 186 159 248 171 717 258 620 183 581 274 145 157 474 335 119 127 63 90 687 123 79 385 250 291 154 235 99 117 99 509 133 84 99 103 330 291 547 556 188 378 265 141 152 209 276 175 120 752 261 179 117 133 97 620 433 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 449 458 374 601 129 373 172 630 87 91 486 90 728 73 126 65 295 366 304 109 132 107 71 264 86 408 133 276 464 244 405 580 196 82 101 171 117 103 407 439 106 65 181 152 400 640 396 90 64 150 115 540 90 143 475 401 72 203 62 417 93 141 591 148 81 79 95 61 376 76 80 92 77 138 353 118 470 77 141 583 789 551 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 66 101 106 62 75 78 66 91 76 62 160 75 79 60 138 176 54 70 70 121 65 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 9685 11298 11575 12365 8008 10750 10080 5801 11718 9479 8746 13229 8207 9950 14137 9490 9141 9656 9188 12602 10017 11213 11311 9007 10036 11599 9349 9122 13420 9738 11742 9924 9085 11403 10887 10621 10788 10799 9311 11053 9524 9242 10948 12866 14582 9920 12774 14867 12009 10181 12348 9400 11265 10356 12514 10286 9993 12888 8909 11133 10811 11531 9141 9735 8128 7115 6694 11363 13069 7859 9806 11876 10883 9661 10809 11556 6206 9453 8012 12381 8748 9528 11618 10241 9669 12154 7414 9703 10391 9842 11823 10671 13384 10292 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 68 79 92 62 81 70 60 63 91 104 82 82 74 90 104 86 62 92 57 70 56 78 134 57 99 72 100 106 54 105 138 72 103 74 57 68 69 104 70 77 89 66 54 62 94 82 86 71 63 61 94 70 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 60 68 77 61 62 52 61 65 59 79 59 54 55 63 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 167 127 99 1098 333 164 742 303 177 210 321 102 151 85 73 131 166 343 130 208 81 378 373 195 68 316 326 65 74 142 286 66 212 410 157 137 559 81 368 204 114 95 212 294 59 307 91 346 193 692 1714 75 138 293 538 231 225 151 1000 61 142 188 130 276 55 131 239 411 265 426 179 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 95 64 72 85 93 80 72 108 75 71 95 68 81 92 105 84 83 76 102 66 93 97 70 66 82 118 105 112 100 77 55 77 55 69 74 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 132 111 80 133 80 114 99 94 92 125 79 99 65 86 92 91 120 66 115 117 185 116 123 156 125 76 118 113 140 123 157 125 152 130 106 106 126 144 99 110 117 194 102 96 117 156 100 85 70 139 120 127 109 119 86 133 75 166 144 86 98 108 82 88 123 91 104 65 113 120 82 66 96 112 131 88 109 132 285 168 132 97 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 251 209 314 229 486 186 1017 181 172 169 231 97 272 207 245 166 171 207 174 186 280 128 190 174 171 81 260 171 78 214 181 153 122 171 275 118 176 311 185 373 138 232 303 219 290 225 294 220 201 51 165 191 278 202 274 71 224 197 163 217 122 207 924 83 191 127 170 246 252 182 193 306 955 194 204 252 140 89 168 171 183 266 158 162 288 203 246 181 247 202 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 95 59 80 110 71 66 74 94 74 62 86 52 63 163 80 69 55 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 110 121 29110 29519 87 55 142 80 76 109 102 112 98 181 69 76 73 124 248 118 92 77 233 103 145 167 56 123 136 125 123 128 76 76 81 110 100 105 97 62 66 53 167 96 21798 44470 118 94 111 118 127 31592 135 66 63 108 69 80 137 104 188 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 69 64 95 67 100 65 61 73 73 71 100 67 61 73 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 57 321 79 383 121 75 223 56 81 77 140 192 74 164 102 222 177 152 102 172 63 52 167 172 53 92 291 86 73 190 142 233 62 152 119 160 299 95 206 110 190 90 209 147 84 144 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 263 316 317 297 271 131 366 367 222 503 96 102 320 291 202 314 134 203 334 468 257 266 304 195 185 212 411 130 433 277 187 467 386 237 358 359 243 248 289 242 273 453 456 185 184 444 372 136 395 239 249 316 309 144 342 377 271 386 150 414 135 168 268 279 281 299 317 350 265 365 418 339 284 301 372 348 236 427 359 267 248 236 395 361 150 426 418 437 356 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 477 559 1132 1043 3286 484 227 1642 870 550 571 989 96 124 1051 557 428 780 201 573 291 721 845 541 301 472 455 412 896 243 806 379 426 667 588 466 898 422 538 1011 400 478 567 1185 1025 890 610 1096 1105 285 692 472 684 704 907 153 616 909 480 577 406 947 95 549 647 1707 4106 698 472 486 539 509 905 525 800 1012 1964 497 663 484 363 242 467 608 442 810 354 444 601 357 944 568 1043 578 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 326 291 837 755 746 454 969 519 303 264 173 439 953 863 516 466 1039 507 790 756 444 435 751 414 390 862 945 585 150 819 603 525 1185 153 775 833 520 915 884 333 443 503 375 458 1042 834 380 683 612 286 632 113 568 958 718 361 334 601 312 1123 343 765 1425 988 609 1063 555 675 1175 542 332 421 244 470 613 739 245 497 385 287 793 464 558 537 702 828 351 538 925 537 156 205 339 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 522 201 60 211 498 65 244 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 60 101 100 108 132 152 70 60 226 95 106 126 66 101 186 92 75 87 66 83 89 108 88 85 177 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 168 115 239 197 79 66 71 79 113 205 295 148 163 59 66 112 60 189 176 91 80 140 233 98 67 64 117 86 64 92 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 771 571 1107 237 1179 280 1921 1268 75 91 185 138 1486 1437 119 790 578 755 1058 590 1081 316 646 1060 1489 676 680 98 1345 68 362 976 109 305 1189 849 510 457 502 2340 387 822 208 77 499 292 101 248 982 155 625 104 619 432 1747 227 62 1316 173 863 628 1497 608 574 1504 388 1017 232 2632 793 103 464 958 739 73 1298 1156 558 277 1047 1221 228 1123 745 282 593 1622 639 678 86 294 89 318 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 133 135 120 63 162 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 71 69 650 184 921 261 608 151 292 80 89 455 91 112 194 98 100 162 56 152 374 106 190 153 74 324 68 134 433 267 546 243 146 276 172 143 175 163 65 450 297 89 435 158 289 176 143 121 370 315 103 104 152 152 437 156 155 129 365 118 84 134 208 140 99 370 190 250 110 155 99 231 90 253 132 151 305 86 135 70 123 84 170 63 148 92 119 90 244 304 122 375 156 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 180 112 254 249 1366 111 141 977 109 116 78 121 127 116 234 151 161 181 157 231 87 75 183 157 93 194 165 140 117 177 130 95 180 118 204 179 89 164 173 90 156 170 178 82 211 222 119 259 128 81 165 84 116 227 90 126 126 163 71 196 117 82 212 184 987 662 168 106 158 108 97 107 90 112 157 452 192 177 116 84 105 74 167 128 146 167 65 205 165 101 97 95 118 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 63 145 61 83 62 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 801 1207 1282 1636 461 1490 1833 1434 1070 1202 1752 81 148 1693 516 916 1007 155 128 615 1210 691 1418 202 190 275 1491 1535 106 79 265 349 130 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 58 60 67 63 62 68 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 62 56 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 80 85 480 173 146 180 76 144 151 225 111 222 124 149 230 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 8103 831 15722 12011 221 2751 105 3272 3418 1661 2394 9571 14792 2942 9339 5182 8749 1864 939 5276 3168 177 4508 12918 4674 4988 4812 4112 3180 7238 5193 2189 4895 7986 2297 7046 15864 62 5227 7839 10032 1056 8129 4132 1632 8424 9899 2726 4549 6898 10941 8996 10766 2248 7013 1793 5868 827 4814 13141 103 251 4922 2780 7039 9679 1487 109 1188 4667 11436 163 6377 8704 3856 1132 1244 10191 5958 6723 4527 202 9641 7644 1401 1051 1157 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 65 188 100 165 69 86 87 78 82 79 63 346 330 65 177 65 64 56 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 601 231 88 93 62 63 70 108 170 802 96 383 92 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 409 140 738 858 817 272 173 160 330 578 543 368 1086 1025 1104 963 1312 888 881 745 272 472 418 239 646 1144 319 1416 951 356 117 494 1048 111 1037 792 399 782 883 693 899 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 17775 17148 34665 34469 27909 25720 24334 18446 27152 20784 18834 31379 16004 15526 37031 19741 17966 22863 17448 32843 20824 21637 26183 17087 16551 26651 18979 16900 31978 22073 32022 18957 21731 28622 26098 28303 22206 23014 17781 33623 21652 17044 23949 31879 31087 33172 37832 33750 29810 21527 31649 17306 26377 28935 31019 24833 20218 24008 22890 21218 29094 29473 21411 24895 19938 24427 36340 30380 17719 18666 28227 18981 33337 18211 27617 25036 19787 23712 17435 20801 17645 16276 21306 30047 17663 25871 16028 20178 21289 22390 26767 20959 30859 22232 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 195 58 62 122 182 57 75 121 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 291 1930 775 605 142 3891 310 5636 2330 2975 3455 138 1344 444 122 1031 381 1155 1864 2990 1280 635 1222 208 431 398 4107 363 6353 4256 855 5134 3080 188 513 1640 268 1066 1090 641 735 1806 4243 326 598 3557 1127 605 3016 238 1664 1577 647 1805 2705 257 2447 353 2517 230 680 658 376 289 1165 3707 200 324 2313 1958 1858 2175 2369 706 326 2455 1828 160 3467 438 1455 1295 213 1264 494 216 1864 2413 3983 2652 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 5450 4876 10229 9365 26066 4276 6424 13629 7621 6124 4193 7710 4759 4756 9747 5924 5125 6827 5338 8886 4723 5667 7260 5548 4104 7913 5774 5465 8060 6233 7876 4467 7269 6117 4294 7767 7625 5453 5485 9834 4093 5646 6351 8253 7791 8383 8291 7128 9402 5880 6842 4997 4970 6114 9146 5215 6325 6788 5815 4134 7428 6515 5146 8527 6473 14776 30272 6733 5278 6091 6795 4474 6846 4217 6087 7742 21314 6426 5314 5556 4651 4751 4518 7658 4982 8374 5376 3940 6750 6453 6574 5642 7696 5532 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 284 284 259 116 607 116 68 396 63 129 65 257 204 210 457 87 79 170 102 509 340 148 215 110 100 118 341 121 199 128 759 129 188 313 422 100 321 207 480 73 82 241 131 250 696 76 155 282 305 470 117 113 361 106 99 761 139 526 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 145 180 91 176 106 147 91 307 295 585 59 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 428 851 2326 1082 6446 587 1052 3265 686 637 361 1601 620 553 1801 386 220 721 294 1094 995 782 356 717 896 493 893 556 1572 278 2503 989 1177 706 962 1235 1463 349 327 1165 499 324 1238 1460 559 1730 1151 1429 568 1080 1653 716 1222 1516 844 846 841 528 336 757 947 928 655 646 901 3955 6572 1514 1133 1255 1096 1190 2377 682 671 1023 3776 881 905 1584 239 550 515 1596 316 1101 338 365 1674 334 543 1033 625 1207 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 213 365 644 429 984 729 158 430 1508 1364 1076 1501 60 1041 376 106 703 190 445 349 653 584 390 130 216 383 387 2345 241 1749 702 326 1461 652 167 572 314 397 637 207 445 575 724 912 234 402 1531 814 327 2150 189 982 557 613 599 1242 153 516 216 345 337 379 253 688 437 890 183 399 495 332 713 692 855 645 607 404 1223 260 492 446 413 638 188 240 337 261 262 1111 1744 471 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 150 60 992 77 1606 1981 1219 681 161 79 1935 197 2627 1673 926 1777 1551 113 95 342 271 2150 162 785 1959 177 1335 214 59 170 740 81 1620 72 81 65 846 409 2151 440 387 299 360 1629 1757 164 932 161 568 346 163 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 204 137 126 11730 670 6826 558 605 844 430 242 127 142 167 112 173 232 797 224 108 198 78 179 875 109 802 646 97 820 715 127 92 143 170 208 188 168 146 236 816 157 419 247 97 698 66 675 191 106 197 454 95 513 310 173 93 5320 8714 149 712 82 153 801 199 427 230 321 5995 180 122 786 212 797 171 236 184 334 296 62 337 424 559 224 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 296 154 466 543 384 110 323 126 224 144 200 593 469 234 460 108 267 191 244 582 515 115 314 397 316 154 141 151 206 144 365 390 401 294 470 543 93 298 467 359 260 521 577 208 508 205 140 301 199 279 485 316 210 380 328 239 163 176 503 188 333 343 133 482 454 381 186 157 280 241 247 631 280 208 98 254 372 149 572 241 103 353 386 239 170 143 200 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 1147 1751 2383 2820 793 3096 716 3540 1695 1291 2064 1803 1107 1305 1333 491 1045 1514 3156 2588 2088 1246 1050 723 831 2517 418 4248 2148 667 4397 3291 2108 1233 1964 999 1414 915 780 1249 3620 4562 2592 3122 3435 1538 496 2489 1657 1920 2074 976 2575 1887 1608 2823 652 2681 797 1414 640 908 1975 2459 2144 950 3159 2312 1748 2804 2877 481 3072 877 1542 1066 2536 1120 2189 2772 1155 2118 1579 757 2059 1986 2420 1490 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 55 70 70 64 55 83 54 57 65 95 65 94 57 76 64 50 63 60 115 62 72 150 113 65 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 4652 8732 6935 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 188 55 62 63 66 76 71 69 129 65 109 87 111 81 96 103 80 74 80 59 103 66 65 69 69 52 56 69 86 59 70 62 85 67 73 84 59 109 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 174 109 145 159 132 82 88 127 79 119 76 118 91 286 95 63 86 66 80 54 80 71 73 68 61 54 102 104 76 212 255 59 108 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 102 354 61 272 2273 228 1090 481 749 673 97 211 83 184 75 595 728 103 194 328 200 347 811 252 1217 2724 156 1161 1475 398 193 68 471 301 246 221 955 483 97 346 579 61 714 330 162 615 90 695 332 58 92 412 179 1196 175 147 793 744 1462 424 228 214 302 301 757 498 1139 99 1005 96 184 484 172 325 559 387 270 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 581 301 52 63 67 58 189 760 76 297 50 55 71 74 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 86 103 59 487 74 67 139 128 100 511 178 81 106 59 64 61 61 87 257 145 127 77 117 77 89 67 62 158 103 87 167 117 130 83 62 92 113 65 130 109 58 140 242 129 262 209 81 75 166 86 55 59 75 68 74 238 153 386 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 575 590 1152 1343 1204 2530 1023 1470 1807 1436 2131 1344 717 622 982 331 410 1107 1654 1738 1405 284 614 1172 1007 2498 407 1904 2792 480 1410 1883 762 941 723 1533 944 549 924 936 1141 1484 1339 1176 2065 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0.2857142857 11 14 1395.3700000000 222.1449638830 5 100 245.2000000000 False False 301 261 174 357 133 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 103 97 166 106 125 95 75 65 61 214 126 105 59 106 135 105 80 84 85 63 99 51 135 82 198 172 70 121 139 88 66 67 108 61 117 149 58 74 198 145 109 60 57 89 96 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 1079 1256 1950 1796 592 1655 3098 2458 2120 1148 660 86 761 279 709 1017 4999 2377 1869 101 1091 343 798 4789 404 896 532 463 1581 2966 297 1712 1189 1319 638 121 746 869 1367 6537 245 2012 1530 971 451 2678 113 1831 711 1967 1172 1925 231 2010 341 1318 577 604 1041 515 205 1501 2486 259 994 692 1097 1602 894 2682 1301 2371 1015 981 1730 953 189 1402 367 224 1477 1410 1612 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 73 88 76 147 89 77 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 618 413 662 1023 56 1249 1016 828 502 822 1125 1062 74 1105 652 1479 530 715 2114 1761 431 921 786 1265 837 1453 816 1027 1037 935 70 1442 535 1320 1137 775 838 958 530 78 1458 669 905 1174 917 60 816 1171 1628 767 770 66 675 585 449 998 1106 1714 1019 137 1592 802 559 1183 615 2483 1423 755 277 380 1747 492 1856 492 629 691 742 825 503 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 130 157 103 139 160 244 238 147 245 136 163 273 177 212 160 82 93 86 146 196 153 240 121 74 154 179 108 79 172 164 275 177 127 193 225 218 69 220 70 100 181 107 116 144 384 93 208 259 135 154 178 112 162 134 154 233 127 219 113 199 125 223 215 112 59 161 133 80 220 112 121 188 205 214 122 186 140 68 71 135 197 219 233 110 159 99 137 231 116 150 207 197 254 180 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 253 155 545 539 962 202 584 304 688 357 224 552 554 156 543 162 245 223 99 543 432 162 337 352 747 206 312 263 234 470 238 199 603 191 358 691 345 375 509 126 278 298 274 655 164 505 154 545 476 469 339 274 241 213 291 200 297 424 465 829 420 215 233 404 188 71 150 539 379 509 519 486 547 145 185 574 400 561 225 145 452 299 248 201 188 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 127 82 312 580 134 88 162 117 179 199 116 177 120 140 343 164 103 328 73 164 169 293 123 77 130 278 123 229 192 149 136 297 127 219 279 86 442 331 52 87 191 270 181 251 141 134 367 390 136 92 100 287 149 221 111 93 120 78 90 132 146 646 87 110 59 98 288 385 106 136 109 137 207 64 175 191 183 77 145 113 258 62 195 190 95 417 136 180 129 124 140 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 1920 299 131 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 53 61 163 69 125 70 63 64 83 86 61 83 53 102 81 71 62 54 83 81 66 72 64 69 67 57 62 66 67 76 145 201 54 72 54 73 67 65 59 101 73 57 83 69 78 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 9878 1327 664 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 66 82 75 230 121 160 88 276 71 95 74 64 114 146 69 187 117 76 92 105 71 115 183 141 218 155 126 178 133 112 116 87 106 106 58 95 200 79 141 254 103 73 151 143 90 106 87 106 64 170 100 119 154 53 300 71 75 234 92 110 104 99 110 274 102 199 106 109 100 115 69 85 141 169 103 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 312 403 421 447 661 443 399 495 620 484 450 566 241 327 376 284 170 264 314 272 395 487 237 261 347 277 300 235 618 261 686 463 259 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235 181 156 207 517 139 79 71 219 343 271 129 232 132 194 203 192 68 121 89 270 219 127 143 120 1273 154 296 63 222 144 170 64 121 206 178 209 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 75323 15394 159236 116177 25218 49234 16430 52631 42701 19811 35239 213016 102535 27816 143471 67309 187121 15354 18205 78378 75835 4012 62676 81714 122002 31678 83244 56978 27235 140124 88460 28080 51298 73352 23408 63104 168071 2359 118776 146227 78469 17597 70588 67905 39636 185889 138345 25444 37682 49869 75031 74610 60924 43387 41242 23872 63534 15663 112891 116658 17086 26552 83790 43914 46601 79498 37616 3461 11691 51942 48406 16297 101742 56459 35505 9760 19438 72501 43477 73858 52250 3625 112297 96072 4165 32529 21962 16883 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 2720 2181 66 2163 3450 57 1559 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 54 137 64 129 90 76 103 62 82 130 175 71 98 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 144 159 206 187 101 94 436 335 112 187 64 79 76 111 137 142 216 167 624 114 131 129 108 213 117 183 114 183 104 206 200 94 154 157 113 464 98 442 152 160 139 130 129 156 288 125 149 67 152 230 162 225 80 174 175 169 176 399 149 107 262 111 154 84 208 186 79 209 123 147 232 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 63 71 69 136 80 69 56 63 58 58 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 62 143 160 103 72 51 155 125 73 74 53 115 81 73 76 79 123 98 117 105 123 132 121 113 70 66 63 98 101 103 85 71 79 94 50 103 86 56 65 71 71 107 82 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 3903 431 2083 7455 2208 3026 2059 3738 2410 4088 1550 470 4488 3203 1775 1727 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 78 111 84 633 592 326 1140 1273 73 121 76 61 321 120 77 141 993 84 536 881 1102 72 80 131 61 109 102 56 815 63 139 1823 63 1060 190 68 234 94 60 76 85 85 86 1179 117 127 909 212 67 135 144 1350 97 148 167 97 74 75 945 908 76 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 1514 1312 109 83 73 132 116 73 147 268 94 148 77 85 187 254 78 172 142 143 159 68 86 191 64 67 100 90 79 264 397 174 75 198 378 369 235 100 58 221 83 70 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 539 558 612 366 17770 738 9434 1191 226 142 338 785 165 102 153 59 574 74 83 118 160 232 351 399 160 151 127 815 148 338 361 324 165 747 382 198 131 284 486 300 85 502 164 576 227 733 271 342 454 631 399 644 505 132 52 105 88 110 371 5599 13510 98 297 385 314 62 367 61 386 872 6547 178 116 163 219 58 150 329 133 426 100 226 454 225 108 125 540 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 791 651 2022 2117 1937 2807 2583 1373 1779 3085 1496 588 1959 745 1712 819 1089 2866 1623 305 589 1132 1304 4205 874 3576 1803 1211 3561 1667 847 2368 885 1744 2658 285 1293 1761 1975 1579 1086 1880 1808 2756 836 2491 713 2105 1447 2542 1305 1587 971 1458 798 986 1399 1553 90 2038 1476 896 1864 1548 626 1000 1478 1718 75 2187 1663 2384 604 1491 2105 1114 3071 646 382 1684 993 302 1226 1749 985 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 73 75 72 63 78 60 70 142 118 84 139 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 189 53 80 74 121 83 73 50 131 70 82 57 72 73 71 87 120 72 81 92 168 68 80 57 73 99 71 73 132 86 64 77 79 89 62 153 213 100 77 73 52 68 62 304 185 67 109 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 352 229 534 844 2162 269 1671 287 672 407 446 1477 673 222 1013 214 322 314 423 825 707 87 367 743 508 737 223 173 173 380 319 479 364 682 194 922 1125 126 544 782 601 411 633 591 480 952 194 515 449 495 509 693 528 359 436 387 324 259 528 1547 1552 2445 322 228 498 862 512 169 255 481 453 1140 566 404 672 121 372 561 198 643 434 98 861 793 370 247 402 264 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 438 238 134 326 295 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 257 314 248 437 587 739 520 648 996 524 715 480 469 172 366 370 565 191 1197 596 580 331 442 238 613 847 490 454 325 600 1190 846 216 772 387 716 606 225 487 382 501 1089 147 582 762 609 405 590 413 380 605 688 628 262 620 499 378 914 572 395 517 136 1041 362 474 882 137 378 710 394 268 678 260 1358 328 550 414 584 329 566 206 379 505 284 808 891 242 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 184 201 571 239 67 101 136 86 597 194 182 89 53 222 332 287 248 106 89 59 123 133 154 731 89 59 185 386 167 210 162 104 110 115 263 154 144 232 88 230 69 102 190 106 88 165 95 121 104 261 299 97 71 228 322 150 122 445 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 58 163 152 125 98 89 66 90 107 93 79 221 105 135 181 74 224 93 65 74 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 6151 6390 8201 12881 3042 4630 1621 6947 5164 4533 9429 7462 1935 204 5577 1066 2064 5678 3146 2892 2027 462 3754 1757 2462 7113 1211 7099 4757 1295 7211 3732 597 2038 4445 2049 3304 504 3505 2395 7092 3546 327 1280 14348 5782 1934 4904 659 5370 2635 2448 5029 12256 412 2559 915 6932 1333 3113 1524 2909 2355 3293 398 2870 3136 1107 6967 6965 6799 1955 1774 1859 4029 7411 2684 2393 2635 2818 3397 1104 7384 1918 818 9919 11499 8211 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 93 60 76 75 133 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 190 329 291 229 173 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 97 489 522 298 366 730 307 767 936 496 544 508 73 66 476 660 561 285 75 423 402 70 325 458 67 188 149 183 565 384 63 113 292 379 165 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 83 112 62 106 85 117 76 73 56 97 110 100 107 83 73 102 86 89 85 79 70 86 79 84 87 66 78 103 85 124 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 104 132 75 114 167 72 90 106 136 69 145 83 119 151 96 70 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 59 82 207 122 187 85 103 92 56 65 81 107 84 260 124 161 96 75 141 90 140 102 243 104 198 65 125 74 69 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 63 235 1364 1689 1046 2577 651 481 2620 755 115 260 107 542 76 122 78 55 122 72 2924 145 3167 1629 211 2692 102 153 159 438 148 154 116 402 58 61 81 2134 435 176 1871 928 399 159 144 1405 146 81 81 76 168 114 785 1586 146 1195 102 174 169 1693 203 754 751 143 160 987 74 219 265 209 216 68 824 1460 120 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 459 752 138 145 273 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 101 310 117 98 1572 117 1702 1054 1824 3161 3440 143 238 2697 231 610 619 80 70 342 246 71 1328 1508 233 1904 2076 415 2158 583 297 98 368 186 113 284 1560 1928 211 85 406 3786 2762 433 1893 341 1869 535 76 180 2977 361 286 192 322 113 55 269 2109 373 299 456 421 2380 748 171 701 230 1835 226 237 422 434 105 419 77 81 231 2731 3494 318 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 83 124 192 121 116 198 84 78 82 236 193 128 236 140 54 162 61 207 100 175 115 146 150 84 75 101 88 204 69 68 80 145 100 141 206 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 121 86 196 7724 126 10416 8327 12198 736 625 9459 2087 4441 549 105 271 4255 2032 12148 6251 2711 12119 997 315 559 4964 5478 1066 1020 10850 9584 3356 58 899 397 485 8376 1053 125 2807 767 67 4644 1493 1185 8504 231 840 214 828 129 213 560 7863 13094 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 1678 400 1116 294 155 169 137 54 62 106 131 372 475 340 60 305 167 103 238 252 222 184 95 74 212 62 122 84 82 1917 76 252 158 101 111 163 110 1115 138 59 176 58 101 91 61 104 193 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 59 72 134 162 1035 121 54 140 243 75 97 170 135 117 72 74 183 67 168 114 72 96 145 86 95 74 161 73 192 54 83 144 123 84 66 75 186 88 114 88 1103 142 135 180 70 88 65 89 63 67 171 129 69 151 84 65 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 108 594 831 324 734 774 1051 825 340 298 421 343 403 182 999 392 460 97 212 345 848 336 746 850 271 950 3842 305 236 605 180 464 460 282 900 429 1291 287 396 1539 1379 307 221 212 953 3350 185 211 381 184 150 509 315 563 64 463 2152 2496 351 234 253 708 368 2116 162 3253 713 360 269 75 136 187 1140 1176 338 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 77 240 129 57 65 66 79 102 55 75 66 68 90 103 59 59 64 78 381 69 76 68 93 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 126 127 126 125 132 128 96 111 75 58 183 168 119 107 132 94 117 140 193 95 173 93 57 107 139 85 81 58 106 122 82 123 150 129 71 87 80 61 89 146 165 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 58 101 126 69 68 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 7804 11356 5138 61 63 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 89 160 161 10036 79 13307 2797 6418 14086 872 365 1334 469 936 682 277 318 297 333 8161 451 16568 15595 761 15327 341 269 376 571 462 482 338 771 862 6328 131 1065 10042 6817 1448 645 4398 155 210 88 223 234 58 82 595 9494 549 192 277 14263 1496 1639 775 733 5527 311 127 668 1399 243 895 157 3838 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 77 59 92 58 56 70 59 130 61 60 105 76 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 135 118 120 225 127 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 98 95 129 185 179 334 257 168 174 340 110 231 68 104 77 162 184 179 89 111 383 60 295 290 65 358 229 73 112 138 154 184 125 196 208 105 240 262 119 246 234 98 108 184 223 126 66 52 117 180 136 65 135 121 147 162 215 175 134 166 120 120 143 238 100 63 146 103 208 281 119 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 53 173 78 65 93 81 155 100 101 66 63 59 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 83 266 114 126 81 79 82 165 206 148 56 73 106 261 131 84 289 75 141 54 64 70 70 202 114 82 144 63 70 90 221 331 146 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 174 205 160 120 3824 285 50 3357 228 406 301 162 134 151 156 144 340 300 169 105 220 410 292 315 632 167 108 250 358 158 303 353 239 273 197 254 249 207 323 247 939 248 195 152 300 338 96 305 162 188 296 261 281 164 164 314 382 303 257 148 144 409 246 2827 4389 95 508 734 206 315 688 291 363 279 2423 199 252 620 258 122 252 158 280 241 404 1097 259 177 1106 437 276 234 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 200 103 153 408 319 175 762 114 108 420 142 92 128 341 101 334 173 98 281 186 132 129 70 169 179 91 249 69 697 134 371 97 192 252 199 98 640 83 84 428 339 81 190 142 65 251 473 147 236 277 99 153 673 308 87 137 309 113 87 266 441 693 378 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 2356 1933 3217 4020 747 2925 495 466 4119 2890 2606 2376 159 258 4864 1785 706 3746 906 2040 1733 3006 2910 2271 2238 1197 1888 1749 4752 865 4645 2984 1212 4250 2947 1370 1735 992 2220 3246 1982 2242 1811 3484 3939 926 1501 4345 4172 1303 3382 1750 2972 1793 1853 245 2804 3184 1421 2438 951 2662 191 1135 2574 533 680 2412 2192 1599 2746 2430 3512 3006 3228 3011 314 2175 2126 2095 1967 263 2827 2567 2065 2757 1555 2624 2876 1737 2937 3043 4373 2254 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 1022 1681 745 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 118 73 244 138 168 130 128 188 243 110 122 221 247 98 196 433 76 168 98 107 323 120 201 106 84 254 131 185 116 147 96 86 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 76 225 188 176 15431 76 7197 490 647 517 1257 240 173 204 137 146 422 173 222 152 303 139 95 184 875 87 247 105 91 587 342 276 378 229 308 162 349 110 292 374 211 496 275 854 234 866 210 480 327 314 209 887 299 171 90 504 82 144 4505 11681 153 132 413 254 137 576 688 290 258 5691 334 223 1416 316 226 293 300 156 111 309 173 111 416 597 1026 505 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 63 413 217 277 163 114 124 104 77 189 93 65 203 240 194 171 161 123 218 108 83 102 89 127 148 333 440 91 57 172 111 123 172 231 66 126 81 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 70 4539 2833 125 63 103 70 108 81 74 62 79 67 72 62 86 61 96 111 62 55 83 2604 4934 82 76 3295 55 70 75 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 122 79 115 387 221 115 210 367 238 120 204 70 232 199 98 63 95 129 263 495 394 255 242 64 63 175 140 107 289 467 454 238 203 62 153 131 171 369 187 93 180 151 67 149 197 86 309 403 201 135 117 247 165 174 65 72 95 113 369 590 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 567 258 120 339 209 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 199 657 695 566 1319 680 932 1545 1548 1211 2470 905 525 537 586 116 547 1174 745 656 491 698 307 347 577 1913 269 1083 806 460 1768 835 622 1112 599 874 595 748 517 864 1163 836 1029 565 2071 769 312 1607 678 1172 945 920 738 1879 745 474 226 1388 364 460 853 1219 373 790 888 824 546 1268 1487 1052 960 625 770 721 2513 1078 58 640 779 877 536 356 773 648 343 1149 1529 2262 1317 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 225 252 465 362 259 375 257 215 841 374 353 406 315 174 324 333 272 184 145 581 267 181 392 259 171 355 304 310 301 251 460 596 431 378 345 627 273 632 271 235 897 213 282 417 188 270 240 192 405 509 84 287 320 453 152 246 352 111 262 292 67 164 293 698 338 136 896 258 269 163 367 242 645 291 185 182 360 216 160 368 807 355 196 1022 332 386 341 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 105 58 120 77 81 62 54 69 66 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 55 114 103 224 329 103 189 73 192 100 84 69 66 57 130 78 50 136 62 555 291 98 102 105 173 81 119 68 99 68 87 106 69 163 84 75 145 92 76 92 55 102 96 154 103 126 150 79 204 248 206 121 81 61 65 67 161 106 89 55 82 155 137 52 192 108 70 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 137 132 132 192 81 74 188 64 266 206 305 93 210 374 175 100 110 417 121 296 128 93 282 91 125 91 182 107 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 72 207 136 177 8293 58 4154 446 513 404 724 238 161 196 139 125 326 138 212 137 265 102 81 128 617 72 197 122 86 424 334 269 284 156 286 167 311 128 276 361 198 420 183 530 253 637 232 357 227 228 190 692 284 139 100 463 80 129 5350 7485 121 69 357 281 153 491 569 265 216 4094 227 240 805 323 214 206 151 171 104 302 202 73 425 450 804 414 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 247 76 221 56 62 405 232 74 70 502 65 95 89 52 82 81 217 67 111 163 66 85 60 67 62 59 69 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 441 347 844 735 30288 533 19602 319 282 226 220 155 677 220 247 262 241 472 155 390 320 121 382 180 290 438 213 914 736 142 307 177 167 356 334 338 296 108 162 210 403 241 224 252 532 158 165 245 83 311 677 303 153 107 345 152 110 484 148 205 18032 29392 261 893 250 301 134 144 267 111 333 18545 386 666 417 406 483 558 311 543 111 955 169 117 124 178 516 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 2883 63 750 66 77 70 4668 2222 85 83 1715 130 223 70 55 72 112 1898 119 61 797 82 69 120 82 79 64 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 5852 2883 11517 9397 2208 2319 1620 2317 6737 3149 2326 18358 10660 4209 14956 4671 7974 2132 13710 15118 12250 2085 6376 11984 10740 5445 4699 3712 1719 7250 4713 12638 6970 13765 2501 14604 16823 891 11580 13775 4931 12341 9224 17202 2134 17588 7383 5285 6961 6717 4459 15203 5094 1971 7507 14677 5834 2878 6393 12736 983 2800 13982 1938 8113 14395 15586 1512 1465 7005 3162 1528 16899 11832 6141 2547 12664 16025 4158 15847 3431 1320 11469 8667 2563 2017 1671 2189 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 10752 33592 19173 21110 784 20364 801 19364 22275 22316 18623 25908 16654 697 16565 8810 17026 32132 29763 30131 23273 30829 7920 13991 9502 19546 7646 18863 20065 15418 18861 27158 1415 13631 32419 11145 17914 31275 16242 15753 19880 29529 1803 25800 19325 26842 13208 19931 1145 28683 23767 13603 24507 19175 1122 34982 6396 29274 11984 13347 358 706 26646 22134 1198 11075 30319 32755 22253 20835 20062 483 32706 10808 23987 32428 35825 14334 29638 30432 5060 35316 12998 10753 35858 21218 18708 22497 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 31466 651 655 18901 20360 64 60 28620 22047 70 84 18275 22072 15592 19732 90 72 28602 64 74 14959 21878 78 20896 74 12038 20818 18033 71 32598 23234 445 368 54 23325 30618 14010 204 29387 33362 24593 75 65 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 58 111 502 83 279 61 345 74 85 74 149 66 78 80 69 68 149 98 78 157 169 88 110 60 113 221 101 67 69 52 130 697 68 71 77 70 281 91 76 348 98 133 94 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 7514 3162 79 51 59 1125 5362 70 2754 64 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 1224 910 1313 1430 14252 627 4879 2204 1971 2371 1376 2009 1036 390 1169 293 1020 470 1569 1486 1398 1220 683 650 616 5052 357 1356 791 285 2892 3593 835 823 470 514 1365 701 815 671 1887 2201 667 1322 1852 1541 641 2167 814 3307 886 724 1783 2089 945 1424 397 1422 203 621 1581 9102 1968 259 708 982 1462 2208 1818 1397 1177 4274 1993 999 1225 1052 836 1255 695 1810 345 1343 1085 387 1302 2714 3639 1096 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 80 89 94 69 60 58 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 285 207 257 1578 432 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 675 812 2226 974 4639 1029 5111 6904 31947 22385 12875 17904 1153 354 7866 571 1194 1124 223 287 266 304 1412 509 4808 32355 441 2144 1037 795 6081 1013 817 1129 360 799 1591 190 5718 6502 2580 224 724 210 20702 11922 1013 10247 578 28330 1579 757 2494 23131 984 281 386 949 607 1583 4211 5374 214 443 550 1376 532 616 7634 3003 1623 3157 333 803 25911 581 207 1074 1388 374 657 641 1547 972 607 15798 18940 1108 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 83 112 80 205 429 406 90 108 229 188 144 58 133 75 154 123 410 322 231 190 96 194 101 626 483 101 528 363 145 85 109 260 73 90 279 516 65 168 302 234 122 197 114 120 172 202 259 280 139 87 108 229 276 73 156 285 68 190 262 405 199 130 89 135 66 369 162 183 263 66 118 107 109 220 360 162 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 357 590 1655 509 5265 700 4030 5279 26922 18593 12273 14776 685 263 5961 374 814 826 147 113 193 1068 235 3893 26409 295 1722 807 556 4374 579 590 704 406 381 914 121 4421 5182 1707 161 495 18136 9242 620 8678 395 23622 1364 404 1691 18365 734 170 203 649 401 994 3452 6159 123 475 375 859 386 407 5999 2552 1161 2605 142 491 22880 358 74 709 1139 178 405 417 946 552 397 12885 15172 723 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 273 115 208 299 31644 121 27015 315 150 350 82 309 196 72 193 163 126 288 191 169 80 105 605 330 192 503 614 136 84 71 244 143 108 264 254 86 186 254 310 127 303 153 505 146 125 214 299 118 238 180 91 21904 37515 359 83 114 168 181 485 269 174 169 15986 346 220 101 160 146 208 326 309 199 155 345 420 109 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 73 67 4658 3185 156 213 75 144 63 100 135 60 70 82 107 73 88 138 57 90 81 205 3747 5191 98 61 2367 117 143 170 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 700 784 1733 1036 11171 1464 7335 4618 24983 18437 5638 14944 592 328 5956 327 547 684 180 177 185 702 793 626 2744 25586 198 2455 1476 349 3696 995 866 390 276 552 1024 683 3860 3088 2192 123 500 112 11019 8098 535 6197 1013 22428 825 326 2367 14957 1048 107 124 805 95 1869 7826 12362 106 1525 1160 945 415 1385 5167 1309 1631 4977 218 445 15189 475 112 420 1104 210 526 1473 1301 715 1256 11888 13029 951 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 359 201 623 1014 1560 1787 1211 2323 899 554 15185 14131 1169 187 9432 371 802 394 431 462 274 357 600 5940 2625 335 2863 1896 626 2567 419 284 475 384 480 1311 53 6382 7540 2105 573 534 410 15382 11825 610 4608 85 643 1715 375 1384 13976 313 511 445 1093 594 1068 1131 1498 632 1617 326 359 281 133 6875 2580 1829 654 921 494 1247 320 195 637 1107 559 433 78 528 480 63 10840 15609 791 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 83 103 67 53 59 67 61 226 78 84 71 112 89 76 132 62 72 113 124 65 89 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 54 92 707 91 852 71 970 194 1296 709 3753 903 290 328 186 205 237 65 439 64 1120 909 87 240 150 220 200 493 398 286 122 123 61 447 2288 177 963 97 1053 876 98 594 576 564 322 276 1168 431 148 111 106 244 470 580 175 463 143 139 347 225 231 269 185 134 4620 85 216 313 149 91 149 87 97 661 715 191 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 73 86 71 1309 81 888 607 2901 2212 437 1903 782 67 94 188 2972 105 435 93 104 90 433 202 166 1517 984 53 688 129 2498 253 1834 60 218 861 1442 85 84 121 632 88 185 692 1408 194 109 66 112 1339 1473 58 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 71 215 59 97 101 76 85 69 55 57 122 58 164 171 105 117 82 107 109 99 92 101 71 131 108 61 104 59 73 140 244 131 207 76 92 123 186 64 63 130 149 86 72 106 131 87 100 170 141 100 159 86 83 69 121 112 176 85 131 148 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 184 156 769 268 519 94 534 282 301 284 867 332 253 99 130 278 331 248 319 171 199 269 244 597 87 141 65 123 321 285 190 464 376 112 172 73 189 442 286 172 377 414 298 326 113 391 68 336 423 398 242 367 186 176 143 287 61 112 505 655 409 142 197 117 309 199 271 178 273 546 241 529 185 327 489 252 110 88 229 208 400 526 292 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 218 517 465 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 104 85 108 69 277 178 132 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 113 140 112 2141 84 1166 90 131 104 103 141 93 91 76 67 318 141 73 92 264 156 63 108 584 64 194 65 223 640 63 65 161 126 183 154 71 60 191 102 349 264 108 1038 1750 125 215 55 227 220 751 92 64 97 102 442 73 147 129 81 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 316 65 66 273 640 378 2632 361 108 100 98 110 162 74 235 473 566 190 114 118 204 143 216 228 163 896 80 298 661 293 71 448 377 291 115 88 661 153 58 57 60 120 75 110 74 57 187 224 215 115 2582 65 112 200 75 124 82 56 411 505 78 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 131 356 353 81 445 252 2037 216 92 71 91 116 156 445 273 119 211 57 98 134 114 814 58 140 367 230 275 190 254 93 57 416 90 60 57 52 127 447 125 161 82 162 1879 63 211 266 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 574 386 1744 699 85 72 752 659 688 1220 879 544 223 432 104 586 759 321 613 413 284 511 122 460 1270 150 242 140 166 877 650 448 947 675 335 397 149 503 893 700 289 647 672 549 814 220 728 185 916 765 696 709 882 345 242 151 561 70 227 873 283 502 153 571 590 467 490 1306 560 902 503 631 1106 486 183 318 555 77 322 898 1071 585 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 509 398 462 671 279 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 1089 752 240 264 699 460 412 1028 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 1204 3410 2843 1954 2460 7170 2545 12399 13764 9705 8845 2416 3561 160 1796 1309 2132 4438 7381 1711 1187 2030 1120 1315 908 20134 989 10867 6740 2330 13545 10321 567 1217 3923 1154 3031 1682 1775 1454 6604 6126 611 1172 9561 2732 2123 10677 322 11113 5671 908 8365 8002 353 4144 684 5262 1167 2962 573 2494 1935 5865 254 1199 6123 4422 3802 6619 6360 582 2294 1141 12329 4499 3792 1193 5808 1529 499 2375 1281 1267 4133 6429 10266 6070 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 366 264 411 524 1754 937 1410 117 152 113 142 106 160 106 85 146 247 275 1070 578 356 125 358 182 94 61 200 1055 657 222 182 526 138 288 289 185 174 106 100 94 1977 182 303 270 163 195 146 59 117 277 96 131 201 886 185 353 284 60 1353 2597 322 594 206 251 969 103 120 307 154 1022 238 125 94 297 1467 275 84 506 588 117 675 198 138 161 188 197 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 272 54 91 294 105 66 118 62 95 57 135 90 152 93 99 96 185 78 134 131 66 70 201 75 171 93 125 112 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 109 356 788 364 69 64 303 769 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 367 369 998 500 1271 2175 628 293 341 203 1839 322 689 129 119 224 480 568 396 607 354 193 733 536 359 368 275 3372 1983 616 337 340 218 318 727 229 469 284 123 384 319 427 256 701 2365 269 283 567 137 162 1029 556 325 292 238 550 521 362 655 477 128 785 568 2239 300 223 981 307 298 817 495 402 837 212 473 413 673 544 351 534 497 516 560 551 254 266 321 486 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 66 108 75 80 64 57 98 68 72 85 153 126 141 143 65 55 67 68 98 97 65 60 66 131 82 73 98 72 78 108 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 160 208 68 299 107 94 107 113 192 60 67 319 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 182 171 298 299 67 301 343 640 511 314 385 200 248 80 157 177 412 557 424 126 120 185 126 961 87 410 212 124 394 468 125 219 86 279 379 111 169 179 344 536 90 272 366 358 138 663 100 535 199 268 280 371 135 361 88 243 104 260 439 165 95 315 397 225 242 415 340 383 268 436 174 313 316 245 571 147 207 229 192 159 323 446 243 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 3780 9285 3524 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 53 147 60 65 311 342 240 214 567 56 79 167 185 71 120 58 316 439 271 300 400 329 64 91 284 190 493 78 253 192 298 232 360 159 181 328 195 193 233 276 273 73 262 208 190 163 157 54 64 229 216 343 255 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 709 181 817 507 269 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 1214 1380 1230 1744 2881 1291 1397 1656 1226 973 971 1024 672 89 887 546 590 985 3290 1992 1461 448 542 1222 241 2566 348 1963 980 473 2177 3227 112 360 384 606 1955 552 438 325 1679 4424 104 990 1230 819 739 1368 194 1020 579 457 1535 1041 154 1833 309 1342 462 1179 2968 2433 1184 429 136 636 2355 617 1316 1549 1636 1310 1009 650 619 1270 2118 580 888 2079 452 1311 1426 830 705 1052 2044 1308 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 71 58 108 182 102 84 58 587 228 182 80 108 84 88 315 138 77 913 223 126 92 63 128 493 206 76 504 97 67 268 63 774 273 120 119 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 177 96 68 60 102 178 103 277 56 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 131 461 319 69 81 50 150 123 66 82 73 137 84 215 465 78 63 182 96 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 56 61 64 79 319 171 93 68 52 62 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 87 56 79 60 79 68 85 73 68 85 69 52 77 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 2954 1574 701 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 59 67 112 140 145 186 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 58 106 273 176 784 104 97 589 92 142 98 202 143 64 86 62 183 145 112 112 128 189 119 286 160 184 62 161 152 129 66 148 199 74 209 98 182 153 208 112 150 163 204 125 146 112 126 232 99 101 62 68 150 94 149 101 140 120 461 769 125 129 148 124 136 148 85 340 208 97 155 72 60 91 159 72 86 119 140 149 106 84 211 109 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 121 74 66 175 160 132 65 67 68 84 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 92 77 85 52 63 240 106 135 62 157 103 155 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 36238 52261 73439 71640 22114 7962 20422 11246 12155 8380 12030 8580 6360 727 5586 1934 5001 61259 9804 7181 4513 2484 25852 6771 3746 18696 2085 14410 6690 3937 12808 8432 1694 4697 67241 4093 10596 2387 3567 5357 10844 9493 2190 6206 11658 7925 3452 10429 908 12141 8613 5276 8149 9667 1314 5718 4171 71653 2913 6671 7660 25614 5427 6121 1156 4845 6914 6972 5718 10227 7616 20548 6646 3576 10613 74401 5428 5453 6678 6542 36182 2842 54882 5665 9411 8355 12406 69761 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 174 203 240 292 1843 170 907 620 544 463 365 429 151 313 83 199 166 228 191 162 125 90 100 158 795 276 125 83 621 359 81 191 214 199 114 205 202 302 238 67 179 451 410 145 504 79 485 116 154 285 483 74 192 66 260 84 182 496 1881 188 72 71 257 205 287 425 168 241 727 216 181 395 200 146 191 161 233 120 251 267 92 217 472 720 214 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 246 259 190 480 154 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 69 806 591 726 229 106 566 250 483 132 670 594 122 178 51 514 273 440 197 252 116 515 125 311 727 374 665 83 417 562 237 297 459 390 131 702 214 102 476 527 716 447 516 632 645 306 427 96 334 374 676 446 249 298 242 359 329 512 405 453 774 347 273 311 318 259 416 91 534 188 239 442 199 451 103 390 144 229 221 76 358 405 448 391 670 107 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 87 148 86 68 72 142 77 110 102 87 63 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 143 92 138 88 56 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 178 103 242 491 82 824 61 1272 2043 1605 2013 1140 217 1103 143 418 282 1763 1410 1056 129 329 549 3005 184 1392 836 296 1235 1607 1210 229 1084 166 548 803 907 1961 1350 1720 1087 223 2050 1608 386 1284 796 1600 1409 177 271 271 433 81 154 1157 751 1109 1600 1132 612 732 56 1627 1057 1903 194 1328 1340 491 1379 114 344 147 1500 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 8442 6444 16378 24611 13091 22432 86596 73443 27057 11423 7552 9470 2054 6533 12837 78076 59693 42505 7202 11736 5022 100036 2410 25387 13985 4017 22114 71903 65 54711 11396 47842 3282 68 4910 7385 35170 86269 57527 23883 11113 3695 88294 70775 11701 57456 33143 21145 57 57394 5362 15887 3902 16431 48023 11591 56 44492 71267 61 12325 20426 23956 72885 44296 80563 10463 56267 59347 24639 60264 7583 17324 1784 16051 26278 19724 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 82 115 65 257 232 192 748 297 373 86 190 350 139 90 81 269 114 140 109 215 281 188 82 605 375 83 253 196 88 83 656 59 168 90 430 102 94 123 216 133 62 592 767 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 80 80 199 343 275 238 1449 668 108 672 68 128 74 357 230 339 71 343 433 420 256 56 378 377 195 76 126 128 339 489 190 399 229 1251 649 73 278 213 164 157 184 933 238 62 80 86 98 227 250 150 284 65 599 196 183 259 148 291 233 159 152 246 97 822 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 68 76 54 76 65 87 64 87 88 91 66 70 66 69 58 66 67 70 77 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 503 482 1188 552 3525 128 5704 662 896 1431 956 418 59 934 541 1298 1440 521 434 205 291 245 400 368 1560 524 6044 5479 999 5098 1051 256 893 397 490 413 464 552 1947 1054 89 221 1144 899 1022 919 110 1148 1558 338 912 1026 75 732 149 977 461 236 72 188 675 3430 172 246 661 846 843 1277 2332 96 433 342 987 1102 1000 304 1359 541 283 821 569 225 255 673 1094 1185 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 248 338 264 237 425 173 68 139 115 150 123 98 119 507 427 253 59 354 131 155 148 112 147 121 171 130 434 202 82 330 185 134 170 113 348 122 86 85 206 140 86 230 141 101 196 163 280 120 202 73 172 299 433 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 60 101 61 142 124 71 58 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 101 243 80 525 75 84 59 75 86 80 69 93 106 51 67 77 130 113 390 84 891 86 60 79 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 78 229 210 168 154 102 143 273 170 158 503 60 315 97 218 82 225 71 183 175 123 154 90 110 407 119 361 168 121 262 142 86 169 137 152 179 94 130 188 187 249 112 191 466 327 91 232 138 102 245 59 142 351 53 131 126 155 141 85 77 219 156 128 140 122 144 224 180 143 96 160 132 188 98 89 172 116 205 75 62 117 116 139 280 535 116 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 82 56 73 62 56 71 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 288 62 67 320 65 63 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 79 66 56 70 103 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 357 492 428 341 677 340 96 255 78 183 355 281 174 155 757 63 566 377 135 523 325 277 234 124 173 220 215 411 243 629 325 123 485 347 202 257 137 575 283 118 103 232 296 229 295 330 232 170 354 184 424 286 257 92 253 70 464 679 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 171 279 173 129 498 190 192 105 186 150 81 107 326 314 214 96 248 182 99 102 88 110 159 133 238 135 461 218 67 201 120 113 109 112 354 152 60 92 106 177 103 148 237 132 108 188 85 156 143 107 60 132 321 438 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 383 293 532 767 92 402 128 507 697 643 548 446 424 71 462 119 256 524 1306 1003 713 60 291 269 271 897 236 463 369 240 529 1552 168 377 336 413 375 152 221 278 629 1176 227 767 527 400 249 801 64 581 338 354 93 628 489 227 1202 225 484 72 196 293 208 80 725 362 133 443 1368 174 430 651 455 999 361 678 330 1148 514 318 1023 220 99 537 259 106 427 488 466 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 86 92 124 89 72 75 71 66 58 135 167 137 101 122 62 70 95 68 54 104 115 79 58 101 64 62 65 67 58 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 213 349 128 125 386 184 129 76 158 52 67 237 64 362 214 328 69 78 66 108 93 70 423 153 161 125 111 54 63 364 56 77 199 63 207 108 85 60 124 65 295 398 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 100 93 117 313 526 207 202 230 142 100 107 148 117 200 122 95 117 318 102 560 400 110 469 207 82 83 152 87 207 203 95 171 116 113 228 174 190 84 220 176 131 63 104 96 122 113 331 79 160 116 113 204 205 105 174 60 150 106 135 138 88 150 166 72 144 241 110 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 62193 75409 70855 58425 76970 62062 20210 55070 9628 34384 50320 33528 22968 8538 28241 83212 11619 80154 66706 19648 77708 46161 34044 31498 21582 27981 44640 39610 56848 30079 72170 63173 18633 76634 55132 32036 38819 28388 77558 34054 6956 19814 17431 27389 55413 27703 39772 67657 47894 37834 42958 28833 66064 35471 39343 14786 33418 179 10986 77616 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 171 194 458 375 1845 9158 774 15960 9409 7580 36708 13383 2220 187 10330 1128 3872 202 5311 3448 2309 252 229 928 5076 20274 1267 18898 10109 2060 16335 4886 349 3858 173 3450 2335 256 4881 8024 4722 6487 425 2966 33071 12574 1886 12230 236 7753 3541 4282 2936 28357 328 3714 658 271 1913 1608 549 1169 2948 7435 419 3094 4300 416 16149 5735 4336 482 4730 3312 8926 251 3751 4295 1546 3904 142 311 218 1075 341 20628 36361 199 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 147 231 215 2470 631 1514 1027 820 643 7894 3109 174 73 2777 83 303 129 447 273 175 76 141 1275 1332 144 1241 711 188 885 397 78 279 277 235 61 1268 1959 374 563 286 6868 3226 160 889 119 569 295 331 254 5747 98 329 92 111 180 153 1557 2653 273 574 291 353 3514 394 298 1201 363 274 749 93 295 257 172 277 93 249 70 4916 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 64 74 55 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 585 336 128 70 119 92 113 87 70 100 391 647 64 285 62 94 123 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 60 98 82 52 57 69 74 86 108 63 52 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 976 766 1478 547 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 201 141 84 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 565 159 395 233 250 193 316 209 89 144 128 146 157 99 126 241 241 154 102 269 105 130 85 95 101 115 140 131 92 356 228 196 147 78 114 117 293 85 102 60 318 692 79 135 63 101 68 163 106 115 253 121 112 207 124 84 65 123 213 398 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 779 828 2295 2044 1249 1649 1787 1548 5385 2731 1888 871 1861 305 1187 1548 2600 2547 1707 1129 1339 907 1466 3257 494 2943 1129 665 2424 2341 1577 1229 980 1140 2113 1282 1292 2590 2648 2514 2295 2921 3575 2750 589 2335 946 1289 2078 1202 1782 3152 1434 1922 945 1094 927 1873 1401 939 1907 840 2729 1522 3605 3804 2135 2806 804 2150 1041 1410 1727 1637 2203 960 1727 1424 1143 1406 2947 4934 1329 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 806 560 219 1073 435 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 77 170 158 70 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 73 127 291 101 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 75 182 54 90 77 51 101 138 66 73 83 65 68 81 156 130 81 86 85 68 84 104 80 73 81 58 174 118 77 77 62 64 71 69 82 56 56 90 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 1104 82 93 78 71 106 91 66 130 101 96 118 669 1214 63 567 64 102 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 97 117 83 1937 202 1003 414 168 225 348 179 188 164 107 138 62 128 98 246 202 113 76 97 308 467 402 132 254 286 65 64 144 89 134 298 62 171 189 156 88 120 135 192 165 75 106 145 279 203 73 86 837 2149 262 251 251 89 182 191 220 658 109 149 195 80 142 143 152 55 276 69 79 235 320 199 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 275 140 115 276 85 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 373 128 112 141 106 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 94 210 234 52 53 63 66 85 55 83 133 373 145 59 63 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 63 130 65 73 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 685 2162 712 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 86 480 160 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 86 77 80 142 89 106 127 108 67 88 112 64 130 60 137 173 110 131 90 73 65 127 105 117 58 101 59 70 86 116 71 77 64 68 80 69 93 132 123 64 60 59 60 77 68 61 71 83 95 134 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 56 201 62 159 186 86 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 144 205 448 267 81 156 133 433 72 68 51 425 326 167 400 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 519 389 140 310 71 62 96 147 74 92 63 59 327 123 333 299 113 395 94 97 435 154 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 682 85 75 61 71 58 280 59 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 196 242 237 457 283 443 73 56 73 346 152 176 298 299 156 211 191 284 247 222 267 321 166 161 250 192 524 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 213 92 122 87 231 88 140 130 110 115 123 150 67 91 152 227 135 100 170 66 66 60 77 60 125 208 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 189 132 377 327 95 152 127 96 79 123 180 84 53 114 139 142 109 167 61 77 217 74 174 90 228 94 311 60 105 139 106 90 105 68 93 191 143 66 199 147 110 70 82 69 116 169 106 172 254 81 100 89 179 110 145 56 68 196 281 68 121 115 243 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 228 70 95 93 175 118 107 171 56 187 118 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 87 78 102 73 61 71 68 83 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 118 122 793 394 720 196 438 241 262 234 186 751 111 68 450 133 77 225 100 450 399 269 268 182 181 671 108 176 772 421 781 168 293 594 246 371 300 451 133 736 569 87 480 409 712 401 422 455 722 354 322 80 238 286 759 157 262 235 455 363 335 368 163 300 197 276 595 347 205 243 329 224 608 142 617 226 175 474 149 347 120 82 169 353 147 222 162 227 304 400 284 246 703 227 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 12955 24520 36894 30838 4574 38659 3070 34615 43975 40072 39933 36060 19923 3959 28622 7328 26551 35970 33865 27227 15200 25794 20098 11445 15521 28741 8463 30077 40841 15932 34937 28460 11511 18780 35776 15015 30373 26703 14670 24767 37380 23758 15157 17206 40213 34490 13771 40560 6779 41998 35752 25650 34816 40421 9414 38056 12382 40847 11857 19020 3013 6664 21686 35860 8680 21752 26706 39565 33772 41524 38117 2285 26547 14385 40906 30558 27850 23798 30444 23272 11025 36057 27123 15608 41886 37630 38476 36893 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 105 848 553 73 108 388 430 792 116 328 147 579 443 62 826 428 69 77 505 1127 63 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 83 88 157 61 71 76 69 58 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 69 58 53 66 64 86 85 57 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 54 58 75 74 57 88 60 68 87 73 71 69 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 60 57 215 261 198 199 141 498 73 60 292 109 146 58 213 109 222 255 132 210 165 142 136 202 150 140 218 285 166 232 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 89 84 110 63 59 65 60 87 62 94 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 63 114 116 354 177 190 106 691 56 97 314 176 120 143 693 136 69 378 408 144 553 56 143 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 99 180 82 85 103 231 126 97 99 333 56 68 245 115 59 77 93 438 387 75 157 69 223 334 181 137 231 167 117 109 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 147 300 372 369 516 284 571 78 70 107 623 187 279 51 450 377 281 343 237 437 65 1836 336 250 523 472 248 237 404 252 652 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 68 51 903 4032 1447 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 112 117 91 3277 131 2087 322 412 328 90 66 68 59 126 239 157 98 109 594 337 196 304 195 93 122 124 128 71 81 176 219 134 125 108 53 366 59 325 121 129 108 86 94 169 169 2173 5796 82 143 86 144 227 200 169 204 1756 111 95 371 123 197 159 111 126 80 71 142 70 104 155 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 94 90 58 540 63 165 65 92 78 83 178 57 72 159 545 58 71 493 133 175 131 205 75 61 64 79 105 125 310 401 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 73 108 54 126 257 377 104 65 88 73 228 337 167 582 65 92 457 217 254 91 273 177 61 313 305 249 70 369 269 309 357 78 54 290 274 256 432 266 431 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 431 313 257 1056 387 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 70 53 60 80 64 128 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 99 100 173 74 88 57 53 55 94 54 81 53 79 98 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 97 124 139 75 60 54 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 92 183 62 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 156 1371 663 1502 183 674 370 483 290 242 1298 146 135 845 223 122 366 192 686 705 365 370 170 165 1083 232 189 1472 642 1384 271 378 1074 324 544 371 665 238 1247 698 146 865 709 1145 697 631 641 1126 665 385 189 298 455 1200 260 326 317 696 624 557 483 220 354 291 511 1287 481 389 241 426 293 813 262 1032 390 268 749 241 445 241 153 271 570 184 449 149 287 458 607 363 337 1288 322 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 99 302 441 106 73 61 51 591 960 836 115 63 1120 339 54 410 99 65 800 67 739 71 99 416 343 441 72 58 856 63 79 681 55 414 1009 81 66 914 404 338 1074 496 1334 96 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 59 708 1857 592 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 65 127 310 530 305 371 134 773 147 87 112 444 197 265 73 418 150 361 376 264 375 257 237 336 52 302 250 272 443 213 425 55 61 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 4124 18589 6350 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 100 62 91 58 73 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 57 753 3121 929 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 86 69 60 95 54 100 108 109 64 66 63 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 82 91 73 59 59 132 86 74 59 81 54 65 76 60 83 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 176 516 266 524 913 702 284 353 594 267 325 309 405 643 457 385 503 541 441 283 802 431 725 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 94 137 67 78 54 64 108 95 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 92 54 355 229 57 52 162 73 132 471 568 77 145 336 71 236 210 515 127 90 168 77 83 263 256 136 192 313 327 99 126 117 215 225 113 355 191 445 480 299 383 394 93 78 232 145 88 149 83 295 322 230 166 278 277 129 206 557 276 263 195 481 79 177 159 279 202 80 505 290 182 155 152 447 246 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 81 67 62 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 65 261 120 1401 335 233 70 108 822 226 79 79 246 315 55 199 301 120 148 408 68 86 72 504 227 671 95 94 87 700 292 95 497 2504 184 65 286 71 369 120 727 287 66 194 109 385 379 260 559 107 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 86 53 91 54 72 82 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 83 57 73 143 77 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 138 135 133 204 132 56 233 76 157 281 111 142 107 63 103 97 80 83 179 91 152 212 71 86 137 81 134 161 60 82 81 161 249 75 71 76 176 59 199 175 71 122 51 67 173 75 166 117 163 66 212 302 155 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 69 57 81 53 69 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 1074 1163 2490 1544 8795 1620 3203 2284 2300 668 1730 3624 1076 1130 1905 765 993 994 1138 1639 1340 1162 1411 1051 1329 1374 1212 835 2624 1193 3165 1241 1231 3769 1754 1114 1336 1041 890 2810 1826 1177 1003 1640 4648 1308 1803 2279 2741 1144 3171 1076 1574 2371 2795 1495 948 2115 1065 1239 1259 1771 1393 1481 725 2425 502 2005 1554 758 1487 1693 1182 1241 1961 1654 1318 1432 943 876 987 1579 1041 597 863 1573 751 2263 1597 929 2060 982 4485 3302 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 97 85 69 60 121 89 71 72 60 61 94 81 95 83 51 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 67 68 113 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 3126 12871 5205 7982 59962 20226 10647 44829 17736 11825 11608 19891 8353 9954 8709 3773 4392 5884 4335 8104 11850 20424 10122 3939 15265 5871 3753 3656 22254 4553 21464 12070 5283 19331 21005 7085 4690 10026 3799 5238 17112 3726 4786 10770 26307 9145 9496 32975 5569 3991 22456 4401 12885 8216 5838 12640 6362 18538 4318 18422 7022 22010 12149 6440 3837 39461 89975 6904 11153 3776 4624 19041 30043 14892 14277 10825 61195 4269 3732 12262 12319 8885 17794 5265 5451 6168 2890 15452 4476 3893 22836 18107 27464 14514 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 91 138 127 93 86 132 65 91 67 78 64 97 95 68 145 97 173 113 111 127 145 82 115 118 138 131 137 105 96 145 135 112 125 149 76 84 90 198 83 117 116 186 92 65 57 142 59 145 126 129 109 124 140 222 126 69 97 145 107 80 99 138 91 127 84 60 91 77 152 89 127 154 362 155 149 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 84 67 424 79 73 110 66 95 56 85 83 85 65 82 74 120 78 91 79 87 97 314 77 65 115 139 62 64 80 104 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 130 138 74 138 74 125 61 94 663 708 71 145 179 135 85 185 69 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 1249 55 53 91 90 58 75 77 424 616 61 1173 68 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 58 144 77 94 70 70 87 90 55 65 62 80 65 61 63 93 59 108 68 134 128 68 71 72 60 84 85 103 78 59 66 132 73 66 77 79 117 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 78 85 250 58 64 72 346 80 231 67 161 171 166 195 128 216 127 103 78 97 275 55 99 59 156 246 62 382 193 173 157 96 102 471 228 211 255 54 275 71 363 57 90 71 197 197 82 189 73 146 67 83 217 132 222 168 78 61 143 205 60 126 75 372 107 521 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 26528 51908 38041 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 55 56 62 67 93 70 57 65 65 69 60 50 64 85 55 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 417 57 108 76 97 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 132 100 381 367 3513 242 81 1783 427 464 264 304 84 533 135 126 217 76 264 114 141 189 171 93 161 203 128 571 82 481 144 140 279 238 138 226 146 186 362 112 105 221 366 310 233 225 307 350 145 345 165 374 254 293 74 222 332 138 191 85 312 63 190 197 1777 4360 175 208 145 212 169 253 121 214 323 1990 165 196 313 113 75 168 185 142 234 97 126 145 204 258 138 293 118 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 525 163 2131 95 153 459 83 1090 239 179 192 150 61 72 242 69 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 463 384 1250 1003 698 541 1280 509 404 361 203 560 1318 1246 743 662 1520 743 1146 1112 628 586 1098 587 497 1208 1351 810 180 1078 748 652 1680 173 80 1149 1182 672 1245 1261 548 629 660 528 574 1460 1012 553 986 811 353 891 112 763 1356 1035 460 423 818 385 1546 469 1110 1915 1372 638 1180 804 1012 1652 775 418 601 278 696 814 845 351 706 551 411 1100 510 701 743 928 1190 452 677 1364 760 201 273 456 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 534 173 444 82 97 115 74 230 214 190 183 223 369 115 96 78 168 139 288 58 242 141 90 86 299 68 55 80 209 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 587 479 407 42735 1510 15901 1758 1603 1007 1517 763 136 138 497 120 483 278 3160 484 219 467 251 134 114 2435 138 2277 977 307 2100 1501 217 430 441 93 564 496 183 228 1149 3227 358 609 1870 743 84 2097 82 1198 463 462 538 1581 137 1771 320 1262 451 148 15634 42851 469 1321 185 130 2967 828 930 880 1197 21590 371 90 1182 254 1657 196 371 591 653 197 114 1432 1548 2436 793 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 59 159 57 589 130 406 153 50 61 68 66 129 62 112 232 318 168 59 95 180 83 146 79 87 104 76 171 96 261 216 87 136 69 236 338 67 79 143 75 83 98 58 100 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 905 693 1281 353 1400 284 2250 1476 94 72 194 190 1699 1692 176 898 697 845 1213 693 1293 87 368 751 1321 1715 765 823 127 1624 473 1160 150 173 1389 1075 663 595 496 2748 481 958 193 102 623 400 131 205 1212 192 778 109 728 466 1836 295 103 1619 137 1025 774 1477 777 658 1819 355 1136 260 3089 884 135 558 1177 925 114 1481 1417 681 355 1223 1382 296 1305 891 377 753 1919 767 765 128 378 93 441 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 76 161 69 196 308 54 76 146 135 89 86 75 78 64 53 289 230 67 288 101 121 69 73 184 91 190 71 87 64 142 71 109 85 97 88 60 61 80 79 54 203 137 101 251 91 112 64 89 77 153 69 154 178 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 76 56 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 113 173 156 324 62 77 206 113 89 75 84 152 102 83 120 84 169 59 78 135 106 56 142 106 107 81 109 106 56 111 66 114 110 56 108 131 63 105 126 129 64 158 142 74 146 83 58 100 72 51 157 63 75 68 156 141 67 140 119 228 110 100 77 93 99 81 76 58 74 115 117 119 114 72 115 84 99 70 87 99 59 79 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 936 555 1262 1317 1719 505 1612 53 1881 1537 1210 1275 1859 98 209 1749 581 990 1191 184 93 660 1323 394 815 1591 232 175 319 90 1556 1668 130 247 335 167 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 99 63 2004 262 1283 282 710 544 198 163 75 83 91 656 247 240 70 278 93 111 59 151 87 106 62 262 164 470 651 71 162 221 57 51 556 1994 168 64 67 79 150 1481 583 60 133 215 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 2139 226 4349 3197 64 876 208 923 983 443 650 151 2544 3818 856 2446 1382 2312 601 241 1463 902 104 1262 3467 1258 1381 1380 1122 982 1965 1361 801 1318 2051 789 1899 4298 152 1407 2111 2674 601 2140 1055 428 2213 2551 762 1283 1909 2872 2418 2898 624 1890 554 1622 241 134 1322 3482 183 91 1289 810 1846 2535 471 531 1239 3114 74 1694 2281 1076 429 118 365 2712 1665 1820 1209 100 2656 2068 363 317 331 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 170 84 144 101 163 190 176 121 118 104 114 148 90 64 73 229 58 74 248 76 128 238 174 58 144 82 316 73 104 211 122 255 260 68 120 192 58 140 112 185 66 117 79 161 166 152 269 222 102 164 96 78 216 124 237 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 73 166 95 139 139 71 196 94 87 117 204 137 103 74 88 67 255 65 111 229 67 73 69 80 288 60 101 85 384 327 55 98 166 74 70 97 131 98 83 172 114 215 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 113 277 218 52 124 126 62 90 81 131 67 82 107 118 102 114 66 167 62 138 109 114 85 72 78 55 162 94 96 60 93 71 146 77 152 102 125 68 71 65 144 95 102 84 136 245 60 79 140 79 63 90 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 72 81 61 69 407 62 233 104 123 212 122 210 92 82 154 116 120 135 170 188 108 199 94 377 166 513 190 146 79 225 59 84 95 75 84 116 118 64 368 123 87 117 84 201 276 244 65 102 197 149 227 71 311 395 115 67 189 135 295 112 162 213 65 201 86 83 84 122 107 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 2346 2264 4475 4497 3684 3422 3136 2427 3585 2755 2423 4192 2004 2034 4865 2450 2338 2982 2293 4294 2669 2808 3394 2261 2127 3445 2454 2204 4098 2918 4194 2371 2801 3651 3355 3660 2870 2974 2347 4436 2868 2238 2971 4170 4123 4360 4976 4521 3907 2802 4079 2166 3500 3840 4045 3120 2597 3134 2980 2726 3789 3833 2839 3273 2594 3236 4890 3937 2313 2360 3636 2436 4401 2343 3484 3308 2505 3049 2265 2707 2197 2163 2674 3923 2372 3416 2100 2529 2748 2880 3401 2721 4005 2887 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 133 132 222 88 103 135 176 84 59 70 159 72 146 115 150 63 219 78 79 135 70 142 184 85 88 56 183 76 238 88 146 245 91 130 82 226 215 67 96 70 93 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 160 172 131 76 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 566 2801 1164 867 199 5433 218 7696 3259 4258 4737 115 1917 686 197 1439 555 1635 2748 4260 1727 935 1774 327 673 623 5686 591 8535 5851 1264 7245 4321 305 811 2387 425 1538 1616 946 1190 2593 5999 518 883 5110 1556 929 4287 341 2413 2267 963 2616 3808 478 3606 570 3476 170 974 944 298 245 1611 5234 352 564 3199 2774 2602 3068 3269 70 1067 543 3530 2667 100 4855 647 2181 1737 396 1875 770 436 2590 3403 5626 3696 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 3808 3424 6889 6330 17728 3030 4398 9023 5413 4292 3124 5195 3527 3568 6719 4142 3594 4784 3665 6013 3283 4002 4944 3750 2868 5263 4194 3692 5287 4044 5721 3507 4962 4288 3095 5684 5119 3603 3807 6395 2834 3873 4291 6079 5345 6308 5774 5111 6080 3865 5234 3888 3921 4826 6073 4186 4414 4749 3915 2968 5258 4701 4155 5672 4586 10235 22911 5635 3787 4204 5016 3263 5445 3146 4185 5528 15038 4359 3908 3897 3247 3624 3321 5874 3523 5972 3570 2921 4601 4302 4514 3956 5268 4068 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 208 70 878 463 456 611 242 104 335 637 74 430 184 75 52 249 201 365 99 504 626 238 588 319 351 245 114 111 242 732 110 121 160 135 352 68 78 161 479 825 90 490 195 97 539 673 114 62 182 93 101 153 253 372 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 174 279 129 280 150 227 117 455 452 845 86 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 77 113 316 187 1269 174 736 64 224 110 77 294 57 97 181 141 110 60 117 118 102 118 89 204 64 334 140 173 108 152 189 219 64 134 80 198 161 60 289 181 176 67 159 219 93 171 218 137 120 105 79 87 142 153 73 180 80 114 869 1238 186 171 168 148 144 346 80 123 141 715 118 129 234 58 77 170 143 66 255 78 57 131 69 158 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 79 88 72 53 101 90 68 116 134 110 95 71 70 80 143 54 152 162 89 100 95 77 135 53 111 91 66 77 144 82 77 75 67 100 74 72 188 152 66 87 78 67 69 72 93 88 60 106 90 95 126 77 174 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 87 185 257 202 333 407 166 722 685 582 691 501 151 348 96 242 150 352 266 192 61 104 156 216 1176 111 764 293 142 666 404 63 277 125 197 241 232 260 373 469 90 216 785 389 113 1100 68 523 253 314 279 571 269 129 158 162 175 89 248 200 407 61 209 262 161 332 317 404 162 293 172 638 139 291 212 200 270 83 116 165 117 128 542 867 196 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 120 1737 564 1559 847 1142 746 361 94 224 152 71 1167 208 118 1469 875 610 122 901 986 157 98 418 53 158 1197 521 394 103 1135 428 782 115 152 323 99 993 72 670 2832 466 488 1281 610 265 141 190 1323 1033 867 92 1178 105 91 347 160 100 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 119 102 91 93 7583 327 4015 334 386 449 254 137 142 105 180 110 120 128 494 188 77 106 74 79 509 84 436 476 402 472 91 133 132 113 102 98 354 457 64 254 193 457 61 478 123 142 211 77 301 83 162 83 3305 6493 97 400 484 88 293 115 199 4158 74 84 458 118 520 67 142 85 187 95 89 191 251 341 178 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 119 159 207 147 98 97 81 73 222 177 94 177 102 58 93 227 175 115 160 125 63 88 70 125 143 162 191 175 102 144 140 89 220 200 87 197 69 60 119 80 101 184 118 66 110 113 85 62 84 195 69 111 121 197 188 138 72 119 76 222 93 79 84 131 55 173 88 164 137 67 58 76 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 3682 5795 7962 9358 2655 10130 2399 11737 5733 4231 6652 5570 3708 4112 4269 1703 3453 5179 10336 8615 6671 4233 3338 2271 2718 8315 1344 14363 7207 2340 14457 10956 7022 4131 6617 3272 4606 3031 2606 4024 11925 14760 8427 10143 11146 5105 1565 8007 5461 6280 6890 3343 8584 5994 5057 9164 2108 8719 2575 4784 1985 2822 6491 7961 7167 3299 10491 7670 5691 9005 9765 1567 9978 2948 4998 3563 8298 3694 7175 9180 3709 6888 5319 2444 6896 6598 7972 4826 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 60 64 54 74 56 81 59 55 84 73 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 72 64 56 83 69 62 53 84 55 113 88 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 985 1861 1484 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 82 104 189 228 174 64 281 79 77 74 519 261 71 63 228 248 108 51 114 65 92 80 126 160 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 75 157 180 974 208 432 191 365 242 96 91 65 289 380 83 151 82 124 253 132 658 1366 476 700 208 99 231 135 134 109 467 181 177 165 286 161 89 304 364 134 424 83 526 87 405 388 647 200 83 215 154 134 327 267 527 496 120 241 77 157 230 178 134 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 379 219 110 375 218 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 64 61 73 368 146 59 89 80 111 74 185 188 92 126 202 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 209 250 484 625 226 462 216 379 780 453 772 525 229 261 371 109 110 462 721 772 602 82 274 447 201 700 225 625 589 147 404 625 373 408 275 681 350 246 264 270 463 548 619 507 972 383 65 650 428 487 549 421 464 452 417 544 176 374 253 1007 189 307 369 407 569 495 788 303 469 697 515 175 589 310 820 187 563 465 312 529 426 172 511 399 337 241 468 392 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 61 119 116 139 69 136 56 154 87 69 69 137 54 110 54 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 60 99 312 53 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 133 130 189 269 60 229 79 196 194 121 159 344 230 256 165 394 87 233 553 469 101 248 155 209 190 317 150 244 210 132 444 120 346 340 178 163 217 164 451 150 308 200 167 122 272 465 162 182 159 142 75 314 263 68 518 192 291 221 125 312 188 616 312 148 62 113 438 130 570 157 134 156 129 149 114 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 75 58 70 78 61 64 76 81 55 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 98 88 155 150 141 260 223 187 79 101 495 209 186 76 70 447 72 118 263 152 95 116 85 93 602 180 144 83 246 154 144 90 158 174 105 130 68 146 203 81 107 158 79 217 104 180 65 71 127 75 116 147 128 128 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 71 116 61 88 99 84 71 61 63 106 94 99 99 87 75 88 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 162 86 136 182 305 215 187 97 176 192 277 274 167 358 118 146 531 454 96 241 151 283 200 356 213 233 266 229 353 153 313 261 159 200 204 75 368 132 185 286 219 205 307 326 196 205 152 139 81 252 278 413 220 411 195 130 304 137 590 334 188 98 431 107 463 105 172 193 176 182 100 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 586 839 642 677 979 1102 1093 869 1271 785 883 1360 999 965 784 461 483 511 690 851 811 1175 530 501 813 787 572 503 1061 778 1448 1028 683 1043 1031 638 423 986 507 525 812 534 632 854 1653 583 838 1161 649 749 952 514 886 795 732 1033 797 1034 586 1015 653 980 1041 571 487 780 999 497 1069 573 643 972 1075 1034 699 939 748 477 430 911 896 901 1074 643 758 510 633 1006 620 679 1059 944 1149 983 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 379 196 817 862 637 276 301 394 1017 485 224 739 889 206 818 245 355 325 156 811 693 247 519 498 1132 309 396 342 312 668 317 281 973 290 554 1071 504 547 752 175 358 435 317 961 207 638 221 778 679 746 475 348 317 300 489 264 395 608 269 524 666 227 298 566 301 74 202 743 551 312 881 747 781 217 283 894 609 945 287 96 646 448 264 278 287 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 69 151 173 129 80 125 82 115 85 82 119 124 95 81 110 61 83 77 134 73 88 66 62 86 174 158 128 70 130 72 70 92 82 147 115 55 79 164 139 68 133 149 127 81 103 100 168 108 88 113 72 92 91 127 68 269 82 134 77 108 146 116 105 102 108 124 74 74 110 68 105 93 102 67 90 78 118 98 103 92 61 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 1135 168 73 81 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 176 184 135 220 136 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 77 71 70 83 65 53 69 66 70 69 65 63 89 66 68 58 71 106 63 81 115 70 78 63 77 79 67 82 82 92 80 59 62 87 57 58 76 59 70 60 70 81 71 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 5480 690 356 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 883 1275 1156 1207 1809 1656 1283 1426 2005 1334 1427 1940 1143 1057 1148 806 585 835 916 1001 1193 1715 791 775 1218 961 845 768 1895 967 2332 1645 849 1720 1658 828 635 1427 706 924 1177 774 971 1263 2261 736 1037 1828 928 978 1636 617 1619 1216 1072 1200 1062 1567 812 1558 785 1433 1192 742 697 1527 1854 753 1553 767 929 1638 1533 1504 1106 1423 1120 776 682 1621 1268 1073 1607 948 1106 807 884 1434 1017 835 1424 1291 1587 1479 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 5237 1530 5912 5215 129 479 98 570 1544 1124 184 271 322 223 172 269 2893 1465 822 726 1527 194 162 2368 171 623 390 173 674 1323 133 534 2057 533 233 177 169 443 1156 1073 144 207 239 2760 1237 252 508 279 208 1268 112 2100 171 294 184 113 444 330 483 1789 79 199 331 535 64 1130 462 1453 1467 1042 572 205 854 2358 3822 162 65 191 222 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 303 147 223 85 297 126 170 1017 750 155 746 176 213 85 192 660 648 823 1398 438 172 148 303 153 263 271 770 74 1129 837 452 698 500 115 490 802 195 675 167 121 321 147 320 794 780 162 337 142 476 163 389 3411 286 369 913 243 61 80 311 261 820 481 307 80 125 554 205 592 1070 1180 708 136 94 137 90 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 9254 1872 19447 14281 3103 5891 2037 6506 5138 2369 4330 25220 12675 3330 17344 8089 23229 1846 2269 9600 9236 460 7724 10145 14847 3770 10243 6851 3223 16982 10789 3453 6200 8820 2772 7643 20593 299 14351 17403 9572 2163 8696 8280 4733 22500 16672 3096 4547 6001 9102 9011 7394 5238 4892 2928 7571 1856 13749 14138 2067 3224 10364 5273 5612 9497 4586 386 1410 6420 5903 1939 12588 6854 4363 1215 2375 8654 5227 9098 6377 424 13453 11709 520 3961 2676 2028 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 376 341 323 468 205 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 95 69 60 90 64 80 73 84 58 108 74 61 76 81 61 50 78 114 65 98 166 73 80 114 119 78 68 61 97 61 84 56 93 76 72 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 2003 285 959 3798 63 1207 1703 1153 2032 1073 2224 794 70 221 2309 1848 977 784 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 144 110 571 177 128 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 73 91 77 79 314 342 178 617 662 76 92 74 69 67 138 71 94 85 105 537 293 456 592 52 66 137 61 65 66 464 65 107 939 64 590 138 53 145 60 65 65 103 76 623 138 125 504 139 53 75 109 734 77 109 104 58 70 67 457 483 60 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 262 380 357 58 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 352 355 431 211 13160 530 6269 757 289 228 363 595 135 64 130 80 426 60 77 128 193 158 198 331 124 399 102 540 131 261 223 238 83 166 553 182 110 87 149 328 187 67 354 160 371 137 564 208 221 272 560 248 448 373 50 117 79 102 108 268 3983 10899 124 204 307 282 117 307 112 211 512 4392 166 123 487 134 103 124 229 132 260 101 174 274 142 135 105 433 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 2581 1600 4799 5814 2759 76 4267 5147 3331 2460 6667 3852 1058 4833 1743 3202 1894 2352 4442 3199 518 2065 3152 3151 6901 1690 4503 2533 2849 4631 2852 1584 5163 1456 4985 6255 766 2795 4381 3802 2640 2486 3286 2794 5566 2193 5030 1703 4282 2753 5213 3039 2122 1935 2140 2091 1949 61 3363 6049 65 74 2845 2344 2087 5212 2721 1056 1670 3180 2902 3601 3484 5050 1166 70 2132 4280 2116 4437 2933 769 5286 3570 1095 1756 2525 2027 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 91 184 56 96 136 58 156 119 73 98 76 128 64 72 63 65 63 105 84 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 1940 1104 3178 4792 12381 1214 10081 1959 3781 2259 2483 7986 3465 1144 5417 1190 1740 1680 2364 4315 3897 403 1962 4101 2649 4040 1229 1718 946 1974 2013 2733 1822 3738 939 4984 6043 623 2878 4272 3217 2205 3233 3314 2626 5064 1310 2809 2345 2557 2541 3555 2903 2289 2283 1972 1910 1393 2911 8464 8542 13568 1731 1247 2676 4497 3036 818 1390 2582 2461 6479 3024 2564 3708 613 2036 2842 1340 3702 2778 503 4611 4467 921 1476 2237 1471 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 60 143 123 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 60 89 330 136 245 105 150 111 115 96 59 53 91 59 181 63 71 79 106 150 97 110 100 73 203 131 111 52 112 52 57 82 87 78 138 100 130 101 91 104 82 84 122 112 117 98 76 144 115 186 292 68 142 80 138 141 83 171 125 147 82 73 88 95 87 79 70 69 131 138 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 95 93 131 58 61 72 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 91 80 101 53 62 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 1015 1058 1263 2042 3577 718 1615 1055 773 747 1509 1145 344 63 839 164 311 915 508 438 316 183 619 302 366 1130 201 1069 757 198 1119 622 143 322 698 330 541 199 539 362 1111 579 88 211 2343 905 361 757 96 913 410 393 792 1871 102 457 145 1112 188 477 1519 3239 395 463 52 478 487 318 1060 1113 1070 1896 300 306 606 1215 442 391 426 451 549 449 1152 309 401 1551 1808 1320 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 219 251 144 187 358 149 374 392 236 259 251 237 340 292 145 205 248 172 234 117 94 271 178 140 176 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 134 192 177 193 203 219 219 242 110 157 58 123 98 83 100 120 94 266 225 74 232 72 97 209 108 82 162 86 262 206 77 83 142 216 124 151 152 55 71 96 150 153 201 97 86 92 81 93 163 88 159 171 248 130 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 72 108 61 89 116 70 87 87 105 72 109 64 73 101 74 65 101 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 76 70 269 70 319 2446 270 3495 905 655 3557 1025 212 382 140 661 157 233 119 77 204 168 4025 181 3724 2190 329 3161 221 213 178 225 505 209 174 311 521 86 122 2983 330 304 2363 1229 570 244 240 1797 130 147 96 82 283 167 146 366 218 1553 78 219 153 188 2159 287 1092 181 225 248 1278 72 107 263 380 337 295 99 1126 1809 175 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 839 710 1481 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 157 780 86 811 613 998 794 674 70 586 74 210 314 64 200 106 278 841 77 944 1152 202 1065 360 81 64 167 98 66 83 332 443 115 100 841 538 170 1006 55 1013 325 126 715 156 92 128 154 1078 80 169 216 73 662 404 91 409 121 1057 131 86 227 231 54 149 64 688 828 151 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 83 127 94 123 104 74 108 85 67 59 68 99 70 51 101 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 70 69 112 104 2457 3304 94 74 2715 3556 273 196 2996 658 1415 60 164 98 106 1263 103 627 3908 1987 839 3746 62 299 66 74 113 170 1465 1765 319 358 3421 3124 1065 60 320 111 59 135 2662 333 887 173 1471 482 80 66 408 2720 69 280 72 57 229 87 176 2373 4038 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 52 58 53 52 74 54 57 883 2393 1359 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 105 255 160 79 156 66 121 57 75 88 73 90 68 78 61 61 105 121 59 91 71 73 59 97 69 79 137 71 101 70 62 57 109 62 69 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 326 149 93 106 92 142 124 61 203 58 79 138 97 121 149 634 56 80 67 62 155 69 199 72 235 229 149 593 60 166 100 75 362 403 68 117 332 580 113 154 196 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 62 112 102 93 62 84 159 78 110 65 55 70 73 77 80 72 65 90 110 86 85 65 67 68 124 84 62 68 75 91 71 65 106 56 77 83 61 88 75 80 90 61 103 71 78 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 54 75 72 86 60 67 53 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 2782 3990 1786 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 124 162 181 10743 12560 3021 6071 13217 1031 383 1362 515 968 646 289 328 126 325 343 8104 458 15795 14460 833 14085 378 286 357 636 595 521 402 838 865 6117 265 1122 9336 6914 1398 115 658 4718 168 143 85 148 257 603 9258 549 213 286 13644 1428 1727 880 778 5660 321 136 703 1418 287 937 158 3904 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 71 105 104 90 84 96 137 59 53 117 57 63 94 115 66 96 136 81 67 80 73 54 66 62 54 92 58 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 62 371 358 64 79 66 57 145 112 65 80 67 63 250 499 138 274 80 65 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 68 60 94 54 73 64 57 68 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 73 54 83 194 104 113 65 74 96 61 65 162 223 90 63 106 147 77 79 97 87 161 53 57 111 101 62 116 171 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 75 242 207 178 181 148 163 212 65 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 54 487 178 500 185 112 116 165 92 60 71 95 58 174 202 175 73 150 64 56 132 145 136 134 67 69 122 81 344 565 147 114 68 113 136 65 92 352 154 66 174 158 125 125 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 65 220 65 80 151 87 61 64 62 60 57 115 69 60 126 115 486 78 325 151 86 114 140 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 438 345 547 679 64 539 102 677 490 482 419 78 824 309 142 642 147 349 310 512 528 391 435 230 303 271 833 152 763 513 204 697 487 259 320 190 410 540 367 347 318 598 537 159 284 719 608 232 573 305 540 315 316 70 482 549 272 453 153 492 256 451 67 433 340 294 393 426 639 517 521 513 399 382 362 338 523 420 397 451 271 473 543 276 526 544 761 389 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 724 501 535 810 400 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 183 207 155 150 89 87 90 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 60 57 66 74 69 61 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 21069 9603 91 110 121 282 62 62 56 70 187 61 117 73 71 78 66 80 79 93 76 173 184 71 64 61 197 103 5999 17826 96 58 126 127 67 65 8064 79 60 274 73 68 70 65 68 143 203 95 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 61 57 61 140 212 95 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 76 144 108 4503 2433 73 63 160 163 114 94 89 64 84 63 82 77 140 113 60 72 84 127 57 101 67 68 52 98 111 2202 4418 94 2873 63 93 58 80 89 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 93 108 173 158 1705 276 224 223 192 225 61 52 190 61 54 506 489 206 74 63 145 66 332 1601 1475 314 246 56 97 193 96 119 218 1328 70 371 205 87 209 125 181 62 137 216 60 454 112 54 128 98 421 66 70 415 143 212 223 239 100 87 150 97 752 137 405 134 103 110 109 264 325 109 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 369 207 508 472 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 124 196 242 249 2032 197 1940 445 427 315 622 306 189 117 150 68 153 330 252 219 172 168 148 152 172 528 98 342 289 143 547 256 161 307 151 255 211 178 179 245 344 249 259 154 553 276 149 472 178 341 242 279 204 523 194 113 77 378 137 194 1414 2427 165 208 255 236 197 358 338 220 307 1165 239 204 626 313 170 211 263 217 139 212 228 147 264 337 625 326 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 327 111 469 515 93 143 529 330 92 400 184 242 111 58 96 120 113 160 297 291 195 242 86 122 198 76 259 481 157 243 372 152 180 144 76 514 278 78 125 128 276 221 70 150 155 112 268 402 128 67 177 317 217 129 174 173 103 91 206 204 267 151 388 312 238 69 114 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 79 71 65 146 176 140 87 68 112 90 56 182 122 102 182 145 115 103 85 178 87 80 145 124 153 187 85 81 61 114 137 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 88 124 56 57 77 65 67 69 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 83 220 171 84 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 1983 1300 62 115 70 168 59 92 69 60 55 91 63 114 90 71 65 105 112 1376 1735 70 72 66 77 947 153 63 52 70 83 87 133 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 89 102 161 87 56 221 60 87 63 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 513 441 973 953 6550 250 4326 469 356 263 73 193 155 93 145 122 273 395 242 473 397 109 473 175 74 521 113 471 282 178 512 223 112 323 426 366 295 100 115 89 247 348 206 282 155 174 162 310 245 374 217 139 236 196 111 607 165 246 3681 6152 269 115 250 347 156 209 99 247 189 3861 432 212 430 495 172 276 168 396 592 156 1071 182 145 152 220 637 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 582 143 958 456 334 405 156 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 2068 993 3942 3129 926 891 772 940 2279 1167 844 6075 3499 1413 4990 1498 2655 759 4111 4868 3745 701 2138 3847 3570 2021 1591 1480 772 2413 1778 4099 2377 4421 836 4724 5496 303 3841 4510 1508 3745 2923 5796 819 5823 2536 1856 2248 2252 1440 5114 1741 747 2449 4414 1977 833 2043 4186 415 1080 4647 781 2691 4508 5126 549 584 2224 1074 563 5479 3911 2218 886 4155 5220 1424 5239 1151 450 3807 2814 846 731 707 779 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 3118 10501 5586 6218 390 6142 407 6242 7153 7168 6338 7582 4950 242 4895 2647 5078 9434 9447 9399 7124 9629 2337 4202 2821 6312 2251 6196 6428 4566 6055 8558 483 4093 9440 3255 5277 9685 4751 4770 6425 9346 605 7766 6465 8106 3982 6716 346 8823 6544 4057 7295 6245 399 11302 1881 9290 3575 3923 162 410 7937 7166 406 3223 9571 10277 7200 6982 6431 223 9786 3234 7038 9616 10488 4280 9432 9563 1456 11319 3817 3151 11053 6347 5927 7146 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 9657 100 908 85 5430 6020 95 104 7760 6929 155 5205 6385 4539 6009 5364 7809 72 66 3966 75 218 6260 142 88 6486 5052 10411 7306 92 79 100 85 7014 9303 4260 91 7989 9535 7594 224 90 71 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 98 58 78 110 116 153 89 92 63 98 74 66 89 107 102 100 70 110 92 62 119 82 116 76 66 76 114 107 76 98 76 132 54 138 72 88 175 186 75 87 77 60 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 367 1691 867 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 377 282 390 423 3260 205 1171 672 606 753 420 605 326 112 339 104 345 155 476 460 452 391 210 199 195 1500 123 424 253 90 902 1110 263 233 135 152 397 212 261 202 614 638 238 431 553 479 186 617 269 1024 232 224 529 638 283 450 128 427 62 211 379 2027 609 95 218 315 441 701 565 389 355 942 583 297 370 333 275 419 229 561 108 387 341 103 374 809 1073 341 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 1198 5809 2042 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 521 299 1171 844 363 1047 2283 10769 7707 4503 6818 749 122 3105 322 601 397 81 248 198 103 607 467 1898 11022 457 794 362 447 2024 378 392 550 167 549 1088 102 2145 2645 1000 83 368 339 6892 4783 520 3456 243 9687 571 500 1047 7807 366 126 323 337 314 976 991 180 224 236 743 230 218 2527 1105 590 334 406 8864 212 78 536 520 375 381 203 904 638 194 5206 6283 414 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 64 73 54 123 354 320 87 109 171 163 74 128 101 88 246 211 139 121 57 211 492 354 68 407 264 83 59 163 74 54 186 351 103 281 160 78 133 98 96 100 161 266 218 72 101 65 74 163 220 105 216 62 146 249 285 105 85 97 55 266 104 131 166 92 71 198 301 104 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 129 241 547 185 1852 211 1460 1745 9389 6269 4169 4966 182 86 1998 287 259 73 378 65 1274 9043 106 597 258 158 1439 261 181 242 142 110 254 1428 1690 504 97 147 6124 3072 212 2834 108 8056 428 141 542 6241 249 90 68 245 127 292 1184 2108 61 154 112 277 181 114 2024 891 404 897 69 160 7853 136 201 363 139 172 347 159 140 4311 5118 299 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 91 81 135 5339 4623 105 68 119 130 79 86 76 79 97 65 182 105 103 136 196 105 71 112 95 89 89 61 181 92 139 80 100 126 98 64 76 82 61 88 3768 6301 151 106 71 79 181 104 128 112 2710 129 96 60 104 110 100 110 71 98 124 64 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 57 5822 4073 112 77 119 77 93 75 88 111 67 140 60 4611 6611 56 3020 90 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 401 416 917 536 6316 437 4167 2473 13740 10064 3244 8475 312 195 3300 193 285 409 148 101 94 398 461 396 1525 13935 121 819 446 203 2040 556 527 223 172 311 520 367 2216 1744 1067 162 335 7015 4394 292 3330 572 11810 478 205 1322 8207 608 131 102 417 157 1101 4336 6978 78 368 625 541 225 749 2815 685 848 2900 109 266 8436 270 67 254 634 116 319 845 665 411 738 6390 7193 486 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 105 163 279 774 323 584 383 109 104 2569 2376 223 70 1597 80 159 85 101 72 63 169 950 400 88 474 333 104 423 81 110 138 69 132 358 1106 1253 358 85 154 109 2511 2004 133 746 118 308 92 251 2181 108 76 106 194 137 286 580 734 152 238 114 149 69 1095 424 323 342 231 127 355 161 167 145 128 168 167 1714 2463 151 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 58 92 75 102 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 182 61 165 189 257 149 773 167 58 119 256 178 62 118 97 87 93 501 220 207 184 122 109 125 82 67 233 89 76 111 93 94 66 71 975 53 89 166 150 74 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 76 63 691 458 311 1548 1147 263 949 409 144 1498 223 69 243 143 93 811 537 363 106 1329 140 910 122 511 780 63 330 62 345 815 124 58 736 818 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 60 84 68 76 62 59 80 109 79 53 106 60 56 57 77 52 62 92 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 141 119 68 71 107 53 67 93 96 87 81 79 65 65 71 72 161 67 90 77 108 79 62 82 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 2858 77 85 119 110 110 68 60 119 585 1355 70 1083 60 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 130 97 82 140 59 78 69 404 199 144 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 90 123 187 145 5206 161 4686 197 299 214 196 226 133 199 95 81 513 198 107 156 67 418 227 156 181 904 61 117 292 94 76 397 814 90 290 202 307 242 129 65 347 261 453 80 397 182 1133 3567 143 62 61 355 181 334 396 2278 144 77 178 128 456 109 197 194 57 149 102 214 259 112 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 94 57 59 136 81 492 85 93 80 118 129 56 71 86 185 100 99 95 71 134 80 490 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 67 68 55 75 74 336 85 58 139 97 54 54 76 152 311 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 117 72 377 158 61 169 145 164 219 205 106 86 135 108 137 66 125 84 279 51 178 79 135 184 116 86 80 112 184 145 115 117 95 163 59 154 195 142 133 167 186 67 62 209 88 123 134 116 131 278 116 212 86 136 233 91 88 104 71 203 207 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 166 72 83 85 73 91 70 127 76 146 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 309 1093 649 481 3737 2463 3555 4003 4446 3063 2824 774 1099 543 432 625 1358 3339 621 444 621 301 485 218 6650 349 4482 2486 722 4438 3514 178 317 1315 331 982 488 553 433 2145 2653 151 244 3307 821 624 3644 110 3554 2220 292 2751 2657 54 2022 223 1606 472 1021 578 2391 404 2109 349 2900 1384 1372 2183 1882 998 726 353 3844 1337 2019 290 1885 316 753 229 419 1308 2192 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 426 337 794 609 5461 520 4924 261 247 248 130 171 133 149 133 174 319 370 930 405 374 193 598 198 123 121 216 572 336 252 267 782 197 414 450 319 223 113 132 128 93 1552 275 229 266 227 283 199 73 199 108 364 169 189 281 726 151 585 283 234 2467 5451 243 312 334 334 752 152 144 230 172 2692 337 167 223 455 1307 261 163 344 877 138 927 211 206 228 292 320 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 100 118 70 67 60 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 117 260 104 87 249 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 404 431 1146 584 5822 655 2497 293 299 172 927 241 821 119 223 493 641 296 537 376 84 632 457 257 338 271 992 659 534 380 311 120 380 690 241 516 174 140 425 342 192 167 769 727 273 274 501 217 790 548 389 293 121 451 413 425 418 483 640 2299 611 755 132 231 772 142 351 524 426 1739 934 259 506 494 588 488 379 483 481 380 679 381 76 245 299 588 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 294 426 368 436 140 274 251 142 321 148 331 113 113 183 385 591 301 272 112 152 263 75 429 129 275 114 159 322 589 108 204 153 318 148 137 262 604 328 328 119 233 394 243 247 114 242 218 498 114 368 181 257 68 396 109 183 633 153 251 266 273 430 168 275 330 465 214 179 343 196 340 412 153 148 199 402 402 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 272 219 362 422 407 74 480 858 687 451 528 274 60 326 98 254 228 597 758 530 133 164 249 208 1264 131 587 318 177 478 608 145 331 128 392 499 150 263 266 441 761 146 407 551 461 194 814 136 663 290 400 383 494 159 457 164 300 164 323 587 228 127 443 519 296 337 527 498 524 367 676 199 483 437 286 754 179 238 328 263 222 403 613 270 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 4671 10903 4408 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 70 109 78 67 156 107 139 60 96 94 93 58 186 88 71 88 73 122 91 85 51 96 91 80 64 68 77 157 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 3733 3969 3538 5211 2185 3762 1451 4826 3494 2702 2758 2901 1933 169 2455 1584 1821 2893 9551 5668 4336 1264 1527 3677 687 7299 958 5386 2810 1374 5941 9256 287 1112 1215 1710 5599 1587 1300 926 4611 12640 274 2949 3432 2362 2119 3914 634 2958 1702 1257 4388 3053 398 5310 885 4033 1342 3435 1481 2150 3369 1327 457 1923 7059 1717 3831 4331 4789 951 2929 1855 1747 3520 6169 1577 2606 6150 1348 3595 4269 2315 1939 3067 5548 3638 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 86 110 107 80 93 147 119 74 68 103 63 63 105 75 201 66 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 187 137 111 138 132 227 83 112 63 58 178 114 132 112 135 169 177 144 127 87 78 60 275 52 169 75 80 148 201 163 178 124 232 105 79 183 351 183 244 131 152 162 79 105 141 249 66 179 119 112 136 158 105 142 135 103 187 138 152 123 133 208 246 180 83 172 106 195 68 193 112 228 122 124 122 139 75 126 91 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 296 110 495 278 121 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 104 174 161 86 63 66 56 98 69 54 59 86 57 76 58 78 66 58 97 172 71 64 59 76 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 7558 11295 15267 14618 8982 2973 8409 4639 5135 3339 4784 3154 2643 297 2196 735 1949 13388 3900 2976 1807 944 5520 2846 1455 7293 866 5848 2562 1580 5057 3239 729 1854 14073 1532 4194 974 1405 2209 4112 3924 870 2422 4562 3119 1337 3997 360 4775 3349 1960 3292 3846 540 2105 1624 15246 1137 2732 2994 10401 2123 2419 477 1827 2623 2725 2223 4246 3080 8480 2635 1352 4355 14928 2006 2075 2780 2537 7136 1142 11520 2302 3773 3477 5148 14748 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 65 68 99 99 969 532 215 190 166 122 148 100 86 102 79 57 64 266 91 218 115 68 75 66 77 79 114 175 174 146 169 63 100 170 103 60 146 1034 61 79 65 105 58 86 411 55 137 89 57 61 77 72 59 92 105 180 241 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 895 84 95 57 80 76 84 56 101 76 61 63 78 101 784 1778 56 714 76 65 72 100 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 80 69 64 63 83 75 58 86 83 69 88 68 78 68 59 64 70 60 69 64 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 81 407 133 314 243 363 251 293 251 101 87 320 240 173 78 65 501 246 134 68 226 319 232 195 65 73 117 126 326 250 233 137 408 310 87 268 148 217 245 80 315 597 215 140 186 302 163 91 147 285 258 220 362 243 229 113 218 193 311 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 1422 1114 2873 4388 2282 3916 15948 13432 4739 1986 1373 1629 379 1128 2224 14273 10779 7601 1255 2033 874 18333 424 4360 2417 679 3897 13134 9898 1961 8448 581 863 1286 6241 15513 10321 4276 1920 654 16077 13039 2063 10577 5839 3758 10292 950 2759 697 2882 8533 2007 7852 12860 2125 3500 4196 13212 8102 14900 1822 10178 10686 4298 10743 1303 3069 304 2809 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 66 81 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 56 74 69 300 126 119 61 60 88 99 71 69 76 76 65 253 143 76 184 68 118 178 268 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 60 151 75 345 594 95 131 92 60 78 135 151 68 156 71 631 595 127 533 134 92 207 86 109 105 87 79 129 143 92 109 96 84 87 69 294 98 86 84 120 274 60 101 114 124 160 101 61 78 112 120 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 81 65 61 90 133 110 62 109 70 69 76 61 95 56 85 65 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 52 213 400 1154 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 106 95 66 71 102 76 75 156 124 85 61 93 65 71 127 98 74 135 62 94 57 52 61 67 88 68 82 86 112 72 73 141 113 63 58 67 67 109 62 67 111 54 81 76 75 75 68 61 148 61 55 69 99 166 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 101 79 67 154 78 53 72 64 134 109 70 112 62 95 149 59 66 70 129 71 56 72 58 78 79 69 100 116 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 84 60 69 54 73 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 271 207 398 680 4336 284 1232 431 592 534 454 319 310 376 72 212 379 1121 886 610 165 199 189 937 96 522 316 124 507 1419 316 262 340 297 51 179 232 513 1135 75 757 454 252 136 688 482 301 280 486 414 1043 139 383 118 191 5648 614 254 343 1243 349 619 364 140 989 273 575 272 998 394 252 938 176 432 160 379 559 370 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 82 52 77 75 557 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 757 13504 213 15338 15255 12553 16233 13486 4572 11892 2227 7616 10812 7442 5157 1921 6167 17478 2645 15132 13851 4388 17001 10204 7638 6922 4743 6072 9860 8759 11969 6662 14147 13331 3990 16054 51 11560 6929 8345 6242 15896 7355 1681 4464 3957 141 348 5907 12287 6016 8904 14101 10708 8222 76 9549 6230 14604 7914 8564 3283 7103 73 2520 16314 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 125 189 119 139 1604 639 616 87 265 297 267 161 239 74 258 403 65 116 69 1399 692 158 114 74 78 1168 77 56 137 75 73 691 79 79 67 153 66 70 1052 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 74 654 418 405 619 299 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 280 239 185 336 113 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 90 129 94 59 68 68 55 60 69 90 90 94 89 51 78 94 165 57 68 76 65 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 132 111 329 302 196 250 264 217 787 384 294 130 292 182 253 425 360 271 163 202 141 206 476 57 449 163 110 391 338 244 185 134 172 328 178 183 373 400 355 313 425 500 388 74 330 121 186 343 189 275 468 193 301 156 141 116 310 176 135 254 122 398 220 576 559 312 430 121 317 149 218 267 243 330 149 256 214 169 210 434 680 215 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 593 397 236 749 335 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 82 57 52 82 116 82 59 62 66 53 60 58 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 647 336 318 750 237 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 297 250 96 160 97 64 165 84 187 164 79 203 78 242 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 69 93 74 294 116 155 136 94 126 80 92 75 102 108 79 95 129 84 69 92 61 178 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 80 52 55 87 76 79 67 68 64 72 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 78 61 84 67 98 70 93 105 58 92 58 84 110 76 79 69 70 55 84 55 67 89 65 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 5493 10671 16032 13732 1882 17173 1237 16922 19605 18484 19031 16091 8609 1698 12679 3125 11637 15990 16975 11825 6559 11217 8636 4949 6723 12707 3676 14216 18689 6876 15406 13742 4840 8156 15360 6339 13586 11831 6228 10984 16804 12636 6488 7535 18135 15278 5975 19015 2808 19354 15403 10867 15305 19043 3916 17419 5272 18420 5180 8368 1249 2740 9468 16605 3781 9235 12977 17822 15008 18819 17281 964 11564 6220 18018 13429 13226 10222 13736 10225 4779 15946 11922 6848 18553 16463 17832 16581 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 141 104 107 74 79 72 179 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 62 77 140 66 88 60 66 54 55 70 83 61 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 116 61 61 237 112 244 55 160 142 188 61 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 82 81 92 73 79 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 94 165 165 227 112 209 62 238 67 119 162 155 103 165 94 220 163 111 225 229 122 86 171 116 291 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 968 689 549 2235 805 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 630 423 76 82 67 129 71 64 83 72 71 425 1130 67 67 314 90 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 124 116 112 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 63 70 76 109 99 59 56 66 69 62 77 57 59 57 103 80 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 159 164 135 429 147 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 148 76 184 80 74 164 112 71 95 63 135 154 82 169 54 111 67 83 135 73 128 67 167 77 69 114 101 55 172 96 84 69 72 165 93 121 145 86 66 57 65 61 155 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 59 89 125 198 202 235 94 81 182 141 79 61 95 143 125 89 200 215 86 72 208 113 253 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 230 115 149 397 101 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 110 162 85 137 304 182 79 97 155 127 100 109 148 95 95 137 100 72 96 167 77 153 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 1352 5863 2043 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 471 236 231 985 343 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 61 55 76 72 148 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 171 141 81 58 69 79 66 147 93 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 90 94 183 130 67 82 73 66 94 66 66 113 68 162 88 123 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 74 74 87 157 67 61 62 52 60 87 52 73 85 55 55 73 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 77 222 84 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 73 428 104 68 249 74 75 97 104 131 163 235 211 101 175 742 69 131 221 170 120 80 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 653 838 112 1171 858 895 772 136 957 709 590 1175 205 806 831 727 627 1199 932 3909 94 2089 635 82 695 2102 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 442 425 390 620 399 99 163 580 190 489 99 688 141 132 131 340 469 255 224 151 192 102 347 80 392 149 348 481 295 500 632 111 144 209 438 214 183 135 433 477 134 215 77 209 512 727 387 70 66 110 218 227 486 242 138 142 536 527 258 128 77 428 168 148 110 107 534 184 89 195 77 195 412 100 96 402 120 496 234 205 637 762 474 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 1018 1210 1347 1212 1656 1217 1202 629 1352 937 906 1599 833 1045 1457 965 939 982 875 1334 1130 1096 1183 965 1072 1157 936 933 1433 1033 1454 975 966 1321 1134 1149 1128 1096 1026 1383 1106 1041 1058 1375 1772 999 1414 1582 1352 1031 1433 954 1141 1104 1499 907 984 1403 954 1167 1078 1243 987 1052 838 907 646 1235 1328 832 943 1260 1208 915 1114 1232 786 985 869 1174 860 990 1057 966 1010 1288 757 894 1045 980 1299 1042 1793 1123 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 99 106 155 63 75 57 57 68 67 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 136 145 83 118 71 160 65 85 139 122 112 99 81 57 112 169 264 93 141 170 257 240 214 108 116 144 103 155 116 129 207 103 135 80 74 130 65 110 97 165 268 88 108 59 136 215 95 123 146 295 73 74 110 60 167 108 101 99 90 334 68 234 238 134 209 81 98 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 326 1356 612 791 6788 2181 1145 5015 1913 1177 1349 2302 613 1081 878 309 415 620 407 891 1219 2129 993 377 1641 618 376 342 2447 243 2452 1286 557 2123 2228 709 515 946 188 634 1830 390 256 1219 2855 994 995 3712 620 376 2516 423 1356 887 649 1351 354 2058 306 1926 694 2406 1344 654 313 4348 10099 779 1145 363 346 2067 3475 1569 1491 1186 6546 417 427 1215 1129 962 1936 504 298 660 160 1210 456 321 2491 1928 2989 1612 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 447 801 405 797 334 620 465 671 472 839 402 558 259 286 694 484 434 442 399 874 431 1118 720 793 722 760 353 665 744 870 370 215 917 836 527 504 768 799 596 769 767 561 422 550 1226 482 748 797 1062 493 496 273 340 222 792 279 807 671 893 550 686 786 190 1295 807 396 200 281 706 806 508 594 582 292 737 342 207 530 219 881 483 277 365 345 534 521 774 477 649 915 2205 956 972 343 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 60 158 122 91 67 80 65 85 69 193 161 58 97 61 62 109 173 173 88 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 138 120 90 65 68 123 72 63 134 53 83 194 75 76 79 176 163 75 77 111 153 52 115 56 118 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 306 242 397 320 128 178 135 333 255 196 221 303 107 367 221 295 210 248 286 220 247 327 172 241 203 174 105 331 180 61 247 222 173 172 207 379 91 244 445 234 236 199 278 373 268 369 283 373 285 346 69 266 239 364 213 363 241 194 205 81 292 158 149 174 102 237 182 208 261 360 236 200 399 234 262 301 192 85 207 244 225 340 96 193 327 183 322 220 326 283 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 199 217 175 232 172 81 197 231 178 247 75 97 258 203 123 219 169 314 251 352 163 281 262 283 162 211 305 267 214 135 289 189 362 297 418 220 209 288 483 197 231 230 434 232 353 303 258 209 271 324 226 184 296 136 195 233 208 279 258 308 133 303 313 109 270 208 248 289 187 505 155 199 138 246 129 307 180 75 237 241 91 154 255 242 241 271 595 232 398 211 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 1992 4869 3255 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 168 148 197 224 315 114 68 396 207 201 118 140 184 225 131 179 132 178 105 223 237 218 133 147 159 203 192 184 132 68 172 194 136 147 227 101 206 250 101 214 203 167 198 109 162 170 253 157 143 90 124 92 169 54 185 159 162 98 118 106 51 238 248 262 411 129 132 219 203 151 137 96 156 160 240 217 167 157 127 113 153 188 187 214 114 212 194 250 174 171 139 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 65 63 75 80 101 99 51 80 62 69 94 76 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 141 108 101 82 1038 182 180 1422 139 116 235 124 208 60 452 159 140 96 189 182 80 100 305 432 74 175 317 244 477 130 95 446 339 101 241 87 371 144 145 91 101 84 89 137 167 264 359 64 173 74 70 366 100 145 162 145 935 189 197 118 435 317 99 95 468 65 113 313 363 233 375 658 200 450 250 371 93 194 494 297 258 97 73 287 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 665 804 743 782 697 354 752 954 548 1130 245 296 770 667 471 729 283 463 954 1210 611 642 792 488 470 555 1087 309 1018 715 373 1171 1029 524 872 934 673 675 758 582 728 1012 1136 497 423 1027 859 404 956 538 677 747 728 356 755 879 628 987 304 1038 349 377 659 714 655 687 703 905 744 912 1057 800 681 678 918 912 548 1015 881 625 655 563 956 845 410 1043 1076 1182 993 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 1100 1375 3173 3084 11601 1285 749 5596 2321 1171 1088 2750 256 316 2902 1412 1143 2066 553 1704 704 2172 2255 1353 741 1421 1096 1129 2634 637 2170 1151 1142 1685 1537 1203 2432 1110 1346 2878 1140 1222 1341 3096 2720 2472 1906 2856 2895 791 1632 1215 1727 1614 2501 366 1470 2498 1271 1582 1080 2643 169 1592 1533 5540 14049 1593 1016 1273 1304 1215 2576 1174 2286 2705 6890 1280 1780 1270 847 596 1167 1535 1130 2377 916 1270 1472 940 2506 1604 2835 1523 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 51 63 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 280 281 772 649 628 433 884 488 265 294 131 389 886 736 481 434 953 473 771 681 457 430 690 414 373 789 824 572 110 781 538 495 1152 157 80 759 772 525 826 815 409 446 465 334 372 978 694 347 650 603 276 525 85 520 870 710 350 282 600 275 1073 343 756 1234 939 522 915 489 731 1177 530 338 398 220 497 523 657 245 474 352 274 729 386 544 496 608 828 336 501 924 473 211 191 324 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 67 68 102 6138 212 2325 246 138 122 203 113 461 57 60 63 336 330 146 278 191 53 107 66 123 514 110 292 129 276 136 64 187 264 161 88 2176 6044 279 406 141 140 97 110 3005 133 217 74 60 258 198 391 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 52 103 73 83 102 58 64 108 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 151 569 366 69 62 113 95 76 99 70 65 54 63 92 148 224 74 96 352 70 54 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 60 63 382 785 132 579 129 173 87 274 118 206 226 245 404 724 993 466 150 574 207 85 199 116 382 156 509 555 197 417 199 762 298 148 512 257 214 397 162 126 172 83 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 2547 1995 3724 1175 3443 942 6228 4331 232 243 563 573 4816 4738 588 2601 2042 2454 3549 2022 3647 262 1294 2217 3790 4847 2191 2415 292 4917 433 1179 3567 521 1028 4000 3044 1901 1667 1533 7846 1493 2810 513 269 1791 1211 357 669 3453 475 2160 501 2029 1429 5168 812 161 4562 539 2777 2080 4564 2486 1896 4993 1066 3115 669 9021 2601 421 1742 3334 2481 275 4017 4109 1960 929 3610 4055 468 3702 2581 1234 2160 5343 2268 2179 359 1153 179 1188 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 185 85 105 239 337 137 177 270 189 157 104 192 85 97 143 71 165 74 96 171 73 73 100 244 80 110 84 85 258 132 112 106 71 97 151 83 133 75 178 128 138 172 139 217 87 129 119 141 65 99 147 207 85 95 88 106 123 116 229 245 77 83 84 57 137 108 102 82 151 160 113 64 114 97 76 77 137 68 69 153 79 92 104 212 135 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 845 446 68 115 75 64 59 90 57 58 100 70 74 133 263 751 125 349 82 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 3107 2436 1404 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 77 80 159 97 59 72 74 162 176 225 160 71 78 80 64 77 74 105 67 98 97 85 58 98 119 69 73 65 65 112 54 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 5592 61 727 61376 235 89390 94611 123434 35816 195 129 61 116 4745 110633 365 1741 60 138266 105585 81287 88382 129581 54 92 7355 74 140 1804 79 84 10783 128361 64 391 39405 486 68139 75457 13119 139 8962 46251 93668 3596 79 84 706 54052 57 65 109753 3273 17418 13667 22009 201 117 54 110189 2276 116935 85 8910 371 3854 7390 19794 26688 11020 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 105 133 57 287 86 88 61 120 101 66 62 128 83 62 120 146 62 91 137 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 4995 429 10133 7643 220 1549 151 2347 1975 913 1427 59 5916 9651 1940 5937 3319 5510 1095 523 3371 2073 107 2851 8144 2944 3463 3163 2752 1942 4638 3023 1327 3127 4924 1368 4483 10452 69 3321 5031 6372 747 5139 2592 768 5268 6393 1563 2940 4224 7006 5587 6919 1496 4357 1018 3771 459 3021 8508 293 316 3104 1593 4457 6074 939 92 686 2913 7349 172 4148 5431 2265 624 693 6538 3783 4296 2893 126 6246 4903 726 548 664 4506 1202.5200000000 103 4506 9 7 1200.5800000000 1203.2200000000 2.6400000000 55 7941 1.0000000000 1 1 1202.5200000000 70.8571428571 7 17 70.8571428571 False False 57 67 75 53 68 101 75 4507 1206.1600000000 103 4507 96 87 1205.1000000000 1207.3500000000 2.2500000000 56 7940 1.0000000000 1 1 1206.1600000000 192.0000000000 87 100 192.0000000000 False False 144 216 225 98 148 106 194 170 160 243 127 225 105 139 153 188 109 120 153 172 145 384 200 228 200 299 116 224 218 265 166 112 300 224 87 87 314 235 206 268 195 164 158 83 434 167 141 379 203 128 98 311 68 242 231 223 213 143 113 332 279 63 219 245 128 206 85 89 266 161 146 74 220 147 116 202 67 170 208 217 154 173 322 487 300 342 119 4508 1210.3300000000 103 4508 16 12 1209.2500000000 1211.0200000000 1.7700000000 56 7017 1.0000000000 1 3 1210.4200000000 340.8094061814 12 100 389.8333333333 False False 179 405 455 77 66 79 88 1381 1257 539 71 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 65 136 78 86 68 61 87 121 55 70 140 74 93 63 76 112 57 112 66 77 80 56 98 78 77 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 114 84 86 220 108 214 223 293 181 103 117 120 79 77 118 131 117 82 95 150 89 384 147 150 229 61 157 161 140 60 659 116 200 130 80 333 64 134 104 447 106 64 145 258 109 68 377 173 100 82 57 124 73 80 117 130 107 173 150 88 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 83 217 74 156 283 134 69 118 70 59 462 198 388 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 451 163 868 1042 982 292 179 161 364 708 676 386 1267 1216 1286 1089 1556 1045 1020 822 354 507 510 258 780 1291 364 1554 1100 391 147 518 1245 163 1216 942 425 902 1079 855 1083 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 20900 20015 40332 41457 32697 30544 27859 21680 31932 24298 23090 37017 18789 18043 43542 23364 20867 26493 20495 39339 24082 25373 31239 20125 19098 31263 22428 19815 36970 25913 37703 22192 25156 33069 30801 33671 25935 26898 21002 39672 25389 20345 27841 37704 37518 39264 44560 39971 35272 25232 37239 20038 31006 33895 36245 28430 23767 27521 26653 24856 34332 34842 24680 29107 23640 29041 42130 35116 20745 21989 33043 22357 39423 21345 31852 30457 23429 27594 20474 24553 20618 18702 25275 35172 20906 30912 18798 23520 25189 26638 30778 24250 35434 26212 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 54 84 67 1942 423 210 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 2514 12474 5215 3919 1451 24207 725 35153 14774 18679 21544 8550 3533 1007 6562 2503 7325 12361 18624 7793 4399 8115 1680 3563 3498 24889 2820 38597 26573 5687 31578 19321 1375 3567 11115 2465 6957 7201 4386 5486 11362 25772 2220 3827 22478 7200 4082 19160 1604 11109 10283 4435 11287 16830 1082 16111 2366 15455 4585 4271 409 1265 7303 23455 1940 2765 14411 12501 12225 13551 14779 704 5044 2738 15999 12148 21493 3026 10057 8136 1804 8514 3577 2209 11739 15367 25386 16612 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 880 894 2399 2184 7411 355 1609 2580 1263 939 636 1343 1180 1116 2409 968 949 1123 852 2053 524 805 1320 1068 654 1704 911 917 1474 1239 1263 296 1419 761 608 1870 1360 723 969 2357 437 1072 1117 1571 1436 2046 1793 1252 2423 898 1078 1063 527 970 2042 1408 898 1405 1228 486 1536 1180 1540 1991 1124 3450 8055 1234 580 1381 1514 870 1190 388 700 1461 6284 1059 738 870 746 1012 685 1809 426 1745 881 494 1153 1248 1025 822 1511 669 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 1284 1941 4183 3426 8448 6886 1358 6483 7849 4496 2749 5383 1081 475 7999 3476 1030 6990 2354 3813 1085 5067 4311 1525 2397 2640 4759 4247 5891 2210 8321 8336 4399 8119 2992 481 1415 2943 1177 5207 1904 5705 4605 4437 6594 2480 2837 5334 9186 2497 2642 1606 3891 2031 3438 191 4311 5436 648 3121 2294 2124 152 3319 3951 7135 8386 1290 7016 1304 1180 2966 5469 3854 5153 7726 7083 3369 1357 2671 3846 1300 3133 1073 5465 4699 560 3038 1025 3395 5208 4256 5747 2487 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 113 187 195 91 113 266 258 522 78 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 81 4309 313 3399 1508 1709 1407 585 346 97 157 1217 223 156 288 140 1973 4707 6971 92 4414 1485 257 986 181 131 515 1735 71 683 86 1353 1521 961 1719 1014 948 136 108 203 346 242 3951 940 700 1897 685 250 1580 124 1194 704 181 190 393 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 96 133 274 179 10802 103 8467 94 62 66 134 155 67 114 79 121 110 104 72 139 91 181 204 92 76 181 114 214 68 115 117 136 78 168 282 84 57 78 74 63 89 118 10143 10284 128 185 170 106 248 63 6248 122 148 196 90 223 60 107 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 72 152 145 116 67 73 62 69 119 96 65 57 80 146 73 59 66 138 60 62 71 101 102 72 60 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 70 126 222 141 337 242 159 571 523 415 577 449 134 269 78 180 122 251 226 294 55 129 163 935 102 626 581 111 511 980 76 210 169 156 234 74 186 205 267 319 85 173 607 328 99 830 67 255 189 258 236 465 146 82 116 116 147 130 229 149 282 67 154 362 134 155 269 333 204 223 145 475 87 182 184 124 229 77 130 98 74 408 684 169 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 82 180 138 149 72 1118 126 1717 1817 1238 821 132 103 74 97 86 1890 77 179 2785 1916 1176 1733 1683 91 162 79 263 59 369 2551 111 84 950 83 2145 117 1602 270 188 932 1796 58 185 150 166 927 288 2272 464 462 342 480 1684 75 1580 270 116 59 557 73 226 648 517 245 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 106 98 159 124 8792 234 6462 211 192 299 159 108 101 263 109 116 357 269 256 283 227 52 71 64 91 71 276 173 57 222 222 134 177 114 65 5945 7320 61 231 75 273 70 153 73 94 4818 106 278 100 288 64 74 148 71 162 79 139 188 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 299 146 449 534 359 92 273 117 233 139 175 632 460 235 448 91 243 166 235 555 494 135 303 393 324 165 120 139 63 175 167 364 387 447 132 455 531 86 324 464 352 256 499 584 190 493 205 176 310 178 229 476 315 201 354 287 227 180 161 505 164 329 353 90 449 457 345 205 109 271 208 204 664 277 200 99 231 384 154 536 279 123 370 348 231 181 141 196 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 55 114 58 86 73 102 58 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 3721 5698 7765 9065 2552 9884 2293 11332 5403 4142 6440 5614 3629 3997 4138 1616 3393 5044 9964 8507 6663 4066 3190 2270 2579 7948 1337 13882 7061 2254 14211 10687 6939 4015 6448 3213 4448 3002 2567 4011 11557 14439 8131 10078 10876 4988 1463 8000 5249 6046 6674 3206 8319 5836 5028 8819 2022 8539 2505 4574 1991 2826 6303 7646 7003 3331 10227 7481 5401 8885 9468 1551 9955 2828 4927 3399 8055 3624 7067 8877 3733 6777 5195 2248 6486 6344 7722 4826 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 50 63 73 145 85 83 59 61 80 78 82 51 77 97 99 65 104 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 1044 1949 1576 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 64 64 71 98 88 93 73 82 81 85 70 64 100 85 68 54 67 73 57 56 68 79 80 66 95 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 451 285 383 378 136 71 97 59 125 156 89 78 79 146 320 165 303 245 86 99 82 81 103 145 88 82 218 333 193 161 85 103 53 85 121 136 119 112 66 65 72 57 133 82 141 96 76 230 108 103 95 123 118 198 96 279 123 144 324 70 126 77 123 580 728 138 213 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 107 334 328 2159 654 1015 427 726 654 68 191 157 54 520 752 92 206 300 146 330 793 234 1296 2675 152 1144 1366 369 149 442 274 231 169 831 59 519 81 294 535 677 278 151 595 82 606 310 66 61 92 1272 155 1090 178 116 816 674 1365 401 202 680 285 291 696 496 1060 116 858 102 195 465 146 321 517 390 253 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 11951 6531 250 219 126 108 51 190 65 100 131 84 70 64 77 509 233 68 257 67 58 71 157 57 100 77 78 86 144 241 226 73 180 98 65 136 81 81 68 2853 11047 74 144 68 109 97 5110 67 138 67 67 65 59 195 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 68 57 84 53 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 102 186 136 173 158 1904 155 208 228 344 334 2033 66 64 76 128 76 77 146 171 166 211 87 204 167 212 98 206 662 229 338 371 255 359 95 77 158 260 133 186 232 171 155 174 303 58 116 522 161 153 438 99 134 81 172 177 253 207 141 98 91 308 165 107 67 154 864 161 100 106 142 977 235 127 157 81 420 143 70 120 69 213 133 180 135 160 221 271 726 1078 139 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 302 315 652 819 222 407 219 465 866 552 922 718 341 364 526 124 126 599 925 953 733 102 318 614 263 841 122 701 544 207 501 751 455 536 323 819 503 250 299 387 593 683 733 684 1195 511 116 796 558 532 743 503 590 620 531 676 276 481 343 1306 186 277 451 486 739 683 998 329 434 903 682 116 718 366 982 235 690 620 306 690 506 174 680 500 381 296 546 472 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 57 114 67 59 88 198 150 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 698 496 1006 1415 200 1128 175 846 921 539 876 1676 1319 82 1341 837 2137 478 1208 3117 2400 610 1193 964 1188 1019 1499 757 1450 1017 663 2184 602 1644 1767 997 980 1098 863 101 2530 757 1503 1191 892 712 1513 2396 944 947 129 800 740 415 1638 1420 74 265 2755 930 193 1645 1088 482 1549 952 62 3169 1693 792 255 539 2266 749 3079 740 52 760 876 758 746 512 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 308 246 162 369 119 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 594 289 699 776 102 1374 129 1688 3012 2465 2401 1739 820 378 1194 635 1264 407 1991 1125 849 373 698 590 886 4161 658 1862 1482 1028 1910 2595 550 1933 397 1554 1109 358 1237 1071 1024 2349 763 1012 2001 1568 896 3289 448 2735 885 1959 899 2590 447 1716 658 415 817 1020 82 91 1001 1366 678 1811 2952 528 975 825 653 64 1114 1362 3133 288 2146 1841 797 1140 453 509 600 868 560 1471 1693 490 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 196 222 344 333 113 321 519 444 382 202 105 105 66 142 216 913 432 358 188 65 147 865 66 177 118 109 301 517 95 297 227 255 126 136 165 247 1195 106 379 281 171 80 463 323 141 332 213 332 70 387 253 115 125 174 118 94 270 457 74 188 117 199 280 166 446 227 411 172 157 303 171 61 263 68 98 269 243 261 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 1125 762 1226 1823 2187 1865 1475 957 1566 2017 1873 93 1951 1186 2740 954 1352 3787 3228 63 813 1685 1332 2314 1432 2506 1666 1822 1871 1674 139 2595 913 2422 2064 68 1382 1471 1767 991 109 2823 1128 1599 2081 1648 123 1467 2178 2809 1328 1424 131 1287 1046 778 1769 2005 3007 1739 244 2803 1531 72 1043 2133 1131 4310 2672 1348 501 773 3163 893 3420 927 81 1177 1234 1456 1417 876 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 439 367 465 436 223 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 370 84 724 240 689 161 493 718 155 402 332 155 126 529 472 460 369 479 864 147 323 799 64 100 585 166 75 231 572 138 142 70 459 552 404 632 498 253 342 621 118 416 1077 295 779 780 715 142 344 76 170 104 480 185 132 803 389 218 555 748 153 306 843 226 83 71 374 332 362 324 326 479 169 142 85 678 175 538 98 622 345 245 649 288 694 454 136 732 236 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 144 116 581 56 411 86 168 590 165 121 260 318 83 69 61 162 71 411 85 218 289 646 104 226 139 173 255 122 451 140 265 149 291 338 134 104 57 99 364 421 452 116 297 115 118 167 115 95 157 393 119 308 383 173 222 218 125 97 405 218 170 467 404 597 90 97 452 213 395 157 276 118 158 127 138 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 96 89 66 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 256 216 560 645 92 106 94 268 308 194 261 651 282 210 531 93 134 253 321 415 354 115 248 478 297 321 116 174 208 233 274 305 425 123 603 528 215 256 398 401 297 468 294 376 497 122 305 310 165 282 522 359 188 306 214 242 312 251 965 131 205 145 383 484 236 195 168 323 337 70 329 284 347 132 261 329 129 378 405 111 535 366 310 215 314 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 8132 1125 535 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 88 306 165 121 169 277 204 261 153 815 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 1040 85 53 136 85 79 73 55 827 1409 67 882 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 27224 3617 1765 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 523 311 66 582 492 63 268 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 927 675 1270 1430 1031 325 195 353 1350 1390 1047 564 163 144 1333 828 220 1072 472 623 406 454 580 842 229 498 821 607 1604 406 504 330 541 1154 1001 419 610 350 801 1082 247 646 841 1318 507 551 611 860 1000 578 892 505 1019 595 669 159 1051 1029 439 390 403 593 169 446 1326 2228 576 441 294 392 948 440 199 611 763 955 340 679 562 750 432 138 319 658 588 672 634 250 1198 659 271 746 813 560 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 21729 6389 25780 23680 396 1697 200 1495 5536 4140 972 2921 2013 515 2089 712 1299 10790 5438 2718 2259 102 5773 4050 1178 9407 780 2003 1252 900 2068 4543 716 1930 8078 3163 2131 165 1164 1922 1178 4336 1425 3793 571 1835 1089 10833 937 3868 942 2068 2023 1053 923 4783 1287 7703 953 9749 1641 284 1661 1140 1084 2472 6691 232 771 1050 1512 111 3570 1718 5001 5560 3762 2246 817 2858 9419 153 15801 1936 290 1010 919 13705 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 13767 2797 28954 21108 4616 8753 2907 9380 7613 3413 6496 36593 18254 4881 25296 12030 33362 2738 3275 14011 13569 699 11593 14549 21296 5759 14789 10467 4855 24561 16095 4959 8943 13097 4137 11464 29920 418 21254 25936 13963 3186 12432 12178 6972 33082 24738 4616 6641 8855 13542 13430 10954 7786 7508 4356 11435 2754 19909 20763 3057 4757 15052 7756 8347 13914 6813 584 2028 9393 8710 2826 18469 10222 6504 1727 3497 13177 7694 13454 9584 648 20027 17447 751 5831 4028 3081 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 93 113 147 12756 179 10715 236 195 216 158 130 58 106 98 210 176 135 88 240 174 162 195 226 95 79 87 62 205 204 108 263 75 260 190 99 162 196 142 51 114 109 10414 15665 137 137 130 243 135 140 154 142 7741 121 94 169 75 190 133 142 160 87 99 127 119 181 172 144 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 57 114 168 162 101 124 131 174 72 81 193 371 157 192 89 97 105 123 254 346 81 247 179 80 180 57 85 116 222 73 83 94 119 88 184 240 287 116 539 346 120 104 390 64 143 51 113 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 608 608 730 880 443 466 1742 1364 514 680 329 302 476 91 245 513 664 693 540 662 410 306 305 2406 114 487 313 168 530 701 487 986 528 860 376 661 287 346 791 824 446 553 673 570 153 1808 439 1658 529 964 525 553 553 604 166 1119 180 525 544 272 566 997 805 973 336 722 646 661 839 1592 703 639 1050 485 639 362 838 820 350 852 522 641 920 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 114 71 145 79 114 369 96 476 90 311 926 69 163 156 84 170 74 89 101 54 117 68 87 179 125 244 61 377 295 78 460 124 56 54 130 141 88 109 135 170 54 76 142 125 78 469 96 98 161 72 122 64 176 69 170 98 88 517 107 53 142 79 315 82 160 135 110 84 209 150 86 78 85 135 68 81 191 259 107 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 58 172 345 102 327 142 586 626 72 148 72 66 560 298 462 618 91 54 467 85 852 548 80 127 59 286 612 86 66 488 115 140 61 75 665 75 79 84 493 486 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 122 70 80 106 1292 81 1095 279 242 302 269 390 132 178 132 123 386 758 70 317 394 154 144 157 104 257 487 693 129 93 451 405 109 168 61 390 159 256 163 276 493 126 153 101 142 288 115 99 232 262 204 452 549 581 178 150 128 291 1037 622 289 77 207 705 116 322 94 215 226 167 172 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 142 227 384 572 7066 213 2846 559 341 299 271 368 231 105 317 117 242 183 456 350 364 137 103 171 289 517 156 316 334 212 286 326 161 325 142 203 478 123 231 184 297 562 71 301 397 469 112 443 85 294 157 292 173 356 205 289 134 307 241 295 2147 5268 341 381 128 248 420 202 206 213 340 2187 296 216 420 181 413 250 167 400 153 197 408 186 200 250 376 258 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 2704 1731 5455 6416 149 3608 88 5561 5902 3718 3266 7955 4228 1136 5475 1858 3882 2031 2471 5550 3833 498 1967 3470 3486 8414 1786 6205 3344 3152 6094 3456 1788 5816 1760 5372 6895 664 3140 4802 4465 3019 2769 3990 3594 6268 2416 6001 1821 5146 3232 5997 3464 2862 2088 2717 2253 2221 53 3692 6069 102 211 3802 2923 2250 5787 3254 1168 2033 3583 3608 173 4360 3994 5831 1334 2639 4998 2378 5825 2993 732 5546 3608 963 2232 3235 2352 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 77 216 92 52 466 638 658 138 249 528 177 59 250 137 94 592 52 90 95 722 72 71 355 637 501 72 235 143 810 108 307 718 53 447 188 353 450 430 75 68 143 565 588 161 212 162 461 1550 137 141 1288 417 181 235 377 97 222 156 67 52 66 93 1664 182 142 1006 509 612 128 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 67 96 72 90 155 113 116 94 190 69 103 114 93 65 74 96 174 223 132 115 150 123 113 104 112 265 96 189 86 110 56 155 122 194 144 152 115 96 77 123 125 77 88 98 115 58 218 113 322 156 112 92 67 117 79 54 131 64 452 67 249 117 170 70 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 62 1016 3070 1328 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 2123 1210 3392 5216 12236 1287 10251 2094 4062 2490 2694 8830 3894 1317 5952 1235 1925 1758 2611 4834 4271 436 2157 4516 2970 4345 1231 1795 1062 2169 2244 2942 1917 4209 896 5527 6543 703 3161 4639 3517 2370 3718 3624 2961 5550 1392 3052 2615 2842 2756 3893 3177 2601 2550 2096 2213 1536 3228 9255 8545 13315 1918 1379 2969 4929 3215 909 1526 2677 2704 6422 3293 2788 4054 674 2180 3246 1431 4085 3053 532 5167 4842 983 1595 2472 1635 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 131 179 106 227 2568 415 1591 405 557 319 424 244 235 96 184 200 286 118 696 319 278 187 267 107 319 431 277 231 217 350 697 430 121 430 226 363 316 127 263 191 242 582 105 290 446 338 241 291 208 184 300 367 362 112 312 259 210 528 338 1431 2400 531 168 167 425 218 393 221 1335 318 128 777 189 332 193 326 168 297 97 233 260 174 460 507 104 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 90 101 90 108 137 225 250 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 1479 1409 3845 1689 222 58 931 833 565 4241 1207 1398 84 478 281 1187 2403 81 161 224 61 2053 289 1893 684 592 461 468 819 946 232 314 931 5405 679 362 79 1022 2719 1091 62 332 272 1404 930 722 612 60 534 1922 1126 1114 1659 214 134 548 1585 499 841 68 292 1339 195 676 139 89 534 879 797 791 569 1778 1939 136 674 581 91 1591 108 2153 361 96 883 814 3192 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 66 58 186 169 124 96 88 91 95 70 81 139 87 92 117 269 103 72 170 244 301 123 72 104 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 12176 12703 15885 24914 4570 9243 2525 13675 10158 9112 18264 14615 3573 253 11022 2096 3986 10912 6156 5624 3897 738 7292 3518 4745 13885 2369 13984 9531 2542 14284 7268 1166 3928 8430 3857 6278 800 6903 4651 14025 6837 526 2414 28050 11218 3626 9531 1301 10607 5283 4684 9872 23627 701 4936 1680 13792 2657 6108 2436 4227 4513 6403 717 5742 5964 1951 13770 13467 13150 3118 3418 3617 7776 14721 5206 4564 5163 5481 6803 1741 14289 3766 1244 19162 22050 16027 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 64 256 211 157 63 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 285 436 187 236 535 257 535 708 350 398 349 75 379 499 427 188 73 286 311 77 253 340 155 87 146 358 301 52 244 307 111 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 210 231 228 336 70 194 231 294 247 172 259 106 69 159 78 131 172 204 182 139 358 115 124 79 489 273 261 91 303 218 124 215 157 206 159 276 108 103 282 287 60 146 279 204 96 362 65 284 156 219 209 212 113 166 367 200 116 142 216 237 173 424 187 210 245 186 240 245 229 183 236 156 172 115 380 298 191 485 194 300 350 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 75 121 91 70 55 103 67 73 73 76 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 94 87 127 105 560 290 484 157 57 179 68 120 121 99 105 132 161 109 89 487 88 245 279 67 82 89 166 63 92 80 65 71 235 87 122 181 197 74 75 70 140 167 1251 122 256 340 70 533 168 102 92 141 75 72 122 83 88 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 209 69 4915 1754 3942 2716 721 514 2948 727 111 259 548 70 177 64 125 78 3096 110 3227 1631 216 2800 120 116 65 170 426 90 126 230 336 105 2237 221 148 1890 861 306 199 154 1475 119 56 99 192 259 3391 5456 123 1191 97 180 149 1822 248 748 2886 195 175 734 203 256 196 113 211 93 862 1519 130 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 288 1002 721 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 99 235 102 1374 60 1468 1015 1583 2166 2216 143 118 1761 137 407 581 134 346 194 92 881 1383 170 1678 1816 317 2036 575 181 80 327 130 120 210 888 1220 187 87 250 2388 1675 352 1671 186 1564 475 83 160 1967 210 272 166 199 134 273 1656 242 281 389 277 1524 646 176 609 224 1673 234 225 402 378 112 302 89 79 149 1774 2231 301 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 56 103 82 79 120 117 112 129 217 111 195 111 159 97 93 71 136 214 84 104 70 158 189 98 117 105 115 139 90 170 62 89 161 216 56 186 143 61 89 79 106 155 70 72 126 98 60 60 96 138 61 156 84 60 56 99 90 163 118 87 69 84 77 81 130 194 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 71 196 213 357 101 87 103 339 235 149 97 122 71 128 329 131 151 72 193 184 268 134 150 82 95 90 60 64 64 303 254 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 128 77 92 11377 15679 68 12532 18565 982 828 14197 3141 6703 772 135 363 6384 2847 18558 9546 3941 18455 1356 69 90 381 785 7313 8238 1481 1532 16082 14568 5040 1327 462 562 12337 1512 145 4177 934 181 6693 2163 82 1671 12650 253 1194 216 1211 129 238 711 11954 19647 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 221 141 515 424 6398 1123 3754 1189 1151 1090 711 1113 312 317 704 112 281 298 382 364 194 285 266 284 191 1770 83 1494 999 1347 638 620 265 167 299 402 274 376 579 654 661 561 117 1191 519 248 1197 539 1324 388 271 236 1003 528 476 284 274 93 309 2658 3417 328 519 516 512 511 675 714 638 550 4591 226 366 891 96 486 520 182 344 166 441 320 222 311 725 1113 344 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 653 1755 1477 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 1224 952 2101 2484 340 1731 4184 2552 1741 4930 1593 1281 3020 424 1174 1010 389 857 768 1543 1129 918 1771 4843 456 960 408 619 2187 398 2549 1718 405 1623 2203 1175 1946 2258 1977 362 2441 576 2376 3547 792 2529 2334 3767 994 1265 1580 2418 2690 120 488 1115 509 1859 993 710 221 2510 2129 242 2270 1329 1521 1281 916 1504 2917 834 1727 1146 873 985 1673 1905 1139 2058 2019 2812 948 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 116 8338 1395 1632 907 834 1333 982 277 309 434 414 406 228 1634 446 556 222 317 917 416 1026 1240 301 1115 6310 327 353 737 110 465 488 280 1267 537 1665 260 512 2067 1719 329 210 166 1280 5552 189 210 504 119 1392 4742 359 838 517 3622 3933 345 209 2271 887 443 3097 231 5909 877 425 321 76 175 1560 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 879 679 1502 1542 4753 602 3304 2288 1756 1281 1821 2951 1372 558 1916 616 1361 719 566 783 700 673 714 917 1224 2281 593 1337 888 1076 2879 676 969 998 394 803 1845 627 1392 1606 1847 508 941 521 2122 2178 1165 1524 760 1589 1247 866 1515 2127 875 276 528 835 572 1309 3770 5029 890 451 1067 986 386 961 924 1671 1501 2502 968 776 1520 710 197 902 1137 840 590 664 1112 949 871 1670 2223 843 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 171 225 134 226 609 661 464 532 500 518 177 388 118 182 155 474 317 222 146 72 243 183 855 97 840 546 100 641 507 89 196 136 387 138 267 172 481 622 63 171 814 455 165 673 164 439 215 128 405 612 119 357 109 216 146 329 212 513 130 136 442 263 498 570 509 201 142 369 192 420 152 220 346 126 148 156 239 372 576 752 229 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 93 77 83 66 57 53 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 736 508 1232 1211 108514 51219 528 534 402 76 1212 601 240 646 220 655 296 502 418 367 484 478 575 572 744 226 60 313 664 681 496 742 227 611 737 260 633 608 769 616 503 459 251 1189 223 432 399 498 373 715 691 410 355 312 286 711 289 783 82006 99610 330 488 741 361 748 80 348 384 44544 379 400 455 448 300 500 298 410 518 382 873 477 724 341 529 498 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 303 11410 307 17319 2469 6734 16793 514 271 367 147 8839 263 20405 16715 341 17195 92 148 202 275 6859 333 11944 7127 645 4611 374 403 245 10980 17292 989 1263 241 251 227 5717 957 205 421 94 3865 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 365 474 448 404 378 73 295 272 709 581 70 467 202 339 99 90 234 178 151 159 363 351 416 223 329 88 109 130 302 499 119 289 461 236 117 117 268 514 377 104 263 169 243 242 105 288 84 308 439 204 691 194 89 319 103 274 100 124 286 157 169 86 85 276 68 325 252 237 332 372 177 198 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 72 182 176 99 119 71 93 68 78 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 494 710 443 670 310 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 1533 1277 1741 2672 2597 211 4652 3228 2969 2209 3997 1374 331 3191 998 1644 1015 2257 2756 2376 704 594 1662 1432 4713 799 4131 3240 1156 4565 2503 826 1460 479 2010 2521 598 2218 1543 2787 2555 512 1286 3083 3370 1615 3325 1031 3149 1289 1170 2666 3236 831 1623 562 1122 903 1934 2124 1996 948 2151 1825 1096 2584 2176 2864 2370 1723 2433 859 1722 1733 1822 2848 860 1048 1888 1243 723 2797 3487 1284 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 638 276 454 567 253 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 87 69 69 137 79 112 171 67 53 92 95 72 129 62 156 228 68 98 67 102 66 56 100 157 150 202 72 166 100 67 136 58 84 122 101 71 145 123 157 77 70 70 68 128 76 100 59 136 129 185 227 71 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 158 90 71 650 91 156 55 202 112 65 163 274 67 165 122 262 176 82 365 117 118 143 104 103 147 70 248 299 122 205 93 76 114 98 203 61 92 76 173 71 358 92 64 124 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 276 261 114 191 6779 264 107 5933 303 689 467 287 194 224 172 243 484 366 221 197 349 668 431 468 1173 123 237 308 319 216 331 415 372 510 301 350 267 150 406 340 1560 342 137 208 433 453 136 250 288 145 256 478 298 257 479 471 583 334 88 224 647 384 4930 7689 107 551 1347 153 496 1339 412 366 232 4267 261 333 719 322 183 441 178 256 322 549 1949 379 251 1773 620 500 312 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 565 133 275 502 526 212 437 232 269 174 275 86 105 393 317 276 94 309 352 500 388 89 304 341 124 265 82 55 223 371 89 217 82 209 189 254 178 98 135 261 132 277 58 73 106 337 284 243 188 352 128 302 196 252 298 86 67 422 137 75 170 159 164 226 127 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 79 62 887 157 327 101 84 117 285 216 107 131 306 213 201 54 192 223 328 298 213 68 265 258 88 113 88 773 170 130 226 249 114 324 320 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 25106 22669 33450 41362 8763 31027 5040 6951 45782 32525 28905 27354 1823 2216 48868 17696 7010 37993 9427 20910 20210 32354 29665 23312 21625 12057 20443 18815 48510 8947 45853 30910 12860 45777 32137 13937 19145 11421 24330 32288 20275 24190 19645 38143 40509 10381 15716 49087 42073 14597 38058 18151 31968 19389 19682 2447 29499 37041 14048 25776 9638 31509 1920 13430 26430 6539 9834 25206 22579 16804 28994 25452 36488 34037 34338 33413 4905 22850 23170 24352 23199 3027 29319 27330 23190 29375 16158 27644 30245 17940 31637 34460 49916 26313 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 93 990 1423 735 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 156 92 90 131 343 158 207 157 182 277 87 64 63 302 216 178 318 305 69 94 81 115 240 543 86 248 102 152 88 73 405 144 273 189 91 75 81 151 102 330 178 221 128 144 201 115 70 119 66 100 390 648 137 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 143 446 355 348 7057 161 3155 1090 1378 1049 2781 532 374 449 256 263 866 386 426 313 627 262 174 393 1770 180 574 260 206 1202 787 592 852 470 630 341 706 258 639 760 488 982 497 1768 441 81 1873 464 973 765 614 471 1912 624 395 226 1115 207 283 1983 5430 305 301 914 534 331 1255 1494 624 608 2555 645 492 3061 665 474 580 626 320 237 673 367 210 947 1224 2218 1076 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 171 99 133 230 1388 613 1049 664 406 486 207 303 94 306 112 154 98 605 322 228 174 67 720 58 838 594 78 723 621 77 128 279 122 156 75 379 650 100 548 238 180 480 72 382 103 70 331 555 443 145 138 220 1012 1579 207 290 173 564 155 434 452 518 756 192 159 147 120 478 154 203 275 190 97 152 116 448 589 162 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 64 66 72 81 73 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 613 1520 978 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 1406 1199 1326 2314 2241 2852 2469 2207 1472 2674 1105 447 2362 675 1102 884 2415 2088 1656 990 641 1533 916 3743 640 3271 1964 724 3066 2781 632 698 486 1190 2385 917 1534 880 2519 3023 545 812 2637 2408 1124 2218 1371 2227 1025 662 1852 2475 696 1775 482 1215 687 1742 79 1231 1074 877 1180 2143 1521 2096 2372 2297 1222 1082 1570 1027 1924 910 1423 2168 735 1283 1523 1397 1589 2275 3204 1084 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 490 312 124 315 153 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 1076 2128 2281 2365 11499 1848 10533 4780 4548 3445 7723 54 59 3078 1857 1641 1956 735 1869 3563 2284 2244 1652 2136 1218 1340 1793 5747 918 3289 2120 1550 4875 2698 2093 3473 2366 2753 2154 2344 1754 2833 3570 2623 3371 1969 6016 2810 1062 5512 1799 3328 3002 2931 70 2427 5838 2172 1782 857 4159 95 1329 1755 8569 14329 1699 1917 3046 2512 1849 3864 4574 3188 3249 6790 2594 2388 7904 2976 122 2098 2617 3001 2016 1284 2377 2177 1269 3368 4114 6818 3996 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 609 796 1803 1054 91 377 153 169 553 770 549 3196 181 240 1047 1526 1374 750 461 1186 1274 370 511 439 1353 1073 556 1675 606 609 551 397 1084 661 408 1529 2498 1906 1209 949 1434 810 2406 717 343 3016 780 782 1247 625 815 580 466 1488 2116 383 864 955 1388 314 990 1278 421 862 963 186 497 926 2046 1005 334 2272 776 739 462 96 1271 842 2313 1106 714 383 1185 628 389 1101 1773 980 597 2424 879 1058 1250 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 80 104 125 76 119 65 129 122 141 129 108 114 65 89 82 116 75 102 84 119 75 102 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 69 427 410 667 124 275 518 114 64 191 132 123 145 112 109 248 81 84 1066 434 196 152 208 343 77 182 57 107 108 207 274 148 369 201 176 165 88 157 226 120 89 242 110 112 190 161 367 250 360 430 161 171 206 61 134 116 162 300 169 100 153 123 240 133 120 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 64 56 54 88 107 75 80 62 101 96 163 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 114 276 209 226 41480 72 22472 543 540 393 751 318 169 186 195 155 384 248 164 365 82 190 780 80 264 76 123 549 391 335 402 85 330 231 454 230 254 450 155 387 130 610 336 97 591 346 425 205 297 247 688 336 189 100 620 125 184 28584 37416 187 455 341 149 534 604 366 227 19123 186 336 1057 421 254 280 250 223 111 425 267 230 622 583 961 549 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 164 1143 139 64 831 139 87 76 78 90 66 95 116 81 84 155 66 191 72 81 1664 926 148 55 99 127 177 101 137 101 61 107 142 147 89 2142 130 281 58 54 261 141 56 139 167 150 76 62 180 110 76 56 101 913 185 89 342 150 108 519 67 91 71 224 207 197 142 125 163 94 147 123 61 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 709 665 2224 696 21194 2753 535 12734 737 651 576 828 175 124 293 572 597 469 380 577 1084 357 716 635 423 872 549 536 1334 447 967 1807 503 884 193 332 834 686 790 1188 674 475 988 258 476 478 263 1893 833 1214 302 540 320 428 1090 70 508 511 848 629 251 539 97 724 679 11357 20899 472 1702 792 365 304 292 391 540 439 11750 1162 633 952 641 156 283 388 491 645 826 422 1156 615 497 476 776 780 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 685 834 124 1984 793 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 2882 59 506 4567 2118 1500 131 56 1812 104 660 67 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 8875 4011 17643 13876 3387 3536 2494 3073 9949 4546 3355 29708 15874 6352 22881 6734 12075 3119 21049 22647 18333 3067 9475 18109 15872 8373 6852 5880 2692 10988 7050 20159 10301 21057 3624 21847 26019 1241 18025 21373 7254 18442 13717 26163 3274 27116 11343 7965 10243 10126 6173 23211 7390 2601 11168 23541 8705 4074 9394 18795 1742 4436 21861 3037 12187 22623 25992 2114 2094 10536 4396 2292 26660 18346 8814 3673 19949 24321 5999 23785 4909 1893 16868 12871 3580 2834 2337 3151 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 122 292 318 89 164 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 72663 278366 129409 145340 1545 185365 1719 164483 187491 190440 159450 181502 114248 4631 112337 60686 117854 262370 248539 235997 166015 242660 52463 95721 65071 162865 51687 162399 167443 106391 159159 228053 9869 94377 264687 74639 119894 245262 113210 104834 165454 257921 12153 182707 167948 185523 89830 168896 7568 241931 188102 90209 191082 163744 7853 280923 43580 250288 83255 91676 735 1654 188643 188588 8223 74652 252556 275752 188879 183531 167189 985 247192 74093 185101 254840 277937 96964 249479 236029 33668 296319 88797 72180 285833 177514 156819 189736 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 260178 236745 189758 235034 210566 183833 259566 203755 197597 257598 221160 256529 206813 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 73 118 324 51 286 139444 90 145570 98 128 187 60 53 130868 164043 106905 143251 109 99 110 106 85124 126 167 151720 158 121 73 133626 77 56 55 288 323 111 63 77 54 95 79517 104 84 75 66 229 149 55 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 83 67 198 548 69 496 125 109 178 770 118 88 81 61 287 92 61 67 113 194 122 106 77 150 166 175 340 92 180 312 80 127 335 132 151 194 86 261 186 90 196 96 150 78 1267 76 104 313 117 120 178 98 99 528 193 133 804 86 225 185 77 78 81 87 139 112 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 719 937 1141 1153 12395 432 5662 2544 1990 1589 1006 1156 543 167 872 368 664 814 737 749 725 317 467 462 477 2704 314 756 478 417 2508 1699 318 750 420 808 808 293 609 642 1715 832 243 493 1235 1012 538 1815 336 1725 451 614 1311 1462 284 560 204 1128 322 695 1938 9510 586 225 316 873 584 546 1074 692 1093 4783 823 684 1656 921 504 713 928 836 445 495 968 383 497 1328 1642 1224 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 990 749 997 1163 16873 649 5957 1894 1598 1899 1123 1627 829 314 958 231 855 405 1264 1228 1178 995 535 529 518 4147 289 1147 701 228 2479 3074 664 615 341 421 1168 549 687 567 1597 1790 532 1070 1534 1217 512 1759 664 2625 711 578 1511 1737 753 1165 340 1181 167 529 2019 11266 1575 310 599 786 1243 1829 1508 1060 999 5178 1725 810 994 861 756 1004 554 1533 271 1122 862 301 1007 2302 3018 931 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 845 1012 1106 1271 413 2085 574 855 455 500 461 142 520 302 620 838 895 876 824 358 351 512 284 1236 330 810 425 373 2239 1866 247 635 330 784 807 248 382 324 1688 1089 236 623 486 584 501 1200 313 793 356 726 1239 578 243 618 177 1241 258 609 813 152 274 909 616 686 669 535 1117 1023 687 648 903 638 579 786 946 438 482 859 330 575 671 934 1391 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 17665 24123 61446 23767 235226 30472 167563 206316 991077 693701 396542 534802 28556 9896 238494 15138 32999 32897 5802 7289 5837 8294 38584 12334 140084 991435 11799 64451 31212 22177 176425 29555 22171 29698 14567 20596 39332 5990 165321 186800 71133 6524 19399 3531 615912 356813 27066 311759 16295 862343 47853 18706 70690 711154 27709 7443 9395 27179 15910 42958 137704 264375 5631 16291 15519 38533 16315 18034 237188 84896 48613 115232 7490 23077 799628 16824 5301 28970 42549 8873 18701 19410 42817 24790 17324 485954 567338 31279 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 248 355 232 582 2255 118 1273 101 446 104 101 345 305 248 594 350 2215 1392 931 144 117 520 139 157 303 2830 2225 364 1557 1511 383 354 349 662 195 275 814 2973 96 700 554 282 430 400 68 434 478 127 701 479 1679 201 622 212 356 328 1066 1394 123 448 1374 199 386 951 1583 816 393 62 452 284 1953 426 510 1255 154 166 286 410 226 305 814 562 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 10587 14818 40571 13523 141657 18737 52 109243 133797 693767 474990 306722 376327 18497 6229 150100 9339 20396 20969 3430 3917 3093 4897 26137 7085 97352 659175 7228 43906 22081 14632 111610 16645 14215 18726 10371 12099 24181 3438 111425 125757 43107 3750 12542 1775 454581 237396 16369 215405 10253 587199 33826 11118 44569 463563 17523 4245 5645 17002 9751 27686 90444 158285 3120 11835 9708 24424 11097 10564 149056 64174 31720 71208 4041 13926 583199 9814 65 2827 18564 30005 4801 11684 11266 26266 15484 10111 332366 383264 19392 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 186 167 65118 1078 56660 146 194 164 81 255 115 163 74 133 82 96 164 141 273 108 390 1259 448 399 452 126 87 105 233 120 127 153 182 368 142 126 194 201 287 133 72 151 98 127 201 68 160 45434 77260 267 724 213 72 140 311 168 136 174 32885 298 127 87 119 122 190 207 90 150 305 61 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 241 192 547 395 16967 12243 646 1025 732 900 1260 248 123 634 91 288 226 164 139 190 189 178 458 953 80 196 652 134 223 376 190 330 346 149 529 771 438 281 171 743 844 213 415 150 808 325 268 522 1737 232 76 247 94 380 13292 18803 183 241 346 240 703 216 426 8753 193 179 1087 210 260 401 179 141 221 320 126 222 1121 1403 258 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 4713 4869 11269 6587 76984 4077 52260 31495 158766 116022 37742 97126 3888 2135 38871 2019 3486 4530 1528 938 1274 4493 5391 4733 17785 160393 1250 8755 4634 2337 24585 6502 5703 2911 1712 3696 6890 4414 25713 19962 13912 1782 3623 615 81539 51105 3412 40111 6508 139005 5693 2153 15660 96104 6609 1303 1135 5317 1814 12842 51722 84439 1058 7228 5909 2321 8846 33551 8331 11192 35855 1698 3040 96033 3321 736 2770 7436 1559 3737 10052 8060 4440 8209 76774 82693 5844 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 783 320 1228 2062 6766 3477 4985 4184 1331 827 28284 26147 2280 586 17363 727 1516 745 814 972 617 158 561 1301 11090 4231 667 5315 3632 1126 4689 744 844 1177 660 1044 2726 210 11915 14052 3920 1069 1439 883 28362 22010 1153 8546 375 1147 3359 1002 2619 25852 1002 858 852 1993 1032 2110 5243 6630 1345 2999 1172 1724 513 333 12969 4744 3439 3031 1948 1071 3529 532 380 1454 2100 1191 919 262 1161 960 256 19649 28391 1496 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 131 146 117 178 259 202 100 137 103 128 97 97 85 145 56 186 76 194 77 99 84 224 183 98 71 161 118 107 91 81 311 60 190 69 158 187 152 217 104 247 187 133 230 88 79 174 82 233 275 723 66 55 189 82 282 484 169 74 61 108 289 190 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 98 111 952 144 756 1156 209 1505 780 5451 1089 453 425 158 104 267 356 101 80 95 625 115 1596 835 98 258 187 397 227 692 673 509 224 186 76 525 3454 227 1627 158 1208 1071 131 719 66 577 898 498 359 1380 598 226 192 170 305 444 295 106 209 598 210 182 427 294 302 230 293 192 6661 141 322 452 76 241 94 190 117 109 634 794 279 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 1156 1165 2475 1576 17046 904 11862 7679 34861 26336 8219 23215 881 527 10170 500 817 931 287 337 308 1249 1210 1128 4434 34937 262 1886 1074 525 5886 1587 1495 603 323 894 1681 1247 6723 4786 3172 341 802 128 19664 12822 868 9338 1877 29601 1098 483 3798 22056 1688 314 145 1133 456 3178 11834 18326 224 475 1866 1484 643 2212 8410 1806 2678 8418 329 738 20778 757 229 726 1516 326 912 2829 2126 1151 2259 17558 18787 1305 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 85 73 148 56 129 109 62 108 112 183 118 138 89 128 61 154 75 106 83 55 82 73 103 75 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 306 253 1092 470 2227 353 1759 292 538 375 1927 388 326 162 179 133 384 490 376 606 375 192 366 161 532 923 98 297 418 118 435 450 398 694 541 267 266 127 168 1093 481 253 599 695 209 385 161 591 181 551 608 597 412 330 320 250 193 439 81 290 4702 2321 773 196 307 372 237 498 303 356 290 929 945 456 1683 259 290 563 724 548 137 187 293 159 338 482 649 393 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 103 293 215 165 14186 165 9442 283 230 148 384 164 219 144 420 121 1037 234 165 142 171 107 400 79 303 192 133 205 2267 64 142 159 133 281 91 76 164 346 2147 54 129 210 180 104 317 203 288 202 304 194 1084 95 888 86 165 9543 15649 193 199 64 793 147 105 330 389 6636 230 87 214 278 1630 140 206 204 73 89 118 103 100 131 160 159 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 335 387 2224 618 897 676 79 1333 1631 4782 2858 19692 69 2424 785 542 799 292 927 1358 181 327 295 401 1646 180 3370 4195 367 1454 997 976 1637 295 802 1576 1607 361 409 248 1215 6245 947 189 1671 312 5035 2233 456 3354 211 2754 2206 943 107 864 5122 867 168 410 592 74 448 454 1011 1867 493 1082 494 506 305 966 1792 1557 858 438 527 453 19152 568 129 131 839 1496 306 548 681 680 231 398 3023 3794 819 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 102 627 144 889 244 1438 344 1489 907 6653 857 420 190 227 126 320 344 65 561 84 1596 1066 137 457 278 423 281 77 270 570 532 128 173 439 2811 159 604 63 1299 922 147 866 99 745 848 399 196 1460 285 71 254 180 248 239 435 1598 89 483 177 164 93 137 497 396 176 813 159 126 6483 239 106 258 294 199 121 173 111 61 758 917 202 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 697 453 2183 883 873 861 818 1358 1028 663 244 500 96 667 831 289 756 495 342 597 159 588 1556 187 271 175 189 1045 442 567 1168 799 443 492 162 573 1020 847 181 808 872 638 916 280 940 208 1145 956 814 896 1042 431 170 150 451 71 264 1129 72 379 579 103 694 657 584 574 1609 735 1104 590 806 1303 605 274 372 740 106 403 1076 1252 685 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 348 195 413 514 228 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 9548 27113 23743 15860 5297 65244 5685 97259 106489 74548 65241 18074 27513 1374 13441 11477 17884 33234 72705 18927 12255 15243 10848 10856 8305 155153 8657 113764 69241 19425 103288 78038 4376 9525 36401 9130 24243 12821 13383 11113 53007 65791 4822 12186 74991 20494 15840 83238 2663 84009 51121 8818 64070 60344 2859 40953 6300 41639 12258 24122 1561 5681 17380 59919 2424 9551 61048 34307 30125 59900 49009 1468 20225 9111 92322 34711 44564 10648 43830 16922 4954 18299 11617 9643 31685 50118 77594 46355 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 913 1750 842 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 439 805 100 708 2387 54 1070 469 324 511 509 255 413 481 953 633 4915 1534 889 160 236 580 136 555 637 3064 1894 633 1158 3754 104 573 335 465 203 252 167 358 9091 65 543 1101 404 1045 374 111 258 151 272 315 618 69 3483 223 2036 60 685 392 726 1161 82 459 3885 162 602 809 476 365 304 226 1051 7068 468 185 1597 252 401 435 482 272 584 1080 819 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 160 117 1626 243 201 330 425 1042 457 357 162 193 364 217 152 115 258 80 260 775 340 412 680 337 170 170 210 824 466 837 485 433 324 642 85 683 1165 471 386 412 240 119 107 789 305 230 403 376 198 480 1242 285 1046 531 771 96 73 72 73 273 521 159 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 173 70 66 101 74 93 766 71 63 125 1505 66 87 63 658 108 58 588 82 88 196 1509 66 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 528 602 1297 828 2992 5584 1351 685 574 386 3863 619 868 289 267 377 726 757 1497 1359 746 516 1187 921 789 777 416 8868 5245 1050 732 1197 507 379 1239 341 803 707 215 474 543 1819 546 1018 5967 428 438 1021 366 352 1904 770 622 608 499 1400 853 690 1290 727 336 1642 996 5549 692 331 2330 877 524 1899 1032 863 1131 297 679 714 1659 1012 457 1181 864 1129 825 1083 736 568 779 724 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 164 230 377 241 216 173 154 110 173 229 255 83 103 65 248 408 376 266 186 122 132 168 255 54 95 111 115 180 320 75 183 242 131 170 177 254 195 354 125 257 76 309 160 284 122 319 235 164 153 297 197 131 102 157 299 96 143 388 70 166 323 191 58 362 135 144 187 224 247 288 184 127 164 225 76 84 240 182 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 74 405 905 116 105 532 61 151 78 89 153 98 81 196 162 733 64 120 353 594 168 201 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 1560 1473 2168 2618 102 2393 3039 5396 4382 2558 3151 1610 406 2143 699 1550 1624 4201 4905 3359 890 1023 1768 1232 8429 732 3671 2068 1016 3353 4038 776 2010 824 2462 3156 879 1643 1463 3124 5022 775 2595 3429 2868 1188 5387 883 4511 1643 2145 2539 3110 945 2937 852 2024 945 2399 3769 1351 925 2728 3586 1927 2131 3196 3209 3250 2319 3988 1293 3034 2808 1876 4937 1017 1453 1927 1657 1435 2566 3816 1855 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 29960 69984 29190 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 215 1068 425 308 1825 2558 1728 1500 3618 430 316 79 263 172 498 1144 1473 485 282 706 185 152 224 2389 176 3249 2219 389 2278 1563 199 204 1735 212 316 652 217 245 2093 1343 91 392 3575 394 364 1974 1389 1980 205 1813 2729 79 1115 121 1368 268 313 384 2008 77 166 1420 1478 1652 1913 2084 435 151 1874 1225 1137 243 1348 376 133 1062 260 201 766 1973 2725 1707 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 862 244 898 929 460 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 4077 4252 3745 5647 6115 3960 3801 5211 3768 2972 2920 3280 2094 162 2856 1685 1914 3113 10606 6321 4565 1307 1553 3986 744 7790 982 6069 3175 1431 6641 10021 332 1119 1188 1931 6038 1731 1471 1040 4981 13977 289 3040 3830 2625 2300 4077 709 3170 1730 1291 4783 3425 457 5862 895 4344 1443 3748 5208 6062 3637 1483 511 2091 7671 1952 4181 4742 5244 2734 3074 1936 1844 3661 6491 1680 2777 6882 1448 3868 4547 2423 2095 3344 6324 3783 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 140 136 284 372 174 447 200 176 157 322 214 200 145 66 114 133 1199 501 373 69 117 219 252 146 70 197 662 141 114 193 234 1986 500 329 219 87 180 148 178 157 234 1034 158 69 71 181 697 463 137 1044 128 203 208 136 364 643 226 101 1634 131 546 162 130 93 118 208 292 160 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 89 84 179 129 176 72 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 170 128 246 1879 212 1513 65 330 142 118 487 206 333 86 125 80 136 186 122 309 166 188 246 87 110 101 71 83 130 420 166 180 127 58 85 334 101 158 91 128 188 129 119 76 303 1098 2317 95 100 135 90 89 962 107 72 119 60 70 154 124 85 239 186 71 107 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 121 85 327 62 602 140 182 119 186 268 88 101 96 106 152 68 108 71 149 68 77 169 114 108 56 106 312 127 167 153 101 97 213 124 116 104 123 91 77 218 89 241 257 121 151 158 100 123 733 401 247 56 133 88 94 104 167 76 107 145 279 164 238 97 156 224 137 102 159 159 157 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 138 106 184 68 647 84 119 71 260 182 85 98 75 100 87 87 69 92 188 106 76 158 103 132 89 60 134 173 91 128 89 59 108 125 115 87 84 145 73 92 61 85 86 517 83 90 67 65 76 81 99 164 259 187 93 404 51 59 103 91 177 60 95 94 136 63 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 2683 1785 635 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 511 78 71 59 69 771 230 117 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 200 234 243 343 313 196 182 356 449 481 307 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 123 71 657 644 97 60 77 65 115 95 85 78 70 58 81 142 75 74 72 63 71 412 697 88 69 66 345 81 64 66 84 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 72 77 538 184 66 54 69 339 220 116 75 885 536 98 83 88 111 538 91 252 92 106 97 262 77 173 367 364 305 132 88 81 395 155 243 135 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 386 374 169 1487 142 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 81 68 238 111 92 127 178 67 306 139 117 62 521 84 110 116 68 105 256 118 104 340 106 384 60 104 159 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 290 57 93 97 103 173 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 135956 207294 294418 280948 207911 67585 192158 102902 111015 73999 105189 72306 58025 6106 48667 16047 42375 257813 86812 63037 38965 21941 101642 63020 32566 167436 18072 128214 58294 34169 110198 70159 14889 39469 271305 32526 91766 20417 31768 46852 95780 82468 19463 52332 102025 68413 28306 87191 8257 103852 74146 41065 72612 83337 11825 45858 36138 295697 25246 60507 67706 260190 45885 53009 10595 38354 58903 62897 48847 89795 67299 196449 56152 28838 98005 286400 44016 45461 60663 56168 128445 25426 212324 49388 84427 75802 111769 287486 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 241 80 66 133 63 129 84 133 72 132 199 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 2007 1955 2749 3432 814 1121 404 5874 4971 4337 2985 4202 1246 355 3305 691 1626 1900 1795 1841 1564 1225 1045 1092 1553 7662 692 2017 1214 856 5667 3349 902 1538 593 2016 2271 1127 2071 1864 3142 1963 598 1276 4476 4041 1246 4358 962 4503 1064 1403 2776 5052 853 1216 487 2870 683 1814 174 873 1418 532 1167 2174 1436 2519 3649 1666 2481 303 1945 1818 3641 2036 1078 1727 1563 1999 1152 2399 2660 973 2005 4328 6701 2487 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 647 625 521 1148 482 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 141 107 97 195 106 51 471 363 348 180 239 132 236 52 156 138 148 160 79 186 143 494 191 79 88 498 308 118 164 137 182 116 280 186 62 270 224 126 296 319 84 104 255 357 98 148 87 157 87 88 67 148 79 87 254 150 185 141 153 271 99 106 170 176 155 160 53 87 335 421 140 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 173 146 943 552 496 178 66 365 513 1286 907 489 507 114 216 381 272 336 218 235 130 347 125 217 1484 218 445 60 260 503 406 168 269 505 237 444 116 160 305 362 515 268 355 537 427 225 805 169 1245 268 460 359 330 147 246 230 438 335 283 299 519 293 179 191 334 260 248 191 375 263 182 320 155 858 203 107 275 183 191 275 135 377 262 205 351 494 226 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 97 94 58 83 175 75 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 241 154 292 231 103 719 2157 1661 221 548 224 265 120 119 192 79 99 147 126 89 2546 141 66 122 522 470 74 112 252 155 140 118 208 234 64 64 257 256 166 1057 288 2054 83 133 263 307 105 141 208 52 185 127 91 115 330 116 209 184 160 219 133 191 1318 152 99 136 107 157 137 142 194 118 143 294 287 195 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 80 168 164 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 153 170 112 220 82 186 66 110 176 113 77 63 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 481 383 796 1357 451 2454 317 3820 5964 4917 4292 1851 915 1611 438 1247 696 5249 4011 3127 411 879 1031 8978 518 3966 2547 853 3695 4875 3781 609 3514 718 1055 1269 2440 5730 3934 4187 2035 766 6330 5028 1365 4110 2243 3282 3781 533 788 819 1282 361 589 3377 2228 3413 4528 2225 1996 2138 203 4705 3272 5898 546 3968 4027 1602 4039 451 850 352 2933 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 24209 18805 46361 72093 37413 65980 283041 243767 78148 32405 21908 27359 6216 19018 36605 255350 183233 128306 20394 33740 14389 322263 6813 73051 40782 11736 63538 235950 58 167680 32048 145013 9217 14326 21081 103128 277148 174794 69861 31192 10470 292288 229294 33730 173403 98459 61974 54 171168 15498 45575 11347 48158 201 143065 33710 132230 230511 36214 58438 69912 231865 135377 265891 29788 171834 179478 72666 183298 21933 50751 5055 46366 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 173 404 894 56 374 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 270 77 166 274 192 337 886 417 103 426 127 56 199 335 124 60 284 74 151 133 246 271 177 60 733 411 81 302 240 92 140 121 749 66 575 238 496 148 100 77 115 105 128 69 678 915 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 150 295 178 85 614 911 684 594 3641 1840 239 1558 120 356 121 871 631 466 71 70 160 721 1004 147 1051 625 221 877 896 69 387 168 324 306 869 1231 457 982 82 469 3135 1708 232 750 509 348 387 399 2484 74 590 142 149 226 263 121 523 553 334 721 194 1678 459 463 636 321 725 130 664 393 348 578 75 102 181 185 192 2172 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 60 70 128 83 67 106 94 326 146 121 147 148 98 74 69 181 121 62 275 164 71 63 303 174 57 90 72 98 67 164 170 106 243 77 241 154 108 88 127 244 129 75 119 164 74 110 105 111 165 179 131 172 74 94 94 107 91 67 216 213 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 479 439 1136 536 3463 147 5461 563 768 1245 881 397 855 499 1228 1307 451 401 194 275 258 361 341 1419 482 5719 5231 968 4865 960 200 896 337 439 375 460 543 1770 915 80 179 1026 822 937 816 107 1042 1449 265 836 991 680 140 879 436 213 68 211 551 3052 87 230 537 773 774 1118 2191 210 364 326 854 993 931 265 1279 504 265 748 520 227 238 630 995 1092 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 761 1082 774 692 1219 628 192 462 152 426 485 375 243 91 351 1520 155 1272 843 251 1161 452 562 439 172 280 454 340 516 383 1167 563 223 1055 676 395 520 280 986 360 66 265 172 351 703 424 409 714 441 353 545 464 797 393 520 155 434 99 898 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 57 57 90 74 315 61 66 125 135 73 70 140 107 71 230 115 333 79 67 66 130 115 86 93 85 116 95 71 160 84 114 123 80 97 150 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 214 128 60 496 146 116 104 87 100 188 89 96 78 77 123 149 117 73 195 138 490 143 158 87 84 162 64 284 78 139 139 247 98 272 98 64 278 102 118 135 164 131 230 456 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 134 60 194 246 58 341 271 225 224 946 433 312 184 173 146 76 143 466 104 521 268 91 362 165 145 69 158 202 292 153 293 143 760 419 104 323 196 135 203 73 710 57 66 54 52 137 308 90 206 139 132 445 167 122 118 140 124 292 69 136 150 78 150 70 472 830 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 66 105 84 65 71 71 61 69 77 62 65 164 84 84 238 62 72 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 75 109 204 104 221 168 124 139 114 193 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 597 889 734 601 1194 617 184 472 147 299 606 451 329 81 263 1304 201 1002 676 223 902 604 434 405 204 312 391 368 673 427 1167 582 203 794 589 336 466 292 1021 485 176 213 211 371 503 381 490 663 368 324 546 360 688 474 420 188 480 139 794 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 63 282 484 277 223 771 350 98 307 168 356 276 162 187 481 495 365 127 423 277 164 160 117 193 245 186 344 197 714 355 83 331 229 164 155 139 599 250 98 110 74 174 310 165 235 417 205 199 288 148 244 250 170 90 223 524 774 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 1042 703 1630 2299 928 1293 2031 1715 1570 1133 1121 1218 186 612 1446 4081 3134 2114 68 604 597 535 3656 280 1725 992 334 1523 5213 70 1082 818 1053 952 563 813 1923 4093 68 2547 1621 962 370 2347 1639 903 1101 1736 1310 58 3853 338 1237 341 543 2233 792 1145 4595 73 1151 2076 1265 3595 948 1930 855 3784 1416 825 3251 616 1498 406 86 1057 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 209 123 235 270 163 166 109 469 342 255 241 258 60 315 178 110 164 168 123 56 91 85 93 492 74 351 138 100 487 293 176 183 160 99 105 248 153 118 242 192 158 308 299 95 148 204 189 122 136 74 178 100 158 126 186 119 112 154 144 226 171 156 279 87 138 217 119 177 113 150 223 70 132 209 264 144 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 833 1289 473 391 1408 718 156 412 119 346 267 155 85 336 771 154 1407 906 212 1238 222 166 161 196 271 421 351 250 100 1591 575 190 562 406 445 193 220 1336 182 228 171 160 752 116 212 828 492 367 156 130 473 200 202 120 103 123 1090 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 209 421 494 297 1366 2105 786 818 845 503 379 362 271 650 454 742 532 369 140 156 367 210 1352 318 2248 1593 521 2010 806 70 305 413 248 615 183 217 317 867 884 76 341 806 446 440 823 77 689 641 381 915 720 81 546 267 455 416 530 466 1224 124 361 605 402 548 857 847 446 263 765 422 646 374 614 494 143 303 313 318 244 610 926 559 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 65 141 118 1669 187828 1426 252244 224806 174712 261946 186162 58795 164872 27510 100274 139 148237 98207 67107 67 24455 83218 264113 32328 254448 215335 57335 255241 134409 101372 92638 61384 82447 129450 113552 164625 87111 248262 188531 52583 249117 160814 92461 112464 82405 250233 97883 20045 91 57436 50897 1128 2043 78819 166341 81237 116392 112 222324 137811 112176 898 123708 83620 210227 60 103535 113714 42367 97760 444 156 104 30990 251322 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 1109 573 69 593 294 288 792 733 61 960 485 69 92 776 1290 485 657 954 672 180 1267 1262 780 110 95 557 865 640 146 971 559 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 1547 1596 1181 2773 2019 1564 20468 8148 470 7382 267 796 1143 780 580 231 3377 3504 346 3261 1797 500 2697 1047 867 779 415 65 3370 5126 878 1328 779 17739 8366 464 2293 1409 695 900 708 15120 813 154 476 403 1314 1536 635 1435 727 959 99 9200 1078 867 655 959 689 1742 810 855 366 751 218 144 12956 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 95 75 63 162 936 76 183 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 2239 1983 97 167 81 93 90 120 85 111 1093 2805 90 62 1159 93 148 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 64 63 83 53 61 64 54 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 520 618 65 75 132 215 96 71 72 143 126 72 50 100 76 314 610 129 101 229 260 119 188 123 68 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 73 378 160 97 123 166 130 159 71 118 87 155 236 73 55 282 501 68 169 94 82 95 60 190 271 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 56 74 139 155 758 77 516 93 61 129 104 107 102 137 168 102 106 78 95 128 81 63 104 123 88 94 88 146 101 110 74 157 70 529 852 72 99 93 97 113 134 365 76 65 122 90 173 101 99 87 55 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 4047 7861 3138 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 107 441 140 110 82 99 80 85 87 76 172 84 74 80 150 85 104 89 111 73 106 276 233 72 109 105 155 168 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 122 125 168 222 4002 519 2892 1193 681 523 1161 708 290 419 118 368 104 568 435 217 90 186 394 1193 174 947 439 201 1167 611 178 390 362 187 95 243 360 380 759 324 1254 913 131 593 136 360 285 408 437 1323 72 349 107 183 346 298 2155 4388 326 483 116 326 358 204 711 411 299 1692 433 267 529 163 301 315 212 450 66 323 219 213 293 788 1744 172 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 2557 2596 7545 6788 4227 5597 5938 5061 17857 9203 6294 2790 6303 977 3979 5011 8842 8565 5597 3712 4420 3016 4833 10790 1680 9701 3769 2218 7889 7838 5091 4144 3210 3802 7060 4218 4216 8728 8848 8140 7551 9784 12132 9143 1920 7627 3094 4167 6889 3996 6042 10735 4652 6371 3139 3470 3013 6247 4660 3082 6396 2747 9229 5068 12363 12518 7130 9216 2806 7219 3338 4746 5460 5537 7348 3227 6119 4656 3765 4758 9854 16285 4544 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 478 2496 936 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 59 253 260 88 89 110 56 64 61 79 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 817 295 50 154 72 419 820 52 266 81 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 122 81 96 104 81 87 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 141 134 373 268 231 380 206 135 163 333 470 256 120 282 170 274 238 217 86 173 190 153 391 104 518 448 300 465 244 109 136 117 84 367 257 127 208 296 334 201 128 316 189 202 107 102 214 294 84 70 180 209 162 173 211 90 279 306 83 59 180 254 75 280 225 389 65 238 118 196 132 166 251 162 271 265 216 127 67 159 127 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 912 437 645 848 342 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 83 136 51 74 69 56 115 77 57 79 87 124 67 58 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 92 159 120 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 3708 59 84 67 73 3317 6023 2451 62 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 3135 6715 3298 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 242 358 443 496 1067 1803 864 907 1568 753 426 566 248 712 542 1335 901 615 77 263 279 325 1487 334 2057 1305 514 1788 1342 124 398 477 336 612 110 377 435 975 1542 160 683 1450 671 440 1039 159 768 608 448 754 1268 109 876 267 373 394 304 881 966 272 268 1122 310 819 884 795 799 320 892 447 1010 493 527 921 254 314 327 247 216 1047 1546 596 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 528 456 1451 455 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 93 239 101 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 95 225 83 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 56 436 165 75 83 58 62 191 262 76 107 62 72 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 559 274 108 259 185 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 160 177 393 348 727 681 168 171 212 212 160 84 132 86 175 196 144 121 172 99 90 361 155 147 180 170 130 143 101 98 97 97 187 163 126 254 116 222 138 97 130 243 218 100 274 148 169 681 143 85 122 128 153 267 165 344 152 115 224 139 158 280 112 158 143 75 302 169 249 246 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 86 61 80 161 83 54 80 198 831 243 132 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 72 555 132 816 193 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 78 5337 66 4831 137 107 120 158 77 141 108 57 143 169 131 59 109 57 159 74 205 57 130 81 64 61 2342 6906 78 97 278 3200 116 148 75 60 188 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 469 195 125 526 184 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 308 459 646 604 735 1199 647 671 1181 619 312 452 371 395 553 777 580 345 90 301 247 253 1103 153 1460 935 258 1120 647 86 290 466 196 458 95 307 391 889 898 100 360 1197 537 262 753 75 557 516 304 660 1061 82 544 196 464 208 305 531 700 75 336 679 294 733 842 742 484 267 645 454 691 391 476 551 224 251 399 186 190 887 1263 692 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 63 56 58 68 74 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 116 129 541 527 168 1509 2232 105 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 294 503 997 539 75 66 166 73 391 285 66 68 86 72 883 63 126 142 66 81 78 126 1135 67 84 81 52 92 697 57 137 359 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 58 119 90 86 50 101 67 58 75 92 60 135 91 153 172 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 74 64 94 63 136 102 65 109 60 121 67 70 65 50 98 71 170 64 61 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 81 64 56 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 75 137 450 118 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 156 406 382 303 139 145 83 78 85 142 129 164 99 112 139 62 67 141 76 89 62 122 62 136 126 1558 88 62 78 112 992 84 164 165 62 65 107 136 104 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 61 216 274 269 478 288 445 80 61 75 404 153 211 322 341 210 244 165 278 291 207 328 418 191 189 286 208 594 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 218 6116 3567 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 106 134 248 80 123 448 123 209 298 194 203 124 146 298 137 68 101 132 253 139 62 120 61 287 109 114 77 75 99 71 264 360 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 69 195 93 68 87 199 104 93 59 114 779 211 102 104 78 81 122 99 133 73 92 75 193 100 282 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 241 396 512 396 290 153 108 121 180 575 402 68 158 208 90 70 73 213 308 65 235 55 188 108 82 321 143 58 139 92 123 483 236 102 110 460 240 65 52 144 163 108 240 164 182 113 388 179 123 88 276 62 216 177 82 92 175 247 623 153 564 408 125 144 129 245 200 148 250 95 101 960 352 135 220 167 211 324 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 188 62 217 351 266 592 467 52 72 352 267 64 263 648 56 388 107 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 106 159 81 81 65 137 136 91 63 147 192 61 64 100 270 80 202 100 113 76 87 162 205 151 75 108 84 118 157 131 233 55 106 86 90 122 62 98 234 120 72 61 75 85 88 108 79 60 335 70 141 121 120 67 65 214 88 76 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 252 297 1806 939 1618 427 897 639 581 501 305 1653 223 136 1017 291 156 458 198 1032 896 659 579 412 395 1442 323 462 1767 872 1758 373 634 1323 573 777 634 938 314 1712 1310 275 1160 913 1578 963 954 1079 1552 797 734 208 492 682 1647 351 634 489 965 811 745 830 294 674 523 615 1268 764 397 554 670 463 1320 332 1464 513 391 990 329 731 260 122 394 784 273 509 293 549 664 913 657 567 1680 485 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 138984 276017 404822 348841 45677 446213 109 31432 420949 479166 455872 468188 68 94 398325 225218 42848 319411 77313 299483 392088 413062 302171 160753 295076 220573 122953 167756 362697 89403 375279 461216 167232 400177 347417 120822 204783 392568 159134 335206 296499 153984 272875 416593 322093 160495 184220 459146 375738 145899 457838 72719 476436 392751 278976 387261 472536 99056 449777 130669 462955 125609 210097 30852 64907 245988 406579 92047 243155 349732 444138 376942 460948 431262 23297 291902 152728 463447 344167 356306 266298 341592 260564 118704 401917 305617 166395 455589 418880 452117 401576 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 68 78 97 210 79 119 107 227 114 166 144 93 65 114 168 101 86 96 191 59 65 100 301 214 224 296 123 61 149 104 133 179 464 78 126 167 101 139 219 64 256 120 138 89 129 72 177 116 69 87 308 150 123 152 142 70 132 112 231 142 113 113 145 117 66 150 118 135 91 143 152 108 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 69 59 80 151 53 67 61 83 92 68 82 62 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 107 247 240 352 340 309 118 771 106 140 494 132 172 467 139 298 347 226 320 158 148 302 63 236 143 290 271 237 358 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 224 260 840 172 99 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 92 100 108 66 84 62 80 121 71 54 146 72 79 67 120 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 62 100 92 74 89 85 59 55 83 216 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 75 101 141 151 584 557 59 91 173 112 2210 1148 1153 57 598 78 96 143 369 4427 300 67 438 79 1933 1086 132 745 95 675 238 4682 67 92 109 982 408 2698 2634 356 1000 3689 585 830 164 80 153 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 136 132 179 314 142 107 114 69 86 65 100 121 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 118 97 60 147 63 911 88 209 190 85 67 87 87 68 837 420 282 62 53 255 91 126 171 992 60 157 175 138 73 86 844 415 130 101 141 219 224 141 101 79 1366 87 73 2084 950 398 134 74 157 733 117 103 872 996 153 374 696 225 77 354 66 77 58 106 73 95 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 79 204 91 321 80 200 120 115 123 298 75 132 110 222 82 83 144 97 150 139 219 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 90 72 2218 107 338 420 501 723 323 722 178 788 176 326 87 63 481 402 302 384 70 278 518 3675 449 302 695 649 330 255 65 466 353 837 68 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 78 157 129 63 137 390 76 230 72 208 66 87 338 180 254 76 67 80 178 150 185 65 99 160 119 81 96 320 83 101 86 70 111 97 65 85 154 61 394 78 110 109 86 311 121 94 71 66 201 134 125 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 136 71 11753 8349 140 59 182 145 75 104 229 129 111 129 267 134 63 72 124 84 64 138 63 138 62 117 160 70 6026 25413 75 104 149 110 80 90 9890 168 67 103 122 152 138 125 103 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 440 808 1056 867 29474 1362 19391 2507 3105 2815 850 460 356 325 354 211 626 1269 1949 1236 683 516 816 130 174 4915 254 2930 1586 315 2457 1685 839 1007 1148 876 374 611 191 328 1440 2052 1070 1150 1067 348 328 2715 493 2727 1010 1073 886 680 701 1474 234 1464 349 372 19398 51407 694 1200 641 942 1719 1756 501 1317 1516 16688 1115 828 3230 965 1524 1276 866 1089 450 567 782 191 1065 618 863 1446 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 264 137 59 431 271 221 531 273 337 3557 163 60 88 337 1485 546 323 174 485 647 320 460 1740 211 197 174 83 253 1805 444 3800 227 353 249 155 185 3463 1134 423 325 156 431 217 89 1379 227 1363 294 232 629 66 315 500 1196 68 123 479 169 51 179 2084 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 117 207 221 237 119 133 288 174 224 76 185 76 92 161 110 102 142 89 203 65 103 92 102 225 155 51 129 140 319 63 90 144 180 105 73 89 241 112 124 121 111 116 145 109 79 110 156 203 148 107 76 159 158 157 137 107 55 111 107 161 60 64 136 110 162 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 71 53 66 75 2152 9239 3574 72 88 94 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 271 99 138 99 162 230 398 197 236 199 145 132 150 375 132 202 201 189 68 108 104 161 125 548 65 83 157 99 87 143 139 302 157 100 122 193 751 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 100 272 67 116 173 79 99 295 301 270 416 100 116 71 87 146 58 150 305 172 73 226 115 84 266 177 109 210 163 144 56 180 260 104 87 98 108 200 66 92 72 73 116 78 293 162 184 213 78 50 124 116 93 104 54 272 122 82 106 161 322 168 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 120 55 65 142 71 141 116 156 296 88 74 84 114 147 93 62 112 76 176 94 126 164 94 65 152 83 166 211 136 68 110 246 54 174 89 109 136 216 75 127 174 87 67 64 125 78 266 161 138 154 107 149 90 112 61 65 212 55 66 188 172 239 193 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 62 92 67 95 95 106 79 63 64 63 57 71 87 61 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 358 3217 1544 3749 1530 957 1069 574 524 3037 359 265 1970 502 971 367 1577 1514 798 865 2453 537 3371 1508 3435 545 882 2475 780 1247 810 1465 527 2883 1531 320 2023 1648 2835 1659 1392 1638 2658 1480 1008 404 638 1080 2904 567 700 709 1487 1367 1221 1174 776 593 1116 3425 1210 411 612 920 610 1935 610 2466 959 660 1858 582 931 436 287 720 1360 348 921 717 951 1374 815 695 3068 777 4779 2793.6400000000 103 4779 6 6 2793.3100000000 2793.8900000000 0.5800000000 577 8293 1.0000000000 1 1 2793.6400000000 334.0000000000 6 20 334.0000000000 False False 385 253 346 467 500 53 4780 2798.3500000000 103 4780 30 24 2797.5200000000 2799.2800000000 1.7600000000 578 8292 1.0000000000 1 1 2798.3500000000 134.0416666666 24 100 134.0416666666 False False 299 99 100 72 101 76 110 138 219 62 77 111 218 55 174 96 76 240 284 143 133 60 119 155 4781 2802.1700000000 103 4781 11 10 2800.8000000000 2802.5700000000 1.7700000000 578 7916 1.0000000000 2 2 2802.2000000000 100.0000000000 10 83 96.8000000000 False False 105 86 76 83 80 78 82 126 97 155 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 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 6033 186 145 176 5785 15055 97 5058 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 73 59 151 176 137 445 730 84 69 93 60 458 588 199 85 1259 357 136 83 218 809 246 63 365 88 65 134 656 253 150 532 489 77 378 175 553 111 71 417 158 363 579 143 160 109 454 349 375 709 353 93 729 87 115 143 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 143 331 58 161 343 65 183 79 206 74 317 95 309 88 70 73 161 108 202 112 125 275 133 344 68 70 79 93 123 110 138 1094 436 86 77 331 171 133 155 114 71 136 97 79 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 68 89 82 73 69 79 59 148 69 64 58 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 14901 63762 21998 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 229 123 212 424 138 167 248 179 272 141 203 184 163 206 202 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 57 94 135 100 75 62 72 55 89 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 72 86 52 78 111 63 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 6701 3666 61 93 66 74 88 72 122 80 79 80 70 80 58 3503 15444 90 5116 67 86 71 98 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 75 101 83 63 66 79 80 75 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 166 95 87 150 85 70 519 95 68 134 414 252 81 218 208 96 164 395 96 85 72 110 489 172 593 165 111 80 105 485 277 85 78 63 230 364 69 186 204 133 287 118 150 277 81 225 312 487 151 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 61 76 225 135 97 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 89 56 63 76 104 74 90 134 76 108 109 66 96 60 79 64 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 157 67 57 96 359 263 226 154 103 126 94 160 574 352 296 170 96 79 97 139 86 191 130 170 192 117 99 187 138 84 67 200 107 151 115 146 107 264 86 121 63 279 124 214 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 84 89 56 51 157 83 76 67 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 88 124 93 65 91 81 72 109 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 75 145 140 103 144 196 157 203 124 114 265 102 51 123 137 73 168 76 97 264 127 259 112 68 114 98 112 115 163 225 111 298 84 65 89 155 164 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 272 194 792 674 146 273 238 257 708 499 141 318 144 500 423 421 216 351 129 175 423 54 176 165 256 415 99 187 176 176 275 65 244 256 142 528 147 316 762 464 219 89 227 91 269 151 649 85 265 119 376 120 234 122 110 238 214 191 397 255 162 413 227 294 313 241 235 104 400 236 58 426 109 133 560 935 235 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 73 50 61 63 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 113 66 54 75 65 85 95 85 82 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 78 51 58 207 60 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 528 208 1980 1133 184 911 370 580 2323 2933 504 670 1585 112 431 1215 1106 2762 616 592 825 349 392 1330 185 1320 649 902 1539 1776 454 563 578 1126 1131 647 1892 1035 2246 2460 1662 1922 1989 382 448 1124 577 497 730 438 1661 1611 1181 293 806 1688 173 1491 571 993 2958 1388 1345 1064 2413 547 465 907 1396 893 426 2890 150 1570 889 281 791 881 2332 1307 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 947 314 350 1478 560 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 106 114 79 73 72 61 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 56 55 108 52 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 360 230 2265 1047 12239 446 2896 1754 419 766 6833 1604 570 932 103 583 571 2156 2570 452 149 410 267 263 1652 88 2532 1148 138 1232 3676 177 263 329 519 419 277 489 664 562 4028 315 1590 5742 803 215 706 166 1022 264 340 200 6073 109 2337 418 886 102 193 4448 22136 1558 312 150 441 2438 687 3090 860 591 6700 2153 442 721 978 3201 564 182 3373 189 293 354 128 222 2242 4715 749 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 54 58 75 135 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 84 62 101 57 82 67 61 66 76 55 78 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 53 56 53 58 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 63 72 65 52 65 56 76 64 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 74 60 67 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 51 74 62 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 63 64 66 50 72 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 51 63 73 62 62 64 76 74 55 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 82 63 61 71 53 52 58 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 65 61 60 54 59 71 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 67 61 57 69 54 72 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 76 82 76 56 69 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 61 66 54 66 54 54 66 50 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 72 64 57 72 53 58 69 73 64 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 66 68 58 58 53 50 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 81 76 56 76 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 85 58 65 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 77 69 65 51 76 76 64 51 73 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 61 53 60 61 67 67 65 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 64 78 67 57 61 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 59 66 63 65 66 58 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 63 79 50 65 71 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 59 75 83 81 50 54 68 58 60 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 64 51 52 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 53 66 62 61 59 73 50 51 50 65 64 62 50 63 70 75 62 54 72 56 58 55 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 64 51 72 63 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 66 57 58 64 66 62 72 72 60 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 74 50 55 53 67 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 60 59 51 67 54 50 73 68 71 64 52 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 71 63 61 65 53 81 58 64 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 68 57 64 64 73 60 52 70 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 55 62 65 53 61 61 73 61 79 70 64 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 62 81 64 72 57 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 59 78 54 71 58 62 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 56 58 50 52 57 62 61 73 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 80 61 72 62 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 59 73 62 59 73 69 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 63 55 67 68 58 56 65 56 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 67 51 57 61 81 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 58 71 57 64 62 75 60 66 63 52 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 73 57 75 57 60 55 80 74 60 71 58 67 58 63 60 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 50 53 51 77 65 57 69 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 53 57 54 72 62 70 50 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 58 66 71 75 69 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 64 65 86 58 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 84 61 60 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 78 56 57 52 64 72 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 68 80 58 61 55 53 66 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 53 82 67 77 54 66 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 64 61 73 58 57 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 64 73 59 79 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 69 68 52 59 78 65 75 53 70 84 69 51 74 58 63 55 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 73 82 66 72 57 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 62 66 58 64 73 55 92 71 53 84 62 52 72 65 80 56 60 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 65 72 75 67 69 63 69 69 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 67 66 80 55 61 53 68 63 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 56 70 70 83 62 66 58 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 58 65 52 62 56 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 74 65 69 59 57 53 61 63 62 71 75 64 73 62 66 60 60 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 69 63 56 59 61 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 60 73 66 61 54 60 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 74 74 104 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 50 72 71 54 62 60 61 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 75 75 57 61 61 70 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 72 52 67 66 78 64 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 58 58 60 64 61 67 89 67 68 74 61 87 56 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 53 65 63 61 60 78 61 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 58 84 65 64 61 54 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 67 60 58 58 51 73 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 70 63 87 69 66 68 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 50 62 73 54 65 51 62 66 59 59 94 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 63 56 65 62 59 54 72 63 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 79 51 78 74 65 57 53 65 71 60 73 74 52 86 61 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 58 83 69 63 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 56 66 59 62 74 59 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 84 98 59 56 60 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 62 52 80 50 66 66 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 50 59 61 75 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 71 75 68 75 74 54 69 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 70 76 60 74 53 75 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 76 56 58 81 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 69 54 67 55 80 59 53 58 61 54 84 63 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 61 73 68 73 76 50 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 64 67 70 60 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 50 66 66 100 62 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 71 54 63 59 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 59 68 80 68 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 61 73 68 84 71 65 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 60 111 86 59 63 60 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 99 157 145 138 129 135 108 172 76 95 96 182 137 686 368 77 101 373 216 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 65 103 76 75 73 89 64 59 84 94 95 76 59 53 64 109 66 63 81 57 68 59 79 61 96 143 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 75 96 179 132 413 99 131 62 170 84 64 221 81 85 140 96 82 109 101 130 101 119 131 77 108 101 72 69 170 85 166 83 93 251 89 61 100 78 102 199 110 128 102 136 283 109 138 166 206 70 165 89 135 223 113 170 81 119 110 141 81 132 91 154 70 98 126 67 74 136 138 95 141 120 63 63 70 63 71 70 94 141 74 121 85 173 89 257 189 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 212 568 500 291 2673 790 843 1406 668 489 477 755 348 418 360 220 207 407 372 472 480 788 380 115 506 815 191 120 864 478 821 366 527 776 818 386 412 429 119 294 561 253 311 488 1039 534 343 1354 228 335 901 201 493 237 257 461 259 694 472 767 485 1046 376 328 166 1540 3743 294 455 759 225 758 1301 496 811 424 1562 350 111 443 535 339 719 285 364 187 138 703 234 256 897 801 1064 594 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 125 116 67 174 124 89 147 98 157 95 114 62 134 90 108 99 71 168 114 185 161 144 157 133 88 119 131 159 58 171 177 112 100 161 139 107 130 166 101 105 104 215 93 115 153 223 112 111 68 87 163 130 138 155 144 129 156 56 232 125 82 65 124 175 124 116 142 156 67 103 145 89 69 65 112 121 159 91 131 183 406 205 180 79 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 220 161 264 236 69 148 82 146 157 127 118 192 59 97 265 170 228 167 206 207 147 130 228 152 124 156 173 130 205 137 53 148 176 108 129 179 241 114 167 283 155 177 165 208 226 202 242 173 254 189 188 68 150 152 208 89 159 215 142 145 172 143 65 220 97 126 121 77 138 174 134 172 257 151 110 234 173 151 144 195 154 88 110 167 129 193 158 167 244 172 185 139 185 166 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 834 1725 1265 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 92 59 121 100 108 70 215 117 341 121 126 142 51 236 287 125 66 268 192 366 289 290 138 276 64 76 85 290 68 255 53 64 108 113 82 68 60 301 257 73 332 60 234 236 299 437 136 343 344 278 135 297 226 172 79 198 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 480 567 484 475 559 202 697 743 481 777 140 157 532 456 270 531 202 326 588 809 357 467 492 346 308 395 778 223 763 527 308 854 703 346 570 579 455 451 454 420 517 723 694 357 313 784 566 310 864 368 621 553 521 233 598 711 410 659 219 613 195 245 434 512 569 449 559 661 508 648 683 581 474 450 752 585 332 722 610 457 408 390 616 541 303 660 708 664 625 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 770 905 1853 1771 1199 653 391 570 1576 1302 749 1658 159 204 1922 919 698 1424 409 1079 441 1406 1444 930 453 851 762 749 1712 454 1438 534 787 1216 878 756 1614 770 906 1593 654 857 1013 2054 1661 1515 1083 1861 1819 482 1217 788 924 1102 1500 240 1171 1590 764 1007 748 1593 145 886 1155 587 1436 1178 732 849 827 864 1450 780 1452 1776 728 892 1057 897 559 357 761 1000 765 1404 616 753 1002 699 1472 1067 1728 966 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 88 87 243 209 214 127 261 147 94 99 100 272 242 143 108 298 151 240 191 153 131 211 139 124 262 248 180 248 153 129 364 232 228 150 278 252 144 127 151 116 88 277 216 113 202 196 78 181 159 264 217 115 96 181 87 340 107 230 414 323 148 319 139 222 357 151 109 102 54 145 160 193 151 112 106 224 122 162 149 163 248 115 166 302 158 101 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 1931 93 680 82 69 152 120 91 92 65 70 172 94 104 60 83 722 1937 71 139 62 967 71 67 134 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 84 152 138 51 83 147 200 101 113 85 130 125 99 157 89 84 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 506 401 630 247 639 171 1106 745 59 116 108 978 921 149 487 390 504 686 393 660 253 403 694 905 400 419 80 908 75 241 619 99 200 774 574 320 305 334 1412 260 536 109 357 220 130 674 116 440 94 392 323 1032 153 814 96 560 372 897 441 331 973 287 660 155 1603 532 339 568 512 794 739 398 179 713 790 151 709 471 308 393 996 413 405 74 203 69 230 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 69 57 61 62 67 60 73 72 63 65 58 62 78 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 218 124 59 81 204 92 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 487 326 327 237 135 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 465 5314 7868 8251 10801 3115 413 9721 196 12156 9286 7135 7820 11312 655 149 918 11223 3457 6007 6641 1111 56 770 4147 8268 330 4722 9812 331 1491 1139 1963 9737 195 10152 776 349 618 1709 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 86 80 105 125 96 62 109 158 132 56 136 79 60 102 80 55 133 101 77 71 67 86 177 60 183 163 106 93 63 117 97 105 90 67 83 108 131 56 122 63 139 65 107 109 108 79 95 76 66 96 99 85 85 126 92 110 76 84 141 70 88 90 150 139 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 947 99 1749 1454 338 408 439 198 323 1144 1857 383 1151 638 1081 228 126 719 420 588 1580 547 675 634 519 452 867 618 330 655 940 310 902 1929 640 964 1234 171 971 558 206 980 1249 334 595 841 1338 1119 1323 308 855 259 743 155 636 1550 78 603 341 853 1160 198 58 186 569 1383 780 1014 478 150 288 1300 767 869 541 1168 950 159 147 165 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 376 67 409 78 608 466 244 835 80 156 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 85 99 62 52 62 69 58 81 80 72 75 61 74 65 112 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 73 64 72 62 61 69 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 84 104 91 74 64 74 140 131 116 122 169 98 99 82 88 135 134 103 124 121 100 73 112 105 114 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 1982 1898 3911 3974 3278 2916 2678 2099 3084 2388 2113 3503 1816 1745 4285 2253 2043 2594 1958 3857 2354 2450 2992 1926 1824 2989 2146 1891 3559 2518 3680 2167 2466 3156 2962 3136 2496 2502 1979 3918 2407 1931 2685 3582 3598 3775 4323 3898 3407 2400 3491 1859 2997 3172 3623 2681 2231 2614 2564 2397 3292 3238 2372 2888 2308 2745 4079 3337 1992 2093 3216 2122 3705 2053 3118 2878 2207 2729 1945 2389 2004 1828 2334 3303 1976 2992 1741 2287 2348 2424 2969 2348 3496 2464 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 243 1303 548 402 123 2500 107 3741 1576 1897 2315 885 390 102 693 244 764 1305 1926 829 451 841 152 339 366 2702 294 4017 2809 613 3364 2066 150 405 1102 234 748 805 462 558 1160 2776 231 392 2322 774 434 2037 177 1103 1103 466 1169 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1620 367 372 271 285 956 131 1175 952 578 674 238 282 801 1954 480 550 144 644 523 473 545 930 65 330 249 149 491 676 351 484 392 1523 57 268 204 456 830 641 1608 339 294 499 416 62 211 258 876 572 288 204 421 632 473 632 1007 857 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 439 667 289 715 331 504 262 1042 1032 2027 230 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 378 324 139 175 109 74 94 148 397 600 419 169 87 169 61 150 125 85 176 170 114 353 92 178 66 119 99 62 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 799 963 954 597 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 66 87 128 196 214 177 203 165 100 82 111 104 59 56 67 348 229 107 189 67 80 92 71 83 101 132 87 251 122 289 138 79 76 74 172 75 70 148 85 100 88 114 51 98 174 90 72 58 75 173 265 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 133 261 300 182 119 352 279 415 369 289 156 287 204 244 660 279 330 138 326 390 221 135 214 230 76 142 854 329 850 76 273 283 1893 215 118 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 59 768 63 71 70 679 915 653 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 61 73 93 54 104 67 68 69 99 89 78 79 70 93 110 80 80 115 83 88 50 109 61 57 63 62 90 68 53 109 66 73 70 66 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 450 715 985 1100 314 1288 302 1466 678 535 838 714 420 538 571 215 432 653 1312 1062 833 548 466 314 319 1007 171 1788 929 271 1685 1362 865 483 839 401 580 365 320 486 1495 1843 1043 1246 1386 638 164 1010 672 793 872 374 1046 744 679 1167 253 1026 323 539 255 322 804 985 893 414 1337 945 731 1131 1190 172 1212 351 644 471 971 429 889 1134 462 854 693 310 841 793 1001 630 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 449 290 188 315 257 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 239 99 80 153 281 122 160 59 90 53 70 128 125 62 136 63 113 66 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 119 62 188 201 1165 682 126 107 99 101 69 107 107 86 91 100 69 202 158 93 81 72 66 99 76 145 67 59 68 144 75 78 146 316 1087 83 112 146 63 535 106 129 133 101 93 138 99 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 59 189 71 62 102 67 56 57 59 134 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 80 115 66 131 61 90 77 58 113 89 109 89 76 88 70 98 64 73 80 59 70 75 87 88 113 84 76 75 80 61 59 77 55 148 85 66 106 127 69 59 103 72 67 88 64 79 66 76 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 108 95 132 221 166 161 175 90 105 253 198 193 141 314 57 166 473 384 97 205 145 190 131 247 175 200 158 94 336 72 255 292 135 149 156 119 386 119 239 164 126 95 213 381 130 165 119 110 60 252 228 424 146 241 183 97 231 137 476 263 125 142 360 122 479 106 123 145 97 106 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 77 82 130 186 301 225 223 169 85 110 80 117 148 96 83 60 78 410 190 119 112 188 267 184 156 118 129 104 83 224 106 218 156 95 321 261 100 189 76 259 175 71 93 114 111 142 53 180 291 116 73 85 83 140 318 218 184 100 97 67 90 66 151 158 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 97 54 87 107 57 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 154 102 160 235 273 251 183 103 180 292 236 249 165 382 118 163 505 422 99 217 172 292 188 326 229 237 271 212 312 132 297 258 171 204 239 135 376 186 178 283 224 207 241 391 194 191 163 151 93 224 292 399 233 364 188 134 280 164 566 317 199 77 114 405 104 448 119 155 174 179 194 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 91 122 82 106 5199 115 61 2642 257 152 256 256 125 107 58 107 128 77 106 178 83 77 127 282 146 257 127 226 145 56 174 74 76 223 94 168 106 137 77 86 437 257 77 177 92 115 87 64 438 119 62 73 119 1538 4494 158 64 92 57 63 156 132 2037 206 159 79 101 86 185 83 69 89 140 94 70 220 447 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 64 82 72 58 113 54 52 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 99 127 102 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 2905 391 178 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 124 116 183 200 144 93 82 117 162 143 105 167 95 87 68 83 98 117 87 105 78 57 112 74 218 148 91 79 159 152 76 103 85 115 74 85 156 159 153 89 77 134 100 90 150 66 154 123 89 131 135 89 66 82 94 165 263 81 86 76 93 88 79 69 118 117 69 78 125 95 79 84 95 104 80 65 125 101 72 103 122 104 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 3543 1064 4286 4099 71 287 302 927 683 102 117 193 115 93 140 1873 937 493 379 991 87 96 1623 91 370 177 124 353 788 82 328 1468 280 118 86 82 211 750 663 92 80 142 1961 714 118 305 142 120 816 65 1356 99 198 86 68 288 205 195 1160 121 187 228 655 272 965 986 637 357 117 500 1594 2775 105 99 123 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 80 302 228 226 58 170 152 212 435 138 72 66 194 335 248 149 217 101 143 210 148 120 92 236 192 113 121 141 1034 58 128 244 85 189 131 148 138 272 202 206 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 1901 402 3965 2903 661 1185 423 1288 1065 471 898 5133 2616 669 3609 1690 4715 378 439 1979 1872 104 1638 2024 3056 772 2125 1439 698 3361 2279 711 1296 1842 606 1567 4146 2988 3703 1916 473 1780 1724 971 4838 3433 645 912 1201 1919 1887 1539 1124 1060 610 1535 386 2746 2876 430 611 2086 1067 1154 1924 932 56 289 1338 1244 390 2699 1388 898 282 503 1801 1119 1841 1348 102 2836 2454 133 773 554 424 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 984 1459 735 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 62 81 195 132 85 54 83 261 50 56 79 79 60 58 88 95 66 181 163 102 50 111 62 94 82 86 92 59 60 66 148 70 98 67 96 70 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 74 76 88 110 87 68 64 91 60 67 67 87 55 69 72 73 91 64 59 53 53 63 69 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 92 86 73 57 71 108 60 93 84 87 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 57 87 63 86 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 84 66 64 85 211 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 590 128 82 65 467 989 54 434 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 355 265 740 859 484 744 837 473 479 1029 560 157 712 284 543 290 354 806 546 80 244 419 441 1178 277 817 484 423 838 463 214 789 248 696 909 105 465 675 636 441 390 586 508 918 341 816 252 690 468 844 445 423 274 323 285 295 476 849 489 383 316 780 451 158 283 509 499 601 548 775 193 366 712 339 813 395 121 736 493 136 331 446 290 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 70 159 65 78 84 70 75 71 150 121 163 94 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 95 260 121 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 252 153 422 645 1621 166 1365 258 536 308 340 1095 520 132 726 180 269 224 319 643 540 73 289 535 383 554 161 242 115 274 286 397 279 521 145 706 805 101 415 635 448 317 457 449 354 703 154 402 368 380 351 491 407 307 325 296 285 206 386 1147 1115 1745 241 187 362 645 411 90 179 368 323 841 412 365 494 86 262 395 189 490 391 74 629 627 132 216 313 188 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 55 150 74 62 61 96 77 71 65 80 160 176 76 64 131 78 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 141 150 388 178 88 79 410 137 126 61 135 249 194 167 65 54 77 87 92 504 78 298 117 136 113 89 56 50 186 101 98 174 164 93 123 55 100 66 54 63 192 200 95 147 232 85 104 331 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 1242 1282 1603 2459 910 924 471 1396 1039 948 1844 1470 382 1092 229 407 1120 604 565 420 83 695 338 466 1415 209 1438 999 238 1419 762 126 374 845 420 681 82 695 461 1401 700 228 2927 1134 384 960 111 1091 514 482 998 2471 67 482 177 1389 240 644 373 753 439 640 66 575 637 185 1366 1419 1316 458 373 372 771 1498 528 471 529 553 680 221 1466 398 151 2000 2307 1630 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 53 73 99 86 116 67 68 55 73 93 66 76 74 71 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 64 56 53 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 473 309 414 480 122 114 430 119 98 612 493 301 507 71 73 64 404 60 308 169 82 288 331 497 248 252 143 295 73 170 168 265 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 336 505 128 169 194 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 206 193 139 253 280 292 237 68 113 199 260 310 289 89 163 196 353 277 61 257 223 75 304 275 59 253 109 98 251 61 57 201 331 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 1532 2197 1801 2619 107 119 2045 395 838 103 63 798 395 2739 1371 453 2559 217 79 990 1200 178 208 2270 1927 717 206 1681 200 473 130 798 250 250 1835 145 146 82 1538 2687 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 137 328 287 1107 123 637 442 103 200 178 125 173 347 243 391 269 215 349 147 284 134 153 332 87 132 107 326 294 190 252 134 253 105 320 100 194 192 89 97 290 416 61 240 60 156 157 418 410 575 438 163 377 108 271 229 67 604 174 306 168 273 77 361 109 293 359 364 142 97 53 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 115 90 210 248 284 205 168 403 232 176 418 169 132 301 109 99 119 84 163 116 79 170 471 107 71 234 263 199 129 227 134 199 230 176 237 62 259 331 83 266 221 377 90 130 145 246 255 114 77 192 86 156 71 251 214 199 122 153 117 131 79 128 257 83 165 82 86 89 144 184 112 181 178 271 94 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 1062 133 217 95 80 136 136 192 54 72 99 87 129 123 642 62 122 71 159 61 218 178 139 617 56 180 584 103 66 381 391 289 85 307 613 108 159 170 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 90 83 127 124 431 286 249 189 104 177 285 107 168 56 122 81 82 85 96 70 97 112 215 65 110 105 94 279 114 90 82 171 73 128 158 184 91 207 218 99 145 73 170 114 81 145 196 82 68 90 116 366 459 73 108 93 90 100 174 141 210 78 76 148 78 88 119 83 76 68 123 94 71 167 214 58 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 62 65 79 70 96 75 52 62 66 51 56 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 83 120 113 10884 5323 132 78 57 79 70 78 78 72 91 66 78 53 56 95 89 51 86 58 66 8273 9618 63 63 4592 64 107 82 120 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 1670 2308 389 982 2179 73 172 82 87 1257 70 2784 2560 101 2348 74 963 140 1644 1032 96 643 53 1523 2320 186 226 63 108 857 152 90 551 909 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 70 78 62 77 53 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 66 118 71 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 142 118 150 238 221 404 318 271 210 412 155 316 75 153 101 229 272 233 70 123 138 470 73 399 297 110 452 237 90 128 179 218 67 231 136 263 250 113 331 342 160 305 81 292 127 100 226 323 70 158 79 91 179 194 171 96 215 158 106 239 215 232 229 158 223 73 153 180 165 290 110 118 181 120 93 287 324 127 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 627 585 64 61 68 132 63 63 164 51 72 77 452 729 61 132 97 54 417 80 67 177 171 56 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 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 2475 2205 3230 3981 846 3014 491 627 4413 3083 2708 2604 156 266 4734 1692 647 3713 914 2060 1950 3123 2800 2313 2105 1185 1896 1808 4940 847 4463 3004 1213 4409 3167 1313 1845 1085 2333 3056 1941 2327 1806 3627 3953 965 1532 4729 4246 1450 3495 1751 2834 1888 1908 266 2865 3506 1237 2491 826 2941 167 1233 2590 625 937 2327 1993 1637 2767 2480 3487 3215 3290 3199 457 2200 2231 2387 2234 306 2718 2585 2247 2782 1573 2665 2840 1726 3035 3314 4899 2484 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 146 114 109 167 67 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 1720 745 95 120 104 257 60 58 72 190 81 126 73 74 80 61 114 94 65 178 190 72 60 201 115 489 1263 111 58 123 140 66 619 92 321 85 72 73 91 134 217 99 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 138 101 59 66 61 60 74 87 74 85 77 68 64 61 127 140 67 65 81 58 51 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 452 204 190 360 276 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 146 120 122 231 250 284 226 223 158 273 106 58 239 90 102 69 262 230 149 110 67 180 86 369 75 330 195 100 331 295 59 74 125 219 87 164 102 221 322 60 79 251 253 106 251 122 221 129 60 158 213 81 197 124 136 119 115 101 110 224 165 195 220 229 117 132 145 101 215 81 142 216 75 139 149 146 144 266 273 116 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 104 184 260 235 1358 128 1046 509 454 339 775 310 195 191 205 70 183 373 237 243 172 222 130 145 204 582 90 340 258 168 521 293 200 365 237 250 223 242 189 295 371 276 334 175 623 283 110 527 207 316 321 302 202 591 244 186 80 439 92 206 944 1579 186 206 315 220 173 403 439 328 322 708 271 252 809 336 209 264 326 205 116 210 217 131 380 400 677 405 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 71 84 184 123 80 80 84 324 114 155 144 82 105 111 52 71 150 110 67 171 71 62 117 71 135 262 137 117 98 162 93 294 91 323 75 71 141 82 73 138 230 182 126 158 85 106 89 69 101 207 112 218 82 82 58 124 94 233 115 91 131 80 64 122 174 108 61 250 105 111 95 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 3945 2105 96 99 66 77 53 74 77 59 53 2729 3539 52 62 79 1950 122 68 76 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 98 175 87 51 219 89 82 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 260 252 934 195 3284 274 260 2165 287 258 243 379 98 62 61 229 228 178 200 93 460 147 291 269 189 402 240 176 536 241 513 137 272 323 63 134 321 299 317 560 315 193 433 104 260 132 87 118 317 475 106 232 78 118 461 227 204 337 315 101 130 310 307 1698 2838 207 258 327 121 162 71 224 315 176 2091 480 245 375 214 84 197 156 198 275 322 175 384 289 183 215 321 263 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 84 447 264 207 52 192 51 84 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 1447 677 2855 2229 561 590 339 550 1579 746 569 4850 2611 1051 3809 1130 1974 528 3432 3884 2839 468 1526 2894 2662 1337 1100 955 441 1732 1276 3315 1615 3473 582 3584 4156 196 2854 3490 1262 3186 2183 4304 539 4530 1879 1310 1664 1597 1037 3957 1250 458 1856 3889 1422 662 1491 3019 203 658 3525 471 2002 3528 4262 356 366 1686 748 328 4351 2813 1632 633 3360 3922 1093 3830 793 311 2801 2119 587 497 397 515 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 7311 25943 13394 14754 177 17807 187 16941 19355 19476 16304 17899 11551 445 11324 6116 11941 24855 26148 22623 17067 23489 5245 9803 6452 16639 5220 16295 17404 10846 16690 23023 938 9509 24788 7685 12169 22756 11449 10774 17173 24206 1188 18508 16948 18895 9148 17198 721 25781 19156 9254 19636 16012 761 27738 4291 24685 8456 9223 86 206 19188 17856 769 7468 25368 25515 19533 17612 17275 131 23758 7437 18975 25024 28587 9832 23093 22449 3275 28962 8982 7385 27499 18565 15736 19436 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 19465 24814 18506 20692 25761 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 13193 13584 12470 15456 9845 13095 8953 14562 2724 13097 8331 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 76 78 105 110 1493 670 230 198 139 94 95 86 62 69 75 83 57 57 266 77 58 232 187 119 73 71 165 89 59 122 78 188 158 61 63 244 163 105 76 248 1125 62 112 136 99 106 578 58 81 172 103 57 84 99 101 64 137 167 128 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 168 108 168 172 2172 81 738 275 254 277 168 231 107 143 142 174 202 204 153 79 78 86 644 175 86 390 476 79 98 178 104 106 78 267 253 75 195 206 179 83 265 109 400 86 90 213 279 109 152 178 85 266 1382 253 90 125 210 280 255 154 144 659 233 133 154 140 127 164 93 225 153 167 129 323 455 132 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 85 91 110 128 209 74 79 97 59 109 89 165 207 177 69 70 187 106 79 118 88 104 110 126 70 105 76 52 68 102 111 68 90 74 52 72 97 79 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 1668 2325 6029 2295 21772 2939 16793 19835 98164 67478 38682 51332 2762 951 22139 1429 3130 3145 548 681 569 789 3782 1163 13541 99068 1089 6359 2965 2172 17093 2832 2033 2872 1393 1992 3733 635 16126 18345 6888 602 1903 350 59882 33985 2552 29240 1585 84713 4570 1808 6927 69175 2595 717 882 2600 1504 4147 13623 24247 548 1550 1473 3731 1549 1737 21880 8455 4625 11386 714 2202 78799 1596 505 2748 4025 832 1763 1811 4102 2362 1650 47265 55957 2976 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 69 230 96 55 57 238 152 98 53 255 211 114 146 293 72 67 180 123 146 147 106 139 72 183 71 105 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 969 1440 3876 1298 14005 1780 10725 13050 67779 45610 29250 35649 1768 597 14596 867 1949 1991 316 388 336 500 2501 709 9358 65544 717 4260 2119 1396 10990 1585 1318 1824 976 1185 2330 324 10937 12383 4082 385 1211 169 43818 22284 1585 20369 975 57089 3306 1081 4305 44827 1727 451 520 1661 924 2603 8788 15602 308 1122 941 2301 1062 993 14533 6355 2999 6941 382 1341 56920 955 278 1771 2887 476 1058 1079 2504 1461 976 31434 37109 1847 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 6717 5849 53 4545 7918 87 3296 55 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 56 1652 1292 64 100 74 92 128 79 101 77 64 98 94 81 58 61 189 1487 2018 117 869 103 56 100 140 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 451 460 1384 592 7667 386 5216 3315 16599 11812 3995 9871 470 145 4146 199 340 409 479 350 286 411 623 447 1772 17101 88 831 406 249 2556 562 607 577 214 416 1074 609 2499 2058 1460 816 517 333 8297 5465 286 4131 628 14242 624 552 1642 9790 847 333 139 495 209 1335 5249 8522 315 950 594 320 1050 3274 1088 1457 3545 474 411 10216 292 214 278 895 410 306 1024 832 593 1174 7717 8749 523 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 88 65 171 345 86 358 97 2833 2597 160 1684 125 105 1068 409 468 319 431 219 1142 1327 302 2860 2083 64 813 63 245 167 2524 223 154 57 254 1246 366 304 125 90 167 73 1921 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 623 468 168 68 94 502 606 96 297 313 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 101 107 132 171 63 579 126 192 79 67 78 368 151 139 95 85 87 62 145 61 688 59 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 103 87 217 126 1585 90 1126 726 3392 2559 713 2193 84 938 102 93 93 126 90 378 3413 142 85 532 163 171 173 108 598 430 278 92 1898 1200 93 892 188 2877 81 353 2076 149 92 284 1114 1682 143 130 178 764 149 242 756 1967 71 139 91 289 186 101 184 1681 1765 87 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 69 68 85 57 65 116 89 64 71 59 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 107 184 67 203 193 96 85 60 51 53 75 71 60 97 78 108 53 56 54 60 72 444 190 89 70 68 91 122 64 65 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 1298 884 52 120 69 237 247 55 55 139 93 898 1470 97 651 172 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 227 78 66 209 477 281 1936 250 89 82 83 98 146 74 65 176 340 428 144 100 87 147 78 190 182 117 619 114 188 511 225 70 344 266 229 95 92 494 104 88 60 73 134 104 67 134 207 172 116 1827 88 152 53 89 82 295 343 103 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 80 99 126 156 120 675 85 54 62 157 135 56 301 63 129 107 122 70 103 160 154 77 68 75 646 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 67 57 246 112 127 86 117 168 115 71 87 81 75 78 77 179 138 70 118 84 64 115 86 67 71 82 105 113 123 93 97 119 133 152 73 80 80 74 173 83 160 96 136 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 982 2611 2342 1518 622 6925 637 10088 10749 7434 6636 1769 2702 135 1303 1138 1712 3382 7712 1796 1187 1568 1025 1112 664 15514 850 11624 7280 1950 10546 8003 454 987 3400 943 2436 1292 1334 1132 5203 6825 474 1208 7809 2047 1586 8172 240 8527 5413 950 6446 5928 279 4254 654 4093 1200 2468 171 576 1755 6516 225 922 6019 3390 3053 5891 4856 161 1874 921 9212 3415 4779 1179 4354 1623 490 1854 1130 976 3037 4946 7652 4736 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 65 82 158 436 257 307 105 112 140 503 162 98 73 56 74 301 185 81 95 357 76 874 66 131 111 68 366 202 86 252 506 64 141 69 412 81 67 208 113 704 58 145 86 62 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 251 216 65 62 100 62 96 60 138 141 83 53 78 170 138 73 72 199 69 144 63 120 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 72 65 178 123 529 543 203 108 96 59 394 85 103 70 118 152 147 74 64 133 101 86 105 816 486 118 86 128 148 81 80 77 77 194 140 566 62 129 194 114 73 65 142 104 100 121 80 231 126 526 56 258 86 174 112 149 141 54 112 83 209 118 180 112 131 129 134 70 77 98 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 175 128 260 256 261 321 514 383 261 339 184 200 151 144 374 505 349 89 107 167 130 821 66 385 176 110 351 412 83 206 65 255 315 77 133 167 301 503 87 257 318 284 135 536 83 451 148 218 265 331 100 291 78 214 149 227 391 121 80 272 374 188 221 326 301 329 214 403 147 317 264 198 459 125 151 197 154 137 292 381 188 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 3126 7297 2902 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 95 216 267 220 159 380 67 98 143 84 255 330 191 55 257 147 200 63 184 129 54 381 245 110 217 167 312 112 135 214 144 169 144 213 212 61 189 122 137 125 91 55 58 206 304 188 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 516 582 505 706 645 523 398 674 526 407 399 448 248 67 363 188 200 401 1380 853 603 184 201 517 89 1053 133 777 427 196 871 1254 56 135 170 214 792 226 164 120 655 1792 383 512 339 308 559 90 453 231 168 611 424 748 111 574 193 511 549 588 503 178 55 255 1025 218 537 625 704 297 434 263 266 516 851 219 361 849 184 533 573 345 254 428 803 517 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 121 72 156 94 83 69 151 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 83 223 94 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 13641 20628 27520 26206 20596 6814 19572 10596 11342 7415 10802 7274 5835 611 4685 1614 4242 24581 8769 6494 3916 2166 10065 6351 3224 17026 1786 13180 5833 3323 11210 7108 1480 4029 25421 3153 9265 2060 3199 4817 9527 8399 1943 5279 10419 6868 2796 8747 825 10483 7668 4075 7117 8448 1227 4593 3497 27682 2341 5914 6760 24774 4427 5253 1040 3800 5917 6156 4830 9305 6868 19755 5615 3022 9896 26364 4572 4532 6063 5482 13001 2563 20611 4926 8464 7713 11771 27114 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 177 190 279 326 160 103 73 557 487 441 309 395 135 318 185 187 177 197 139 125 91 117 150 756 66 181 104 96 537 256 83 157 191 202 99 217 221 307 169 66 135 457 414 126 439 93 412 84 121 285 454 68 121 52 293 63 178 150 143 104 198 153 254 383 141 244 82 171 147 369 190 99 163 172 172 129 252 278 80 217 437 690 244 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 295 236 221 432 178 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 61 113 76 63 52 149 63 90 98 59 62 71 53 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 66 226 155 232 97 212 122 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 92 129 117 201 104 359 580 460 399 208 72 174 107 59 495 397 274 128 101 835 372 231 117 365 473 336 326 85 111 244 242 518 372 370 172 577 469 107 412 213 351 357 78 110 97 176 307 194 314 436 241 177 215 81 428 329 562 349 385 146 371 81 61 287 437 107 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 2267 1794 4416 7131 3524 6365 26399 22140 7624 3068 2076 2592 602 1830 3569 23966 18023 12388 1976 3264 1349 30575 666 7036 3851 1118 6169 21699 16440 3067 14187 885 1365 1986 10084 25577 16975 6816 2938 1002 26960 21217 3157 16927 9689 5934 16965 1467 4449 1076 4631 13919 3198 12720 21390 3418 5665 6725 21368 13096 24615 2861 16659 17195 7114 17951 2061 4854 509 4528 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 90 65 70 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 62 81 75 351 155 117 65 78 100 124 68 67 83 77 87 72 310 142 86 228 62 78 165 71 58 78 198 309 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 121 69 306 523 67 107 81 83 65 107 110 63 131 553 519 110 465 124 81 169 76 105 90 103 82 101 124 107 68 96 299 86 75 92 128 211 81 106 91 118 87 68 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 69 110 93 83 106 53 167 120 73 126 74 131 108 65 50 64 94 64 71 62 90 89 106 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 51 106 72 83 91 80 79 66 140 88 104 60 81 90 59 62 64 57 129 121 71 64 100 75 69 61 80 71 79 74 91 60 85 102 59 102 60 130 65 88 73 121 71 53 51 76 72 75 72 61 81 156 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 54 100 85 58 100 63 63 127 110 66 96 115 88 69 60 71 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 90 60 71 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 466 297 711 1009 416 583 879 738 735 520 500 542 88 247 625 1859 1386 962 250 287 225 1553 120 761 433 134 708 2334 493 341 482 402 258 347 831 1851 1154 732 458 169 1009 752 402 501 739 561 1624 117 529 113 236 1000 334 499 2035 511 953 555 1573 402 886 371 1621 610 366 1457 234 646 199 503 780 633 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 76 139 126 75 80 144 74 121 172 62 57 112 259 75 81 67 110 120 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 128 207 66 72 72 61 114 232 165 203 88 65 80 74 72 88 98 65 61 68 127 73 71 74 64 64 100 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 166 18201 150 22475 20385 16940 24613 18518 5665 16291 2521 9762 14358 9760 6530 2401 8108 25854 3151 23722 19574 5536 23677 13199 9822 9031 6026 7901 13010 11344 16020 8712 23039 18282 5065 23124 15844 9113 11037 7973 24294 9435 1916 5619 4908 150 429 7737 16438 7959 11404 20032 13858 11021 76 12259 8216 19912 10203 11128 4050 9704 66 2992 23319 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 114 99 2438 4805 2663 2079 10579 3744 622 63 2856 283 1033 80 1509 931 633 89 72 270 1453 5810 363 5369 2875 552 4537 1311 74 1039 956 596 82 1356 2151 1225 1804 125 835 9642 3525 505 3418 61 2107 961 1179 821 8092 87 986 194 81 518 428 755 2070 131 831 1181 125 4684 1502 1188 1251 919 2483 75 1019 1187 427 1032 99 291 89 5858 10424 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 145 147 100 248 200 167 1966 758 706 64 98 75 314 323 297 179 249 106 79 308 467 85 138 86 1698 771 63 214 138 65 99 86 1404 70 57 139 123 116 75 102 888 86 88 59 79 82 193 78 76 71 1217 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 227 183 103 305 113 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 623 507 401 746 286 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 411 303 129 89 103 71 64 87 76 161 91 147 92 102 144 101 81 79 85 239 389 55 57 178 61 90 118 144 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 276 256 762 663 408 530 590 497 1682 873 632 289 605 96 370 482 855 851 568 352 438 289 480 1054 163 925 370 209 746 737 508 433 291 375 681 409 404 868 838 807 675 914 1132 869 188 711 305 375 693 406 560 1005 459 618 311 341 281 613 460 292 617 259 855 485 1108 1216 657 862 274 688 325 456 559 550 688 309 567 463 350 455 967 1517 435 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 70 303 117 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 587 556 327 772 274 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 104 179 104 115 157 75 77 78 67 134 99 63 136 207 102 74 146 129 69 106 142 66 128 75 102 64 52 58 140 79 59 80 103 65 104 88 79 84 72 77 107 79 98 98 138 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 85 154 94 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 422 527 63 337 732 62 395 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 84 128 79 75 108 97 70 78 71 87 136 71 128 76 86 80 83 78 68 109 62 88 90 91 73 57 92 106 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 77 179 123 88 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 151 104 157 77 72 76 149 85 59 123 70 67 76 136 154 87 170 66 139 85 67 64 152 159 114 90 175 80 121 87 127 77 82 71 62 171 63 80 94 75 79 58 68 155 73 71 78 112 136 113 85 80 51 61 89 69 150 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 13699 25743 38822 32942 4526 42800 3021 41493 46257 47441 44070 37970 20862 4285 29728 7508 28053 38546 41019 28137 15782 27507 20874 12123 16253 34252 8716 35481 44599 16355 37688 35135 11569 19680 36869 15239 32176 27475 15102 25868 39630 30531 15863 17986 45139 36139 14440 44072 7151 45785 37402 26339 37580 45590 9749 44301 13006 44468 12373 20396 3056 6373 22372 37808 9220 22435 35372 41113 35792 44785 41382 2250 27793 15060 43233 32222 33038 24426 31953 24115 11670 39414 28968 16203 44003 40093 44704 38226 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 221 101 114 70 427 183 135 75 58 474 84 254 256 85 341 76 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 88 69 114 53 62 130 234 64 71 84 93 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 389 63 86 88 525 69 70 71 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 770 590 2522 971 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 58 64 115 78 2835 97 1840 261 317 240 77 59 99 184 116 92 86 468 253 141 259 149 62 92 122 109 55 59 145 156 103 91 262 260 77 95 95 74 64 136 135 1921 4967 62 144 72 85 185 162 122 169 1547 103 79 304 104 155 127 80 102 72 87 63 129 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 370 133 63 170 173 344 324 96 150 121 84 75 133 192 276 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 396 278 219 815 303 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 265 126 357 143 87 105 56 69 267 196 153 168 76 76 225 308 141 313 53 72 221 78 95 117 263 156 217 137 299 165 143 149 193 172 89 71 109 263 75 160 136 133 110 81 120 319 133 67 91 65 189 65 219 72 63 161 99 64 76 135 86 67 113 106 63 268 63 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 63 60 58 59 59 64 69 62 54 50 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 1141 520 64 75 61 146 76 63 66 581 1443 71 491 82 60 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 1451 6200 2161 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 650 379 384 1489 490 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 80 104 58 64 86 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 64 170 120 91 62 201 276 57 64 168 109 113 277 56 72 86 101 136 96 133 181 73 95 105 187 97 225 226 146 199 221 64 121 62 177 162 251 80 162 149 72 96 297 156 158 98 231 55 62 99 87 280 135 93 63 224 130 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 208 134 1160 308 159 67 96 638 166 76 216 252 157 273 129 115 362 67 67 397 190 590 88 78 84 564 213 72 462 2111 153 59 250 80 294 79 660 181 71 94 315 299 219 462 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 158 147 126 176 138 207 192 127 75 151 86 132 126 159 172 133 170 132 174 337 58 232 141 171 183 196 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 153 144 149 228 131 224 180 240 61 141 131 112 52 125 103 76 120 190 94 162 239 114 147 173 173 56 68 183 249 103 74 74 184 74 169 187 167 210 159 113 184 86 213 344 164 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 94 86 56 82 56 60 82 64 66 80 144 80 61 65 88 60 67 71 102 89 67 106 83 60 66 64 77 61 61 63 66 60 53 78 61 69 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 87 82 64 494 140 66 269 139 138 148 119 81 59 92 109 74 98 71 71 67 123 116 149 128 96 111 151 146 161 170 113 136 76 84 139 129 61 108 91 98 91 185 92 56 265 92 144 84 81 100 69 73 129 130 160 150 61 159 94 71 123 287 725 79 99 226 130 140 238 92 87 75 431 117 72 112 102 73 71 123 90 86 186 70 170 161 153 127 194 90 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 220 353 188 411 166 287 227 291 218 387 200 279 120 152 373 242 226 223 150 424 235 506 372 365 357 361 219 299 363 381 182 113 429 386 237 268 385 352 262 352 415 246 192 269 565 286 364 401 493 224 237 131 184 91 380 144 367 339 396 266 338 397 94 628 372 187 134 153 315 362 248 249 329 147 357 187 117 245 115 379 221 151 161 163 225 295 352 200 302 405 981 451 453 152 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 57 69 61 68 73 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 456 397 647 524 150 336 114 416 415 337 319 530 61 147 591 368 473 321 405 475 332 370 547 447 359 390 361 309 547 355 89 390 400 326 333 429 624 287 394 629 360 424 368 459 576 424 570 475 610 448 504 143 389 343 603 103 394 604 327 380 332 306 95 465 307 252 267 140 414 451 332 463 598 354 336 613 317 385 382 490 331 115 337 376 425 564 359 379 601 346 528 330 516 413 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 360 335 242 472 346 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 90 65 112 56 130 76 68 81 71 69 77 57 81 100 91 86 79 86 90 67 78 59 93 61 72 73 65 53 69 92 66 90 77 56 96 70 95 168 77 65 66 65 106 72 79 75 80 90 77 87 63 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 95 157 67 114 79 105 60 94 63 141 112 115 98 56 96 100 72 119 90 125 108 68 105 175 127 62 109 122 91 77 58 68 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 174 227 218 230 209 94 246 293 165 280 65 225 159 132 193 95 115 231 325 186 174 233 145 138 125 304 73 263 175 105 278 241 132 215 252 181 160 197 156 191 278 249 136 119 305 173 113 310 124 177 198 168 92 219 261 148 260 89 243 93 78 172 176 195 199 227 239 188 234 273 222 181 201 252 229 123 245 246 205 160 142 248 227 102 269 263 269 222 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 290 350 782 714 1250 294 172 601 560 438 288 627 732 354 270 506 171 407 162 537 593 336 181 320 281 282 665 172 562 225 287 458 388 283 585 300 359 705 249 319 386 794 665 625 477 725 737 197 454 304 348 434 634 76 378 623 273 385 283 644 373 432 602 1385 418 264 317 321 308 587 307 546 671 745 285 389 310 197 110 296 388 287 547 199 309 388 248 604 438 698 374 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 112 105 321 255 281 161 300 192 124 129 62 135 350 302 163 182 351 205 317 289 177 165 300 156 138 337 346 210 317 241 207 450 295 324 196 382 325 156 180 176 120 162 397 253 124 267 226 139 244 200 330 295 149 120 252 126 429 168 279 511 417 192 411 219 254 468 208 138 157 86 199 211 294 98 200 166 115 278 156 212 182 248 336 77 210 394 223 86 83 129 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 429 124 52 182 444 212 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 80 239 141 67 76 61 164 55 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 105 104 99 140 77 95 60 79 77 78 123 55 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 374 308 536 141 464 130 890 626 106 670 679 108 378 300 370 516 320 532 192 312 570 777 313 315 687 169 415 62 145 590 444 276 239 249 1064 176 407 70 257 147 137 512 59 332 285 226 740 116 627 87 411 302 650 410 256 724 123 412 123 1286 361 258 425 375 52 596 579 289 134 522 606 78 523 394 164 326 758 335 350 61 158 56 165 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 90 72 56 69 83 52 102 81 66 54 78 90 97 67 64 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 324 198 220 165 90 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 84 120 84 120 133 133 123 57 70 57 60 58 67 80 93 99 94 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 231 2546 3719 3916 5170 1526 200 4595 95 5695 4477 3409 3711 5418 312 62 440 5325 1662 2866 3133 545 383 1960 3969 159 2279 4674 150 738 586 924 4706 106 4800 371 157 318 824 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 85 55 84 81 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 2847 269 5773 4270 87 1005 1222 1174 595 890 3340 5446 1082 3293 1803 3102 641 311 1883 1146 65 1598 4579 1624 1815 1722 1460 1186 2529 1798 775 1726 2830 844 2539 5805 1853 2843 3562 378 2781 1414 569 2916 3579 946 1652 2462 3923 3236 3863 826 2485 652 2092 332 1778 4623 67 1722 983 2502 3330 531 69 420 1645 4041 58 2309 3053 1402 387 404 3611 2146 2418 1592 83 3516 2706 492 397 425 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 76 85 74 58 105 61 77 64 68 59 155 73 76 88 58 78 100 60 62 94 88 108 89 78 69 134 114 105 88 83 57 59 63 114 80 92 80 69 92 73 51 80 59 98 75 67 168 108 102 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 63 113 138 380 383 171 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 65 74 93 73 65 188 60 70 168 80 74 57 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 1178 1109 2323 2344 2032 1716 1651 1282 1826 1467 1336 2114 1088 1059 2453 1358 1285 1539 1221 2202 1434 1494 1857 1151 1139 1881 1322 1131 2279 1539 2332 1333 1486 2000 1751 1919 1524 1470 1197 2411 1477 1199 1668 2154 2276 2266 2562 2361 1973 1509 2192 1146 1823 2011 2225 1595 1386 1601 1556 1460 1910 2009 1418 1726 1370 1629 2469 2037 1202 1286 1894 1312 2277 1250 1936 1815 1358 1614 1153 1435 1172 1093 1499 2040 1156 1811 1022 1373 1435 1557 1791 1394 2107 1491 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 53 67 121 59 112 117 102 115 69 71 65 148 120 62 181 98 147 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 927 707 1615 2995 1523 1096 2147 2715 2738 1065 2239 1801 2104 1555 2071 588 2576 702 1884 3034 1703 725 1744 1319 1326 3283 1108 2545 1448 1080 2615 795 1642 1821 738 1558 2834 1347 1220 1075 1865 4449 1943 3207 2877 2092 650 2562 1625 816 1015 2869 1884 1931 1542 913 2392 1227 2429 2151 2351 1847 993 1274 1750 1575 1218 1921 351 1985 2227 1163 2283 1326 2362 942 814 1247 2101 1760 1447 1404 1317 2481 2330 1075 2861 560 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 323 321 842 652 2649 198 478 1126 604 493 224 685 710 677 773 379 356 519 322 696 267 404 555 421 248 553 389 372 687 449 631 276 555 510 185 645 595 319 385 864 239 346 428 633 553 681 568 571 719 413 510 349 300 325 713 692 456 547 433 189 535 407 733 699 498 1329 2892 474 375 486 492 290 528 270 377 588 2207 489 328 404 257 642 249 595 265 619 353 236 506 476 367 464 615 308 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 1095 817 1996 1557 3808 215 4532 2085 1338 2503 4955 1514 326 3727 1084 2275 1145 896 1486 971 499 893 2713 2388 2995 1246 4406 5124 2393 4662 797 323 1026 752 826 2916 322 3318 2677 1705 1323 653 718 2254 5485 1502 1498 390 1897 1625 1360 1651 2551 456 615 793 931 1309 1895 66 1526 4226 536 981 554 742 1371 1788 4433 1061 1057 1518 1141 820 881 2423 1530 922 671 1313 1818 614 1867 2890 1087 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 186 149 74 82 75 96 200 298 210 105 87 67 70 93 156 68 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 1063 1070 647 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 58 62 57 94 175 167 157 175 145 81 63 80 76 59 55 74 297 194 131 164 252 76 59 64 77 108 63 216 108 275 89 64 86 157 64 126 57 85 89 70 110 82 182 63 67 71 165 244 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 304 505 525 328 223 570 61 810 512 299 553 442 84 82 742 266 537 397 73 219 518 275 110 654 129 87 83 129 473 565 227 210 107 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 58 86 1802 87 1186 75 96 65 102 113 95 81 117 110 94 57 82 85 64 955 1331 73 75 60 936 85 100 61 79 69 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 148 77 245 263 184 132 108 72 66 309 199 112 213 61 108 85 113 303 245 72 136 195 164 69 77 83 91 87 173 204 226 77 226 277 145 217 185 118 282 271 106 271 92 67 158 84 138 245 157 88 164 153 120 91 97 237 73 159 179 70 242 218 150 93 120 118 122 338 132 96 111 183 77 248 147 71 197 202 109 77 75 93 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 266 431 549 654 175 732 182 796 420 292 449 400 266 314 333 126 229 336 733 615 485 341 249 178 196 563 89 1042 512 161 982 804 529 260 467 246 321 216 199 324 839 1138 603 752 787 373 93 586 394 469 500 239 575 429 354 655 148 604 158 306 169 181 464 553 490 250 755 583 438 695 687 111 705 215 337 274 592 271 497 663 271 537 360 168 472 485 560 363 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 1646 3095 2467 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 202 118 161 142 63 55 54 79 129 110 100 57 59 60 104 70 79 57 61 55 93 62 101 73 120 233 263 67 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 61 358 132 69 133 72 78 110 60 119 207 421 193 201 79 76 153 61 69 73 109 104 111 76 147 97 111 187 77 65 99 88 153 144 65 66 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 669 354 164 646 286 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 162 169 60 68 70 75 105 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 53 72 85 58 65 83 61 55 80 61 76 58 67 106 68 63 97 75 78 71 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 138 128 205 265 249 201 193 125 159 368 253 250 163 410 84 232 668 479 115 262 187 231 203 337 125 282 214 116 441 120 329 335 183 170 200 172 506 152 315 241 154 132 301 498 175 207 178 141 73 327 299 121 534 189 324 224 126 300 212 650 354 165 100 468 143 611 131 157 190 147 163 115 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 62 99 171 113 118 99 73 66 68 81 56 211 118 74 102 131 64 126 85 68 67 70 140 142 71 176 137 63 110 60 160 117 73 64 68 73 108 55 106 148 62 92 66 198 155 80 59 74 62 83 110 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 60 76 64 136 61 139 65 154 70 58 63 58 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 185 146 207 301 359 334 252 173 258 354 346 346 213 478 174 227 665 562 145 298 271 415 269 447 282 312 348 287 457 185 401 337 222 253 317 156 490 223 237 378 306 241 338 492 259 263 218 184 130 305 354 544 320 497 239 172 369 217 750 430 257 102 143 569 149 592 156 198 223 248 264 179 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 143 123 195 144 74 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 61 195 64 63 122 291 146 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 101 111 71 71 76 164 95 103 64 68 92 89 75 74 71 81 71 66 104 74 101 81 101 65 105 86 61 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 70 55 111 54 61 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 5132 688 333 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 379 215 64 450 332 218 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 116 86 151 186 122 161 161 138 58 138 101 131 73 62 64 65 108 102 104 184 59 51 58 132 120 57 81 109 52 82 122 189 60 71 69 99 112 72 94 76 97 99 89 137 130 50 174 266 73 120 104 118 75 78 85 83 88 159 92 89 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 10140 2972 12694 11856 133 790 108 774 2886 2166 82 273 531 199 176 357 5064 2631 1580 1192 57 2957 293 117 4889 175 1074 632 193 1080 2540 194 829 3929 919 324 65 149 180 629 2108 78 2042 83 253 247 5424 2063 290 865 412 2257 147 3921 236 458 144 138 870 589 679 3269 89 79 583 859 82 2036 778 2649 2626 1857 1010 248 1643 4616 67 7910 254 94 104 100 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 216 190 185 124 83 148 383 109 125 280 162 98 168 128 146 93 72 73 170 149 66 132 102 978 87 217 151 75 106 103 134 175 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 4678 957 10038 7222 1613 2897 984 3214 2636 1199 2219 12423 6307 1717 8794 4069 11304 933 1121 4902 4636 231 4028 5098 7367 1982 5187 3588 1624 8528 5587 1720 3033 4492 1452 3850 10466 119 7387 9173 4715 1092 4239 4133 2389 11773 8700 1540 2321 3027 4415 4735 3767 2704 2587 1509 3912 937 7011 7142 1027 1517 5025 2684 2853 4835 2351 194 674 3291 2997 960 6411 3457 2190 622 1146 4291 2701 4637 3338 202 6908 6004 283 2008 1376 1005 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 740 572 549 813 442 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 74 74 152 112 81 73 91 63 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 62 78 204 118 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 71 82 78 61 126 65 176 82 320 134 80 72 87 58 78 127 57 148 71 68 86 80 59 62 89 190 89 60 79 52 73 170 59 65 168 65 56 73 68 62 61 67 219 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 72 216 60 152 137 104 71 83 145 98 153 122 54 94 292 129 102 197 113 66 127 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 97 80 88 60 70 142 235 90 200 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 96 175 57 72 2436 1417 197 117 97 74 80 96 77 103 68 164 91 85 81 166 73 139 113 71 204 80 123 173 76 112 83 104 125 72 63 103 132 170 110 117 80 125 141 75 795 1710 104 121 82 74 90 99 923 124 74 140 78 75 65 80 134 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 236 144 459 501 360 489 527 289 334 700 345 90 428 179 360 182 212 563 349 169 261 310 845 182 633 357 276 611 303 154 508 176 425 597 72 314 402 433 290 255 365 334 615 203 530 158 417 273 542 269 284 196 248 178 178 288 473 387 274 186 469 305 90 183 308 298 388 384 494 117 249 425 204 592 197 69 410 272 63 198 306 180 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 76 86 83 95 90 63 95 63 77 60 74 57 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 145 102 238 354 957 98 749 128 306 190 215 620 287 88 423 106 159 131 208 360 292 136 326 205 311 99 137 161 139 222 131 301 76 394 482 246 336 251 164 305 272 203 403 96 217 198 181 197 302 249 173 190 184 157 124 219 693 630 986 123 101 232 378 239 60 106 190 193 463 218 206 274 62 128 210 108 271 205 385 325 65 140 188 109 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 75 418 110 258 87 183 102 135 83 74 88 106 64 207 94 80 71 104 158 70 81 74 86 202 146 97 77 114 88 95 65 68 130 84 131 89 81 98 57 63 116 86 103 98 78 63 167 108 231 344 179 60 135 128 69 198 120 193 82 71 104 83 59 83 57 126 140 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 82 83 220 76 1038 788 216 71 75 98 135 121 97 63 262 67 135 69 77 72 98 74 84 85 389 1077 60 69 618 112 117 70 110 53 182 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 62 78 188 99 127 153 69 98 86 95 80 104 170 114 111 109 62 148 92 51 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 1213 1220 1653 2477 2959 847 1409 1316 997 923 1886 1377 359 1023 208 358 1143 614 545 391 157 720 330 432 1372 202 1353 905 219 1378 739 135 384 849 397 658 130 630 401 1385 661 60 239 2785 1057 386 890 95 1031 501 469 938 2289 88 524 167 1371 205 618 1276 2542 455 583 559 583 242 1285 1353 1333 1651 367 357 753 1432 502 458 527 536 613 365 1406 363 286 1869 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 120 173 86 240 235 60 250 272 162 170 165 139 190 179 78 112 130 136 145 161 107 94 119 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 308 227 239 391 93 79 402 112 72 436 436 257 417 62 280 226 86 185 155 412 209 233 98 164 144 113 239 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 54 260 321 242 387 579 605 494 93 123 73 70 246 363 416 480 91 416 136 73 69 291 358 63 94 624 494 85 375 56 369 104 568 69 55 79 369 86 56 88 94 466 158 134 382 101 80 64 433 675 60 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 3716 5179 4137 6037 341 299 4736 1048 2100 233 124 2041 947 6176 3143 1180 6066 469 95 248 2400 2738 461 517 5272 4761 1733 462 168 171 4018 481 1268 307 2058 681 567 4157 83 370 69 411 66 223 3746 6474 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 143 293 261 460 93 534 441 103 218 171 102 85 309 219 376 244 223 296 149 241 222 67 148 150 335 262 177 200 136 182 90 331 55 164 115 78 242 316 203 137 171 309 351 441 152 319 99 223 235 221 166 297 148 88 246 300 74 275 330 314 112 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 71 102 65 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 83 76 177 183 107 105 250 165 200 334 120 107 199 69 77 62 115 93 131 311 64 142 198 118 108 141 92 126 141 152 200 181 220 68 156 186 273 72 99 67 145 200 62 93 76 191 152 176 104 66 64 96 189 109 59 70 72 117 137 168 153 124 184 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 618 199 119 157 142 211 161 51 82 68 74 276 92 97 162 73 129 189 208 915 62 60 107 101 82 181 89 284 81 344 262 213 832 83 95 314 90 154 91 521 573 153 147 72 457 860 131 78 243 256 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 97 115 313 208 161 124 66 104 208 65 51 140 75 52 57 66 71 62 152 78 171 81 81 59 109 73 92 128 92 151 160 65 97 70 117 67 67 82 130 69 89 266 341 85 65 73 134 107 156 62 84 75 78 67 113 160 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 87 87 9947 1905 5239 2745 575 1183 2694 97 197 70 93 53 1565 92 3247 3036 120 2821 65 82 83 87 1174 94 194 1929 1222 223 53 836 56 7095 9378 63 1851 96 2664 249 290 4138 147 146 1039 183 133 85 58 682 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 62 127 126 203 159 137 100 219 70 132 54 115 122 114 64 208 189 178 213 139 71 95 114 113 62 131 104 153 164 89 166 150 65 63 104 147 68 78 118 74 87 68 110 93 126 93 85 107 76 96 82 158 61 104 61 121 170 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 76 58 59 63 70 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 546 421 67 84 65 54 117 64 361 551 66 115 76 54 304 50 137 116 57 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 117 76 164 167 90 568 98 125 263 81 59 99 89 190 157 93 100 244 144 139 133 54 126 120 219 50 356 109 245 83 115 217 182 89 338 86 241 57 196 100 220 246 106 165 72 133 476 173 124 229 90 67 198 242 345 268 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 1201 1004 1541 1948 307 1489 239 230 2022 1435 1277 1140 57 131 2326 852 285 1830 433 913 835 1510 1455 1135 987 561 946 791 2296 409 2220 1423 591 2098 1515 584 792 457 1084 1560 886 1112 856 1691 1963 379 742 2092 2054 720 1623 817 1465 826 814 125 1377 1578 662 1209 424 1322 67 587 1254 224 344 1166 1028 743 1291 1203 1617 1479 1569 1464 159 1051 1019 978 1008 109 1361 1199 970 1366 705 1217 1454 883 1378 1518 2248 1082 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 933 948 1434 683 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 59 76 63 96 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 160 174 139 1508 84 646 400 490 433 976 219 135 132 101 128 303 166 170 134 246 103 77 142 722 79 247 101 60 494 325 246 282 180 231 248 248 112 250 296 210 362 194 660 178 702 179 367 240 241 174 727 224 143 69 412 85 109 431 1100 123 137 344 213 135 455 525 261 243 568 254 191 1125 262 221 197 265 128 97 281 139 85 348 480 813 385 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 65 207 327 146 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 90 91 174 120 158 147 162 92 155 62 127 157 105 80 92 203 196 93 172 175 69 71 79 143 172 175 149 60 133 59 111 74 111 140 100 78 79 75 95 152 149 149 75 76 152 63 132 108 115 98 56 83 69 167 172 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 192 537 525 539 520 214 654 1127 1158 893 2189 700 339 457 416 99 370 996 482 524 372 571 298 232 469 1495 216 589 427 295 1189 680 563 1005 494 755 408 665 394 710 868 603 923 452 1659 640 154 1490 488 837 784 789 510 1648 614 461 212 1159 260 363 506 825 406 378 905 668 391 1074 1242 769 780 350 684 621 2373 833 492 664 780 406 232 648 492 266 951 1049 1846 1089 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 88 116 135 65 75 99 73 273 119 117 119 96 109 98 69 164 89 134 70 64 107 89 99 192 146 122 83 185 76 206 76 275 75 96 131 61 87 54 98 183 99 117 151 97 86 100 92 82 99 202 108 281 74 89 69 118 81 202 96 57 127 62 115 213 103 59 271 131 127 83 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 87 58 62 67 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 58 114 106 63 72 62 79 53 76 65 78 76 56 108 85 60 88 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 61 55 34012 18958 165 186 143 254 85 58 121 73 68 102 177 74 152 100 66 99 124 76 82 65 80 121 109 71 146 83 187 75 125 93 68 73 250 79 170 53 22379 32428 130 74 156 199 91 15288 64 90 305 133 72 83 68 116 66 160 176 260 162 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 53 74 119 143 51 72 63 53 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 286 205 506 362 23598 287 15387 78 132 138 76 90 126 128 272 68 226 206 92 256 86 84 231 85 111 165 125 95 79 102 186 269 194 162 100 105 54 119 134 142 174 86 121 101 81 65 92 233 75 199 107 63 279 124 135 13743 24314 173 190 157 144 70 75 59 75 14680 248 156 201 247 132 73 187 352 65 541 132 85 80 284 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 70 348 203 140 141 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 2729 1376 5388 4318 1046 1219 740 948 3014 1427 1103 8857 4897 2036 7189 2204 3752 958 6233 7107 5489 986 2937 5514 5015 2637 2243 1890 898 3366 2192 5815 3134 6410 1173 6930 7929 381 5726 6572 2281 5779 4234 8077 1060 8883 3642 2308 3176 3195 2094 7414 2387 855 3511 7252 2725 1311 3013 5919 571 1328 6450 1056 3743 6669 8101 696 701 3288 1385 726 8355 5471 2998 1171 5920 7344 2062 7315 1575 627 5167 4058 1168 961 731 1038 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 6065 22018 11461 12487 149 14084 239 13427 15356 14240 13234 15393 9791 339 9649 5156 9992 19973 18305 18681 14195 19259 4566 8215 5524 13654 4403 13518 13940 9214 13633 18145 830 8001 21340 6483 10283 19476 9586 9088 13704 19608 969 15526 13683 16033 7774 13203 653 17679 13904 7797 15394 13760 662 23509 3668 21077 7125 7869 68 171 15971 15294 669 6314 20224 20456 14107 14096 13929 130 20232 6380 15211 20185 22066 8115 18465 18610 2855 23210 7606 6072 22541 14495 13097 14130 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 20081 11908 12269 16418 11630 9305 13317 9197 11839 18170 7761 13691 8220 7971 10680 21535 17313 15065 17840 8294 16608 19603 13269 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 57 176 64 90 65 88 52 73 169 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 1419 613 107 68 80 63 131 55 120 99 68 71 73 100 53 82 211 1041 71 61 75 515 70 65 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 154 115 195 160 2756 127 999 307 259 334 198 270 115 155 124 80 213 210 189 166 84 102 91 696 183 108 405 489 90 77 185 76 107 70 257 284 105 193 204 205 93 242 129 444 67 89 234 267 123 183 165 96 346 1757 251 88 129 203 294 279 173 179 848 247 138 145 153 115 163 93 207 169 142 161 355 520 138 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 62 75 89 135 73 70 74 55 61 108 146 138 80 126 88 80 81 50 72 113 78 71 80 62 76 60 76 70 70 67 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 845 1081 2942 1152 10612 1433 8095 9681 47772 33042 18849 25149 1328 500 10936 732 1542 1533 260 342 279 357 1815 582 6675 48897 578 3106 1462 1036 8406 1359 1018 1395 710 1004 1872 294 7889 8995 3304 281 914 176 29484 16976 1253 14178 754 40494 2318 920 3366 33783 1313 352 412 1278 767 2064 6594 11677 247 794 710 1799 736 832 10733 4161 2296 5494 362 1037 38104 769 238 1346 1988 382 831 883 2011 1170 790 22787 27237 1456 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 124 164 102 60 193 138 122 81 65 170 57 108 87 103 90 61 105 53 104 84 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 619 907 2510 780 9070 1145 6851 8558 44295 29625 19334 22930 1126 379 9505 569 1282 1243 243 259 191 286 1663 422 6202 43014 437 2739 1390 853 7121 1036 886 1165 635 766 1476 206 7007 8074 2644 247 769 91 28076 14758 1032 13411 639 36953 2150 692 2763 29124 1145 306 361 1035 618 1697 5606 10019 186 743 626 1440 683 682 9310 4050 1917 4475 240 829 37195 616 187 1151 1824 294 647 678 1602 939 623 20425 23818 1258 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 6923 5946 67 62 60 89 113 65 51 4737 8043 119 3430 89 54 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 74 92 104 1182 819 143 242 175 193 287 83 131 60 102 232 59 168 85 93 101 123 134 88 227 194 63 118 171 67 108 373 52 76 922 1286 82 148 108 619 208 63 89 75 199 298 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 1056 1061 2577 1483 18408 841 12531 7115 36822 27223 8939 22915 919 495 9291 475 811 932 424 364 336 1087 1229 1037 4199 38389 279 1884 789 540 5593 1428 1435 711 414 863 1610 1028 6013 4699 3069 552 927 222 19960 12253 772 9167 1454 32588 1178 634 3493 22506 1561 385 244 1086 402 2902 12374 20084 300 448 1787 1434 664 2121 7807 1998 2518 8479 503 706 22779 713 225 712 1652 454 833 2237 1867 1103 1992 17976 19154 1246 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 61 82 185 499 347 376 421 86 65 3030 2650 216 78 1726 66 133 68 61 69 1135 383 504 350 58 425 75 130 142 61 103 208 1173 1410 374 84 278 2822 2250 84 791 53 309 236 242 2647 119 57 178 63 203 388 483 85 243 157 193 1267 458 329 204 203 80 611 127 188 89 82 106 73 2023 2971 147 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 303 325 405 172 542 312 1690 383 138 140 64 85 99 56 207 498 331 115 117 84 222 182 138 192 1022 71 496 462 359 246 222 297 142 110 481 194 81 63 108 190 211 68 186 66 160 81 104 115 103 78 2070 105 121 68 75 256 289 101 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 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 106 102 176 131 1645 149 1090 717 3453 2635 681 2242 86 1002 64 90 111 109 118 370 3557 136 84 574 163 135 79 135 108 563 404 285 83 1934 1224 86 850 170 3025 70 348 2198 139 93 278 1131 1719 136 135 181 798 143 241 788 1874 66 124 87 278 208 83 179 1722 1792 107 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 71 57 71 64 92 75 73 57 56 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 134 146 128 51 76 55 150 92 84 106 65 80 84 69 74 69 83 70 65 62 314 133 119 55 77 112 154 59 75 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 123 68 111 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 300 1735 1023 63 73 116 1003 1799 1834 60 77 65 62 82 87 956 870 942 1707 722 101 62 691 279 1247 69 59 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 138 62 122 348 188 1540 193 54 59 99 145 273 295 97 90 56 113 66 131 151 477 56 178 264 140 241 197 171 329 93 63 98 87 110 1459 56 105 179 167 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 92 117 122 88 511 60 133 115 247 107 55 86 96 108 61 159 60 455 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 103 64 310 114 147 104 144 220 152 85 115 115 100 54 96 74 233 145 85 188 106 73 88 81 175 116 106 104 101 141 133 152 126 117 125 155 62 163 61 117 106 80 90 211 93 194 124 195 83 89 86 144 152 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 745 2248 1831 1245 333 5413 351 8026 9063 6360 5407 1518 2280 121 1136 894 1388 2797 5782 1239 947 1313 828 866 527 13159 710 8775 5520 1596 8873 6643 381 778 2848 783 2051 1114 1128 943 4306 4218 390 836 6283 1600 1336 6883 226 7202 3977 647 5417 5121 228 3489 491 3227 1000 1947 87 309 1261 4691 170 767 4670 2831 2429 4905 3952 1567 732 7882 2818 3658 793 3779 1172 326 1536 857 757 2628 4092 6446 3926 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 251 173 337 351 1345 313 1085 84 88 57 64 148 174 407 227 204 76 242 103 100 307 198 118 97 276 111 181 169 94 151 67 72 624 116 162 100 112 103 72 59 162 82 71 131 328 69 223 148 109 1054 1985 145 209 130 166 369 120 72 863 167 74 161 186 544 136 59 193 386 476 105 98 91 87 147 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 177 70 145 59 91 65 66 94 112 79 51 105 70 86 85 137 64 71 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 56 67 189 111 303 432 153 67 363 130 69 87 100 135 71 118 117 73 77 659 408 115 95 153 84 67 70 72 111 70 130 444 63 114 204 205 54 110 109 85 124 94 152 128 467 210 55 156 70 114 138 82 80 154 105 55 148 86 107 115 113 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 90 144 136 59 165 125 286 238 165 198 96 109 74 63 197 274 168 54 80 70 481 221 102 207 231 62 85 130 180 67 112 164 263 57 136 167 178 293 232 74 97 120 167 59 172 116 70 103 204 63 108 195 91 81 207 153 194 114 198 81 174 138 105 242 73 76 101 62 58 147 202 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 1681 3909 1535 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 81 185 174 131 111 319 110 129 70 196 221 135 216 122 172 66 178 110 349 178 109 173 153 245 108 90 176 103 135 123 175 154 148 119 114 103 94 62 164 255 136 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 427 489 422 603 2816 473 1044 601 446 354 397 427 232 57 346 159 243 328 1166 727 513 162 197 440 94 914 117 701 356 176 717 1105 151 145 219 711 184 170 102 541 1510 65 373 464 273 274 455 115 384 205 114 548 371 639 109 506 204 432 3238 2068 439 138 209 850 248 489 531 630 1070 373 224 229 417 764 201 328 748 148 424 539 298 225 413 693 461 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 112 162 87 72 149 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 53 87 78 74 80 61 78 69 56 80 145 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 258 107 409 274 96 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 127 178 548 406 748 237 221 406 188 232 175 512 70 93 425 163 98 199 129 418 319 251 204 249 170 419 133 234 519 334 482 144 286 418 272 273 313 375 175 489 241 167 371 392 446 364 381 417 467 242 287 113 218 288 485 169 267 202 319 292 298 292 171 343 272 357 589 316 245 147 297 187 316 127 418 227 203 325 138 298 143 101 179 309 164 169 200 133 273 344 278 230 512 181 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 9459 14001 19239 18101 14091 4717 13233 7155 7735 4980 7364 4958 4013 418 3362 1111 2947 17173 6127 4412 2689 1455 7129 4386 2201 11537 1223 9067 3852 2364 7609 4821 1024 2780 17510 2240 6544 1431 2113 3173 6633 5837 1337 3544 7026 4751 1985 6004 557 7379 5167 2906 4994 5555 807 3155 2473 18722 1686 4153 4573 16796 3138 3742 713 2689 3955 4137 3392 6420 4700 12912 3887 2016 6630 18382 3012 3203 4212 3931 8845 1770 14389 3391 5726 5275 8126 18564 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 163 181 271 319 471 109 268 575 489 429 302 421 121 283 58 178 177 177 185 135 122 101 159 742 179 112 71 534 339 66 167 196 197 97 224 179 313 187 75 128 442 399 116 404 97 430 95 131 256 481 127 59 272 65 202 136 523 135 123 218 140 243 342 113 240 210 169 161 347 218 102 138 172 194 96 264 267 103 224 433 637 210 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 68 554 439 396 862 349 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 99 114 170 72 105 141 51 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 71 69 397 160 285 257 434 312 323 103 121 72 367 265 189 99 84 608 255 155 75 260 347 226 244 61 90 148 363 263 297 131 422 312 109 284 129 225 265 92 317 554 232 135 235 324 169 149 146 224 293 248 349 273 241 115 279 69 219 310 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 1571 1246 3197 4816 2450 4406 17884 15372 5410 2167 1483 1798 349 1226 2522 16221 12311 8686 1411 2289 995 20629 461 4976 2726 767 4315 15050 11216 2233 9807 654 900 1413 7029 18018 11903 4658 2076 690 18756 14451 2226 11951 6667 4164 11847 1047 3022 759 3255 9706 2240 8948 14681 2409 4036 4623 14863 9244 16802 1969 11376 11989 4860 12398 1502 3303 339 3131 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 224 100 98 60 69 59 67 62 172 107 112 53 100 145 214 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 84 199 291 59 59 85 62 306 252 249 87 81 70 61 128 74 62 132 67 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 74 77 68 74 186 87 135 84 71 79 65 114 89 144 75 80 140 66 106 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 137 116 80 69 68 95 120 73 75 130 107 71 109 92 71 102 90 114 59 62 119 103 148 67 74 86 81 72 99 65 80 96 70 105 69 154 73 71 91 134 72 75 56 119 71 137 53 83 111 92 91 80 53 79 76 120 76 62 61 69 91 63 104 79 78 95 64 76 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 61 64 74 60 71 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 67 60 76 54 95 81 78 73 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 1019 697 1187 1912 805 1024 337 429 1209 1810 1477 1387 74 76 1122 1060 121 1195 278 750 1280 3384 2603 1974 163 529 639 684 2779 528 1313 948 550 1441 4361 359 1069 896 1044 943 258 641 618 1570 3121 403 2080 1378 950 564 1946 146 1591 955 823 196 1393 1282 380 3262 457 1165 105 492 659 394 1910 884 272 1166 3809 369 1065 1718 1092 169 2687 931 1789 862 69 3140 1318 829 2613 621 109 1305 649 242 1118 1392 1245 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 89 102 81 62 82 95 63 253 57 61 62 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 282 12868 168 17303 14640 12334 16920 12762 4091 11402 1865 6874 10452 7007 4600 1695 5779 17242 2316 16514 14017 4022 16787 9320 7128 6507 4406 5704 9237 8098 11560 6075 16660 13113 3776 15766 11142 6500 8058 5829 17279 7041 1382 4023 3579 170 306 5595 11765 5724 8198 14732 9929 7860 101 8886 5934 13823 7309 8034 2937 6787 2153 17048 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 59 64 1930 3472 2086 1642 8256 2863 471 2220 248 791 1134 726 455 75 219 1066 4422 268 4179 2157 441 3515 1017 61 835 735 477 1058 1673 938 1365 74 656 7101 2755 406 2577 1649 740 888 621 6260 803 132 412 340 641 1600 59 655 895 63 3623 1232 911 962 713 1881 60 768 902 343 808 211 65 4425 8029 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 57 95 125 1263 103 689 124 114 103 1215 435 65 395 65 71 90 204 185 103 93 114 64 184 302 97 105 1030 408 104 60 89 56 863 705 1202 83 70 491 74 531 61 74 162 77 58 76 123 734 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 526 413 321 653 229 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 253 207 127 76 60 89 87 81 63 74 153 72 141 82 65 126 102 74 120 70 146 279 66 60 119 71 51 119 143 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 160 161 416 354 242 315 333 291 1062 489 357 152 322 211 279 502 459 311 190 244 173 280 619 81 522 206 129 473 420 293 249 181 199 404 225 232 494 493 453 419 529 612 483 101 397 161 208 400 218 313 595 250 359 186 161 154 366 230 188 321 165 501 266 684 679 373 543 168 384 174 242 321 285 377 170 365 285 191 254 534 873 261 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 94 422 132 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 76 75 67 52 72 61 60 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 643 605 292 607 429 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 224 147 274 325 108 171 165 146 263 174 123 163 222 166 142 87 94 105 69 255 213 127 212 171 90 107 87 241 83 198 126 111 225 152 169 135 54 82 209 225 120 153 134 122 70 88 144 186 178 182 133 88 121 186 163 107 111 155 123 298 68 186 313 213 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 94 236 100 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 389 239 441 564 139 160 212 163 322 239 120 217 89 368 176 184 119 115 162 103 372 256 122 191 204 112 153 110 297 95 128 260 116 183 300 173 66 256 160 97 104 303 259 156 221 67 209 78 131 72 127 149 258 204 312 169 123 165 237 163 112 95 192 208 459 99 254 421 440 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 60 135 97 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 802 746 336 971 481 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 349 218 401 527 80 98 178 156 225 237 121 233 250 126 107 113 137 147 108 291 146 95 176 153 103 98 128 351 96 185 218 127 193 208 173 147 85 109 304 286 114 215 194 121 91 78 253 150 189 83 104 127 247 107 77 145 160 408 83 225 388 378 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 162 106 189 316 57 98 97 96 82 101 92 67 58 151 88 121 98 132 86 58 62 118 81 93 56 128 106 56 76 53 81 140 90 118 109 86 83 63 193 106 215 179 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 127 99 167 126 86 142 65 90 124 94 120 90 85 233 91 95 62 161 151 102 148 61 113 96 91 72 292 99 64 71 84 94 129 71 90 116 93 75 70 133 93 65 88 84 63 52 84 71 123 107 96 173 93 128 82 88 181 63 110 76 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 53 60 64 85 54 79 79 66 63 85 61 100 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 102 84 85 54 78 96 94 71 94 63 171 79 103 57 62 80 67 88 84 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 6798 12939 19401 16359 2293 20505 1528 20207 22372 22319 21771 19209 10710 2086 15332 3848 14115 18488 20818 14051 7993 13865 10691 6106 8260 17615 4406 16981 22361 8130 19246 16535 5907 9991 19218 7784 15615 14424 7491 13186 19744 15549 7878 8978 22594 18253 7100 22611 3378 21546 18497 13375 18756 21559 4959 21503 6439 22154 6148 9893 1555 3216 11377 18581 4423 11143 16696 19791 17842 22080 19711 1099 14127 7521 21774 15650 15703 12410 15993 12387 5787 18888 14311 8458 22011 19623 21680 19035 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 18370 12660 11030 15900 10812 9507 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 120 51 62 227 118 70 278 158 135 210 59 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 59 59 80 69 64 60 350 80 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 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 991 4144 1538 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 55 1343 65 829 133 148 119 104 61 237 144 73 144 89 69 78 71 61 128 108 65 62 875 2345 67 76 83 89 706 146 92 57 55 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 230 90 79 112 234 211 65 80 72 112 175 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 322 227 209 726 294 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 127 77 191 81 83 70 147 119 92 95 124 162 91 139 113 73 63 172 92 115 58 161 71 135 117 81 150 68 93 75 82 155 77 111 125 71 170 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 53 85 94 65 94 69 75 69 77 55 79 85 71 80 83 61 71 64 52 87 79 62 131 62 66 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 562 240 283 722 231 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 63 60 134 59 63 58 61 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 2618 11679 3951 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 72 112 87 64 82 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 678 330 340 1511 496 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 63 50 261 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 116 378 251 67 56 90 89 71 117 104 70 69 59 55 137 67 69 51 87 56 54 120 220 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 64 79 104 115 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 72 158 89 54 99 121 67 94 80 58 59 123 92 113 85 76 141 116 110 118 116 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 91 67 105 163 101 155 72 57 86 96 79 114 114 133 86 103 113 72 50 53 88 85 95 82 64 157 80 57 110 70 72 156 74 115 78 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 260 115 116 431 161 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 73 61 80 52 51 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 72 673 275 310 207 159 143 70 168 211 405 212 153 149 330 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 108 90 586 149 84 60 364 117 126 141 81 148 71 72 217 195 62 328 316 105 224 1021 113 136 168 322 117 138 155 112 205 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 55 94 73 82 85 60 69 77 73 83 66 65 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 72 54 73 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 344 244 359 366 166 159 106 174 332 325 264 261 63 77 362 250 192 286 128 264 188 251 289 276 239 248 199 197 406 162 166 100 191 373 293 259 323 199 190 302 229 241 268 332 252 239 263 261 348 214 244 195 333 188 285 97 317 347 229 198 188 298 100 196 194 115 122 276 121 229 232 159 302 221 224 288 128 365 203 212 198 114 125 236 253 332 194 259 285 193 378 369 370 240 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 77 73 70 54 61 66 62 68 68 58 68 82 83 58 62 64 61 76 57 75 71 60 84 65 54 79 59 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 469 438 358 683 479 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 88 57 82 69 125 69 94 70 78 60 105 50 105 74 87 140 86 98 168 83 61 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 134 140 133 149 169 195 222 126 214 156 114 87 132 62 108 179 218 145 154 147 86 107 121 226 215 142 97 220 195 98 155 196 127 132 110 121 148 212 208 92 114 247 179 83 224 97 180 127 155 71 173 201 97 210 62 205 71 82 156 124 155 128 162 159 132 154 165 168 139 161 179 109 80 190 195 120 134 122 165 158 87 206 187 202 176 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 230 209 494 550 127 203 109 65 435 380 211 489 553 260 189 406 111 314 119 365 379 264 142 271 217 205 528 137 414 163 237 366 213 222 424 259 266 501 198 252 299 558 473 411 325 556 521 154 350 217 232 332 435 71 313 464 208 271 223 459 258 311 70 186 303 167 257 242 252 397 217 427 481 91 260 306 256 165 101 247 292 251 360 171 226 282 215 389 304 464 285 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 61 69 61 136 68 62 89 64 73 66 60 63 56 68 106 84 82 92 73 83 71 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 74 107 176 95 114 58 77 69 75 121 80 74 79 67 118 76 92 69 60 83 108 173 60 63 101 51 89 62 60 108 62 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 396 2707 1487 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 136 215 216 516 91 262 300 246 182 232 305 257 118 174 167 138 205 124 234 60 69 226 233 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 417 99 792 682 66 200 76 222 192 120 182 82 549 755 234 506 298 487 154 93 388 236 302 647 273 240 309 211 239 395 268 198 352 407 179 399 794 58 325 424 583 86 430 316 180 467 518 225 303 432 632 482 115 590 187 391 138 373 168 62 329 644 88 104 319 170 370 559 98 136 151 245 598 85 358 480 231 112 79 119 620 361 445 253 87 533 437 67 102 94 122 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 105 94 224 210 193 169 143 119 188 142 124 197 68 88 214 139 115 144 112 172 154 137 174 83 88 171 103 93 176 143 197 123 125 194 164 168 130 132 111 216 123 90 135 166 195 204 216 220 177 108 162 103 179 169 228 145 103 137 121 133 163 188 133 162 110 130 198 164 112 127 163 114 179 107 150 176 106 125 109 134 100 66 128 189 99 161 97 142 123 142 148 115 195 119 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 58 127 228 146 224 182 277 271 107 193 185 205 125 146 199 62 318 244 142 154 110 118 298 100 226 199 107 254 81 135 148 80 126 200 74 104 105 130 341 142 240 240 144 196 107 56 130 230 162 161 102 106 208 166 204 198 131 122 123 130 140 97 155 183 220 134 168 114 141 57 93 84 149 111 117 124 101 197 211 113 250 79 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 65 113 112 412 89 206 104 92 83 97 108 105 64 75 111 99 77 78 66 95 91 123 60 83 60 95 71 110 109 56 138 64 83 104 80 116 107 87 117 76 94 62 111 85 80 94 92 81 86 89 131 90 211 430 85 81 92 86 56 104 331 87 64 85 96 64 90 57 80 76 65 63 98 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 210 150 320 270 663 112 788 386 246 447 863 284 57 663 183 382 206 165 251 165 73 160 468 389 515 214 713 871 428 784 136 69 175 149 130 523 65 545 473 276 196 117 102 366 962 263 251 53 347 285 238 295 450 92 97 155 191 242 324 70 251 698 97 166 105 144 240 303 756 186 159 227 197 121 175 446 237 173 114 244 303 103 317 456 190 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 112 243 273 150 84 232 352 233 141 218 196 281 188 272 192 85 166 124 264 230 154 87 101 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 92 82 128 105 128 87 104 60 104 109 75 72 131 67 76 62 130 54 71 89 72 87 88 64 80 154 58 85 81 52 60 121 92 57 115 90 75 103 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 59 64 90 95 62 82 63 110 64 83 67 113 101 71 52 71 79 64 58 59 79 57 61 83 67 68 71 60 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 720 437 740 633 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 54 75 51 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 65 83 57 69 59 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 95 193 115 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 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 1288 404 1617 1399 110 118 393 294 95 674 331 210 150 380 608 144 86 139 352 128 499 103 77 291 273 706 265 115 80 336 510 97 103 86 90 417 76 125 278 99 344 352 230 132 212 600 1006 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 571 140 1237 959 218 397 131 401 317 125 290 1603 783 181 1120 532 1378 112 169 585 569 501 680 939 257 663 463 226 1065 711 242 449 590 194 501 1251 890 1141 628 166 529 556 303 1459 1073 219 295 402 581 582 478 363 342 208 516 117 884 922 147 200 627 332 358 628 290 439 401 136 819 433 284 75 120 569 339 582 452 917 773 61 267 179 95 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 58 64 77 64 67 65 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 57 71 77 58 50 75 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 95 227 145 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 65 55 69 67 128 82 71 75 79 101 80 78 58 59 64 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 65 62 88 56 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 140 135 166 249 358 100 180 129 104 107 197 149 109 144 94 59 84 133 154 64 142 94 59 101 60 142 304 100 98 111 85 263 155 151 299 52 52 133 148 149 218 61 69 130 55 63 64 63 118 192 233 166 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 57 85 83 73 58 72 67 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 68 107 106 140 117 85 121 95 58 63 76 72 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 75 71 55 59 66 71 94 99 80 63 77 75 65 115 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 544 785 636 922 700 137 329 311 133 883 481 193 886 383 447 64 763 703 287 82 650 80 201 320 93 84 662 77 63 559 925 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 65 75 59 69 52 72 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 64 96 93 133 50 77 105 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 787 435 614 716 401 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 339 401 68 178 286 230 470 439 287 171 295 195 97 211 417 174 60 90 125 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 85 59 125 173 112 131 99 101 94 163 66 119 65 110 120 77 63 75 185 150 105 67 140 93 71 91 123 59 70 68 120 182 139 114 56 119 109 61 67 99 93 94 84 55 91 81 92 104 127 97 211 79 70 57 86 75 65 71 92 107 81 83 106 139 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 121 106 102 153 69 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 265 134 103 85 69 71 79 98 240 105 102 57 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 60 62 130 129 96 210 71 96 70 160 60 120 115 60 69 60 64 76 99 70 89 58 161 66 158 54 84 77 159 68 109 65 98 55 125 115 73 73 66 82 244 93 56 67 84 71 115 82 174 108 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 2232 3230 1347 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 66 2568 4168 2705 71 82 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 386 174 738 624 117 153 81 148 455 202 148 1218 688 251 964 279 527 132 844 1017 819 134 393 769 721 375 302 245 128 452 296 842 455 938 163 938 1064 804 897 333 833 580 1202 153 1185 484 339 471 400 240 999 367 115 470 990 357 177 409 832 191 920 147 499 973 73 96 405 210 60 1120 754 421 190 875 998 309 984 225 71 762 554 142 121 108 120 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 600 2322 1122 1177 1259 1281 1652 1272 1368 1441 952 949 493 974 2009 1885 1784 1331 1899 453 770 516 1308 436 1307 1298 884 1296 1918 74 770 2173 604 1018 1759 945 916 1296 1994 99 1490 1304 1469 745 1400 72 2056 1341 731 1198 1262 83 2071 384 1879 708 796 1579 1620 76 626 2023 2013 1376 1475 1327 1937 619 1503 1912 1955 797 2118 1804 279 2291 735 588 2091 1309 1278 1299 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 71 308 155 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 898 315 60 125 75 60 57 56 116 553 258 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 208 106 691 103 537 669 3221 2287 1321 1728 73 60 773 71 102 110 136 435 3266 58 221 109 88 610 88 101 109 80 73 147 68 558 641 228 78 1977 1168 81 971 68 2674 160 83 215 2282 88 157 441 759 113 70 731 296 134 367 87 2602 64 89 107 66 129 94 73 1576 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 67 211 73 740 79 588 675 3681 2402 1601 1904 108 778 118 125 156 523 3562 240 105 71 573 100 69 113 55 118 526 594 236 78 2371 1173 112 1125 62 3105 185 51 206 2412 118 114 74 141 479 851 75 83 125 70 785 348 162 384 73 3074 88 156 150 76 84 1686 2018 115 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 695 611 483 804 353 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 75 77 136 108 75 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 102 130 279 160 1968 76 1323 758 4084 2994 947 2480 112 992 75 81 108 62 133 141 128 448 4182 227 79 61 624 161 137 62 79 77 146 101 628 546 326 87 91 2249 1336 80 1040 162 3535 144 71 379 2458 157 117 325 1287 2108 62 63 195 127 65 259 870 199 287 854 2497 100 98 184 204 200 122 211 1928 2157 175 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 315 297 176 95 138 128 308 203 84 239 115 214 267 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 61 63 65 73 165 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 68 89 281 89 66 171 81 66 54 292 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 202 150 91 474 335 95 265 127 444 68 240 149 109 417 273 148 238 89 100 224 218 207 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 66 54 71 54 68 56 77 65 54 61 60 69 50 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 199 136 97 177 201 103 76 88 197 63 73 114 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 63 187 157 138 493 757 853 559 612 119 204 89 61 133 283 492 83 92 134 86 104 1255 69 793 616 170 856 615 66 290 62 224 101 99 104 381 438 89 631 165 103 685 686 434 529 508 281 61 338 80 192 128 508 89 467 272 247 481 424 160 778 249 362 90 350 115 143 73 238 396 629 377 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 81 221 140 157 297 108 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 301 210 167 317 129 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 78 287 106 85 70 63 63 130 110 141 80 106 115 79 158 80 66 60 62 333 209 131 105 61 75 59 111 88 87 70 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 68 62 66 75 59 55 57 73 69 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 1165 1760 2307 2285 1323 490 1241 675 775 496 727 478 373 323 113 299 2023 581 488 265 155 837 432 215 1035 120 939 395 229 770 501 103 283 2251 236 649 144 235 344 677 555 119 381 695 486 215 619 753 500 306 498 596 103 310 268 2401 134 434 460 1519 309 324 56 253 392 403 361 636 481 1211 414 211 658 2283 311 299 413 382 1125 157 1735 317 573 551 820 2282 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 70 77 64 66 72 60 56 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 66 143 55 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 190 158 429 612 320 574 2338 2043 690 259 208 221 54 151 351 2150 1622 1054 206 296 110 2748 63 659 320 88 595 1946 1483 307 1270 84 101 201 937 2436 1496 597 241 73 2462 1784 303 1606 847 567 1562 126 409 96 416 1339 265 1158 1969 310 536 603 1883 1199 2159 255 1507 1622 662 1573 207 465 449 675 480 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 68 55 74 80 73 62 78 68 59 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 134 87 239 326 127 203 285 217 230 176 159 186 93 183 517 427 232 117 97 430 162 128 84 259 716 157 89 155 141 93 69 269 535 370 228 156 97 349 247 138 160 263 181 520 197 58 103 312 140 183 584 144 303 188 457 122 267 107 498 202 106 454 75 209 177 240 177 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 1834 2456 2093 1802 2276 1837 578 1642 242 975 1482 1018 680 232 748 2612 326 2602 1933 577 2490 1366 1063 931 598 828 1270 1207 1560 867 2663 1875 549 2294 1589 965 1157 791 2281 1013 188 558 560 73 779 1671 817 1190 2029 1415 1136 1275 840 1953 1022 1162 432 961 326 2546 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 116 268 429 260 219 1014 377 60 289 98 143 107 55 112 548 517 262 61 459 162 95 105 156 189 145 159 105 934 358 322 212 89 145 84 814 126 56 86 90 215 83 131 459 135 106 126 92 256 111 119 56 125 540 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 129 126 65 143 65 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 177 122 105 187 107 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 77 68 55 59 55 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 76 233 74 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 499 1003 1509 1153 193 1552 99 1410 1672 1739 1621 1368 754 181 1136 291 1071 1394 1415 1083 528 972 802 464 600 1514 359 1376 1602 647 1527 1065 427 725 1476 605 1206 1046 598 984 1448 1053 577 680 1414 1336 536 1646 270 1756 1352 1031 1361 1476 386 1551 474 1603 492 772 110 246 774 1494 345 830 1631 1388 1371 1552 1368 73 1020 556 1750 1152 1214 862 1195 897 453 1387 1101 647 1610 1448 1490 1413 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 1237 1362 1087 1415 1445 928 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 278 189 123 580 228 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 574 301 280 1205 391 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 80 175 159 173 67 171 122 166 73 118 119 80 166 169 899 487 93 80 511 250 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 72 54 85 57 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 122 78 97 87 89 55 86 83 85 69 55 65 65 86 83 97 85 105 107 70 72 111 62 50 65 124 66 76 102 84 72 64 70 76 83 106 60 59 173 82 73 59 60 101 82 103 110 88 72 85 72 68 86 64 79 104 78 78 80 71 74 68 87 65 79 72 164 119 99 72 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 395 291 574 599 434 287 416 324 84 109 188 269 369 371 577 426 431 507 406 625 332 99 553 329 270 479 417 341 99 400 101 217 441 159 169 581 458 323 405 514 338 362 376 401 65 573 653 264 478 357 171 314 179 395 500 456 298 224 377 118 556 459 414 489 383 440 644 476 169 361 433 118 519 355 392 272 473 400 371 165 337 357 131 446 379 607 311 362 419 400 320 298 212 356 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 442 363 322 582 425 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 77 86 58 72 85 88 102 63 148 86 64 67 67 81 99 76 68 93 89 66 53 65 72 64 58 60 94 66 65 62 74 65 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 54 55 56 64 55 50 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 50 79 63 60 85 57 63 55 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 652 483 148 951 578 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 84 109 89 86 139 83 59 60 76 142 153 180 153 72 73 61 85 85 82 64 64 91 83 52 66 104 129 69 75 82 77 94 64 58 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 62 95 71 77 77 64 88 56 51 75 62 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 465 139 765 766 138 270 117 84 258 264 195 274 147 78 642 762 269 546 340 630 214 126 449 274 103 351 705 317 331 340 250 297 446 335 281 422 449 229 513 858 96 382 502 660 131 527 411 242 462 549 319 358 489 689 567 142 610 233 456 181 445 249 199 357 687 161 139 375 249 431 605 144 222 215 317 636 137 413 514 302 169 108 166 707 438 539 310 165 597 479 115 182 164 186 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 73 102 151 177 150 134 120 88 149 131 97 152 81 81 156 106 93 85 70 152 115 124 110 74 72 137 87 113 82 136 93 114 144 127 140 82 88 68 142 99 60 103 140 146 151 148 169 143 99 167 66 69 85 179 112 102 85 80 102 124 126 88 124 73 109 154 110 83 76 128 69 140 83 137 137 100 108 82 107 79 103 139 70 146 103 101 107 119 78 139 92 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 94 55 170 91 99 105 81 138 150 148 148 76 56 154 117 71 63 52 54 112 78 60 97 129 68 80 67 114 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 68 217 105 67 59 67 78 65 61 69 75 76 68 76 66 59 109 124 236 60 190 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 722 517 1161 947 381 2178 496 2549 1195 847 1510 2701 878 249 2072 660 1286 708 521 819 617 349 552 1572 1398 1733 778 2456 2825 1390 2578 495 267 605 474 514 1631 258 1825 1513 1037 775 408 473 1254 2996 866 907 252 1090 976 812 993 1462 330 408 542 603 753 1098 326 282 893 2364 410 621 400 483 821 1056 2520 177 678 643 880 701 519 598 1357 878 572 412 819 1078 374 1088 1709 701 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 97 190 358 97 120 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 80 328 492 695 471 254 591 801 514 329 594 538 76 649 263 566 456 76 66 216 543 320 752 128 75 135 518 557 194 132 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 65 63 52 53 107 64 61 84 83 57 57 64 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 77 149 126 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 1125 339 1293 1302 112 110 334 254 87 616 319 205 147 327 553 131 83 154 298 96 387 86 79 243 249 611 245 112 96 267 458 86 126 76 104 380 80 120 253 78 324 314 224 138 181 532 890 741 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 483 122 1036 779 179 314 81 355 287 112 233 1332 704 161 937 458 1188 121 155 511 505 466 572 816 193 574 390 190 930 584 223 339 444 193 446 1129 688 862 504 134 436 464 272 1268 902 200 263 320 484 494 423 321 286 190 422 109 752 726 136 191 567 280 324 526 281 63 349 349 109 725 358 264 82 142 501 306 493 373 728 647 64 217 168 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 75 64 76 63 63 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 440 408 100 109 132 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 90 122 160 207 276 83 166 103 94 87 186 109 107 145 73 64 131 122 69 124 63 54 82 90 245 102 54 69 97 75 202 64 131 128 224 74 72 105 139 104 159 53 109 128 113 91 166 184 131 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 95 140 64 88 178 177 205 113 116 113 90 159 132 66 94 105 97 121 107 91 75 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 69 109 91 140 119 72 114 86 57 79 64 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 83 109 70 52 57 65 80 84 122 115 94 107 130 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 708 953 805 1189 76 63 939 183 398 387 182 1202 637 213 1176 99 446 554 91 79 1040 855 347 124 792 88 265 90 383 128 145 831 91 70 717 1185 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 58 113 106 1372 441 181 185 81 69 121 96 149 91 85 149 73 79 96 65 136 111 78 97 80 136 74 90 96 172 72 56 164 177 350 746 93 144 113 118 423 95 145 64 102 144 118 143 127 73 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 853 76 178 70 85 111 81 56 76 322 74 89 120 71 72 281 158 520 62 163 198 236 60 163 300 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 401 236 331 312 186 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 261 294 60 146 295 176 372 205 296 126 221 133 79 149 274 100 72 134 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 123 70 90 86 57 71 112 70 68 243 126 81 93 65 79 80 82 66 68 156 88 138 72 95 74 84 80 105 64 74 95 130 57 127 110 72 86 64 93 86 92 79 61 92 87 81 138 66 95 78 116 82 91 91 58 91 60 162 85 102 118 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 179 82 68 90 65 88 77 53 64 81 81 78 58 148 59 70 75 52 68 121 52 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 512 274 279 466 245 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 825 967 1541 677 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 103 76 178 148 88669 57612 101 84 69 90 67 65 87 64 89 64 109 62 116 68 53077 89396 75 59 54094 89 61 95 59 68 67 67 151 182 53 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 391 215 754 588 186 169 87 156 481 202 143 1231 666 273 967 298 525 148 811 957 681 150 436 736 692 376 315 277 122 471 314 849 464 880 155 903 1094 56 765 890 333 738 531 1209 158 1188 489 369 469 391 248 1024 374 122 486 988 379 164 402 811 76 151 939 164 555 915 1205 91 96 387 218 82 1058 717 400 194 867 951 301 988 224 79 691 578 167 116 114 155 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 650 2238 1079 1177 93 1319 106 1299 1749 1469 1340 1421 1020 1010 499 1021 1840 2023 1903 1411 1872 509 884 611 1330 494 1369 1330 946 1357 1674 89 799 2362 669 1062 2015 1003 964 1310 2066 105 1590 1379 1649 818 1331 83 1713 1471 813 1499 1268 79 2373 397 1912 751 844 94 1587 1248 84 664 1839 2196 1353 1314 1267 2033 628 1358 2189 2320 848 2031 1890 307 2322 780 667 2219 1754 1365 1378 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 2122 754 1004 1162 1436 1639 918 1517 994 1409 2060 827 1605 1078 852 625 778 2175 1524 1273 140 799 1976 2235 1748 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 694 229 1181 623 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 95 65 52 435 2590 1235 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 103 151 215 919 683 420 505 256 165 1025 95 179 56 93 186 203 87 590 385 289 824 93 736 67 130 219 100 56 98 803 473 594 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 85 275 245 297 1295 780 574 632 286 69 175 1348 87 222 194 239 85 81 828 417 419 1042 88 65 823 52 59 183 274 257 115 141 1044 54 600 711 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 82 523 861 409 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 328 255 184 756 219 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 56 75 161 74 591 348 347 1684 1257 456 1071 446 69 56 204 1754 97 55 297 96 64 57 302 211 164 948 525 460 73 1464 179 999 83 64 122 488 547 88 72 107 410 97 105 261 1003 86 87 91 66 79 856 907 90 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 86 56 348 344 213 146 73 64 156 198 58 366 270 124 62 313 71 91 158 78 256 345 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 153 68 117 53 186 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 115 95 82 125 58 117 102 55 66 62 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 57 53 91 64 81 58 70 57 65 101 71 57 53 73 87 64 90 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 400 275 65 105 96 301 166 70 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 76 70 59 69 98 68 71 63 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 80 202 135 107 123 472 101 740 835 599 518 131 201 106 77 156 259 474 150 100 127 85 90 1200 71 690 561 114 840 533 80 58 290 61 170 104 111 88 425 297 85 643 189 111 664 657 423 57 538 466 215 78 313 104 214 101 150 516 98 507 228 247 462 423 137 66 708 265 374 97 360 89 155 74 84 267 369 589 352 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 75 146 124 413 80 337 63 81 106 82 66 92 65 50 92 79 79 69 137 77 73 72 78 336 646 69 110 282 98 133 69 140 159 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 50 76 65 55 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 71 62 109 74 65 72 71 67 78 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 716 471 1048 439 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 78 173 62 130 76 66 124 115 68 121 106 52 114 123 80 86 160 58 63 69 73 76 58 173 170 80 114 87 72 81 162 112 97 74 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 55 175 105 228 87 59 136 63 52 149 114 132 116 67 77 61 119 90 162 101 148 60 112 104 73 74 130 129 67 75 122 154 152 117 110 136 134 67 93 59 91 144 70 82 75 101 92 78 97 69 103 97 117 228 107 65 58 104 79 85 144 70 57 113 58 101 91 74 127 101 89 151 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 856 1236 1812 1634 1223 462 1175 696 692 505 761 440 375 62 377 106 294 1535 584 479 297 176 688 432 235 1138 129 866 416 286 776 490 127 276 1512 245 681 140 219 349 620 598 122 370 721 495 228 554 708 509 316 478 543 104 323 269 1696 150 435 441 1460 305 347 79 263 389 412 351 627 471 1234 382 223 684 1623 317 327 419 395 838 171 1202 345 600 550 828 1613 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 272 181 171 370 154 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 169 118 141 229 103 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 114 123 291 400 231 408 1375 1189 479 203 135 166 103 242 1323 1047 713 156 204 97 1790 426 238 74 391 1218 950 217 854 75 74 138 592 1491 951 407 182 1469 1155 216 943 612 375 996 108 270 74 291 814 200 681 1207 206 375 354 1249 755 1395 188 918 999 427 1015 135 280 315 442 320 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 81 69 88 62 62 92 72 66 94 59 77 73 90 63 64 73 57 54 60 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 284 226 301 655 304 332 134 142 384 537 447 480 395 350 371 61 275 423 1042 763 594 61 232 227 166 868 203 373 294 208 451 1289 133 316 282 326 528 133 203 195 549 949 180 768 508 308 209 625 511 328 285 99 454 390 147 946 203 403 188 234 163 298 659 282 123 416 1099 139 327 517 381 866 307 532 257 909 459 260 815 174 68 399 185 86 369 451 427 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 1233 1609 1306 1191 1617 1213 444 1116 186 721 972 700 463 197 593 1716 275 1687 1375 405 1591 908 715 668 403 563 884 804 1075 645 1401 1261 421 1538 1051 653 819 556 1377 716 136 408 408 572 1105 526 767 1360 985 785 903 613 1369 716 825 295 666 53 249 1616 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 99 183 292 170 139 636 241 210 117 97 376 351 176 297 105 56 72 98 139 87 142 71 563 279 237 167 89 70 543 88 65 143 62 99 294 118 92 67 71 167 69 92 80 400 684 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 88 184 81 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 80 58 72 65 61 51 57 61 57 67 70 62 82 174 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 384 301 132 440 190 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 357 265 150 483 199 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 465 885 1342 1094 209 1442 125 1334 1496 1432 1372 1278 706 164 988 291 974 1358 1359 966 547 843 749 454 545 1038 343 1099 1353 594 1109 936 418 681 1340 570 1046 983 550 849 1270 953 570 645 1487 1242 451 1399 251 1471 1198 888 1215 1429 364 1324 445 1406 391 738 115 264 754 1334 358 743 1077 1388 1138 1336 1321 86 964 526 1328 1025 878 834 1106 737 401 1251 978 580 1443 1337 1451 1253 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 75 296 126 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 57 56 94 65 76 73 81 76 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 146 91 76 59 51 65 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 306 166 143 598 217 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 117 223 421 161 161 236 177 267 188 158 189 194 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 85 83 63 76 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 65 116 162 88 82 395 491 99 465 108 73 538 109 307 328 495 62 69 342 87 515 139 356 523 77 150 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 235 165 259 250 138 211 64 116 241 209 182 193 74 259 179 144 207 86 193 142 158 198 204 171 157 144 168 294 99 145 86 106 280 211 177 220 128 122 220 127 177 184 225 188 169 179 208 229 143 169 133 248 105 228 187 261 125 166 116 207 69 138 120 87 96 193 93 129 164 130 222 143 167 206 94 251 155 131 163 69 86 151 171 252 120 172 182 129 242 253 292 180 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 55 72 84 66 56 62 64 71 56 68 73 72 52 63 63 56 80 51 61 58 66 64 62 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 831 775 590 1109 831 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 71 56 67 59 61 50 71 75 56 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 703 222 1452 831 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 72 96 67 70 62 68 77 50 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 330 138 433 509 171 289 174 130 248 177 206 279 186 130 458 410 269 393 279 482 213 160 382 234 141 303 403 236 218 278 208 301 311 237 350 406 339 238 356 408 169 278 304 453 149 447 414 336 298 320 324 292 395 523 396 192 336 261 225 171 394 314 158 292 358 236 209 340 200 303 452 128 330 269 233 369 204 241 355 250 218 138 193 456 359 426 227 243 333 324 188 205 212 241 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 70 69 67 66 65 82 74 71 65 67 73 73 89 70 63 56 68 59 65 69 100 55 68 63 66 66 72 65 57 73 57 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 93 93 58 73 52 54 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 103 142 107 271 63 341 139 115 168 328 102 244 71 148 72 58 83 91 62 198 164 222 93 263 367 173 320 64 64 74 62 196 200 209 109 140 68 128 357 118 116 121 109 127 115 177 54 84 90 87 141 91 290 88 54 103 122 287 79 67 113 86 67 168 93 64 103 112 116 172 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 91 192 216 125 78 219 308 175 113 174 130 183 105 220 131 183 105 236 63 193 114 100 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 77 57 78 108 79 50 75 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 86 115 99 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 73 59 103 62 50 96 66 59 65 59 91 68 57 56 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 61 71 64 93 87 60 63 82 67 61 54 101 69 70 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 872 295 1168 1147 97 87 270 192 95 456 253 136 125 267 421 116 58 117 245 97 324 75 191 193 518 211 81 62 205 333 65 101 74 311 67 103 202 80 232 238 165 77 130 430 718 603 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 129 259 234 74 86 88 119 82 380 192 251 146 329 63 132 134 110 175 217 160 101 263 191 69 108 143 57 131 278 209 242 147 130 131 72 338 215 62 94 99 150 130 132 96 85 78 146 198 208 183 80 149 80 126 88 184 104 86 136 85 157 127 212 183 63 58 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 59 70 67 56 58 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 64 78 75 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 57 73 86 69 121 136 110 95 64 72 60 96 144 68 114 89 156 104 59 71 70 85 55 66 69 94 125 74 70 66 59 57 66 143 66 113 66 68 65 95 62 124 54 64 62 60 65 81 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 70 86 69 53 63 69 61 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 53 80 91 64 92 61 88 107 89 85 105 80 90 65 51 59 86 67 115 66 79 90 63 86 63 70 77 91 78 81 76 86 85 56 65 60 75 59 171 65 67 96 54 85 87 69 68 65 60 66 64 56 65 77 61 96 78 96 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 97 140 176 77 72 62 61 124 57 62 94 70 74 77 70 84 189 148 88 80 172 88 87 98 75 60 113 125 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 79 105 84 60 118 64 119 79 64 109 69 107 69 57 74 64 68 77 70 57 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 85 77 282 332 224 117 105 103 95 175 177 61 404 279 77 282 148 55 238 237 352 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 1414 1962 1459 2333 153 113 1804 433 869 108 810 385 2289 1166 522 2209 179 105 972 1033 205 193 2039 1778 636 207 69 105 1530 211 530 139 854 283 241 1518 138 184 120 1444 2342 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 89 74 152 443 202 68 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 220 277 119 195 146 330 304 276 96 162 113 87 127 252 100 106 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 268 148 130 251 108 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 136 70 65 74 133 66 63 80 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 634 743 782 505 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 6211 60 5718 9561 5897 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 327 173 608 495 138 143 71 125 320 159 126 1054 586 221 799 233 446 113 752 799 636 125 310 618 564 282 254 202 119 415 272 759 349 713 126 757 871 627 658 301 678 438 972 133 912 380 295 392 317 249 795 282 115 392 787 306 133 334 662 139 778 138 424 767 856 66 91 318 163 65 863 566 329 156 680 815 207 810 201 75 626 455 153 118 92 123 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 308 903 498 571 64 644 172 581 713 695 575 631 464 472 224 495 967 825 770 673 810 230 381 296 603 218 728 581 431 595 875 60 397 981 323 490 824 473 429 546 932 57 691 644 712 385 532 1852 490 386 624 561 1033 162 1005 321 412 107 108 724 778 302 817 954 621 528 557 103 829 314 569 957 892 449 899 860 163 922 348 304 879 644 616 521 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 463 153 710 392 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 2187 755 56 51 60 116 69 84 59 70 55 231 1427 64 55 697 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 75 145 101 150 604 462 271 360 174 134 631 61 120 70 155 133 59 373 261 210 496 67 424 103 102 142 66 73 492 286 377 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 71 183 162 192 748 447 372 414 185 112 745 62 147 97 172 487 255 245 624 55 508 107 207 155 71 85 617 351 444 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 390 301 264 413 199 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 500 355 113 620 269 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 68 146 533 371 124 350 150 87 568 96 69 91 62 288 183 133 454 58 299 60 121 72 59 151 326 263 279 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 161 159 119 71 54 102 84 196 101 78 137 78 117 143 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 56 54 67 61 79 67 79 72 62 64 81 75 57 67 54 63 84 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 54 175 93 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 107 69 75 212 286 349 258 222 127 81 126 209 64 80 497 217 258 72 341 261 103 110 64 58 191 228 55 249 80 286 281 206 238 215 127 157 100 234 58 144 113 111 227 200 81 322 118 166 163 62 121 191 267 165 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 93 169 70 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 204 152 117 181 85 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 59 90 61 70 55 62 80 69 60 59 67 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 511 726 1040 955 480 198 416 263 288 198 277 189 135 150 58 133 831 225 227 115 370 180 104 387 57 326 185 100 304 189 68 140 851 77 291 93 106 141 191 248 84 164 300 142 97 211 294 186 127 139 236 56 89 84 997 63 195 160 523 88 126 121 160 167 139 240 206 418 156 94 259 1029 103 140 166 184 413 75 734 123 237 235 302 965 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 93 91 236 313 179 286 1164 984 310 145 125 137 81 192 914 741 555 112 149 1301 317 178 300 922 726 173 623 64 82 449 1090 781 311 131 1182 862 171 765 455 270 742 87 213 58 206 605 144 572 947 173 267 302 960 582 1067 111 691 766 307 749 94 221 230 308 255 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 82 58 87 72 56 72 59 85 100 72 71 95 76 77 81 65 63 61 63 59 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 94 154 61 108 81 105 56 76 86 212 178 114 68 173 70 96 274 61 68 136 206 174 107 69 57 134 111 73 78 105 71 195 82 67 129 81 82 240 63 131 89 145 67 107 201 93 191 84 91 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 1342 1827 1454 1200 1627 1333 488 1213 205 741 964 740 460 213 618 1939 288 1841 1372 450 1708 940 735 663 449 588 975 863 1189 646 1479 1245 408 1623 1102 680 827 598 1567 737 137 433 403 568 1094 616 804 1385 1019 786 925 611 1396 724 834 304 673 272 1634 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 64 184 268 184 123 582 247 64 199 102 98 344 316 167 284 118 71 109 144 87 120 85 544 220 227 165 69 81 67 487 72 68 135 70 65 304 105 84 67 180 53 102 79 366 634 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 80 59 89 81 76 109 83 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 253 474 693 558 120 749 80 613 726 840 774 656 377 94 478 155 536 692 722 514 284 445 379 244 279 639 196 573 704 301 627 503 225 354 664 296 559 529 328 477 604 363 289 362 694 641 268 772 153 795 623 494 620 769 208 677 220 697 202 383 71 144 394 669 196 437 485 695 630 660 700 65 545 286 790 518 449 430 506 434 182 625 505 313 732 696 802 661 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 554 665 519 454 514 313 396 376 286 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 66 257 97 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 80 71 69 66 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 192 142 205 199 93 115 65 112 185 155 147 119 174 131 92 167 84 134 118 163 166 165 149 130 107 125 188 112 93 175 207 159 127 178 144 115 158 132 135 127 187 151 126 137 164 187 130 117 96 162 98 147 171 182 126 124 118 171 67 120 134 67 59 133 85 115 110 103 160 94 167 163 180 119 128 101 59 69 103 135 168 93 122 149 121 179 220 162 136 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 1043 2042 1495 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 71 81 63 96 71 90 91 85 66 56 58 103 94 91 93 73 56 73 111 56 119 67 58 56 95 71 72 63 75 111 61 98 68 59 85 53 69 99 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 916 626 58 176 1268 755 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 56 52 70 74 67 68 86 63 64 68 74 60 110 62 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 59 72 122 141 114 95 170 85 87 112 75 142 72 132 59 74 94 64 141 85 120 108 82 81 113 61 94 148 79 130 82 137 156 116 86 106 135 93 95 142 149 133 122 167 138 76 147 72 119 113 122 86 91 98 85 116 131 112 99 135 74 100 181 112 102 84 83 98 141 66 106 93 70 90 86 119 76 68 80 104 93 86 71 107 69 119 102 117 71 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 60 341 131 97 138 66 101 111 179 82 163 98 119 159 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 5798 635 11581 8673 208 2055 127 2481 2578 1230 1787 70 6761 10917 2203 6619 3658 6386 1399 702 3847 2356 165 3354 9435 3347 3474 3455 3024 2431 5370 3802 1572 3606 5709 1701 5170 11718 112 3729 5654 7402 763 5801 3024 1243 6037 7102 2004 3491 4954 7981 6507 8127 1652 5098 1316 4070 696 3681 9382 148 240 3452 2082 5076 6862 1154 167 888 3347 8174 178 4422 6298 2810 911 919 7370 4404 4946 3224 176 7126 5529 74 1063 747 910 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 81 285 185 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 81 65 59 56 85 80 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 70 55 51 68 55 95 61 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 229 178 344 281 118 631 157 777 363 291 423 800 314 94 639 194 401 219 175 265 198 111 175 492 392 546 257 717 876 410 781 184 85 202 176 173 538 100 521 473 304 225 145 166 392 876 302 285 79 350 278 284 328 431 110 138 193 200 241 342 95 83 295 713 118 203 139 160 259 355 773 63 215 211 302 225 164 202 430 231 181 145 278 339 117 348 448 192 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 101 92 77 110 122 85 80 69 113 74 100 68 156 68 120 99 107 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 1989 3734 3006 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 70 72 53 97 60 93 54 62 58 54 71 61 55 71 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 57 75 86 59 57 79 60 56 62 86 57 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 55 67 151 159 53 93 67 77 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 354 101 475 462 82 65 116 76 210 124 87 74 97 173 64 73 127 136 93 81 234 99 55 93 163 62 165 70 64 109 107 68 64 196 319 278 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 129 245 226 72 76 90 98 81 326 179 247 80 315 78 127 128 113 134 165 159 73 229 157 75 80 126 60 99 264 198 200 116 58 101 113 67 326 236 60 75 93 124 127 129 106 96 76 133 205 177 52 172 95 98 111 87 119 115 184 83 68 132 65 156 97 188 149 55 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 66 97 101 61 58 91 61 124 108 77 77 101 67 64 72 62 56 54 81 69 83 72 66 87 88 85 84 232 56 78 110 69 54 63 58 58 76 102 80 52 83 85 67 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 59 61 54 90 89 57 68 111 60 60 107 94 53 57 69 94 65 52 63 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 269 270 129 142 83 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 61 81 64 69 62 126 56 76 63 56 87 60 66 73 58 68 61 62 101 66 68 80 50 93 70 53 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 786 599 284 820 473 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 129 101 124 170 1145 588 80 67 100 122 72 77 99 61 54 69 84 86 71 62 61 60 88 169 63 77 103 152 72 74 465 1043 88 104 104 630 62 98 57 57 76 122 131 118 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 77 92 74 100 123 69 103 82 134 145 101 81 119 108 86 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 83 223 122 76 242 188 150 222 366 314 121 160 273 65 96 62 81 238 133 167 124 209 348 57 214 62 105 55 97 217 67 54 198 341 82 74 252 85 66 431 82 224 70 415 78 87 176 136 76 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 97 102 125 116 173 110 110 61 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 565 671 2047 2583 88 182 1931 171 369 186 995 184 818 486 234 653 238 196 1219 1357 86 341 2697 2062 270 262 62 58 2195 266 251 70 438 302 343 1667 78 288 179 1812 2528 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 316 96 259 20036 27637 20819 32503 1828 1485 24509 5584 11943 1282 243 679 11190 5170 31653 16456 7210 31169 2471 74 813 1429 13220 14121 2736 2736 28474 24947 8464 2339 955 1213 21616 2633 308 7811 1890 11795 3796 3132 21730 574 2074 74 523 2167 288 505 1471 20716 33351 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 370 261 122 89 60 109 98 83 72 229 179 76 53 241 60 85 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 1052 335 313 265 330 390 334 120 115 145 132 169 97 451 148 181 68 145 381 111 276 321 108 366 1398 119 112 237 74 174 203 99 302 168 468 133 160 572 509 118 82 85 380 1192 75 111 144 95 241 689 140 213 200 792 905 148 109 320 269 147 818 93 1172 268 114 102 77 92 417 416 169 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 91 124 84 75 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 219 251 106 275 140 338 297 273 120 174 121 74 152 244 95 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 103 74 175 145 487 590 114 122 259 184 150 149 156 320 59 77 81 56 72 89 234 163 742 555 298 721 103 59 91 70 88 171 81 68 135 203 71 60 196 132 271 225 85 138 154 105 220 180 77 65 84 214 95 82 488 56 111 88 110 162 194 213 118 103 154 73 96 118 65 57 160 162 96 138 220 95 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 366 341 54 67 112 53 255 399 59 84 86 244 86 127 107 53 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 60 95 222 142 197 134 135 148 161 131 106 239 67 188 71 79 111 175 134 150 82 96 105 144 122 254 160 259 88 147 213 149 119 145 136 75 205 110 151 154 241 142 122 213 219 252 156 130 161 199 81 166 71 126 144 111 128 74 188 270 128 163 160 119 129 134 116 158 86 195 100 152 185 69 97 131 81 73 130 65 105 123 157 175 232 70 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 59 164 408 175 52 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 78 75 94 83 89 67 93 88 71 73 55 68 74 133 50 58 103 80 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 53 56 76 108 71 64 138 98 69 59 74 76 71 55 143 190 77 96 61 173 236 87 83 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 343 202 177 217 96 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 120 82 154 154 42397 28312 56 60 57 68 76 89 68 81 81 129 63 62 62 69 90 62 26807 44385 59 59 68 27226 75 54 83 72 129 185 101 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 83 215 129 122 176 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 101 94 164 221 66 367 110 182 64 65 98 64 123 70 88 78 110 360 208 93 136 82 67 85 75 90 72 79 94 98 89 232 100 82 91 101 82 58 108 76 65 99 84 93 536 156 59 117 84 138 94 161 69 59 68 85 75 88 56 115 80 130 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 429 228 841 658 151 165 85 154 502 244 160 1449 778 282 1178 321 611 139 1050 1135 897 162 434 897 803 428 330 252 135 529 346 970 478 1054 178 1081 1256 870 994 359 908 598 1326 162 1313 530 390 527 470 304 1125 412 141 552 1078 398 183 465 948 171 1011 140 572 1046 1464 90 118 502 254 94 1147 873 480 203 971 1164 325 1165 253 75 848 589 172 142 122 169 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 3216 10573 5685 6210 6902 81 7009 7586 7008 6753 7591 5033 213 5034 2688 5163 9961 9968 9654 7283 9894 2402 4140 2856 7014 2283 7107 6900 4735 7096 9122 444 4113 10094 3345 5326 9958 4955 4696 6835 9644 556 7863 7224 8073 3911 6633 352 10515 8771 3980 8328 6865 386 11521 1917 9818 3595 4130 188 7938 6922 328 3217 10074 11015 7663 7460 6848 72 10359 3284 7412 10048 12089 4245 9996 9560 1484 11836 3952 3193 11494 7154 6824 6983 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 9472 5436 5724 8544 7709 5142 7429 4972 6161 6352 8491 4764 7237 7605 5610 8705 5975 5407 10532 7981 7818 10187 4092 8717 11429 8306 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 931 372 145 622 313 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 1655 566 61 52 97 69 83 63 64 57 234 1066 68 60 515 79 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 64 227 125 123 517 419 354 296 132 81 526 148 130 102 501 66 138 123 280 240 123 459 155 78 415 84 172 399 66 134 403 290 284 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 68 93 98 96 528 314 226 279 136 90 480 98 57 132 354 167 171 394 57 342 99 112 64 436 259 286 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 4866 4243 69 3542 5486 60 84 2499 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 635 164 501 291 187 181 204 841 224 296 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 70 63 148 525 398 167 315 133 95 536 137 61 103 62 94 185 156 139 445 56 75 287 76 63 175 66 72 336 245 271 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 96 156 253 336 159 125 1992 1885 151 1220 54 102 55 71 64 68 800 389 390 299 85 366 58 67 91 63 178 855 1017 283 72 2071 1533 80 627 129 253 56 209 1855 84 173 59 148 78 99 223 62 923 342 286 118 74 146 54 88 174 69 79 71 1486 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 122 101 245 247 228 92 114 163 244 156 150 194 106 101 276 129 85 166 115 287 148 176 189 134 105 218 109 162 153 142 208 142 145 217 158 184 176 127 128 230 142 127 179 242 245 208 216 215 266 139 214 80 160 237 85 156 133 140 142 169 200 124 174 148 171 250 182 111 131 157 122 252 158 222 194 113 170 133 175 126 73 167 163 211 107 154 166 148 231 212 320 169 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 78 313 175 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 65 62 72 75 54 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 424 1142 1048 699 3015 4177 4607 3256 2992 837 1220 74 602 476 768 1494 3266 841 548 634 455 540 349 6799 396 4646 2974 858 4491 3440 227 482 1610 434 1163 634 626 512 2328 2862 221 598 3381 983 741 3693 102 3693 2376 385 2892 2550 114 1735 321 1892 532 1074 743 2766 107 451 2785 1438 1274 2623 2165 861 422 4014 1558 2133 518 1953 621 179 881 515 463 1456 2290 3447 2089 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 86 99 101 459 94 354 95 69 58 81 88 62 71 82 58 64 70 337 642 55 119 304 93 70 97 138 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 114 219 192 66 369 230 265 98 62 76 259 72 57 59 62 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 263 184 145 277 94 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 108 145 78 62 252 72 147 56 124 214 100 129 76 172 107 63 234 116 76 134 103 143 136 73 85 70 117 85 61 92 88 85 74 56 108 180 102 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 89 83 65 74 70 128 114 138 86 105 134 90 78 174 76 76 98 54 69 66 107 80 84 74 101 103 71 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 69 115 287 233 405 145 127 225 115 131 100 271 236 81 124 78 231 159 134 105 139 99 202 71 133 286 154 236 145 171 206 142 157 162 226 88 235 130 103 202 245 461 152 211 233 246 134 179 60 153 176 236 125 118 131 171 153 168 165 116 173 131 198 336 185 158 165 115 138 75 228 116 103 220 91 192 80 61 95 187 99 98 120 144 181 156 142 244 114 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 4734 7064 9821 9542 5510 1909 5052 2622 2908 1891 3013 1908 1606 202 1316 479 1201 8418 2403 1798 1124 634 3522 1688 938 4375 489 3356 1636 1003 3013 1960 456 1153 9045 977 2642 622 923 1389 2607 2416 498 1434 2876 1881 806 2506 232 2815 2054 1205 1820 2347 380 1293 1028 10090 716 1743 1813 6364 1197 1377 308 1093 1617 1675 1391 2519 1891 4875 1575 799 2592 9844 1191 1326 1694 1606 4615 707 7338 1354 2337 2126 3202 9493 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 264 197 159 371 147 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 64 207 108 130 172 273 223 208 78 89 250 179 120 82 419 162 96 62 168 235 167 144 85 102 259 201 163 99 270 217 91 236 92 118 168 57 150 244 154 96 145 215 107 102 107 118 185 150 270 191 154 84 193 135 207 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 974 778 1965 2901 1548 2738 11147 9473 3184 1379 931 1147 247 764 1579 9961 7369 5323 873 1403 608 13323 293 2996 1728 490 2654 8983 6873 1349 5851 414 570 835 4251 11143 7208 2874 1336 451 11548 8843 1390 7213 4129 2520 7043 632 1891 479 2005 5676 1416 5318 9003 1458 2462 2809 9069 5536 10315 1258 7046 7254 3000 7601 883 2124 237 1929 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 154 55 81 60 75 65 53 212 73 185 67 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 118 141 390 371 223 173 192 179 297 240 197 439 102 75 401 188 89 287 155 344 194 260 303 168 116 307 157 157 417 186 350 151 210 290 246 198 250 238 206 313 198 180 249 325 461 278 393 417 386 173 271 107 200 216 369 131 256 303 165 194 275 310 280 288 192 103 335 232 158 126 249 180 290 152 300 236 112 229 209 248 179 89 176 270 215 243 174 152 251 222 265 228 469 226 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 54 80 60 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 189 202 400 405 505 269 229 292 277 349 273 356 376 247 77 273 80 309 338 598 506 352 103 337 185 196 425 238 347 180 223 364 760 254 305 324 255 412 205 173 231 386 519 288 445 377 396 253 418 75 338 296 399 146 323 267 270 561 268 337 106 235 250 322 468 411 245 178 348 591 223 212 353 263 133 441 254 375 211 473 352 195 469 218 121 340 208 175 265 348 258 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 7074 9420 8096 6574 9673 6986 2135 6182 994 3691 5528 3585 2521 912 3078 9960 1188 9664 7496 2111 9329 5076 3739 3465 2216 3070 4939 4186 6141 3307 8863 7154 2054 8999 6080 3494 4258 2957 9117 3740 740 2111 1884 2953 6197 3048 4447 7675 5358 4262 4676 3206 7508 3853 4286 1512 3547 55 1163 8781 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 87 946 1677 1015 837 3996 1419 255 1086 145 410 604 375 257 128 565 2208 157 2103 1057 227 1726 536 423 373 244 523 825 489 688 347 3553 1320 208 1285 836 373 450 327 3105 375 219 175 323 761 343 506 1755 611 441 513 364 948 391 468 192 428 115 2225 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 62 113 91 81 942 324 355 87 160 167 175 105 114 59 161 235 113 765 368 101 69 55 685 72 58 370 52 74 539 926 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 70 66 57 135 98 52 60 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 682 274 1378 553 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 820 392 1395 630 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 50 453 93 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 143 163 100 153 67 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 55 461 243 483 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 61 78 96 52 113 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 112 78 80 55 98 56 82 96 110 71 82 73 72 60 97 62 64 93 75 79 55 59 98 78 58 55 57 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 9596 17673 26248 22240 3155 28120 2110 28321 31470 28982 29093 25664 14608 2982 20872 5408 19525 25626 24956 19140 10682 19162 14803 8379 11423 22237 6332 23117 27868 11568 26068 24273 8254 13657 25083 10526 21523 19131 10416 18009 26138 20046 10913 12419 29224 24910 10045 28579 4851 29954 25284 18479 24959 29714 6876 29034 8938 29881 8449 13784 2097 4418 15365 25116 6403 15164 20708 26840 24172 29675 27076 1603 19146 10622 29239 21877 21419 16624 21455 16994 8149 24646 19682 11415 28722 26279 29334 26169 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 25715 20281 14508 15493 21826 17607 8969 27133 12691 13597 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 203 106 110 74 64 410 55 192 118 53 440 86 249 242 50 90 323 59 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 569 407 284 1131 471 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 59 54 89 62 2155 91 1344 217 227 198 83 94 168 107 76 78 365 229 113 163 108 70 91 83 53 74 118 129 73 65 88 215 188 74 78 83 60 103 115 1329 3668 106 55 76 152 122 89 162 1152 77 73 238 75 128 95 95 87 61 100 62 111 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 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 191 74 93 90 191 160 59 66 65 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 65 310 98 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 176 95 228 116 62 96 196 140 59 119 102 63 148 208 99 195 140 79 199 88 131 94 177 104 78 180 144 119 84 181 115 83 75 85 56 82 199 104 76 129 55 140 107 70 56 60 77 81 73 87 184 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 110 327 270 234 87 195 144 268 146 166 356 109 135 299 136 69 243 109 273 176 193 255 83 78 301 127 122 344 189 344 140 158 299 142 177 154 222 137 298 171 99 225 283 333 245 245 301 338 155 175 56 131 171 305 112 142 263 187 140 210 235 108 163 122 165 243 212 113 160 180 137 287 122 240 206 124 211 155 200 126 68 162 206 131 235 63 145 190 170 220 154 339 174 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 351 153 192 427 140 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 715 700 3007 1021 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 84 172 318 100 112 152 134 214 131 122 167 138 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 247 127 132 530 177 66 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 116 104 117 65 102 132 98 94 101 112 84 82 103 60 131 56 92 56 124 120 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 63 57 103 84 66 108 53 54 65 69 75 87 91 70 71 104 73 62 76 73 103 93 107 73 88 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 328 130 274 192 65 194 307 94 60 142 78 159 70 105 155 105 184 239 77 293 91 284 130 73 218 70 86 130 87 269 104 207 116 316 172 91 89 263 142 66 70 73 278 64 139 149 114 73 91 64 59 211 92 144 87 215 158 90 138 88 73 65 84 253 84 59 155 92 103 73 54 296 128 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 206 137 1014 251 155 89 572 158 58 175 218 131 226 120 89 316 52 55 358 177 510 89 460 237 65 345 1657 138 193 56 238 70 505 162 68 83 259 246 176 380 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 58 476 70 437 302 206 64 414 76 70 167 60 178 65 182 204 101 361 399 120 157 85 61 267 106 222 68 183 86 60 155 124 234 124 58 102 73 165 95 107 227 221 75 151 93 89 66 237 92 70 65 221 155 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 104 235 170 79 173 95 74 181 132 94 196 84 59 198 114 93 267 181 1144 524 143 115 581 306 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 67 54 75 65 66 73 59 73 79 81 66 68 79 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 167 117 139 124 82 85 86 126 134 113 104 129 86 89 121 86 99 111 112 113 112 88 78 80 147 52 68 100 158 111 99 125 102 87 112 72 108 106 133 121 83 125 93 83 95 73 154 90 144 147 73 101 79 117 81 99 96 74 90 88 85 138 77 112 117 123 55 89 93 76 108 140 88 100 104 99 173 154 156 116 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 155 497 55 125 183 342 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 331 237 445 501 317 286 326 382 64 149 175 242 275 292 468 311 360 403 301 520 255 105 469 291 222 344 322 284 150 360 85 162 359 146 128 490 313 262 331 462 275 271 283 351 169 479 544 249 404 271 163 265 161 276 414 333 273 175 275 103 461 402 285 395 285 331 413 352 318 293 319 79 410 269 318 217 288 334 271 159 253 277 108 349 305 464 262 306 336 333 308 252 207 269 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 8811 16844 12122 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 63 58 58 60 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 54 77 75 115 115 175 62 135 72 74 83 114 91 88 276 137 72 64 130 76 100 113 101 211 79 88 159 112 184 163 174 63 99 76 90 81 119 92 68 103 119 84 64 73 110 70 115 124 65 61 104 88 154 193 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 87 67 52 61 71 61 84 56 61 82 78 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 703 479 146 1026 590 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 172 273 282 368 73 323 392 328 240 259 394 324 113 181 208 141 247 152 324 66 349 336 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 56 60 66 55 70 73 74 70 103 103 65 65 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 4773 2204 6419 7751 2552 4502 2235 2211 3224 3116 3412 3908 2508 2202 7082 6605 3737 5892 4240 7234 2839 2182 6057 3313 2115 4321 6230 3350 3304 3795 2896 4485 4533 3439 4615 6071 4732 3194 5030 6007 2429 4198 4126 6688 2085 6764 6438 4616 4657 4323 4605 4202 5194 7247 5164 2683 4982 3669 4005 2226 5984 4878 2292 4132 4935 3307 3576 5123 2711 4234 6560 2155 4680 3920 3822 4907 3028 4008 5291 3764 3474 2439 3225 7093 5270 6513 3157 3588 4924 4327 2574 3115 3203 3544 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 138 73 428 207 67 221 74 266 199 160 277 533 246 217 276 54 239 195 371 445 126 189 213 372 203 140 228 314 144 385 105 138 200 165 189 319 137 252 541 180 54 232 254 258 299 188 197 280 224 270 236 277 237 217 86 107 85 209 156 125 579 267 277 164 188 84 238 295 189 694 156 281 86 295 183 300 149 241 357 170 81 201 247 101 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 73 71 126 139 149 83 147 76 121 55 85 100 83 66 134 116 78 74 122 114 97 91 86 106 83 108 128 90 151 162 86 61 134 108 95 136 91 73 55 89 128 95 105 93 181 84 76 104 155 78 113 74 61 87 101 85 134 99 74 138 128 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 63 93 56 64 55 61 80 62 61 81 118 68 57 77 63 64 127 79 66 71 71 58 68 60 74 78 87 169 101 72 71 86 67 63 85 104 85 69 101 82 50 64 69 62 109 124 57 156 81 77 65 85 62 69 64 63 80 194 73 72 126 63 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 73 143 83 107 102 54 85 96 119 143 237 71 77 108 78 63 99 88 89 67 84 94 74 68 61 51 64 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 90 65 58 56 61 64 102 141 53 138 56 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 95 65 60 70 76 72 55 83 90 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 53 119 181 125 57 100 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 68 184 319 343 265 133 292 482 230 177 248 249 402 161 346 237 140 293 178 349 83 86 307 334 127 103 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 109 140 281 242 206 164 161 147 191 190 131 285 101 66 255 110 108 137 84 222 158 173 176 171 194 224 72 135 273 219 260 119 126 227 175 182 182 206 109 294 178 122 232 236 325 211 231 262 312 147 259 92 158 156 275 133 156 177 189 164 213 215 115 218 159 180 230 185 102 141 178 140 259 100 232 186 110 220 112 166 121 144 173 128 156 127 127 145 195 210 140 291 141 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 740 455 781 628 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 54 89 70 59 74 72 61 82 77 67 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 121 140 434 396 292 264 211 197 220 263 186 376 67 63 372 161 119 169 157 324 276 255 223 198 182 298 157 197 402 237 384 128 235 319 222 239 238 256 174 371 207 192 269 282 435 333 367 349 410 220 319 132 186 244 432 95 216 246 206 251 293 311 112 288 219 289 330 195 206 154 246 172 341 156 324 203 148 259 140 228 147 67 187 268 161 245 191 126 209 300 333 210 401 205 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 81 135 111 120 70 66 93 72 59 102 115 89 76 81 90 61 156 86 102 66 110 69 79 88 76 64 127 65 98 103 142 100 100 123 107 75 83 125 76 70 79 70 61 139 73 61 59 112 83 51 66 53 70 83 59 108 86 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 98 190 162 87 130 95 80 129 104 96 71 80 159 190 115 72 65 83 67 109 132 91 140 115 67 121 63 117 202 71 159 173 170 94 61 106 182 73 121 153 80 148 100 72 66 67 131 113 105 67 156 113 136 64 140 81 133 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 69 68 55 58 57 61 58 57 59 53 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 74 59 63 74 79 55 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 65 213 279 111 63 92 57 78 122 77 67 109 168 149 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 69 144 112 65 195 105 118 64 191 55 78 65 91 127 87 117 99 54 83 58 147 91 128 87 68 195 118 73 104 93 104 85 70 66 79 66 58 94 94 57 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 482 365 849 1052 619 489 332 488 655 529 370 557 203 233 1047 537 347 563 386 989 420 556 655 450 349 617 465 484 672 498 555 382 629 573 538 615 590 492 452 746 338 509 565 739 742 713 830 839 831 441 690 337 526 667 685 355 509 651 432 403 693 712 319 664 486 613 837 652 370 442 617 421 671 331 558 596 415 476 422 524 427 235 457 657 458 699 424 406 618 473 576 449 628 520 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 70 83 81 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 78 109 144 112 172 227 236 171 155 136 109 74 115 59 140 69 91 102 180 51 103 124 264 98 216 155 126 271 74 68 181 81 111 166 105 130 138 108 85 93 126 183 106 222 179 108 152 137 139 69 99 60 74 119 108 154 131 208 75 104 93 92 118 107 117 157 127 193 59 90 123 128 133 59 59 119 144 147 80 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 998 587 420 352 219 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 54 107 111 143 159 346 62 126 208 76 97 70 111 84 222 99 89 272 237 158 83 243 95 124 59 79 143 96 103 134 121 79 132 136 206 162 131 83 143 76 103 119 81 97 58 144 114 106 122 79 88 110 119 109 144 111 96 62 199 77 132 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 114 106 162 56 95 149 142 116 139 111 60 106 125 72 83 98 83 123 134 118 125 96 120 60 77 130 63 86 86 109 94 61 93 85 87 77 98 146 72 76 121 97 77 104 83 130 92 112 97 62 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 264 198 69 95 82 89 63 63 68 70 298 62 86 81 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 957 62 76 61 68 68 72 821 1898 64 1092 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 84 91 78 123 127 103 83 85 81 113 116 64 86 66 96 85 70 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 209 269 75 261 73 87 319 392 229 328 62 219 229 125 80 165 182 157 59 97 111 167 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 206 192 141 241 263 246 183 87 192 215 271 295 65 130 136 57 305 223 235 201 71 243 58 256 208 81 88 271 64 65 222 289 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 108 138 237 173 654 777 1112 869 1613 732 424 631 300 698 170 1356 576 604 59 228 327 555 1666 584 952 455 519 1343 1594 528 272 588 545 555 741 487 1932 597 1875 912 631 1471 834 347 649 496 1223 65 1714 262 337 567 424 365 562 55 490 1494 50 1112 924 310 830 395 1632 175 1459 542 501 421 180 191 473 75 1283 2348 406 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 2084 2919 2132 3495 194 164 2582 597 1276 141 85 1121 555 3251 1714 767 3228 282 74 139 1355 1403 306 278 2943 2493 903 260 94 125 2299 298 764 242 1198 391 323 2264 55 228 64 240 58 129 2159 3444 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 923 310 337 436 472 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 2483 552 73 163 53 151 558 1716 57 88 97 787 78 148 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 274 147 232 225 132 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 718 1238 178 465 1096 91 85 82 54 583 1490 1244 74 1089 63 85 447 67 744 528 93 337 61 711 1265 97 124 65 388 67 122 81 244 367 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 60 71 93 74 51 95 69 80 79 55 81 83 74 81 61 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 97 55 66 67 83 68 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 61 63 85 54 64 70 61 56 58 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 763 69 58 103 87 76 65 88 497 1297 598 121 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 1151 75 69 64 64 61 1029 1984 1368 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 51 127 97 115 78 186 68 118 119 67 83 67 103 85 139 118 67 64 129 92 88 78 81 94 64 71 70 79 194 65 60 57 148 82 170 93 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 58 129 74 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 85 73 189 62 146 75 236 88 66 164 62 88 72 247 127 104 55 210 149 101 95 118 106 88 85 163 71 60 161 87 160 160 85 130 105 262 63 74 64 144 202 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 438 290 108 159 100 248 59 105 52 164 62 116 70 69 82 52 69 59 98 70 74 88 177 77 109 87 82 187 65 113 247 506 85 64 124 119 77 63 253 65 231 93 78 72 83 106 127 225 106 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 7929 51 7425 13021 7683 56 69 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 766 657 1326 1512 1962 1015 821 1383 1319 926 793 1438 628 527 1638 839 638 1000 662 1445 779 926 1123 725 658 1076 731 788 1432 862 1445 923 1024 1242 951 1158 966 932 812 1240 842 778 935 1312 1308 1365 1370 1710 1338 692 1241 564 911 1020 1264 786 879 1272 828 649 1138 1307 755 1136 853 1509 3713 945 790 831 984 737 1429 885 1089 1096 736 854 700 1039 825 579 831 1129 837 1087 668 859 896 881 1244 1012 1542 890 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 304 110 579 449 97 139 152 439 188 154 1109 603 156 826 187 390 91 954 936 647 85 272 639 579 383 191 266 113 390 348 877 326 777 97 837 920 618 745 257 802 425 1037 129 1012 393 336 350 344 226 824 316 114 368 897 244 230 289 697 137 810 133 400 812 97 420 158 996 670 427 134 781 923 225 861 105 603 447 94 123 111 85 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 401 1163 677 726 844 776 841 986 775 862 596 627 302 577 1454 1283 1089 857 1132 266 498 357 753 295 757 766 546 778 1144 70 475 1367 408 643 1098 623 563 742 1219 84 810 740 969 491 782 1287 977 453 840 735 1302 224 1364 446 515 63 929 828 388 1023 1188 778 912 724 1182 394 927 1296 1310 519 1191 1062 186 1459 471 384 1234 914 755 865 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 71 516 502 1422 1134 482 531 466 391 1238 516 1002 845 143 1127 440 1175 1260 59 743 422 1179 1117 1005 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 75 54 138 86 60 74 65 106 60 107 63 59 78 81 98 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 700 3754 1804 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 74 10514 3454 115 95 128 70 99 66 76 82 88 74 262 53 122 172 66 103 104 79 91 73 81 62 149 67 117 62 76 1135 6962 93 87 105 90 57 68 3185 99 74 72 101 68 64 121 126 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 72 1104 325 169 871 618 325 460 204 66 56 57 144 931 67 149 76 75 160 145 66 81 513 330 260 788 76 624 252 926 66 109 139 380 728 226 407 490 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 103 161 88 441 54 321 350 1952 1297 798 1043 68 461 112 82 84 134 112 55 127 307 1936 55 165 82 298 108 81 77 88 332 378 177 158 67 82 1277 683 64 644 70 1718 96 144 1316 93 87 137 76 280 450 101 62 92 89 68 466 249 87 193 125 69 1603 88 69 98 82 142 100 113 82 950 1086 110 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 572 456 425 584 91 243 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 999 375 1456 677 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 83 63 256 110 299 1488 1121 343 872 352 60 186 1484 221 258 166 132 61 790 440 335 66 1291 146 852 62 104 168 79 85 328 75 119 863 73 65 63 60 708 750 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 164 112 192 207 140 87 60 125 61 66 150 188 212 183 77 89 186 72 98 132 102 71 146 200 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 101 115 136 73 308 126 102 147 78 55 187 63 66 89 123 114 73 69 62 118 70 125 366 67 104 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 1010 1029 2211 2484 2185 1540 1092 1825 2281 1680 1317 2335 751 691 3034 1285 908 1713 976 2380 1278 1633 1801 1215 921 1797 1134 1313 2350 1222 2076 1317 1476 2045 1587 1654 1518 1544 1238 2017 1192 1213 1616 2390 2363 2000 2266 2780 2493 1119 2230 826 1601 1697 2011 1013 1524 2295 1260 1218 1693 2093 1044 1704 1416 1943 2794 1741 1234 1248 1592 1268 2446 1381 1905 1844 1313 1453 1031 1868 1214 662 1294 1792 1474 1933 1066 1244 1504 1402 1940 1830 2775 1544 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 180 269 68 59 59 78 83 105 108 77 69 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 1268 58 108 299 1003 728 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 228 55 113 67 215 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 69 61 75 59 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 117 99 94 106 352 72 480 546 385 350 97 141 69 91 165 372 83 61 91 60 76 800 389 380 102 533 379 62 159 65 129 84 72 270 314 63 404 136 66 431 438 277 56 337 313 209 194 60 117 89 320 81 244 177 143 310 267 99 66 469 154 132 214 61 118 61 165 272 347 248 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 59 283 220 108 280 146 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 93 136 359 159 81 164 112 294 305 164 95 145 186 357 565 297 208 138 181 158 64 68 89 75 145 193 377 90 107 151 395 193 333 272 352 245 226 75 164 67 109 384 270 202 115 141 299 151 64 354 83 143 186 61 300 288 550 109 308 155 125 304 97 232 153 168 89 103 211 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 94 448 342 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 237 93 730 322 72 86 442 226 152 215 66 253 196 134 473 267 226 66 290 113 181 315 233 186 155 298 487 152 74 265 356 491 125 80 97 62 261 411 146 103 139 71 194 79 392 94 187 119 79 711 263 167 85 446 83 388 126 338 71 149 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 68 56 75 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 73 106 123 59 63 67 58 105 77 67 77 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 841 1218 1636 1698 643 262 589 379 369 297 338 232 177 191 62 134 1401 324 284 133 91 604 235 114 555 73 447 233 135 325 264 66 144 1621 117 343 90 101 166 335 321 79 185 384 251 97 321 393 229 169 242 326 67 170 134 1735 67 224 218 740 156 176 117 214 208 183 340 256 594 228 116 330 1690 145 140 218 220 783 94 1276 160 309 274 434 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 59 68 65 377 144 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 118 128 331 477 213 414 1645 1433 527 224 182 178 124 263 1446 1106 821 148 231 107 2101 491 252 81 416 1388 1067 240 918 79 80 127 711 1708 1161 473 185 1747 1383 255 1045 639 438 1079 115 332 79 330 912 220 821 1376 239 400 476 1325 904 1521 205 1056 1141 481 1182 138 340 342 486 366 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 204 339 125 249 644 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 978 878 2694 2789 2087 1347 1215 1749 2249 1781 1304 2686 606 628 2862 1334 665 1684 966 2568 1479 1868 2120 1262 799 2165 1138 1243 2861 1403 2491 1252 1596 1969 1761 1692 1773 1783 1363 2311 1138 1165 1723 2442 3121 2027 2687 2847 2545 1256 2118 694 1480 1667 2584 922 1796 2042 1241 1252 1980 2295 1002 1935 1470 1581 2861 1886 1143 1072 1942 1272 2193 1218 2153 1885 1180 1679 1305 1812 1290 594 1463 2015 1460 2079 1209 1175 1619 1564 1800 1674 2928 1587 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 72 86 616 163 68 110 77 102 64 61 52 152 120 94 72 132 97 90 205 72 95 76 62 93 142 86 127 80 88 62 112 98 76 64 85 111 69 100 78 910 103 80 158 83 69 64 101 72 87 52 129 101 104 56 63 82 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 10336 13924 11765 9608 15353 10190 2977 8852 1360 5248 8054 5083 3420 1244 4479 14305 1669 13809 10872 2920 13210 7264 5359 4805 3214 4340 6647 5987 8759 4563 13726 10081 2667 13021 8756 4836 5957 4320 13307 5122 1003 2921 2598 4138 9112 4338 6081 11437 7270 5879 6590 4469 11043 5355 6255 2092 4959 1508 13881 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 462 790 452 330 1840 646 116 460 63 174 275 183 121 264 949 63 849 485 102 730 250 190 153 105 249 358 189 318 159 1653 604 109 539 383 134 202 125 1423 184 113 60 131 312 139 204 820 268 213 200 153 407 181 219 94 188 54 1011 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 193 64 64 170 77 158 73 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 796 1509 2329 1865 327 2558 204 2324 2830 2680 2711 2162 1247 263 1691 458 1666 2327 2468 1553 936 1535 1291 733 988 2159 535 2123 2669 978 2304 2230 725 1123 2234 955 1660 1714 914 1516 2384 1708 958 1034 2471 2165 842 2582 440 2692 2195 1597 2136 2616 598 2495 770 2572 744 1220 210 414 1315 2270 595 1391 1940 2251 2049 2430 2196 137 1615 865 2606 1753 1793 1403 1888 1427 690 2135 1634 1007 2586 2241 2664 2138 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 2023 2140 1639 1560 1784 1761 705 1277 1064 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 175 126 108 381 177 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 176 135 119 297 73 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 473 272 1469 1334 1384 484 928 701 1257 705 779 1581 496 396 1470 674 359 958 490 1354 815 893 1219 425 387 1445 544 499 1652 801 1515 693 784 1300 745 1057 814 911 664 1510 806 536 945 1315 1764 1254 1225 1433 1506 667 887 383 615 825 1462 611 753 1093 806 748 1040 1171 531 870 616 796 1560 944 517 651 803 666 1457 620 1175 1085 666 949 637 928 596 428 848 1000 624 1079 386 834 873 893 998 738 1633 933 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 276 169 124 592 156 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 219 68 1256 498 1026 64 721 187 795 171 289 1158 361 255 658 325 132 641 213 484 648 411 734 95 104 1053 368 159 1253 429 1111 466 337 812 162 417 362 535 357 1049 507 185 758 482 1216 649 453 509 932 521 236 244 164 302 1015 255 238 638 531 464 404 373 211 273 187 159 864 372 117 193 249 227 723 398 909 668 351 650 399 356 313 285 550 376 267 787 100 472 429 398 317 262 1167 586 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 141 1687 252 1364 928 78 599 76 198 1456 334 205 302 217 90 547 128 240 576 186 621 61 761 294 72 1340 188 1581 408 130 522 88 271 196 288 201 861 354 736 213 712 341 196 213 574 460 280 194 63 128 832 180 113 453 334 367 189 149 119 125 115 75 692 167 108 138 116 403 324 800 753 255 498 297 183 165 241 390 228 149 951 326 244 157 158 129 695 523 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 90 108 166 131 135 82 110 55 138 136 61 103 112 92 168 90 93 112 92 152 83 121 75 79 104 83 103 88 109 67 112 111 103 112 102 145 139 84 106 94 85 59 73 180 105 168 179 179 77 109 148 108 104 121 149 85 87 108 73 96 111 133 114 102 81 109 152 150 101 98 130 107 186 82 103 129 87 83 82 80 70 82 98 134 74 109 90 104 99 66 142 106 99 100 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 95 62 103 107 67 83 71 68 80 59 80 70 67 80 65 63 59 102 54 95 62 69 86 61 83 65 86 83 59 69 169 67 70 59 96 63 66 69 58 56 76 64 88 76 62 97 78 99 93 68 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 2338 4667 3401 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 61 57 51 72 57 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 96 83 86 81 62 63 64 67 62 55 59 68 128 84 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 514 3531 2092 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 114 153 162 108 215 96 119 246 157 171 108 181 81 110 118 93 153 94 72 156 234 181 180 173 177 57 199 155 128 132 105 187 227 94 122 207 147 106 169 180 151 145 101 185 99 116 83 170 120 115 94 82 132 220 132 154 152 95 116 56 249 147 91 93 81 177 187 111 193 106 74 167 131 100 161 73 158 105 132 78 118 128 110 83 183 139 222 205 188 68 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 92 143 160 211 185 221 186 111 140 202 169 66 103 116 87 138 76 191 177 179 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 148 63 102 54 149 94 140 95 88 89 165 83 110 137 114 131 149 67 136 96 209 155 160 127 95 123 162 197 153 112 55 121 109 111 103 151 119 71 69 116 141 87 71 177 89 71 129 155 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 514 533 873 1103 539 685 457 496 805 603 533 680 538 430 889 184 381 218 453 1076 490 721 488 494 480 654 498 473 686 447 655 594 550 712 799 693 679 523 201 673 467 493 435 552 861 707 769 608 826 475 831 515 714 810 872 633 375 768 449 545 707 758 665 679 245 666 835 862 570 519 684 589 704 525 483 713 545 470 429 509 518 463 596 758 445 803 469 564 318 476 919 628 732 617 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 71 61 179 108 65 67 62 80 62 62 70 64 61 64 54 64 63 60 109 71 100 197 56 66 170 68 68 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 2122 2082 1278 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 69 141 218 268 144 75 290 344 231 115 220 200 241 114 225 208 111 219 123 290 62 229 274 92 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 1498 64 1496 1740 984 58 57 57 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 72 78 67 67 65 69 73 64 63 70 75 55 63 58 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 868 1663 1305 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 58 84 90 74 68 64 61 53 76 78 54 146 183 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 54 271 76 52 128 149 83 82 186 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 194 323 66 303 58 181 293 111 198 148 297 215 188 178 175 323 86 123 357 60 251 106 169 211 101 205 235 163 255 234 156 120 257 95 213 401 143 341 319 339 81 176 132 69 240 77 89 316 179 81 232 321 156 62 307 71 65 197 166 136 135 159 205 97 64 226 182 132 286 186 95 248 156 264 171 275 110 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 58 71 72 73 74 61 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 78 65 52 82 54 70 58 50 60 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 1081 299 1252 1286 107 113 324 228 72 565 305 154 137 314 520 131 75 136 269 124 418 88 87 215 221 610 218 106 73 254 400 86 92 76 85 360 67 132 231 89 282 263 188 105 172 513 819 737 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 417 90 917 686 159 260 77 289 243 89 203 1157 594 105 814 344 1083 83 120 411 461 349 492 713 120 491 308 142 773 505 174 241 410 133 367 965 644 807 423 109 372 359 202 1078 766 123 202 257 428 384 328 256 226 160 372 79 647 634 98 123 481 193 251 433 227 70 303 311 90 557 301 184 85 89 411 218 443 287 627 545 142 130 54 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 97 137 61 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 74 59 75 58 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 1968 1670 3860 4316 2724 2229 1363 2146 2886 2304 1638 2562 980 986 4196 2161 1513 2590 1733 4070 1945 2295 3035 2028 1495 2609 2008 2073 3015 2285 2758 1780 2558 2494 2305 2793 2497 2198 1956 3142 1637 2129 2306 3283 3063 3256 3686 3364 3392 2084 3015 1551 2251 2802 2953 1327 2224 2559 1911 1833 2952 2957 1221 2911 2260 2441 3661 3000 1710 1925 2565 1901 3105 1580 2350 2582 1823 2260 1780 2207 1698 961 1922 2845 1884 2980 1884 1709 2521 2180 2512 2101 2855 2335 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 546 510 134 149 168 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 72 55 882 89 581 100 119 89 60 52 69 86 54 121 60 94 100 70 128 92 75 61 60 63 80 93 113 102 64 81 72 59 72 370 451 72 117 69 60 78 252 93 115 59 64 55 74 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 78 86 177 176 179 253 235 118 186 273 139 76 173 79 140 79 90 276 143 98 117 400 80 306 186 111 329 145 84 208 85 135 228 120 161 180 153 131 169 182 276 76 234 74 186 134 218 114 123 95 125 68 100 124 136 177 143 94 168 174 80 91 102 146 195 158 203 145 164 95 282 63 109 107 164 83 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 62 111 80 89 152 97 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 56 185 142 59 119 57 66 65 59 58 53 64 62 77 54 55 124 135 180 67 93 62 60 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 80 121 72 154 58 226 79 229 302 161 217 167 151 62 113 117 191 76 378 175 178 95 141 73 189 255 148 120 117 198 369 249 73 171 127 226 180 80 178 155 147 268 192 225 191 149 126 155 125 200 202 186 85 185 141 137 256 196 92 54 299 115 140 287 106 217 137 202 74 395 96 164 93 175 91 168 70 135 168 107 266 298 85 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 62 107 308 171 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 57 126 71 104 67 97 70 75 87 99 100 76 108 77 60 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 253 225 302 401 3250 151 1688 230 179 194 281 209 167 64 217 124 76 74 123 59 246 219 165 223 167 82 154 124 79 64 215 98 467 149 86 161 234 67 78 170 386 124 244 97 1401 3012 93 100 125 210 265 255 1828 79 86 127 239 112 107 106 94 88 230 63 309 374 272 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 67 84 81 68 57 50 66 72 69 81 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 112 180 71 176 119 106 263 63 110 114 87 64 146 110 92 149 90 236 273 183 209 95 156 185 116 211 105 136 185 174 115 218 93 111 124 126 137 88 90 99 109 76 98 107 133 131 169 182 137 115 177 180 147 91 123 97 183 151 138 104 124 101 108 141 73 137 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 491 568 74 144 1785 2281 70 156 1637 128 299 60 164 849 134 141 647 468 203 582 220 164 1046 1163 82 268 2417 1832 212 129 215 134 1898 214 226 54 410 275 295 1463 51 63 172 62 52 253 167 1600 2120 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 84 122 88 143 70 118 64 51 150 57 88 59 129 158 75 66 187 62 175 87 70 113 76 57 130 157 65 105 101 78 61 54 148 104 127 212 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 169 67 138 10303 13939 10571 16856 933 760 12697 2821 5971 677 128 349 5748 2570 16203 8359 3567 15623 1306 404 719 6707 7244 1378 1366 14623 12632 4194 1199 488 588 11062 1364 140 3949 912 5977 2023 1685 11165 298 1127 254 1089 123 235 713 10711 16877 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 74 83 494 440 152 58 104 69 121 61 68 71 69 104 87 75 113 89 78 67 303 54 91 70 386 79 116 74 86 73 94 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 73 668 434 135 423 450 523 463 205 180 220 190 246 158 611 203 268 68 105 208 478 165 388 460 138 513 2002 180 159 331 102 269 243 159 504 228 690 196 243 853 790 168 118 100 562 1792 105 134 229 124 136 399 204 292 53 278 1161 1359 208 110 185 395 207 1148 152 1849 380 196 150 96 109 632 655 255 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 662 365 546 669 289 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 846 1363 254 522 1208 76 136 79 71 552 1502 1332 67 1323 78 102 558 99 853 555 119 375 64 865 65 1224 118 153 77 61 491 61 149 99 307 513 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 156 63 85 75 60 67 166 67 58 73 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 68 63 53 91 72 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 645 61 569 72 66 66 62 70 117 60 57 74 61 54 179 56 59 65 62 78 91 65 443 715 108 137 62 64 133 81 412 65 91 67 200 165 84 66 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 277 221 394 434 131 312 80 113 503 361 314 341 573 193 91 408 90 242 227 385 333 272 228 144 219 200 609 123 526 309 162 528 369 153 235 174 281 380 250 269 238 417 524 121 204 538 479 184 411 183 381 251 239 58 360 385 165 294 129 322 192 317 87 109 294 174 215 280 284 427 380 415 353 238 226 293 241 308 270 269 316 175 297 315 186 326 375 570 273 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 1342 631 62 127 91 74 59 55 54 102 88 88 398 1047 76 72 486 124 59 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 464 271 256 457 319 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 69 70 74 134 162 118 252 103 54 124 61 86 80 160 66 151 96 79 137 93 71 90 107 110 77 99 203 87 181 73 101 110 97 63 161 72 131 122 57 110 73 151 167 97 119 61 87 93 325 134 72 174 94 65 81 111 114 231 139 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 106 131 112 64 95 97 84 212 113 111 128 106 88 99 64 71 62 181 82 61 127 92 65 54 91 113 140 171 96 121 91 234 182 86 72 241 80 125 141 103 148 107 101 158 114 132 125 74 88 65 87 71 113 268 127 344 109 93 75 117 80 203 87 79 115 55 64 108 286 91 57 349 134 171 93 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 83 68 86 102 94 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 604 355 68 54 390 428 283 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 66 142 69 182 82 50 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 63 91190 59315 59 50 58 69 53 54776 90977 56088 64 70 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 279 96 363 185 63 81 174 284 66 87 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 2026 1980 3821 4337 5353 3438 3084 4257 4686 2751 2510 4944 2195 2102 4713 2309 1826 2900 1906 4353 2442 2778 3327 2083 1921 2990 2016 2104 4851 2527 5110 3106 2917 4050 2648 3085 2814 2917 2255 3658 2668 2203 2684 4022 4003 3819 3991 5719 4007 1964 3833 1504 2622 3166 3641 2735 2698 4338 2297 1766 3133 3942 2598 3270 2512 4625 7589 2776 2683 2273 2783 2009 4599 2911 3352 3506 3265 2367 2054 3250 2592 2168 2289 3198 2753 3187 1900 2836 2675 2582 3805 3449 5321 2967 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 9720 4689 19981 15181 2580 4137 1801 3459 11821 4942 3768 35744 18624 6974 27268 7479 12841 3463 25974 28144 21843 3040 10303 21173 18346 9960 7328 6837 3081 12115 8342 23746 11382 25247 3888 26077 30824 1013 20732 25072 8598 22400 15162 32511 3543 33089 12857 9091 12018 11849 7255 27457 9012 2811 12759 27494 9334 4315 10270 22355 997 3512 25803 3463 13882 26082 30557 1977 2212 11911 5105 1789 32314 21706 11215 4016 23530 28547 7070 28639 5240 1775 19543 14554 3598 3093 2293 3285 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 5697 18511 10298 11140 71 11256 11810 12202 12338 11665 13835 8864 328 8871 4635 9301 16369 16260 16765 12765 16708 4129 7290 5117 11928 4060 12208 11563 8241 11824 13419 773 7310 18656 5878 9494 17096 8747 8465 11634 17301 928 13902 12081 14308 7077 11437 588 15667 12012 7176 12513 11672 611 18997 3337 16000 6374 7158 88 14286 12282 624 5819 16644 18951 12367 12132 11665 17493 5812 12127 16598 18467 7700 14937 16720 2658 19557 6870 5643 19526 11741 11578 12213 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 16985 1803 10122 4067 4347 10270 13607 12244 9620 9205 9717 12603 7378 16887 8630 13735 13264 8729 11351 4677 4051 9856 17473 12649 4617 12699 18021 4781 8154 3506 14069 16794 10995 2255 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 72 217 108 106 90 73 72 81 74 65 97 65 68 240 80 80 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 66 141 53 96 71 70 84 82 71 105 68 81 65 58 157 80 55 91 78 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 992 325 1733 849 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 158 99 170 156 4206 101 1380 281 271 297 178 272 99 123 168 83 192 203 203 179 176 97 100 681 154 98 409 512 89 89 70 173 87 102 80 285 307 109 202 226 206 99 296 128 473 110 93 211 272 146 196 139 104 489 2738 283 85 138 200 304 223 162 185 1311 267 154 182 106 123 186 93 230 59 169 165 135 342 478 153 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 325 175 303 158 89 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 81 69 264 153 297 105 410 597 2946 2137 1050 1725 135 768 98 108 212 95 67 486 3158 203 68 88 545 109 82 106 96 112 223 572 595 235 80 1836 1129 109 906 70 2683 158 91 219 2208 101 57 110 193 352 285 122 54 669 281 122 248 75 2409 63 112 85 164 117 1396 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 157 129 100 83 126 80 69 85 149 144 163 134 58 139 96 83 77 120 84 89 106 62 83 90 112 103 95 56 60 111 153 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 175 525 416 505 2857 1892 1240 1411 68 579 79 85 121 374 2759 130 57 428 90 79 75 426 529 165 68 1812 909 56 847 2418 151 133 1877 84 66 98 317 589 56 65 82 573 260 117 250 55 2472 66 79 95 59 1290 1517 70 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 64 6458 5504 73 56 67 93 59 76 4506 7668 90 69 3210 54 70 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 308 194 2151 7626 248 3475 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 167 185 326 227 363 215 908 3313 2483 842 2084 128 877 69 89 152 101 80 84 139 103 396 3423 67 791 215 126 73 50 130 207 579 443 418 87 71 1401 1136 93 852 192 2946 143 393 1969 127 66 313 279 402 332 68 152 173 114 219 761 240 371 115 59 116 1930 149 84 202 105 85 178 291 148 162 1547 1788 206 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 75 131 211 486 344 329 417 175 129 2830 2698 229 1803 86 140 69 80 92 95 1128 527 65 544 372 92 465 84 94 114 94 277 1227 1424 392 79 83 2971 2247 87 885 135 344 67 283 2657 91 78 242 104 217 342 501 141 291 79 1304 479 346 219 206 85 151 63 126 222 99 58 125 78 2071 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 108 139 100 171 93 512 118 162 121 69 67 75 323 122 157 120 87 99 144 64 114 66 59 631 59 102 109 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 3772 3826 7996 8609 7778 5393 3960 6385 7775 5756 4703 8932 2842 2586 10036 4926 3186 6177 3523 8528 4715 5720 6526 4171 3561 6270 4354 4861 8142 4818 7742 4907 5319 7282 5771 6112 5723 5580 4493 7437 4271 4420 6001 8230 8575 7158 8008 9759 8959 3994 8040 2958 5426 6004 7439 3490 5605 8250 4635 4410 5796 7173 3669 6324 4948 6989 9864 6201 4394 4627 5525 4557 8390 5235 7023 6506 4877 5287 3881 6405 4640 2533 4854 6249 5170 6625 4117 4801 5221 5088 7029 6295 9435 5545 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 92 89 58 60 70 80 73 71 63 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 413 263 69 55 64 125 149 54 82 56 111 261 73 53 152 88 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 54 189 54 91 61 63 65 183 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 242 182 868 322 334 329 332 617 417 288 118 186 310 364 215 351 233 144 299 73 277 636 90 136 77 111 436 341 250 449 383 177 196 66 221 468 355 172 328 356 264 405 116 358 78 427 420 376 347 429 202 151 99 283 114 490 147 215 117 279 291 256 260 667 284 487 211 69 337 529 272 96 180 251 159 451 510 239 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 777 2036 1777 1270 454 4881 485 7578 8282 5968 5088 1423 2137 108 1068 860 1347 2631 5696 1442 928 1183 769 780 586 12449 664 8343 5026 1425 8058 6225 350 753 2539 750 1925 946 1019 864 4091 5102 362 932 5903 1630 1269 6597 168 6654 3933 674 5032 4675 196 3078 470 3216 905 1835 167 539 1181 4391 187 779 4595 2627 2366 4455 3751 168 1578 682 7216 2679 3537 746 3424 1294 340 1451 899 777 2438 3976 5980 3711 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 143 150 82 171 116 68 241 93 94 125 177 62 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 108 224 103 72 204 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 86 88 266 145 296 387 135 81 63 337 65 205 63 107 158 88 173 84 159 132 68 67 78 544 328 159 86 80 68 165 74 105 98 77 64 189 413 60 56 140 214 138 85 75 103 121 95 134 99 147 139 393 65 219 87 164 103 89 210 56 112 87 166 128 85 158 139 125 169 126 80 113 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 69 56 99 60 105 64 76 65 55 61 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 70 102 74 64 70 90 53 149 61 78 76 58 82 73 67 73 60 63 92 83 86 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 784 532 1231 478 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 85 169 180 119 115 304 75 121 72 231 244 117 191 108 141 180 120 309 174 106 142 111 235 101 87 155 87 122 119 150 148 158 83 109 95 86 160 251 122 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 253 261 246 363 228 255 141 334 263 216 179 227 119 179 110 97 193 681 416 319 92 100 237 518 62 401 177 89 431 613 59 75 122 386 111 100 80 343 892 189 235 169 148 245 211 122 81 309 190 335 263 105 239 148 248 250 76 135 488 119 281 315 354 106 208 133 109 256 442 72 154 439 92 273 288 164 123 234 384 260 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 125 205 72 110 172 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 82 142 380 291 506 182 137 300 150 155 128 355 50 64 271 134 136 106 273 220 179 135 192 87 280 98 181 365 159 295 115 189 272 196 206 196 291 123 315 143 122 286 271 305 221 265 281 306 165 206 77 185 204 329 112 171 151 203 196 207 207 169 242 192 271 454 247 185 84 208 160 220 104 268 157 148 252 103 234 94 86 123 232 104 139 130 57 218 229 194 155 320 123 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 8811 13067 17589 17098 12701 4473 11685 6420 6912 4548 6906 4581 3719 381 2991 1017 2672 15640 5462 4094 2473 1344 6718 3965 2011 10719 1132 8276 3512 2101 7021 4520 1003 2561 16216 2067 5961 1339 2007 3084 6103 5279 1262 3281 6656 4292 1871 5572 504 6550 4677 2606 4500 5288 772 2938 2210 17218 1533 3761 4292 14578 2858 3307 699 2410 3698 3805 3105 5800 4176 12001 3676 1866 6215 17504 2730 2822 3792 3639 8398 1569 13316 3121 5133 4841 7222 17153 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 802 406 85 83 79 67 51 122 93 65 71 68 70 761 300 61 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 73 99 167 278 391 336 301 134 104 180 348 246 178 72 618 262 149 68 254 333 257 210 71 99 171 381 249 273 142 412 323 117 286 135 232 245 98 225 121 217 311 166 149 138 303 227 404 270 271 110 258 63 218 284 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 1567 1197 3107 4712 2406 4254 17300 14696 5083 2108 1399 1808 389 1197 2462 15407 11765 8376 1348 2221 936 20290 448 4752 2659 760 4157 14393 10807 2169 9323 614 908 1367 6844 17214 11365 4614 2024 692 17851 14060 2240 11355 6469 3984 11092 1012 3012 748 3062 9280 2202 8690 13995 2357 3836 4524 14045 8885 16054 1991 11169 11711 4673 11592 1465 3321 306 3060 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 59 129 61 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 207 76 103 73 65 58 60 175 99 112 88 135 205 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 58 66 69 103 91 55 80 62 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 78 152 634 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 3625 3219 9791 10292 7784 4929 4588 6166 8102 6519 4828 9906 2251 2198 10343 4877 2512 6180 3462 9293 5378 6810 7905 4554 2957 8367 4315 4760 10359 5437 9023 4569 5930 7312 6143 5918 6516 6616 5009 8308 4083 4357 6214 8606 11470 7264 9695 10168 9526 4479 7637 2500 5289 6000 9642 3346 6384 7762 4489 4694 7136 8266 3303 7118 5531 5659 10188 6817 4308 3858 6782 4943 8005 4493 7686 6922 4462 6000 4497 6331 4434 2218 5382 7246 5460 7439 4636 4210 6153 5620 6484 5738 10715 5849 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 78 73 77 58 58 103 84 80 110 91 58 71 60 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 225 196 617 556 672 276 340 385 246 380 294 494 89 64 466 259 109 236 125 420 369 465 425 305 160 496 206 269 511 311 513 207 272 394 578 330 338 416 276 585 292 195 352 439 481 428 496 435 549 306 340 110 353 337 538 208 323 256 385 460 343 381 215 355 334 439 343 335 239 262 330 457 346 211 358 265 180 448 254 384 249 62 414 408 211 387 257 176 345 357 222 309 485 277 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 70 75 69 67 77 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 14734 17618 16486 13481 18254 14611 4532 12651 2070 7664 11651 7714 5044 1854 6371 19667 2478 18698 15628 4389 18799 10720 7939 7217 4794 6278 10278 9040 12912 6883 17110 14376 4084 18698 12744 7353 8826 6370 18223 7778 1501 4341 3859 66 6211 12915 6346 9244 16247 11038 8787 9893 6487 15792 8130 9044 3207 7447 77 2334 18464 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 1796 3316 1877 1539 7610 2754 428 2019 231 737 1018 734 434 175 1063 4139 247 3847 2029 407 3237 951 751 698 459 956 1546 892 1244 611 6973 2496 380 2516 1518 700 870 554 5927 730 123 388 307 562 1456 609 845 3304 1066 826 918 643 1781 733 860 329 767 157 4125 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 97 162 106 91 1263 472 436 83 231 198 184 120 130 75 219 327 79 97 1083 477 121 93 906 93 80 567 68 61 59 74 106 792 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 148 125 108 207 101 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 92 58 60 58 67 92 79 81 95 75 63 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 62 145 126 79 115 127 81 352 170 130 73 116 69 108 218 190 114 72 75 117 206 187 74 149 148 109 94 70 70 154 73 91 170 193 155 157 191 223 192 132 61 79 144 84 131 214 82 137 77 71 136 70 112 184 89 258 279 133 219 135 64 94 123 92 135 69 122 99 76 80 191 313 91 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 676 418 171 866 354 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 63 135 109 83 373 395 78 64 173 92 64 67 98 197 116 366 65 59 72 101 93 127 68 84 75 294 95 148 187 88 198 62 212 108 142 206 215 147 82 264 141 167 66 251 89 70 247 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 66 175 112 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 1001 973 51 1632 760 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 89 71 74 65 93 76 74 72 57 79 63 65 55 81 69 50 79 69 52 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 4797 9213 13460 11880 1690 14129 1089 13424 15442 15486 15228 13586 7431 1483 10687 2725 10042 13028 12993 10213 5726 9477 7558 4188 5929 10812 3222 11929 14379 5911 12981 10648 4144 6988 13593 5448 11366 10302 5448 9364 13653 9206 5746 6470 14698 13206 5166 14394 2339 15502 13573 9769 12819 14741 3466 13770 4354 14978 4429 7266 1087 2427 8462 13547 3192 7985 10029 13759 12403 15100 13658 830 10121 5413 14253 11349 11118 8966 11314 8993 4000 13692 10256 5843 15127 13911 14078 13520 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 122 64 82 245 119 75 262 55 175 150 215 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 434 302 233 957 385 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 1070 674 106 100 82 101 207 87 56 111 59 62 52 118 106 53 717 1878 84 82 564 134 70 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 157 84 81 124 135 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 170 84 228 93 57 89 166 129 106 111 158 181 99 211 56 153 82 176 107 142 88 203 120 96 91 112 121 68 166 110 195 110 80 74 196 98 135 169 94 74 63 57 86 65 52 172 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 1818 1050 6027 4987 5499 1781 3599 2887 4942 2743 3001 6481 1889 1731 5542 2732 1401 3807 1863 5356 3289 3412 4960 1668 1482 5597 2202 1965 6681 3301 6079 2883 3164 5025 2895 3910 3231 3790 2583 5941 3125 2164 4147 5080 7088 4557 4611 5470 6033 2858 3325 1583 2356 3119 5724 2206 2954 4176 3220 3015 4068 4286 2113 3236 2436 2809 5983 3626 2065 2322 3017 2691 5689 2479 4977 4245 2472 3587 2389 3640 2405 1435 3335 3815 2601 4292 1614 3251 3430 3417 3837 2949 6453 3686 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 72 104 324 93 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 579 530 2340 764 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 87 110 438 136 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 68 60 71 56 56 82 63 59 80 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 887 283 5278 2025 4180 401 3164 694 3257 796 1370 5101 1502 1094 2530 1441 571 2467 846 1980 2582 1648 3138 338 469 4390 1503 595 5266 1854 4960 1779 1328 3409 717 1763 1599 2249 1445 4432 2102 726 3228 1872 4959 2406 1854 1915 4144 2150 1024 974 678 1213 4419 1042 1076 2707 2240 2035 1706 1293 900 1045 875 676 3442 1428 507 845 1015 987 2819 1661 3858 3026 1383 2684 1584 1548 1268 1145 2279 1541 1170 3371 398 1991 1675 1631 1325 1093 4752 2505 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 75 68 476 103 69 237 87 98 111 217 143 157 247 218 96 184 805 80 68 126 234 97 119 96 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 568 143 6866 1024 6272 171 4087 344 2448 397 837 6156 1359 922 1314 920 326 2280 515 912 2510 769 2578 215 219 3223 1231 292 5529 1066 6886 1758 668 2365 384 913 812 1163 851 3929 1469 375 3104 926 3082 1411 987 755 2534 1864 562 737 352 667 3694 624 478 1924 1370 1542 772 603 524 577 352 307 2732 795 235 490 470 498 1670 1426 3281 3073 1131 2151 1352 792 705 1117 1680 893 669 4284 207 1403 961 712 675 569 3171 2226 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 76 78 89 134 95 61 72 100 61 397 215 129 186 105 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 1737 1847 2672 2914 2167 1689 2203 1342 2205 1952 1123 2241 1620 2038 3265 1675 1752 2083 1396 2987 1740 1852 1634 1854 1860 1805 1801 1444 1846 1402 2485 1569 2268 1904 1909 2296 2377 1253 1307 2441 1503 1454 1696 2731 1984 2913 3048 2840 2005 1564 1915 1423 2023 2326 2402 1954 1933 1516 1575 1639 2557 2586 1894 2234 1902 1860 3053 2300 1487 1754 1957 1672 3199 1674 1919 2280 1505 1429 1639 1859 1434 1543 1596 2283 1371 2491 1545 1672 2040 1485 2259 1610 2183 1777 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 59 94 109 2913 93 91 1505 54 82 57 88 150 70 135 59 63 53 87 73 89 98 83 102 70 88 69 105 66 57 91 135 103 166 105 88 75 122 58 66 63 72 105 138 75 855 712 89 78 122 91 70 1343 66 63 60 65 114 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 79 62 73 111 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 27687 53246 39015 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 63 56 159 327 204 52 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 103 140 120 122 87 312 138 150 134 111 122 70 95 217 83 142 142 58 109 168 145 165 57 137 138 55 134 57 75 168 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 487 334 115 714 412 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 70 167 105 101 60 63 69 74 106 78 70 134 59 60 60 53 63 70 70 89 81 53 81 54 73 63 91 54 64 56 68 66 53 58 79 63 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 173 214 231 328 85 273 314 283 203 219 351 238 102 179 207 138 220 125 308 59 300 272 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 84 76 141 107 106 182 99 78 108 105 89 93 75 84 97 77 82 86 100 62 99 119 86 69 90 62 75 87 67 92 106 77 84 85 71 77 91 74 112 80 85 91 97 83 89 86 104 69 93 77 59 63 134 91 93 110 58 76 85 88 74 129 96 81 102 101 93 75 91 109 77 83 111 76 77 101 70 75 121 78 81 108 67 94 98 115 84 110 82 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 99 71 79 308 132 226 238 88 254 317 86 284 58 273 125 62 67 118 59 170 242 207 68 242 166 229 73 277 334 71 243 187 164 156 91 182 81 129 111 127 72 241 68 105 390 73 446 99 114 208 82 82 268 66 272 184 238 95 286 372 113 205 125 86 140 231 173 359 288 141 372 375 221 138 332 288 210 180 92 279 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 4690 4336 7395 8947 5585 6201 5384 4402 6834 5518 4999 6762 4485 4197 9983 4657 4522 5235 4450 9897 4022 5943 6359 4343 4099 5586 5209 4451 6313 4618 6958 4898 5486 6197 6546 6192 6501 4472 4312 6810 3889 4355 4502 7518 7438 8362 9812 7626 7198 4299 7814 4208 6099 7205 7095 4945 5106 6421 4223 4151 6318 6978 5829 6668 5209 5867 8360 7181 5072 4714 6549 4977 7762 4288 5756 7074 4793 4489 4415 4901 4553 4462 5233 7043 4321 7419 4099 4633 5241 5054 7474 5278 6231 5180 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 61 118 186 102 121 119 110 62 60 136 167 148 141 102 62 56 161 116 76 111 62 98 210 64 85 106 84 81 91 58 69 117 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 57 67 116 113 336 83 101 175 98 101 75 62 80 122 69 86 124 74 116 58 79 90 72 104 96 62 91 94 93 63 90 185 68 110 120 67 91 125 53 75 100 111 115 119 104 112 93 91 59 84 124 66 81 112 101 90 98 54 147 117 193 370 102 75 92 90 97 59 116 282 86 83 81 72 70 75 100 82 89 72 97 96 81 95 83 73 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 83 103 83 74 57 71 118 113 71 71 92 86 111 55 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 167 164 76 74 52 79 193 297 178 104 90 75 69 57 88 54 56 173 59 72 61 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 453 386 430 484 249 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 74 123 128 104 128 118 70 53 57 219 123 122 79 73 148 79 181 82 88 101 53 66 125 119 160 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 214 399 435 275 149 438 580 334 211 341 347 66 535 175 386 301 160 383 197 66 498 86 99 423 441 83 160 68 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 470 360 351 397 261 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 66 82 64 83 76 88 82 64 53 59 58 53 84 78 72 81 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 899 561 1044 844 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 56 75 50 57 56 92 121 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 695 631 531 971 675 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 65 89 105 93 83 65 135 61 70 87 71 122 98 91 60 54 68 62 76 76 59 96 79 56 79 107 63 65 107 78 84 66 96 60 55 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 63 78 54 64 87 62 51 53 63 56 80 58 72 78 66 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 71 81 79 51 150 88 55 56 65 61 81 79 58 106 56 60 53 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 309 169 183 344 189 61 55 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 97 95 116 105 128 198 137 120 183 114 98 178 133 118 125 85 72 73 106 140 143 125 109 64 117 113 75 78 163 112 205 118 83 138 159 81 159 87 92 97 95 116 133 245 63 134 182 141 99 142 70 142 96 129 131 112 186 102 139 120 141 236 87 69 121 122 62 146 80 90 137 141 145 97 152 115 78 73 102 153 113 129 117 124 95 105 163 97 104 137 127 171 146 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 70 76 112 69 83 64 85 76 61 103 76 66 81 62 75 59 77 61 107 103 93 160 68 66 67 65 75 59 80 110 66 98 70 59 81 66 73 87 79 89 90 74 72 66 58 72 79 83 70 82 89 61 66 69 70 67 82 69 81 70 74 81 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 176 230 188 201 270 289 216 354 240 246 366 233 203 180 118 114 120 204 156 216 307 175 169 232 144 161 138 345 171 453 266 144 315 306 148 145 259 107 167 249 139 205 239 438 158 183 303 202 172 304 120 282 216 206 229 204 283 135 299 111 264 222 100 100 223 225 130 267 142 135 310 283 252 199 231 86 120 93 274 237 195 294 176 220 81 160 262 172 148 255 266 283 267 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 1252 391 1596 1555 125 123 365 277 96 51 700 325 195 163 347 596 124 84 153 326 133 484 108 90 254 291 56 712 311 126 73 283 475 103 123 74 112 419 76 128 263 108 323 307 212 146 188 608 1006 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 136 303 208 57 72 94 64 62 395 202 237 86 350 154 140 111 185 205 163 86 257 151 58 84 121 105 291 219 259 120 125 104 327 239 82 125 132 137 82 72 126 190 186 170 69 84 141 75 105 98 200 82 53 119 71 121 106 191 164 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 3964 3279 7335 8937 5127 4409 2813 4237 5879 4600 3365 5120 2054 2036 8624 4377 2932 5237 3492 8274 3602 4561 6056 3918 2815 5130 3905 4218 6099 4385 5380 3440 5251 5236 4610 5376 5056 4296 3935 6483 3064 4237 4639 6358 6371 6410 7150 6798 6935 3825 5717 2899 4372 5057 5877 2585 4385 5156 3618 3468 5668 5757 2608 5892 4524 4868 6998 5726 3526 3806 4982 3772 5760 3053 4738 5206 3483 4448 3519 4328 3440 1882 3798 5476 3851 5978 3683 3463 5312 4506 5037 4223 5559 4596 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 494 871 692 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 274 383 528 405 7222 748 3172 1089 1106 755 717 666 491 238 562 290 529 334 498 597 649 181 259 373 555 1250 385 917 771 536 1222 404 295 681 387 479 720 123 511 530 547 546 303 364 605 815 454 918 229 847 416 558 548 547 298 368 259 315 493 464 2346 4164 568 867 302 443 483 212 438 494 512 2001 710 514 963 261 306 491 528 551 315 163 430 338 375 639 787 311 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 304 294 798 752 981 1431 1168 571 909 1334 612 230 786 333 796 351 489 1341 762 136 241 426 506 2074 403 1848 965 476 1770 772 317 993 438 635 1032 97 521 692 904 713 444 841 931 1179 334 1141 262 945 664 1025 532 805 371 711 305 487 591 423 57 1102 717 368 715 741 232 487 614 793 999 745 1032 304 671 935 493 1500 213 210 519 319 99 622 793 401 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 108 1874 224 762 296 183 85 151 224 91 66 93 102 67 60 257 266 255 64 281 107 66 92 132 86 114 65 148 100 64 140 150 77 101 105 163 71 87 730 1213 181 69 102 77 149 731 86 87 172 61 78 62 57 112 93 117 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 75 64 56 63 60 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 85 121 88 105 76 51 92 150 58 61 89 159 132 75 149 75 67 77 74 111 76 70 98 71 142 67 86 65 89 61 67 53 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 418 414 534 294 39893 335 19549 676 326 397 247 98 93 91 78 127 333 277 186 110 119 228 170 91 95 236 319 381 134 688 729 106 229 398 73 110 95 69 470 153 173 391 76 216 373 71 745 470 154 318 461 432 81 309 16140 36126 321 205 64 157 347 450 263 491 21300 337 208 295 442 226 345 432 103 121 191 226 61 287 201 283 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 656 415 223 391 207 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 93 116 90 116 67 169 174 106 184 95 96 141 146 80 85 92 84 108 116 65 58 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 233 295 95 426 115 107 462 126 96 549 561 321 50 508 66 81 352 306 168 84 231 71 67 242 302 137 69 130 173 234 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 786 1281 664 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 413 283 157 256 114 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 59 208 54 75 1084 90 1027 795 1225 986 589 82 618 72 247 376 73 196 106 334 1055 107 1196 1461 219 1486 406 64 242 110 70 80 287 488 144 91 911 445 246 1344 1252 336 62 111 704 64 170 101 93 88 186 1404 198 290 92 787 490 78 512 164 1287 137 132 301 277 68 157 829 965 185 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 1287 1792 1353 2106 128 110 1618 344 758 126 689 350 2023 1080 429 2091 162 84 855 917 195 186 1873 1633 528 210 69 76 1384 179 499 154 750 247 247 1431 165 150 104 1356 2126 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 2021 3674 2637 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 9482 2081 94 242 52 60 73 55 59 200 2034 5924 121 126 2774 87 173 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 772 378 592 745 281 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 1144 1264 319 623 1295 106 147 88 83 717 1581 1544 73 1215 85 99 601 111 1073 661 133 87 455 67 1011 73 1403 145 181 80 79 590 56 68 148 98 380 595 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 53 129 66 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 65 82 125 139 87 228 81 125 54 52 52 119 67 129 87 68 92 55 82 74 85 203 76 138 77 87 87 182 156 134 94 86 130 77 84 88 195 110 63 117 55 93 140 197 108 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 162 135 140 197 86 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 60 5902 2732 107 119 94 266 67 60 194 78 136 85 76 66 67 63 61 62 86 70 91 65 175 169 87 52 212 95 1702 4425 88 65 117 119 68 2170 82 278 61 66 64 77 65 70 149 193 116 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 3074 1758 82 63 87 66 103 71 72 87 79 69 70 63 87 78 56 66 75 1585 2639 81 2018 86 62 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 283 198 525 341 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 156 159 108 63 313 309 237 603 175 75 114 110 98 269 137 152 92 173 93 125 398 134 111 84 359 201 156 268 133 219 95 182 127 219 247 180 233 137 482 187 364 114 228 212 210 143 435 193 123 54 293 78 105 112 95 248 175 89 303 353 188 219 174 183 662 237 147 208 194 106 79 195 119 279 272 483 345 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 376 239 111 321 196 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 115 125 254 63 129 82 115 294 277 169 129 124 60 78 119 92 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 1307 781 119 125 80 196 55 75 74 118 97 77 73 61 64 84 94 54 103 122 82 128 75 70 73 71 62 124 108 815 1231 85 99 120 145 64 554 83 179 204 58 95 125 103 176 113 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 5158 103 60 4841 7997 61 4973 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 3031 2815 5586 6343 7040 4097 3340 5722 5542 3956 3276 5960 2474 2315 6723 3604 2808 4273 2831 6069 3228 4059 4818 3162 2746 4431 3130 3266 6051 3636 5978 3765 4157 5023 3886 4565 4209 3782 3346 5224 3403 3311 3914 5237 5700 5369 5674 6796 5640 2961 4911 2393 3641 4140 5225 3079 3769 5310 3437 2845 4576 4992 2947 4759 3721 5996 9620 3906 3393 3455 4063 3089 5669 3700 4515 4513 4489 3568 3013 4207 3441 2362 3449 4563 3728 4577 2973 3577 3906 3772 5105 4246 6372 3994 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 902 380 2035 1480 169 340 90 349 1258 470 325 3907 1919 576 2924 572 1233 233 3004 2995 2275 174 908 2284 1961 1047 605 707 254 1200 917 2836 1051 2650 286 2790 3346 2161 2663 832 2351 1469 3555 307 3515 1238 929 1165 1228 707 2846 876 239 1197 3075 826 353 913 2364 200 2777 294 1349 2848 4115 66 195 1198 465 77 3508 2311 1155 342 2542 3168 629 3080 395 84 2040 1478 272 226 174 278 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 923 3086 1842 1948 206 2035 176 2180 2245 2121 2068 2351 1542 1539 746 1583 3203 3142 2877 2232 3009 705 1239 847 2142 679 2159 2082 1395 2172 2745 145 1247 3113 968 1640 3019 1473 1431 2029 3239 154 2393 2228 2488 1217 2011 95 2896 2650 1209 2396 2041 155 3609 550 3329 1101 1259 83 166 2446 2183 100 980 2899 3191 2432 2048 2021 101 3050 979 2181 3369 3475 1325 2692 2835 432 3701 1159 959 3219 2168 2040 2160 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 2720 1675 1637 2706 2473 1889 1468 1599 2132 1773 2613 1586 2730 2274 1617 2115 1645 1836 3401 2896 2234 2948 255 1403 592 3053 3145 1925 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 106 53 66 51 66 54 143 54 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 150 868 447 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 5877 32839 16004 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 91 56 91 102 65514 21859 184 164 195 97 157 102 96 68 101 127 142 117 63 53 393 96 236 297 109 63 54 56 144 146 52 114 153 98 60 155 91 255 143 158 71 113 80 58 6786 41765 154 63 89 127 163 169 90 97 19724 165 79 93 74 74 81 141 114 95 89 202 273 87 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 777 3182 1165 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 117 59 324 1643 1164 682 961 404 239 1691 94 262 65 102 288 286 98 1027 593 449 1485 67 61 111 1213 69 359 330 157 1423 62 803 926 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 100 285 234 313 1562 1004 697 767 50 339 54 66 211 1481 109 229 192 296 87 1003 470 450 1253 97 87 986 67 59 54 207 299 306 149 65 168 1294 51 65 689 819 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 68 983 862 61 66 73 62 61 89 739 1105 69 52 480 59 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 701 634 210 787 401 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 74 77 177 104 820 524 532 2580 1962 635 1597 64 645 58 90 88 76 69 314 2793 173 407 115 89 58 91 405 360 236 74 1291 884 640 115 2337 67 257 1560 134 91 205 659 861 106 96 163 578 131 192 214 1587 125 142 125 74 117 1295 1386 96 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 83 421 371 237 156 62 60 62 181 215 57 74 429 305 124 358 64 60 82 61 200 64 117 275 382 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 105 106 114 187 87 463 125 150 129 67 278 85 131 106 73 70 61 52 135 55 50 94 563 85 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 3628 3734 7752 8337 7919 5492 3729 6479 7732 6374 4920 8732 2705 2476 10334 4875 3104 6038 3415 8460 4670 5539 6523 4206 3548 6113 4152 4764 8014 4642 7591 4752 5255 7060 5672 5993 5530 5493 4386 7235 4292 4412 5953 7964 8115 6887 7894 9726 8859 3898 7788 2952 5723 5999 7303 3441 5507 7925 4660 4290 5724 7050 3498 6170 4965 6986 9896 6127 4383 4453 5505 4583 8332 5215 6806 6476 4764 5003 3752 6849 4537 2460 4706 6335 5206 6644 4002 4643 5236 5027 6708 6335 9424 5555 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 159 118 107 88 57 89 60 58 57 73 65 100 93 52 58 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 1753 62 2404 96 69 58 81 80 67 110 98 117 607 1095 66 114 949 63 104 61 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 1857 1477 150 141 161 86 372 1680 64 975 100 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 70 281 94 64 82 62 237 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 207 152 675 240 68 280 272 274 500 296 211 81 142 267 280 163 276 184 116 231 67 198 481 82 110 75 89 328 241 196 383 283 140 136 180 340 280 147 244 313 216 302 99 274 76 300 328 302 272 350 133 141 84 437 71 382 123 164 105 231 236 215 214 538 195 399 151 65 275 397 222 67 136 195 127 335 388 208 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 107 327 252 188 238 813 185 1161 1379 931 886 205 349 153 121 222 412 895 200 139 192 118 148 2083 88 1112 726 241 1306 1012 66 110 454 75 288 142 156 136 663 547 133 982 266 182 1057 1102 666 89 826 752 542 76 513 152 304 130 240 187 626 122 715 421 371 772 603 93 228 77 1243 444 577 125 523 169 224 137 104 390 648 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 80 57 61 69 56 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 840 92 64 212 1131 56 723 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 206 130 194 206 72 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 66 228 67 104 58 76 80 161 93 67 103 72 85 121 93 68 210 71 78 84 76 227 176 80 92 80 62 115 97 73 68 64 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 295 995 140 2011 506 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 71 175 124 345 77 59 414 80 114 67 155 111 84 150 97 96 62 91 128 82 172 72 118 107 130 97 88 96 153 81 118 67 74 119 114 167 123 121 117 134 61 92 55 101 60 127 72 92 75 125 83 92 119 84 106 100 125 340 133 100 113 96 98 121 72 216 145 74 122 114 59 64 100 121 133 56 149 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 1948 2827 4004 3774 2130 723 1988 1112 1148 711 1146 771 616 58 542 163 451 3397 936 726 423 220 1381 632 328 1747 193 1423 621 391 1204 713 196 428 3639 338 1024 232 317 494 1031 923 192 567 1095 669 328 860 54 1144 778 414 780 954 152 498 387 3917 237 630 721 2420 472 551 101 427 619 615 515 975 716 2007 631 280 1085 3758 456 486 651 610 1628 238 2800 520 839 835 1281 3746 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 57 362 139 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 50 655 466 660 210 130 446 191 382 493 508 98 288 477 210 377 164 207 115 407 97 262 613 303 540 85 360 420 184 250 372 260 99 567 185 63 383 429 555 396 416 480 488 248 360 77 248 303 563 360 167 253 239 304 275 430 274 422 795 320 239 232 268 223 377 436 174 176 337 84 344 73 326 103 174 159 74 317 330 381 330 520 72 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 99 74 73 63 160 56 82 52 82 78 85 60 80 89 54 83 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 301 262 654 989 518 914 3792 3133 1100 434 310 376 68 252 521 3289 2549 1790 299 454 208 4270 87 1005 565 122 877 3193 2311 464 1937 138 171 287 1485 3776 2380 989 390 114 3983 3031 476 2418 1327 858 2412 213 635 154 658 2028 459 1836 2927 479 809 960 3150 1917 3457 426 2404 2514 984 2585 292 701 69 655 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 65 2410 1548 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 221 1170 1503 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 2482 2247 6810 7247 5551 3497 3196 4471 5732 4641 3451 7020 1574 1617 7233 3527 1900 4353 2524 6587 3679 4765 5781 3281 2056 5881 3039 3495 7437 3975 6413 3220 4174 5103 4296 4233 4605 4508 3562 6010 3076 3067 4392 6025 8072 5223 6929 7200 6607 3162 5475 1837 3762 4149 6668 2339 4569 5549 3184 3327 5112 5806 2386 5081 3815 4111 7344 4777 3028 2711 4838 3453 5586 3098 5566 5019 3115 4287 3243 4681 3133 1661 3868 5230 3789 5409 3227 3025 4475 3919 4604 4190 7544 4026 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 68 81 88 115 65 56 67 61 51 126 71 67 98 64 61 97 65 77 60 104 61 91 66 76 75 62 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 102 84 290 479 152 131 154 90 144 189 158 244 243 99 118 63 191 188 201 194 172 70 247 117 113 255 133 255 89 160 204 291 186 165 227 107 271 110 90 176 170 219 212 225 203 259 172 183 67 183 148 277 108 150 128 203 206 153 188 70 167 142 224 157 146 99 113 184 220 160 96 180 145 56 202 96 175 111 168 198 87 139 101 102 170 172 113 146 249 120 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 4314 5808 4800 3912 6020 4230 1329 3752 508 2269 3174 2237 1519 516 1890 5682 715 5063 4335 1267 5332 3022 2320 2071 1387 1704 3023 2545 3646 1984 6054 4008 1195 5260 3639 2084 2507 1706 6084 2172 457 1247 1139 1763 3612 1816 2631 4706 3187 2527 2856 1800 4681 2320 2573 888 2160 698 5576 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 102 300 593 344 250 1399 509 99 392 130 188 132 81 192 747 61 706 358 71 586 182 125 115 71 181 281 143 199 111 1310 443 80 422 266 127 163 111 1106 149 68 112 260 112 137 615 179 150 166 115 274 125 157 81 128 774 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 51 53 406 142 130 70 71 64 110 326 130 325 186 247 374 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 60 215 222 94 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 86 116 330 347 67 56 150 66 71 68 56 181 287 63 63 92 92 64 65 80 265 96 143 174 94 162 170 100 149 158 216 68 55 251 99 136 69 189 128 214 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 352 315 189 408 202 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 536 255 1015 453 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 141 59 75 72 78 74 75 88 52 67 67 57 62 89 86 79 71 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 68 76 90 77 61 74 74 75 65 87 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 57 69 64 63 67 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 826 1540 2368 2002 275 2647 175 2356 2766 2640 2545 2361 1263 243 1801 438 1710 2303 2460 1766 917 1586 1309 726 982 2237 533 2218 2841 996 2136 1924 670 1240 2404 952 1910 1712 922 1593 2254 1913 922 1073 2595 2241 841 2615 409 2726 2230 1643 2336 2857 588 2456 758 2611 767 1210 189 408 1301 2215 531 1417 1948 2405 2136 2628 2384 111 1678 874 2749 1796 2104 1564 1964 1337 674 2059 1718 948 2672 2472 2741 2352 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 64 67 61 92 63 69 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 89 308 138 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 99 134 289 83 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 131 70 151 58 70 122 97 89 59 100 117 74 138 88 57 126 58 104 56 138 67 58 58 77 92 61 142 93 76 63 137 72 87 102 57 64 58 131 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 924 530 2964 2457 2622 911 1776 1455 2429 1319 1485 3124 927 828 2729 1347 711 1813 890 2643 1579 1690 2424 836 733 2717 1059 937 3265 1622 2895 1388 1511 2442 1399 1916 1542 1890 1235 2835 1459 1045 1994 2469 3369 2204 2333 2669 2940 1449 1608 758 1216 1563 2804 1074 1486 2108 1544 1481 1988 2128 1028 1574 1209 1322 2771 1756 1021 1159 1494 1318 2775 1217 2450 2046 1218 1787 1151 1798 1181 750 1660 1842 1311 2073 846 1538 1714 1648 1954 1414 3132 1777 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 340 225 162 810 263 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 374 121 2185 884 1753 159 1308 318 1354 348 542 2102 663 439 1129 579 247 1083 400 809 1115 683 1388 171 199 1805 645 279 2141 790 2059 764 580 1322 307 726 661 986 580 1854 893 325 1336 783 2131 1097 743 789 1694 918 472 420 310 468 1893 453 420 1089 862 846 707 534 373 466 383 276 1451 608 216 340 421 410 1128 727 1628 1273 609 1122 678 650 564 524 934 649 515 1395 189 828 677 711 614 490 1975 1071 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 249 72 2595 348 2334 72 1527 126 945 134 311 2355 515 374 461 368 125 885 202 342 923 295 977 69 79 1283 504 86 2010 444 2552 678 284 872 142 347 285 464 326 1419 615 137 1142 355 1138 518 320 345 932 730 226 268 128 275 1375 215 169 728 480 598 314 222 187 219 156 125 1032 285 87 182 189 206 601 550 1280 1178 425 818 521 300 292 412 550 337 248 1522 73 526 378 259 273 235 1204 894 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 66 68 88 71 100 65 136 59 74 109 59 63 96 82 100 166 59 84 67 98 109 239 89 77 65 70 60 100 69 81 81 69 106 133 76 109 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 73 65 67 82 225 61 174 76 93 83 101 65 76 119 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 2973 3129 4660 5355 3453 3503 3575 2413 3725 2913 2340 3703 3363 3518 6091 2850 3040 3569 2887 5550 2974 3305 2760 3282 3497 3225 3302 2953 4131 2354 4202 2830 4087 3278 3629 4896 4202 2564 2565 4181 2270 2556 2880 4982 3341 5548 5670 5292 3702 3015 3974 2953 3803 3639 4187 3504 3301 2898 2839 2863 4300 4881 3816 4382 3300 3054 5652 4176 3220 3061 3895 3492 5932 2546 3367 3971 2858 2576 2634 3405 2236 2968 2849 3843 1931 4104 2735 2597 3471 2057 4350 3091 3864 3127 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 69 135 94 82 99 92 58 72 76 105 70 62 80 64 64 76 110 75 72 94 87 64 93 74 78 71 90 85 59 64 79 99 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 312 67 56 293 105 80 255 217 312 359 140 234 215 242 210 363 259 376 386 85 106 347 100 82 362 185 227 219 94 224 266 75 256 65 418 197 223 265 148 227 67 413 337 112 74 91 447 341 136 229 328 133 322 189 262 321 76 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 640 668 750 592 595 728 804 634 661 654 649 699 701 668 687 629 696 744 675 755 619 706 554 702 706 673 725 670 631 742 731 660 707 720 583 839 748 626 695 799 680 525 680 899 643 770 760 723 611 662 743 598 670 756 745 813 731 541 736 613 793 819 763 634 737 772 625 861 679 651 714 640 805 651 695 647 704 657 602 674 562 573 547 797 657 609 670 587 791 699 589 716 727 733 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 827 902 1540 1580 1088 1063 1203 867 1468 1199 925 1424 840 769 1761 996 994 1215 914 1559 759 1513 1551 983 976 1424 923 864 1597 1029 1462 927 1274 1278 914 1480 1301 957 929 1557 983 919 1009 1527 1662 1910 1592 1773 1417 886 1343 789 1053 1097 1553 1051 1177 1518 1018 900 1701 1554 840 1371 1153 940 1725 1265 926 1063 1099 963 1786 935 1298 1351 859 1037 844 1102 792 860 941 1109 953 1667 947 1081 1016 996 1678 1342 1698 1096 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 65 113 75 75 55 76 54 57 86 66 83 90 100 73 71 76 64 74 82 95 67 66 63 92 73 63 109 93 87 80 111 98 69 92 66 75 102 108 112 58 65 71 97 102 97 73 55 106 70 66 61 72 197 101 111 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 60 51 114 179 344 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 7212 14201 9655 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 171 161 174 195 180 102 195 142 181 98 135 217 123 132 235 97 96 154 110 201 120 103 101 141 64 202 142 161 190 183 255 109 132 139 126 129 170 190 142 209 274 98 178 133 232 153 149 197 213 355 130 151 203 124 177 184 156 213 117 153 96 210 207 178 116 149 356 179 191 124 79 79 184 166 187 160 183 135 132 167 62 147 114 146 98 177 99 126 156 131 120 175 222 185 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 60 360 88 216 80 92 63 70 56 110 85 64 88 107 75 96 212 448 75 110 53 224 73 85 65 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 459 397 1178 1033 1107 598 1355 759 418 398 231 588 1347 1274 766 657 1413 734 1022 1055 625 634 1086 619 636 1205 1333 812 224 1066 822 672 1685 188 114 1121 1205 636 1267 1264 645 672 693 511 634 1447 1080 588 963 838 398 902 153 758 1312 1036 476 444 824 423 1546 485 1114 2031 1399 795 1518 823 1048 1812 795 482 667 296 659 825 1058 258 762 599 405 1098 633 826 734 935 1193 655 746 1333 727 226 329 490 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 204 194 79 163 180 230 311 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 128 109 134 140 59 290 221 69 75 58 227 224 132 113 129 158 159 119 152 193 136 89 79 226 87 129 65 72 191 140 99 84 355 69 151 63 80 60 179 68 94 109 249 66 193 65 149 120 200 226 141 164 62 400 144 126 142 227 189 109 73 168 196 61 172 148 110 235 133 113 63 76 60 79 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 73 93 134 69 83 136 101 147 60 64 55 81 73 62 66 111 70 59 97 61 50 97 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 226 138 374 338 223 150 213 171 200 168 126 192 173 162 386 248 268 280 228 319 132 130 324 230 138 279 282 226 178 248 186 127 271 162 95 259 274 165 253 351 131 250 263 262 164 329 339 180 337 214 127 185 132 175 335 167 193 184 215 98 297 166 144 310 289 155 226 240 138 290 246 132 174 237 196 230 151 269 213 186 119 151 112 245 190 263 252 110 259 273 175 175 157 177 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 876 1247 1262 1762 399 1473 1802 1595 1240 1200 1862 57 83 1582 524 986 1072 153 79 568 1259 707 1602 226 144 232 1564 1683 89 228 274 112 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 103 126 201 190 136 113 184 75 120 94 75 143 128 132 203 103 138 124 107 198 92 109 216 114 132 167 126 100 95 128 84 145 158 81 101 133 153 132 113 195 131 140 136 133 97 174 179 144 187 126 129 101 78 114 170 129 103 104 130 108 149 158 141 186 137 138 196 133 121 128 102 113 220 108 125 126 106 139 113 122 143 117 138 126 124 195 119 92 91 124 214 134 94 103 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 90 65 63 269 125 199 382 96 228 267 131 269 247 99 65 81 105 61 299 269 222 71 207 176 191 56 278 351 229 182 86 152 81 166 86 118 55 136 124 72 259 120 401 102 458 91 167 209 82 99 303 226 191 243 87 279 367 106 226 130 83 105 225 184 340 261 139 327 367 234 141 317 304 216 191 150 266 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 207 55 104 582 419 91 363 473 356 63 131 484 203 298 96 491 247 73 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 3992 4126 7214 9434 5292 6395 5230 4367 6009 4442 4723 6603 4277 4147 9453 2821 4250 3544 4141 9378 3402 5721 5738 4084 3854 5167 3152 3307 6199 4074 6175 4634 4774 5655 7016 5989 5554 3783 3709 6455 3728 3640 3729 6362 7044 8123 9799 7735 6890 3804 7276 3891 5904 5633 6418 5074 3996 6293 3687 4015 6076 6997 5947 6547 3100 5787 8457 7158 4830 4167 5461 4731 7920 4152 4762 6414 4458 3099 3894 3697 3977 4305 4920 5819 3144 6644 3880 4508 4304 3977 7197 5002 5754 5018 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 59 60 56 60 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 82 90 169 192 176 115 92 76 166 137 93 179 61 69 170 107 90 106 91 139 117 121 102 93 78 149 87 74 118 91 153 78 118 120 122 136 99 89 73 145 122 80 98 143 164 166 149 161 119 100 162 66 127 127 190 103 113 112 96 84 125 122 113 131 100 115 165 100 87 66 130 71 148 102 132 141 84 119 68 99 72 69 93 115 77 149 83 120 111 114 117 115 154 103 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 125 249 366 166 199 228 79 73 129 201 89 72 276 366 316 57 316 197 75 71 103 287 229 70 170 89 98 112 181 137 172 80 230 155 124 120 144 173 128 94 216 95 79 63 102 130 233 175 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 1047 970 1926 1720 5301 808 1247 2652 1479 1208 848 1531 908 968 1809 1166 1002 1359 1021 1723 902 1166 1420 1070 739 1568 1130 1036 1611 1240 1558 878 1437 1242 903 1505 1442 1090 1111 1925 835 1071 1230 1637 1570 1647 1570 1361 1836 1134 1313 941 968 1149 1741 952 1214 1393 1153 863 1438 1288 963 1678 1308 2992 5816 1300 1033 1174 1323 907 1356 826 1207 1559 4093 1310 1016 1104 888 913 919 1451 967 1643 1014 782 1284 1329 1285 1150 1565 1076 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 110 89 268 381 105 150 393 266 151 92 187 144 195 310 369 188 361 188 219 164 73 116 424 79 55 62 178 106 59 60 307 64 88 354 64 134 68 86 103 193 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 143 285 733 382 1059 163 364 239 218 194 153 524 236 177 563 107 84 219 69 377 317 241 97 225 294 162 258 163 514 129 801 343 409 242 310 431 475 93 91 375 158 99 404 392 169 585 405 473 166 355 528 260 397 464 292 289 228 113 151 291 322 278 213 135 279 351 1132 476 402 416 338 399 801 204 225 341 621 265 259 531 87 159 185 497 87 393 121 125 557 114 183 383 190 324 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 75 64 55 78 95 76 76 102 59 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 252 474 896 62 241 103 136 309 192 87 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 151 59 930 1449 1850 1040 630 1690 2347 1264 901 1554 1453 91 260 1965 687 1884 1249 242 135 708 1500 89 73 792 2027 70 380 272 345 1336 1039 147 89 543 367 124 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 112 104 213 148 2064 121 1153 89 116 143 66 78 70 108 125 145 89 119 140 54 160 127 110 73 147 129 94 77 116 120 52 85 143 58 81 80 62 112 115 84 74 89 82 83 66 879 1420 99 85 131 90 62 66 1044 114 121 84 158 62 67 160 87 199 61 85 105 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 389 179 527 714 438 116 388 173 289 168 267 820 569 301 555 115 330 217 305 702 589 167 357 503 386 224 171 186 81 241 237 482 535 562 178 565 700 125 402 579 449 296 663 753 294 609 250 195 413 228 350 585 408 297 483 376 324 194 228 655 231 484 471 111 587 561 468 236 95 333 278 319 813 380 273 135 310 505 221 738 285 152 491 467 284 195 211 249 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 73 56 73 103 109 54 79 51 90 81 67 60 147 80 108 100 82 130 158 86 97 96 100 58 64 69 74 73 105 66 103 80 96 76 92 73 92 60 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 146 152 128 95 247 142 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 12533 24666 19909 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 635 385 505 544 439 62 145 182 116 159 185 137 100 100 188 397 103 242 394 87 333 146 134 132 133 60 152 192 169 121 259 454 277 226 124 138 71 133 169 198 71 159 132 84 79 134 73 222 99 203 130 102 325 154 154 157 486 160 148 275 180 60 368 182 221 438 116 234 97 137 818 962 179 51 66 288 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 225 90 79 53 59 72 111 244 111 141 56 64 101 77 73 106 57 73 120 67 111 81 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 93 102 70 67 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 80 85 58 69 89 63 50 61 56 77 69 91 64 60 96 53 100 94 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 150 74 55 55 66 57 63 178 117 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 80 265 78 225 77 65 115 54 71 145 186 140 81 68 102 95 80 53 123 88 103 62 55 152 107 65 104 153 62 69 101 87 143 336 187 108 67 92 144 180 118 154 59 191 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 344 300 193 427 169 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 50 57 74 103 77 123 58 89 64 69 87 102 110 61 64 58 70 65 95 106 73 60 78 59 116 89 84 104 68 52 91 54 66 70 64 103 62 67 75 74 78 56 105 79 74 58 76 101 116 69 114 75 67 78 118 72 57 85 84 97 88 59 97 109 87 101 72 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 100 72 81 74 69 116 144 139 55 60 55 96 64 68 71 60 113 95 107 54 96 78 86 61 62 65 70 171 64 124 93 197 84 161 136 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 226 167 244 227 126 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 201 234 220 297 259 364 289 245 410 240 284 396 257 265 278 205 178 180 203 325 255 339 271 146 220 270 182 186 365 251 414 265 196 347 362 215 165 310 188 184 220 243 210 288 506 190 314 336 281 216 315 147 280 205 277 269 233 366 210 275 241 320 267 205 128 259 258 179 298 159 261 285 291 292 244 324 203 168 149 240 294 238 302 232 289 214 211 285 219 242 297 280 393 294 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 67 265 112 87 71 71 108 102 59 60 61 61 82 57 73 60 85 200 56 54 56 108 56 61 95 66 68 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 63 79 82 126 71 107 69 104 81 95 130 67 78 106 62 54 93 64 113 58 79 75 135 62 135 115 69 95 95 72 63 54 83 86 112 139 70 74 149 84 57 114 63 108 89 81 90 92 88 91 88 70 92 97 55 77 107 87 74 125 106 73 83 115 64 61 111 58 69 121 77 104 106 71 78 101 111 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 97 85 85 100 118 96 69 134 110 111 118 84 90 92 66 55 76 99 104 53 72 84 83 92 109 169 119 79 123 101 76 70 95 85 72 72 56 92 148 86 96 132 85 111 129 105 66 77 77 114 66 140 100 100 78 100 66 106 60 72 88 118 86 85 89 85 113 90 76 105 118 58 69 131 69 74 121 101 115 105 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 1002 114 68 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 458 253 548 408 227 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 159 212 172 187 372 266 226 254 337 228 251 330 204 205 179 141 88 123 183 167 215 283 150 160 218 144 146 123 343 151 426 327 150 293 301 134 75 267 119 159 213 146 206 226 388 143 153 307 164 173 286 120 280 221 189 206 160 296 139 273 113 219 175 125 90 273 348 98 245 108 134 280 259 238 199 228 212 106 92 264 218 180 258 173 199 121 147 241 185 139 237 236 288 251 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 8124 2398 9978 9700 107 668 104 697 2388 1722 155 330 485 272 151 313 3957 2128 1238 863 2268 279 163 3751 195 845 537 216 986 2052 179 687 2907 792 351 189 206 560 1678 105 1700 142 253 286 4485 1759 271 755 438 194 1792 147 3034 215 491 92 127 701 414 630 2559 67 148 475 689 70 1531 611 1960 2136 1473 903 251 1171 3805 6673 232 86 148 177 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 1903 379 3957 2914 621 1178 394 1285 1060 482 885 5264 2590 661 3567 1686 4848 380 451 1875 1873 97 1517 2014 2971 735 2054 1414 674 3561 2264 683 1281 1782 571 1569 4308 66 2885 3568 1915 460 1782 1698 959 4727 3362 625 939 1150 1827 1847 1500 1104 981 624 1572 362 2749 2840 441 646 2122 1060 1157 1972 957 76 277 1317 1244 377 2627 1400 888 272 449 1789 1073 1885 1314 93 2769 2412 131 754 560 406 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 281 227 208 328 150 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 6033 4966 11372 14444 7711 7133 4315 6409 8808 6959 4965 7816 3014 3086 13849 6646 4467 7568 5125 13358 5384 6823 9175 6037 4421 7817 5877 6299 9270 6696 8218 5159 8120 7987 7478 8632 7689 6346 5918 9821 4625 6519 7114 10451 9273 10380 11897 11314 10413 5757 9589 4369 7067 8318 8984 4067 6606 8076 5529 5285 9224 9286 3977 8844 6687 7960 11534 9159 5163 5667 7940 5790 9433 4717 7059 8076 5346 6665 5425 6655 5230 2968 5923 8917 5772 8840 5514 5206 7819 6594 7642 6289 8513 6986 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 95 88 75 87 65 86 90 56 80 60 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 562 951 812 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 249 238 295 158 7360 289 4716 375 419 264 216 387 177 100 222 114 180 116 199 204 295 58 163 155 223 428 299 252 273 210 428 146 92 265 281 186 255 62 191 191 177 190 195 131 226 250 327 343 119 298 333 170 190 184 121 159 107 104 184 138 2721 5117 247 345 191 187 176 98 165 211 253 2568 263 231 355 124 155 205 217 218 87 99 169 164 118 256 223 140 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 211 176 476 502 463 685 621 315 421 724 368 153 485 193 419 182 279 648 371 104 129 275 316 1005 227 823 443 314 812 383 236 547 215 434 641 79 299 428 476 371 280 455 453 662 180 628 202 532 370 596 311 383 255 336 192 234 319 391 517 369 224 470 396 149 228 345 391 514 436 564 143 378 511 267 732 154 104 368 239 265 396 215 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 84 71 137 194 599 65 482 104 184 122 121 378 184 259 62 83 64 126 225 166 94 183 135 185 66 91 97 163 106 183 246 279 167 215 146 119 174 156 150 245 58 135 131 120 126 177 144 100 110 126 73 80 122 430 413 602 64 71 158 223 146 67 129 119 284 137 133 177 125 86 159 134 206 187 63 82 131 61 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 54 88 59 134 347 144 290 218 261 157 243 138 104 97 86 146 79 298 136 133 89 107 158 227 107 105 87 153 334 223 65 146 98 178 130 119 128 108 235 138 210 131 92 146 141 83 144 169 157 65 147 137 107 239 145 211 361 277 111 100 196 141 199 104 198 154 332 96 125 85 142 81 143 116 128 100 230 260 50 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 81 51 102 70 118 74 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 434 93 257 527 1112 1333 85 540 2623 492 930 1970 490 1307 120 141 221 159 602 187 218 1190 134 590 1558 774 669 1615 115 1164 107 85 113 336 689 1269 1392 352 151 1747 181 905 2017 778 74 1519 113 137 87 181 723 1301 123 109 83 741 432 94 752 1700 90 142 1330 492 161 209 206 108 69 73 95 123 82 201 193 722 386 183 749 726 904 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 773 868 1044 1586 4132 467 2045 655 704 606 1208 745 188 569 85 139 788 390 322 213 476 182 195 959 94 745 518 87 722 528 241 572 257 380 326 223 845 417 112 1872 567 167 654 774 300 324 646 1511 360 106 960 327 1818 3790 299 276 386 402 894 942 854 2379 215 244 528 978 330 284 360 322 412 132 909 227 105 1263 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 78 131 190 64 105 206 112 86 202 121 121 74 68 71 300 64 234 178 67 127 191 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 64 293 389 214 268 533 63 240 552 681 354 404 394 71 52 380 524 445 228 60 336 327 81 263 331 134 106 134 438 292 64 82 202 302 121 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 130 434 1213 269 770 231 201 804 259 82 235 529 272 93 94 55 60 756 1107 667 126 858 100 76 288 174 67 109 151 1206 237 721 73 102 555 287 187 163 472 788 101 3860 513 271 881 773 65 465 248 281 636 194 83 260 889 138 91 263 61 92 60 264 475 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 81 212 93 755 106 945 557 1166 1074 849 111 678 98 250 409 78 188 238 141 370 901 131 1026 1286 254 1288 464 90 103 261 120 121 122 400 549 150 75 113 967 647 225 1311 69 1164 372 70 126 840 97 159 130 222 112 227 72 207 1237 131 180 267 113 797 448 87 476 155 1137 138 88 292 292 95 54 171 69 112 815 914 190 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 113 197 103 53 92 77 77 61 95 92 76 376 91 52 182 80 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 78 82 71 5602 114 7391 5556 8730 519 409 6475 1454 3124 69 61 382 78 187 2902 59 1368 8663 4318 1853 8151 656 236 380 3419 3744 733 267 719 7679 6480 2264 87 623 282 335 5702 669 99 71 2057 476 220 3243 1003 72 813 5764 169 594 112 115 155 584 68 144 399 5462 8881 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 1310 200 322 169 168 263 197 75 104 97 107 89 274 94 92 103 230 58 150 194 51 212 902 78 63 137 95 113 62 183 113 287 86 94 352 341 80 260 785 92 283 833 91 144 138 540 552 93 67 407 170 82 542 67 809 180 94 268 313 109 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 1685 2441 1038 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 2810 57 3743 803 1608 3565 246 87 364 123 258 208 60 72 85 65 1879 119 3572 4156 205 3171 109 98 91 135 156 137 102 210 231 1592 76 264 2737 1822 364 154 1092 184 2632 136 77 3749 391 419 219 193 1418 94 198 375 88 247 1061 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 63 124 89 64 68 118 55 73 69 64 130 78 82 129 89 50 67 60 100 86 67 87 83 63 97 72 60 84 55 84 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 65 67 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 80 84 58 1112 177 1023 69 116 114 90 57 57 62 84 88 150 115 108 208 66 86 88 115 246 252 94 89 61 88 102 121 73 292 87 62 150 107 145 63 89 66 63 78 67 99 119 107 110 149 66 861 1262 276 242 76 157 236 166 151 126 718 85 68 173 77 201 67 70 106 119 357 65 328 123 120 84 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 78 69 130 53 61 112 125 103 68 108 73 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 563 463 735 919 182 692 132 113 676 636 621 545 82 1109 399 176 805 177 446 395 702 682 503 494 263 434 385 1093 182 1038 665 310 955 651 298 407 211 536 726 489 420 419 767 908 220 364 968 952 261 787 368 692 414 408 86 641 703 336 559 174 627 263 588 132 179 555 497 364 578 523 803 679 743 688 80 492 481 501 479 85 639 580 492 637 352 656 674 395 632 698 990 529 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 180 146 155 237 96 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 55 61 67 56 88 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 5610 2612 90 107 89 212 63 54 73 164 61 120 72 71 65 64 75 107 151 167 52 202 61 102 1551 4224 90 104 134 60 55 2007 74 259 60 74 85 72 84 134 176 96 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 57 72 58 63 75 64 72 55 71 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 63 1074 2076 1358 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 74 127 106 63 93 176 136 54 131 108 58 68 106 103 100 84 117 78 66 138 132 191 125 80 86 111 143 58 56 76 66 134 190 81 84 60 52 132 235 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 85 249 137 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 132 149 123 359 97 297 281 317 238 550 180 77 119 77 104 259 135 146 97 134 66 60 94 346 167 144 85 360 174 118 270 118 157 110 157 111 188 215 159 222 93 327 158 64 341 102 199 176 200 140 280 149 96 270 69 101 227 334 70 124 222 150 259 290 155 207 144 179 165 549 227 104 144 184 106 96 169 116 67 237 242 482 266 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 324 198 477 513 212 175 223 156 404 549 338 243 451 204 284 214 158 140 166 371 177 285 373 220 203 213 145 281 242 161 289 383 222 335 481 443 290 447 233 271 426 214 236 518 282 211 205 180 230 377 243 212 311 168 204 224 295 389 169 274 498 362 137 595 159 226 127 261 231 425 197 87 188 295 142 235 342 567 385 293 711 227 285 210 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 81 212 131 56 75 62 257 193 100 67 61 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 1930 911 67 120 75 57 68 65 81 57 1254 1596 76 69 918 94 57 60 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 142 132 251 139 295 145 68 107 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 88 4879 3023 74 72 65 54 2879 4479 2872 57 85 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 384 102 53 506 297 67 294 379 76 143 59 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 7823 7142 14377 17447 18383 11721 8880 15007 14832 10241 8542 15486 6188 6096 18633 9121 7333 10983 7378 16725 8459 10583 12487 8040 7184 11360 8110 8482 15842 9467 15864 9721 10874 13180 10794 12577 10909 9823 8828 13699 8635 8716 10091 14427 14804 14889 15848 19129 14684 7635 13736 6177 10113 11645 13615 8305 9735 13829 8939 7359 12661 14137 8211 12553 9558 16788 26575 11132 8834 8967 11432 8150 15826 9432 11856 11813 11934 9321 7909 11296 8920 6101 8867 12604 9610 11994 7812 9361 10184 9845 13222 11094 16472 10079 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 2897 1272 6434 4927 385 1111 182 944 3868 1380 1076 12240 6125 1899 8975 1983 3973 864 9413 9393 7154 698 2922 6980 5887 3180 2019 2037 828 3798 2634 9136 3395 8432 1014 8717 10301 133 6799 8204 2715 7555 4681 11239 855 11121 3966 2961 3556 3888 2181 9042 2739 691 3771 9758 2806 1153 3002 7360 542 8810 938 4236 8734 12626 382 531 3707 1447 228 11080 7156 3752 1063 8112 9933 2169 9641 1369 385 6343 4543 836 739 563 849 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 3821 13597 7090 7826 206 8885 312 8009 10024 9313 7754 9456 6197 216 5987 3182 6360 12804 12714 11627 8919 12020 2773 5009 3436 8104 2768 7898 8147 5665 7805 11025 497 4966 13014 3933 6482 11898 5941 5750 8003 13328 620 9589 7943 9850 4842 8202 354 11491 9831 4866 9315 7982 419 14499 2285 11866 4428 4828 106 198 10033 9109 408 3984 13000 13220 9293 9055 8059 162 12479 3908 9752 13127 13555 5315 12786 11794 1700 14236 4519 3807 14347 8654 7782 9243 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 12592 11786 10806 11494 11647 8761 13447 9683 11066 12385 11774 12338 11374 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 232 246 7092 7405 80 110 6999 8732 5414 7639 4933 68 5767 84 6682 134 283 4144 136 137 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 56 56 91 107 75 66 130 122 149 130 113 71 68 71 150 84 91 67 123 81 66 65 125 154 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 1476 8297 3926 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 413 293 434 474 8324 189 2719 727 685 802 473 673 331 103 368 100 343 160 510 498 489 440 222 215 215 1702 125 413 282 92 935 1307 259 229 123 164 469 231 277 202 662 720 224 451 603 521 208 748 290 1135 317 238 595 713 293 464 119 487 68 216 864 5202 582 86 229 348 502 752 616 425 440 2394 701 335 397 360 304 378 243 619 82 470 369 121 400 930 1221 395 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 84 176 755 254 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 458 265 1003 733 1339 319 1474 2170 10648 7241 4105 6543 699 115 2856 290 544 340 214 180 73 534 381 1774 10990 186 688 323 369 1884 333 302 502 118 477 933 80 1961 2405 865 95 333 275 6652 4337 442 3202 235 9417 589 441 912 7560 337 99 283 297 306 765 1243 1066 148 186 211 611 187 179 2330 972 512 858 300 321 8467 180 500 459 319 336 186 780 511 164 5000 5978 344 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 78 104 77 145 484 498 160 220 269 237 128 209 88 137 125 420 270 192 62 138 60 309 98 650 515 104 579 380 79 67 97 236 70 140 85 244 495 111 442 276 116 218 161 126 94 239 383 321 55 141 101 101 211 285 123 286 258 306 388 146 103 144 92 351 129 186 236 61 112 104 275 464 146 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 115 203 624 170 2022 202 1592 1885 10893 7322 4583 5639 250 94 2246 119 303 301 55 401 1423 10650 94 600 260 175 1520 219 216 267 141 153 373 52 1598 1934 575 197 7049 3429 176 3161 140 9344 536 157 568 6988 293 92 263 142 384 1347 2365 163 167 316 123 130 2158 891 409 1033 56 195 9067 129 251 378 138 157 377 221 158 4822 5697 265 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 95 55 133 7435 6296 116 73 85 130 72 61 72 98 79 77 200 100 56 147 201 83 99 97 81 104 158 187 87 105 79 63 5180 8823 115 71 187 97 3689 142 86 73 65 56 109 107 52 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 60 1376 1995 924 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 180 189 377 242 2424 360 1537 1101 6050 4411 1251 3611 156 54 1397 84 107 176 80 58 170 154 135 630 6244 572 318 77 925 245 222 96 100 115 243 111 912 731 504 82 133 3014 1802 116 1405 225 5382 193 79 568 3554 259 69 169 431 1810 2636 364 253 205 106 335 1184 329 446 1037 99 3635 130 123 265 57 110 339 308 169 293 2732 3030 234 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 108 145 262 367 489 185 133 3221 3072 257 2032 96 195 80 98 109 85 78 156 1281 555 68 611 420 126 539 103 99 115 112 335 1371 1594 445 110 94 3263 2510 151 977 172 373 93 285 2970 102 109 250 127 266 147 303 110 70 1491 526 407 209 90 174 66 148 245 139 83 143 130 2246 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 327 253 87 287 392 180 150 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 99 138 100 172 86 528 114 61 175 115 62 300 93 170 104 92 79 67 152 56 58 62 641 59 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 10406 10739 21892 25452 22277 16676 10968 18657 22103 17445 13682 24153 7598 7058 30422 13891 9096 17616 9770 25625 12972 16104 18579 12179 10160 17363 12008 13776 23815 13086 21902 13676 15232 19826 17262 18481 16129 15415 12695 20920 12322 13005 17071 24424 23313 21263 24077 30287 24732 11044 23246 8289 17263 18404 20735 10328 15877 22562 12932 12002 17510 22012 10545 17726 14060 20816 29722 18456 12527 12924 16597 13213 25449 14403 19028 18428 13940 14433 10891 18381 12837 7021 13881 18853 14736 18705 11447 13567 15136 14268 19625 18400 26749 15797 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 541 767 155 337 288 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 205 222 395 334 306 362 533 452 406 439 228 371 74 88 195 387 417 274 93 162 308 134 848 467 301 87 431 374 137 96 216 584 127 187 173 729 401 201 609 405 107 577 450 279 171 626 515 315 138 225 67 363 295 177 58 172 404 145 390 677 753 289 184 361 221 299 197 439 392 142 223 292 232 106 396 602 290 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 701 559 293 534 291 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 56 118 62 470 66 65 101 102 152 56 97 64 110 453 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 65 81 70 338 81 164 65 80 300 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 53 178 67 83 70 87 122 90 79 55 126 92 94 83 54 71 64 107 65 77 72 113 69 72 100 100 75 109 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 230 203 198 313 130 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 526 1390 1187 833 532 3455 528 4894 5499 3938 3344 962 1345 65 705 504 832 1783 3471 618 525 785 502 479 322 8319 438 5105 3404 929 5319 4099 243 525 1822 415 1220 688 681 559 2703 3001 232 497 3868 1103 824 4368 117 4460 2400 389 3288 3155 130 1912 206 2158 491 1193 256 651 795 2552 124 485 3122 1754 1603 2861 2370 239 931 426 4636 1789 1606 495 2224 661 218 961 598 463 1645 2624 3795 2445 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 193 239 113 254 166 119 143 423 64 72 192 60 138 222 316 109 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 120 104 297 174 1249 557 512 103 76 58 491 103 229 71 120 165 107 191 103 56 204 154 107 110 91 836 506 178 111 102 72 80 229 61 133 74 122 96 104 90 241 592 92 71 181 278 170 102 83 54 153 148 102 186 157 99 576 200 620 81 274 79 80 224 147 387 261 164 98 208 170 109 194 160 144 169 173 64 94 147 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 86 72 75 55 83 66 90 109 69 67 98 64 51 62 72 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 64 102 78 135 92 155 88 178 145 122 122 69 132 161 104 291 109 55 125 127 71 109 72 111 96 104 94 169 142 66 71 83 105 104 61 83 129 115 81 100 80 138 104 67 106 67 105 68 93 73 78 138 50 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 1024 2466 966 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 80 100 101 95 207 77 134 169 94 124 81 109 114 54 234 116 78 114 78 144 60 66 238 72 72 109 87 105 89 60 52 74 152 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 434 460 422 636 2149 439 1507 553 429 349 291 387 202 328 172 207 326 1143 687 515 156 194 431 85 878 128 654 351 175 749 1100 137 127 189 678 174 169 102 541 1531 322 424 272 240 420 88 379 205 168 508 347 641 84 471 175 401 1546 2370 400 147 243 844 188 476 540 573 1042 348 217 214 427 729 184 311 748 174 477 502 262 221 376 653 442 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 50 117 70 200 95 61 84 55 161 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 971 1830 837 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 422 196 621 491 200 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 83 174 141 54 62 55 60 80 77 80 64 64 78 70 67 68 56 107 412 57 60 59 63 68 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 10950 16396 22994 22341 10892 3680 10206 5590 6260 4066 5750 3852 3049 337 2596 897 2328 19785 4675 3441 2094 1119 8029 3421 1741 8883 987 6900 3048 1876 6052 3945 805 2207 21141 1911 5102 1116 1688 2577 5257 4510 1015 2873 5717 3651 1503 4716 405 5552 4024 2318 3882 4563 639 2556 1904 23352 1329 3231 3719 12866 2491 2762 545 2120 3136 3415 2677 5059 3594 10435 3070 1667 5146 22962 2390 2470 3203 3009 10826 1323 16815 2596 4495 4184 6313 22699 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 57 62 89 718 379 180 153 153 120 115 63 66 62 61 232 62 203 63 86 102 58 59 127 135 141 126 83 128 93 83 765 65 72 109 71 303 112 67 72 76 68 72 68 152 227 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 66 61 60 79 78 55 73 66 96 53 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 116 62 157 57 175 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 81 118 73 223 346 547 434 350 198 78 167 105 64 479 380 243 109 91 838 355 225 93 359 442 361 280 87 88 148 219 530 340 346 185 59 579 466 123 384 205 326 327 59 68 112 60 79 304 229 302 420 197 202 198 402 312 533 348 364 153 397 72 276 362 128 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 2178 1710 4308 6733 131 3471 6075 25463 21113 7356 3031 2039 2442 515 1705 3444 22473 17100 11819 1877 3122 1262 30621 633 6832 3605 1022 5900 20639 15534 3001 13491 855 1275 1917 9738 25178 16516 6418 2895 928 26824 20138 3177 16308 9116 5700 16233 1421 4224 1005 4352 84 13566 3067 12429 20362 3217 5462 6453 20649 12494 23401 2746 15988 16433 6719 17150 1953 4710 450 4255 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 85 72 76 378 163 171 66 77 73 112 59 102 94 70 105 67 320 157 72 247 61 67 88 169 53 60 59 64 196 337 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 103 239 78 374 60 93 57 51 79 104 64 389 372 78 338 90 67 120 62 72 74 86 93 61 335 198 77 60 55 89 165 211 68 77 99 68 54 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 90 71 70 84 122 80 75 92 84 77 78 72 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 8685 7993 23077 26261 18379 12979 10826 15037 19626 15744 11644 23603 5528 5187 26778 11961 6254 15037 8112 24107 12964 16408 19554 11428 7116 19969 10414 11944 25142 13266 21734 10913 14294 17319 15798 15420 15601 15421 12128 19989 9956 10480 15028 22456 27517 18692 24737 25608 22495 10756 19696 6035 13658 15286 22926 8483 15373 18617 10819 11570 18719 21207 8775 17223 13133 14728 25870 17428 10498 9418 17215 12103 20267 10951 18682 17148 10609 14377 11042 15740 10964 5405 12878 18827 12955 18041 10723 10446 15041 13502 15815 14427 25070 14247 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 58 100 85 52 125 71 52 129 106 87 99 65 61 52 144 65 83 65 125 64 82 67 72 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 102 71 58 64 61 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 177 113 251 390 151 63 229 334 262 271 219 190 225 143 218 619 485 272 88 120 117 526 81 271 134 172 256 797 67 182 173 186 186 94 125 325 519 85 392 285 187 99 388 294 158 213 267 220 570 93 227 93 127 92 355 154 66 205 683 70 178 363 188 461 155 348 160 538 233 133 535 95 237 57 207 223 220 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 62 120 86 64 76 83 103 115 82 182 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 191 16896 134 21980 19752 16213 23233 17656 5315 15541 2482 9395 13815 9304 6150 2225 7760 24272 2919 20995 18557 5206 22379 12769 9421 8587 5729 7448 12265 10717 15136 8344 21568 17147 4900 22520 14906 8627 10501 7689 21543 9071 1807 5210 4603 107 253 7370 15197 7599 10975 19545 12953 10485 89 11661 7830 18510 9631 10831 3768 8792 2865 22672 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 196 312 227 193 2261 836 66 776 93 131 74 58 362 357 351 232 62 307 112 74 75 364 539 76 157 90 1937 893 61 233 154 56 106 85 1590 111 64 54 163 82 110 935 102 95 70 82 203 89 86 88 1383 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 469 337 168 465 248 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 639 534 389 731 285 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 359 249 92 72 71 65 71 72 109 94 86 85 58 85 234 365 58 61 129 66 55 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 59 160 144 95 147 150 111 403 195 129 77 119 96 130 231 178 132 92 91 60 118 244 214 97 53 196 183 133 110 68 91 195 113 100 209 203 205 159 222 258 199 167 75 80 190 95 136 254 86 148 84 62 171 85 87 132 74 205 101 271 302 146 239 67 175 63 104 133 126 169 72 140 128 80 110 234 354 134 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 535 350 162 779 288 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 810 845 423 1345 543 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 236 60 92 124 72 56 114 50 70 81 139 151 175 86 85 83 89 55 73 68 93 58 67 78 68 63 88 227 108 60 64 78 76 76 60 83 143 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 101 102 113 158 90 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 108 125 89 178 61 62 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 77 151 98 105 90 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 67 55 61 79 79 96 56 63 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 90 180 56 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 164 99 97 86 61 134 81 57 111 72 63 111 133 61 122 72 113 59 70 139 128 108 78 148 79 101 69 126 68 74 99 81 86 61 61 93 60 67 68 90 123 94 83 76 85 113 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 7050 13458 19748 17084 2407 21375 1579 21049 24782 23451 22656 19800 10887 2095 15501 3757 14325 20099 20694 14540 8106 14272 10883 5985 8449 17206 4561 17894 22864 8344 19311 16036 6220 10124 20011 7915 16574 14897 7739 13661 20993 14988 8213 9465 22981 18997 7415 22020 3662 24163 19516 14034 19145 22846 5047 21597 6676 22745 6300 10306 1564 3386 11861 19460 4521 12091 16214 21244 18358 23574 20503 1145 14772 7737 23086 16906 17985 12905 16334 12944 5948 19676 14908 8434 23374 20620 22783 19402 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 59 188 78 93 55 54 396 192 77 64 417 75 64 250 231 82 336 82 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 74 89 58 160 90 69 172 124 57 104 141 110 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 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 634 437 312 1394 533 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 64 1862 72 1191 163 211 170 63 89 118 83 62 70 278 163 93 169 98 56 89 71 94 110 77 61 188 156 74 61 94 82 1191 3144 75 58 112 102 93 111 985 199 71 106 68 88 75 71 86 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 165 69 87 84 159 163 65 55 56 62 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 93 322 124 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 270 120 327 130 87 110 74 255 175 76 157 136 83 91 218 274 135 297 63 200 64 87 62 124 249 134 183 146 277 153 137 128 216 165 109 249 74 62 170 132 126 99 65 98 304 123 78 193 64 237 61 67 158 87 59 104 100 83 97 92 72 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 3415 2009 11444 10268 10069 3516 6806 5272 9425 5055 5531 12211 3491 3144 10921 5137 2584 6896 3299 10725 5951 6562 8929 3106 2757 10354 4149 3730 12396 6036 11341 5303 5756 9477 5671 7813 5980 7299 4578 11163 5789 3997 7630 10044 13049 9321 9319 10996 11161 5153 6653 2896 4833 6285 10829 4439 5435 7996 5840 5581 8050 8499 4148 6120 4500 5559 12148 7268 3767 4437 5882 5100 11398 4650 9092 7916 4646 6738 4561 6805 4520 2690 6262 7627 4971 7951 3140 6014 6313 6402 7327 5369 12020 6812 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 883 890 3708 1239 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 52 154 674 221 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 60 60 59 60 55 65 67 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 53 99 110 108 58 80 65 78 74 53 76 83 68 51 60 60 98 58 98 52 100 74 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 1489 491 8294 3488 6686 656 4956 1148 5011 1195 2194 8169 2321 1768 4496 2346 925 3947 1392 3463 4195 2688 5201 642 743 7020 2431 952 8258 3017 7963 2981 2153 5385 1208 3169 2482 3651 2315 7273 3294 1122 5032 3215 7853 4411 3196 3480 6788 3371 1784 1515 1165 2046 7054 1742 1676 4341 3469 3357 2911 2352 1522 1737 1363 1158 5935 2408 907 1328 1730 1579 4871 2632 6368 4870 2332 4380 2528 2439 2104 1891 3650 2697 1910 5536 676 3144 2605 2681 2242 1842 7624 4010 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 89 85 642 162 86 375 106 132 150 92 154 88 192 201 88 324 316 108 271 1144 90 115 138 343 121 65 176 170 116 225 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 846 204 10182 1574 8950 311 5845 461 3542 532 1182 9042 1910 1265 2060 1318 464 3287 757 1428 3514 1104 3822 279 302 4624 1836 403 7976 1492 9991 2514 945 3268 575 1464 1210 1555 1129 5412 2123 590 4378 1403 4348 2193 1424 1192 3561 2799 875 1109 553 1017 5178 1026 654 2798 1925 2280 1284 874 782 784 528 477 4330 1133 342 669 753 704 2470 2023 4781 4510 1681 2989 1897 1151 1024 1533 2231 1450 954 5961 296 2043 1381 1006 1012 770 4431 3246 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 77 69 76 66 65 61 70 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 1895 2166 2483 2731 1700 2332 2032 1061 2321 1944 1734 2777 1596 1855 3044 1779 1859 1983 1907 2826 2010 2345 2335 1776 1979 2406 1702 1718 2729 1945 2307 1933 1996 2376 2401 2166 1984 2215 1822 2415 2002 1925 2134 2602 3134 2013 2646 3027 2532 1788 2567 1718 2234 2079 2350 2096 2087 2446 1723 2063 2266 2398 1960 2184 1627 1511 1655 2025 2283 1584 2078 2347 2327 1941 2031 2423 1365 1837 1752 2350 1774 1716 2241 2023 1964 2556 1427 1804 2030 1951 2719 2148 2633 2112 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 270 320 415 470 156 357 334 123 401 355 211 460 275 268 486 248 269 319 254 470 309 373 329 280 261 397 307 236 480 290 449 259 334 374 342 345 332 303 276 341 279 229 282 433 454 388 438 425 379 259 402 237 301 320 368 351 352 389 291 305 397 457 306 419 295 106 351 305 245 316 312 386 312 352 383 258 221 325 279 257 310 309 271 391 258 292 278 288 457 282 438 301 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 143 203 470 329 322 195 281 193 189 238 131 311 325 140 369 325 179 493 196 301 216 220 234 165 159 256 258 289 300 289 216 260 212 281 241 208 279 348 300 310 184 210 312 360 387 300 293 291 271 159 282 111 128 271 301 268 234 219 283 74 282 225 298 280 290 191 489 274 199 287 318 198 355 295 475 306 69 242 227 268 319 134 290 306 250 295 226 261 322 250 351 281 256 298 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 223 273 440 433 256 186 304 132 358 393 384 354 76 193 489 291 303 416 270 409 156 476 397 287 221 295 201 190 404 286 392 199 405 368 188 515 438 231 230 381 223 321 292 344 384 545 399 479 370 228 287 204 190 237 388 452 493 395 252 249 535 447 87 406 568 245 399 212 261 99 396 284 490 208 363 379 151 243 324 254 207 300 497 222 365 174 105 217 295 342 370 411 209 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 159 346 86 105 128 67 144 55 298 122 221 153 206 141 78 152 143 140 100 56 166 137 60 138 58 179 134 393 303 198 96 102 59 144 102 80 175 65 269 207 193 59 306 101 78 71 314 153 155 66 62 88 326 69 75 242 116 148 59 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 262 537 128 157 110 99 204 55 75 215 71 169 69 378 201 279 76 55 189 64 279 77 220 167 70 161 257 187 223 254 101 672 494 297 163 69 99 223 66 119 191 86 68 370 276 52 290 93 59 307 150 52 84 89 522 50 82 206 111 57 63 59 100 80 124 471 90 107 349 123 212 89 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 1777 52 210 1078 54 1570 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 136 183 133 138 90 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 34952 68763 51018 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 238 272 104 67 61 52 83 57 75 225 59 77 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 88 125 59 360 187 369 262 295 224 160 185 64 103 104 69 89 86 86 74 93 250 308 149 94 214 197 92 120 96 73 78 162 75 165 153 173 77 116 235 56 297 153 91 175 184 98 66 58 104 264 238 102 190 102 98 144 93 127 184 127 76 284 60 144 131 90 104 67 149 129 107 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 123 140 237 192 2518 237 107 1283 529 465 266 268 90 546 186 270 86 291 55 192 321 151 57 173 227 167 519 135 470 186 239 304 192 78 215 148 236 255 171 251 272 267 182 204 370 279 161 364 105 360 321 274 81 295 320 77 197 140 131 72 156 221 1331 3488 268 238 207 183 138 144 136 258 359 1533 170 169 317 51 154 227 176 197 142 59 167 207 109 168 254 166 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 433 365 1051 907 984 534 1202 624 402 358 233 533 1195 1093 663 646 1305 659 941 980 572 558 925 542 505 1081 1216 732 194 1031 746 654 1484 185 77 1004 1053 622 1168 1105 535 591 626 473 568 1268 1019 547 885 786 386 723 115 725 1216 931 408 410 781 372 1374 436 997 1810 1279 707 1384 757 885 1476 680 443 594 282 608 706 928 242 615 485 378 935 552 722 631 853 1069 482 683 1280 691 203 279 452 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 81 257 112 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 163 113 452 265 531 80 349 226 97 177 294 268 202 168 135 165 200 410 163 185 170 121 213 511 148 297 139 267 151 75 513 101 55 242 390 371 118 195 391 54 206 96 145 338 327 219 261 204 94 116 132 422 292 168 67 259 314 136 223 534 185 259 93 176 149 443 99 145 166 193 72 227 213 93 201 195 226 67 183 118 92 173 291 185 170 258 131 149 80 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 79 53 123 77 78 67 140 76 123 70 68 88 61 85 63 52 92 73 87 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 124 88 197 196 154 60 106 104 99 93 99 95 85 177 133 139 138 136 173 86 179 142 69 177 138 127 108 142 91 69 155 89 145 151 78 156 191 87 122 136 138 83 178 181 118 205 107 68 133 69 88 207 83 108 87 103 176 83 59 166 167 105 99 130 98 145 123 75 92 65 101 139 76 163 148 97 89 53 148 112 124 130 58 138 148 75 62 77 100 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 501 656 720 942 268 829 988 855 628 677 1030 73 909 324 571 583 96 72 395 715 439 842 135 105 163 848 884 67 138 195 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 65 54 50 53 69 68 66 62 55 56 56 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 202 374 742 917 463 518 470 318 587 379 381 519 359 393 814 347 247 289 247 858 291 491 510 260 342 446 246 287 598 278 505 382 371 481 553 487 436 244 127 766 360 239 131 416 628 566 830 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67 52 81 61 73 773 138 56 193 68 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 85 251 105 119 107 456 73 307 804 356 391 485 177 195 144 114 77 136 185 448 186 106 127 172 166 557 155 850 559 124 724 346 69 272 143 122 94 91 238 588 87 544 173 459 62 152 138 71 268 384 218 290 62 354 218 83 94 330 145 466 135 296 254 152 297 347 164 114 276 203 198 392 139 152 136 121 121 269 340 571 374 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 5179 4566 9025 8629 24702 4263 5917 13027 7095 5738 4191 7160 4329 4436 8668 5608 4803 6512 4914 8310 4476 5556 6804 5081 3999 7312 5428 5139 7540 5807 7564 4504 6739 5920 4185 7223 6917 5082 5191 8864 3996 5235 5892 8018 7482 7829 7635 6872 8508 5372 6748 4720 4848 5784 8360 4883 5771 6374 5347 3971 7086 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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 144 300 372 319 478 692 271 1107 1033 933 1062 791 265 64 541 149 357 239 599 441 302 110 140 220 300 1806 169 1101 572 260 1071 497 104 421 229 304 379 117 331 415 573 737 167 350 1199 598 192 1652 92 898 436 439 473 893 79 496 165 246 229 274 161 350 319 683 108 346 472 254 516 522 669 211 413 254 1008 205 528 370 340 410 134 193 234 179 186 811 1249 314 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 252 404 484 334 161 503 663 442 271 451 388 75 570 195 522 331 61 174 418 246 76 551 62 98 67 104 460 483 131 163 90 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 116 237 2135 126 1258 123 107 147 101 81 113 91 118 92 122 149 150 67 144 125 176 110 110 126 81 174 133 62 110 85 137 63 109 75 182 102 83 201 101 53 112 151 91 124 90 72 86 67 101 65 988 1502 99 105 104 101 86 1049 113 62 146 82 75 111 90 98 96 107 129 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 88 133 145 92 83 67 168 111 61 113 72 59 74 145 125 96 89 90 67 57 71 113 131 118 153 71 124 119 86 150 140 103 92 65 83 139 84 76 90 76 59 125 86 97 143 116 81 50 95 65 173 80 65 64 96 130 87 112 92 56 54 82 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 70 95 101 67 76 88 68 62 59 57 59 65 83 65 80 54 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 174 96 140 112 141 56 74 96 138 140 86 160 110 127 174 106 76 102 208 111 127 61 136 93 126 75 64 113 148 79 102 144 116 158 123 184 160 122 97 116 75 84 142 121 61 140 139 205 236 124 221 130 178 58 202 99 103 170 113 146 142 75 146 53 274 146 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 1404 2686 2131 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 307 79 395 289 78 270 297 75 223 175 266 112 104 123 128 281 174 145 139 56 141 185 102 157 274 201 288 187 166 104 207 323 124 122 225 208 165 198 171 67 134 237 214 83 349 54 94 218 255 84 370 109 127 244 241 207 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 83 149 95 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 99 306 56 171 1865 80 918 333 573 559 85 171 63 147 78 485 514 86 166 267 165 268 607 227 1079 2167 131 924 1135 339 148 54 381 234 213 342 758 467 74 264 442 603 259 117 456 81 553 279 71 255 154 974 146 106 633 592 1112 355 196 99 271 243 610 413 847 77 768 93 148 381 133 299 396 316 249 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 281 169 56 96 288 138 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 56 61 60 153 79 67 82 64 84 97 74 78 68 78 66 76 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 72 103 117 626 213 108 110 115 165 136 60 57 312 305 65 162 212 333 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 132 317 89 179 118 183 219 73 55 57 291 180 334 137 175 71 56 88 61 115 143 201 152 93 125 70 84 247 159 94 103 274 97 86 90 100 151 89 71 94 129 136 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 65 75 85 83 55 68 61 82 68 83 50 103 66 85 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 69 63 57 60 59 54 68 68 53 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 59 85 84 68 56 74 54 64 93 94 69 114 60 158 81 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 118 141 151 132 214 221 177 169 239 139 168 213 174 168 158 72 89 91 118 154 160 175 120 88 155 165 115 107 200 137 277 156 121 193 203 110 78 185 90 102 134 114 99 146 296 85 156 215 177 126 169 98 157 138 153 180 146 218 120 174 143 188 172 106 75 174 152 86 194 109 132 174 194 178 156 180 160 83 80 134 161 164 186 148 136 98 118 182 128 121 174 155 225 158 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 99 311 101 100 95 57 60 105 84 90 120 62 84 71 58 61 106 189 60 58 77 116 88 124 66 79 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 77 80 126 127 154 110 153 104 157 147 138 187 112 108 144 62 58 88 66 121 84 129 70 80 109 95 94 183 76 175 168 90 143 122 110 71 66 80 105 116 71 83 143 166 87 110 182 126 101 162 77 124 127 132 112 116 148 106 113 86 152 126 83 62 122 140 75 113 78 94 158 151 106 108 128 72 87 62 144 108 118 143 112 94 74 111 101 109 137 123 133 86 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 53 61 69 67 62 63 56 52 54 58 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 2626 345 183 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 624 903 899 868 1310 1282 969 1081 1547 1059 1057 1468 827 819 896 624 403 656 687 780 935 1203 620 639 887 675 604 594 1494 728 1736 1116 602 1341 1267 617 507 1095 550 780 876 590 744 988 1708 611 763 1347 737 753 1225 503 1258 939 817 836 793 1205 633 1117 581 1069 851 577 563 1240 1436 576 1199 586 675 1220 1150 1119 824 1074 812 640 526 1209 946 800 1202 746 855 575 658 1029 757 650 1079 1007 1228 1148 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 3845 1125 5286 5180 171 276 65 207 987 720 102 202 150 134 106 123 1843 968 481 334 1058 71 88 1483 109 332 218 101 325 845 62 283 1426 267 108 82 150 740 651 135 79 119 2123 104 683 105 259 121 185 71 806 77 1491 88 153 386 138 250 174 213 1193 106 140 302 588 268 980 972 686 344 124 466 1704 3242 159 105 144 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 522 110 1027 811 201 324 88 338 289 102 239 1375 688 181 949 437 1262 105 121 531 501 386 593 816 182 554 344 168 923 589 207 374 495 167 430 1070 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1509.1100000000 1509.5400000000 0.4300000000 165 632 1.1428571428 3 7 1509.4100000000 167.6907951334 18 100 142.3888888888 False False 95 111 187 186 67 162 81 132 159 150 238 154 56 180 143 184 125 153 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 929 817 172 325 194 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 148 181 214 200 105 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 333 467 603 372 13233 658 6526 1049 567 350 460 785 242 130 253 175 355 178 228 261 419 170 284 375 269 729 238 804 337 316 700 536 156 413 541 306 362 76 273 343 387 304 280 174 642 463 594 562 214 519 446 404 576 582 133 226 182 226 291 249 4158 9647 304 456 370 302 258 240 314 369 627 4471 383 283 527 207 188 270 211 272 319 229 203 204 252 389 539 354 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 197 152 515 523 590 860 705 325 548 914 394 140 520 247 503 230 317 898 502 84 157 293 373 1297 268 1161 606 327 1101 495 194 676 256 393 676 67 341 464 578 483 302 565 571 813 200 736 155 583 386 708 339 459 246 445 232 282 394 298 735 483 245 481 486 140 283 376 510 635 483 682 181 482 604 300 999 126 100 328 210 335 472 244 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 208 68 61 548 661 656 74 112 290 87 799 99 438 667 312 125 411 73 374 62 460 139 514 91 199 127 393 155 248 180 146 86 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 602 509 1179 597 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 51 57 51 52 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 192 105 150 169 99 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 1710 53 69 55 65 65 87 60 1493 2879 63 1524 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 56 69 60 62 64 69 60 66 72 60 65 74 53 53 62 60 62 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 68 74 189 81 144 87 89 101 58 115 83 59 107 107 135 132 64 112 59 83 135 96 76 54 83 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 181 168 200 322 1219 103 542 174 145 136 252 173 112 58 195 101 63 101 182 173 118 196 110 60 107 58 85 68 61 184 79 406 116 59 134 150 108 341 180 61 472 1162 60 88 74 168 195 161 674 57 79 186 60 62 80 73 82 109 171 53 101 236 280 240 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 64 56 99 53 86 127 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 75 123 68 99 151 81 181 216 104 120 119 110 145 159 75 97 104 82 118 56 122 83 58 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 85 70 122 54 77 90 60 104 88 80 67 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 1177 96 65 96 532 69 70 127 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 86 88 281 72 2519 4161 1077 763 3903 1241 209 404 164 818 134 293 124 63 226 203 4458 233 4404 2666 415 4130 210 223 189 198 687 227 217 409 607 120 3363 365 344 2789 1439 520 291 218 2192 164 88 108 106 343 158 112 275 2028 127 243 202 2681 380 1030 231 244 1564 122 81 291 397 338 336 68 137 1339 2160 189 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 247 968 654 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 81 343 104 205 1592 1895 1153 2014 1527 662 152 60 835 107 342 576 73 112 348 261 73 434 1730 134 1846 2284 323 2322 725 111 366 195 101 99 289 630 199 73 1151 387 302 2162 2147 583 88 206 1028 274 167 112 56 307 2219 69 308 460 148 1168 825 156 768 255 2104 211 205 451 477 122 238 92 1260 1393 307 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 208 288 73 186 348 154 388 313 278 102 262 144 107 213 372 124 75 105 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 97 59 63 66 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 1237 1612 1286 1931 112 87 1419 297 699 76 684 314 1978 1005 424 1958 140 74 778 827 163 137 1687 1530 488 172 65 76 1297 150 458 114 97 727 238 172 1351 156 59 152 84 1222 2033 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 829 1659 1171 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 1313 73 107 72 128 113 74 73 56 61 88 76 103 74 80 113 74 356 1387 75 62 829 71 64 72 59 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 9172 2048 72 183 176 2188 6363 96 102 2946 88 176 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 69 62 61 66 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 13369 19722 8845 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 176 301 285 17260 20667 4647 10093 21123 1579 593 2130 771 1579 1136 355 498 192 516 569 12743 736 23921 23296 1311 21666 672 517 622 956 808 805 611 1252 1368 9846 325 1717 16053 10827 2329 167 979 7673 254 192 67 151 372 383 971 14219 135 903 283 476 23207 2318 2724 1378 1265 8835 500 257 1219 2229 499 1549 262 6179 9075 726 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 59 103 72 163 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 84 163 66 72 79 65 84 68 102 189 82 63 109 63 58 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 189 116 116 78 234 249 273 168 587 155 65 139 87 99 317 105 90 59 150 65 121 258 56 106 76 66 256 147 130 248 161 171 80 155 99 170 181 126 248 77 417 178 300 131 166 224 233 127 376 131 76 352 55 460 84 93 210 157 56 269 291 173 194 334 125 170 494 239 75 185 285 53 164 117 256 258 422 305 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 94 82 99 63 98 77 76 52 134 116 76 102 70 106 110 103 86 74 142 93 99 61 74 78 77 52 92 68 63 86 93 78 59 76 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 850 640 668 954 472 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 96 102 103 5716 2614 271 333 261 652 124 105 103 69 103 209 110 130 100 168 73 64 100 438 58 199 79 339 207 145 212 104 160 92 183 57 160 203 138 241 143 447 126 475 109 218 170 151 120 471 141 92 274 62 69 1662 4323 157 78 214 153 101 300 366 189 145 2021 194 134 712 192 148 139 169 70 69 166 88 57 235 329 576 279 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 8374 78 3772 163 89 113 116 185 121 97 123 92 129 84 105 61 85 123 157 149 81 86 151 3143 6747 113 70 4346 92 58 92 125 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 508 352 970 655 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 131 369 339 316 133 601 797 581 1473 451 228 341 236 59 183 685 339 321 224 361 209 143 283 939 120 352 251 164 778 439 379 641 384 458 213 419 236 456 569 375 617 338 1090 417 85 952 378 532 501 506 335 1053 419 243 136 778 164 234 220 224 598 426 204 680 835 508 484 459 397 1522 564 328 423 492 253 188 457 339 156 655 673 1184 726 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 460 351 183 452 233 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 63 83 104 80 61 65 72 61 66 67 88 80 99 72 59 89 66 125 56 81 128 58 54 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 69 90 253 206 545 123 325 175 60 54 53 290 620 596 423 85 76 59 71 95 72 245 283 116 83 69 167 89 267 82 205 75 84 57 60 91 168 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 97 85 1224 677 169 183 118 293 154 72 130 74 71 92 179 76 166 114 76 127 61 79 71 142 65 59 141 83 126 215 123 183 113 121 76 83 81 208 95 203 70 684 1218 53 144 138 191 204 107 113 529 100 274 142 66 71 174 67 152 81 218 184 313 184 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 75 67 67 69 58 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 1043 76 109 56 50 140 53 61 66 58 54 1001 1861 90 1097 119 78 87 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 621 599 1166 1326 1493 982 744 1135 1265 835 695 1364 593 578 1425 727 565 856 579 1305 702 806 975 656 607 888 600 667 1342 754 1419 883 883 1133 848 955 844 829 668 1103 743 663 764 1189 1184 1163 1219 1604 1179 612 1099 468 789 939 1094 715 807 1206 704 554 961 1176 731 995 760 1384 2074 829 746 710 870 603 1322 856 972 1006 970 743 608 926 736 523 686 994 817 941 593 799 778 766 1103 950 1421 830 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 1264 622 2727 2090 396 588 287 574 1689 686 505 5163 2564 923 3813 990 1817 442 3794 3958 3039 364 1293 2821 2485 1446 905 1039 495 1610 1280 3457 1532 3521 496 3602 4254 115 2788 3426 1218 3147 2098 4716 512 4571 1708 1338 1618 1648 1020 3786 1215 417 1634 3859 1249 564 1333 3093 112 543 3754 484 1843 3722 4707 226 317 1611 679 224 4553 3012 1574 539 3287 4109 987 3998 677 250 2708 1963 438 425 306 425 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 805 2782 1448 1579 591 1984 579 1664 1914 1704 1605 1940 1277 1250 663 1300 2656 2493 2496 1804 2484 594 1057 721 1610 580 1760 1640 1199 1584 2064 87 1045 2929 814 1285 2534 1179 1218 1711 2595 136 1982 1744 2054 1020 1695 85 2724 2366 1020 2049 1625 76 2820 484 2635 876 1034 119 1026 2068 1895 77 842 2694 2556 1919 1971 1625 539 2568 783 1960 2819 2812 1093 2467 2366 362 2968 983 763 2951 1924 1595 1945 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 804 85 70 68 57 60 59 304 1374 64 702 69 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 154 86 164 166 3395 91 1382 265 244 299 164 259 88 129 131 73 203 189 201 140 65 94 76 595 154 94 351 461 74 91 54 159 95 101 66 245 257 90 168 246 186 79 242 129 386 100 88 200 244 114 169 188 91 356 2065 240 75 118 197 250 211 154 144 972 221 129 156 104 103 126 90 214 175 135 144 327 444 135 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 141 164 158 189 88 344 156 178 73 105 95 84 70 107 151 137 132 106 74 77 85 232 57 103 64 74 339 305 100 122 134 61 79 76 284 163 55 118 209 124 94 209 52 190 75 110 204 141 100 235 52 109 160 166 87 121 129 80 165 149 99 129 152 79 101 105 152 61 94 142 110 163 193 228 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 904 684 3052 1148 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 483 608 1647 664 1869 802 2941 4681 21772 15769 8869 12513 779 307 5590 433 882 856 151 180 153 222 1084 360 3615 21751 352 1604 843 620 4012 777 649 817 396 587 1053 188 4180 4788 1856 149 582 110 13831 8251 745 7218 510 19650 1355 527 1774 15598 746 190 285 717 473 1145 2750 1575 155 422 448 1077 447 526 5396 2152 1195 902 164 599 17739 459 116 858 1107 231 499 519 1147 699 460 10921 12750 832 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 1260 1972 4322 1692 10747 2398 9012 12323 50954 35827 22802 29145 2222 817 13375 1194 2494 2562 526 605 529 682 3034 932 9882 45469 981 4629 2744 1889 10425 2083 1813 2301 1353 1557 2708 484 11010 12061 4954 575 1579 279 34043 19510 2001 18743 1354 44680 4186 1371 4986 34571 2114 636 771 2224 1262 3182 8179 13432 555 1524 1250 2964 1397 1403 13760 6741 3615 6054 605 1697 42225 1337 449 2308 3446 703 1431 1471 3028 1903 1344 26378 29101 2381 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 68 1268 1076 57 84 891 1527 54 72 597 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 97 73 78 78 79 55 50 68 57 98 69 132 155 146 78 111 56 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 467 473 1099 648 8012 337 5218 3141 16329 12011 3920 10203 411 226 4104 214 358 421 147 178 161 451 558 457 1785 17049 111 756 456 239 2442 639 619 288 193 374 663 419 2589 2098 1335 195 387 93 8870 5468 353 3942 678 14380 504 260 1507 9888 707 168 127 485 158 1231 5290 8700 137 186 767 604 269 885 3391 813 1168 3522 205 304 10010 303 94 310 724 188 340 975 812 462 808 7872 8563 559 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 194 431 576 511 321 208 78 90 221 245 75 533 382 142 69 502 55 75 315 231 70 188 360 541 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 52 53 97 66 245 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 295 1673 364 83 565 313 1514 421 112 106 82 71 99 170 500 396 96 84 92 197 159 134 201 964 74 381 499 375 250 266 230 133 109 463 174 122 174 204 55 182 72 149 77 104 98 101 52 1982 88 152 78 68 306 324 98 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 937 912 1885 2122 1801 1340 959 1477 1956 1250 994 2067 741 659 2283 1232 845 1387 895 2081 1172 1452 1652 1062 840 1541 1011 1199 1517 1164 1979 1195 1381 1763 1433 1535 1412 1428 1089 1778 1115 1058 1503 2129 2126 1791 2134 2347 2220 1054 1850 740 1146 1612 1843 912 1307 1730 1182 1140 1496 1946 954 1505 1257 1642 2437 1603 1097 1167 1390 1124 2049 1161 1774 1708 1107 1325 978 1563 1107 593 1226 1614 1338 1721 1031 1167 1370 1255 1606 1466 2090 1377 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 2550 130 121 73 112 83 108 90 66 55 131 664 1220 88 65 1038 70 71 115 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 111 1868 1512 380 679 733 338 306 478 1262 251 820 93 476 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 176 137 430 231 1570 249 85 77 79 80 116 148 336 291 89 82 84 113 91 166 166 101 594 184 424 188 51 277 259 219 92 58 425 111 51 113 70 78 145 135 75 1524 79 109 236 272 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 215 297 57 324 132 570 335 1901 327 140 77 89 63 100 146 234 590 397 153 86 183 94 78 200 222 170 945 71 237 429 343 57 346 298 332 132 85 562 125 60 85 106 90 175 347 166 68 199 139 96 1938 96 126 90 63 317 362 79 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 57 58 52 52 76 57 74 70 56 103 109 56 78 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 244 225 343 103 191 129 137 88 100 113 78 117 81 199 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 81 260 184 148 322 564 303 1159 1095 823 1055 199 296 149 70 175 333 664 167 88 174 86 55 63 1881 72 926 511 182 1292 804 64 101 237 89 264 141 151 136 566 196 94 992 209 144 1096 977 571 700 742 276 417 65 228 230 72 391 118 481 333 452 599 452 74 168 85 1190 331 188 69 464 88 206 90 331 570 865 471 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 967 842 195 572 393 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 130 103 68 119 69 65 146 73 130 115 114 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 126 102 57 56 59 79 74 61 90 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 97 66 495 117 218 124 77 72 65 150 72 67 77 61 137 68 84 55 212 69 122 66 157 84 77 72 67 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 119 162 194 78 71 64 65 196 83 221 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 449 303 262 475 163 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 281 112 227 358 139 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 95 102 80 149 1641 92 591 139 116 101 100 113 76 71 239 176 110 96 220 172 81 53 181 245 161 131 347 84 109 75 68 102 102 59 129 150 119 87 1757 1136 100 195 124 130 130 603 103 79 86 184 52 161 223 108 62 56 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 77 82 54 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 87 355 203 63 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 84 301 63 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 4565 6754 10191 9512 2154 673 1919 975 1203 762 1132 751 562 60 521 188 469 8045 912 681 423 217 3129 676 342 1809 181 1324 598 411 1173 800 160 462 9105 401 965 222 330 538 1061 980 187 584 1112 650 305 913 71 1222 747 537 652 943 115 489 437 9425 234 641 691 2817 507 577 101 438 657 634 542 973 647 1990 634 356 1073 9983 503 539 640 548 4457 245 6953 513 900 825 1267 9632 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 110 232 68 55 76 74 65 59 128 55 125 67 91 69 88 60 100 62 77 54 67 178 59 52 185 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 532 564 708 919 1000 245 439 1436 1260 1141 729 1156 368 106 858 184 495 538 480 528 397 374 262 333 450 1866 185 513 280 263 1402 885 255 445 162 504 612 320 562 562 883 505 180 366 1126 1044 339 1097 293 1246 325 360 783 1243 213 319 154 775 191 532 95 799 435 132 324 608 381 783 1052 469 675 329 479 470 849 570 273 516 476 561 318 703 688 254 597 1136 1728 696 6264 2114.4900000000 114 6264 47 40 2113.8500000000 2115.6300000000 1.7800000000 384 6353 2.0000000000 1 1 2114.4900000000 122.8000000000 40 100 122.8000000000 False False 60 57 175 431 332 143 62 63 53 61 69 476 100 142 116 89 68 62 69 115 66 243 75 404 100 123 57 58 59 56 77 70 86 68 244 68 67 53 73 122 6265 2120.7000000000 114 6265 6 6 2120.0300000000 2120.9800000000 0.9500000000 386 8877 1.0000000000 1 1 2120.7000000000 89.3333333333 6 100 89.3333333333 False False 106 76 101 57 128 68 6266 2136.3100000000 114 6266 49 47 2135.6100000000 2136.9100000000 1.3000000000 394 4452 12.5000000000 2 2 2136.2300000000 101.2674637207 47 100 149.5957446808 False False 105 150 229 203 175 78 59 208 191 111 357 169 75 163 206 151 136 64 100 229 145 164 80 273 200 61 195 92 138 142 123 87 134 200 110 79 105 193 156 282 165 163 66 158 106 189 66 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 1082 852 2148 3320 1677 2975 12716 10768 3628 1432 973 1187 240 847 1722 11688 8524 5836 940 1484 619 15134 297 3417 1779 518 2908 10644 7834 1485 6745 422 583 954 4749 12807 8194 3193 1388 419 13154 10246 1481 8179 4541 2813 8044 657 2083 491 2100 164 6632 1442 6092 10321 1587 2698 3177 10616 6144 11807 1381 7974 8266 3254 8563 979 2314 197 2092 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 80 68 234 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 80 59 61 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 60 91 66 55 68 62 322 161 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 59 175 411 809 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 777 706 2146 2301 1693 1058 986 1306 1753 1339 1070 2229 526 496 2199 1045 493 1395 773 2064 1188 1462 1785 1007 658 1721 918 996 2268 1209 1983 992 1304 1598 1416 1361 1423 1360 1096 1801 922 929 1329 1912 2516 1601 2136 2345 2104 1002 1715 598 1192 1343 1976 789 1433 1686 1005 991 1619 1891 743 1518 1215 1270 2349 1518 934 856 1523 1051 1705 891 1678 1556 938 1333 1019 1463 967 512 1061 1627 1161 1608 931 936 1394 1220 1465 1336 2356 1221 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 157 86 268 357 141 236 311 329 250 166 160 202 96 224 640 470 274 120 82 552 287 168 296 818 165 131 172 154 75 110 324 618 403 270 171 88 359 281 152 186 287 218 548 205 91 375 131 170 668 181 355 190 522 130 331 123 572 233 111 515 76 231 65 182 309 249 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 555 6104 259 7715 7098 5811 8761 6106 1846 5465 853 3135 4856 3287 2178 766 2674 8651 1044 8135 6707 1811 8260 4331 3289 3001 1977 2595 4310 3760 5415 2885 8029 6067 1734 7747 5208 2950 3663 2539 8439 3205 652 1809 1596 295 432 2558 5593 2671 3832 6778 4594 3656 202 4142 2755 6371 3365 3755 1303 3048 974 8216 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 61 68 340 57 326 95 91 688 264 232 138 137 98 73 82 120 201 86 610 274 68 519 316 396 80 317 232 61 72 424 695 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 247 299 158 177 73 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 286 216 203 315 141 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 187 132 126 280 83 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 82 196 191 86 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 66 88 271 161 160 77 298 147 68 114 103 85 91 285 77 286 209 97 68 69 57 152 141 196 135 68 162 63 161 119 173 114 72 63 81 77 95 137 131 58 104 61 95 91 80 57 114 127 79 128 185 254 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 84 152 86 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 109 77 68 60 59 57 61 62 69 58 75 53 70 105 81 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 90 189 192 82 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 206 152 202 118 143 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 144 281 100 261 156 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 1691 3197 4864 4207 573 5562 383 5519 6231 5645 5783 4885 2619 530 3836 906 3475 4624 5266 3586 1911 3394 2624 1454 1965 4360 1117 4785 5563 1919 4887 4804 1458 2419 4773 1934 4048 3609 1825 3300 5189 3756 1981 2291 5760 4637 1756 5606 863 6086 4845 3403 4542 5956 1215 5196 1517 5725 1541 2426 350 848 2767 4904 1096 2862 4226 5257 4504 5415 5089 285 3505 1877 5792 4211 5158 3033 3925 3101 1402 4581 3571 1985 5692 5024 5632 4857 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 723 480 368 1563 594 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 407 270 73 55 53 59 283 653 198 64 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 331 178 1009 889 925 338 608 527 860 484 520 1088 322 272 986 431 264 657 325 937 575 605 828 281 260 977 362 381 1122 542 1069 472 538 909 542 657 566 693 449 1022 515 399 720 892 1154 789 794 980 1044 453 555 242 441 568 997 424 530 719 571 447 727 776 362 586 433 530 1033 628 371 462 547 460 934 446 830 642 443 663 423 630 451 276 585 668 494 712 297 577 600 560 683 528 1092 624 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 767 782 3210 1098 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 71 338 119 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 152 801 351 658 65 476 126 491 114 168 758 246 155 428 236 98 401 155 323 344 245 488 70 640 248 92 715 256 755 289 222 512 121 246 232 351 196 700 313 119 488 302 661 410 284 318 612 326 181 188 121 222 683 158 140 342 349 307 258 207 165 180 134 111 541 258 65 144 164 130 372 246 578 428 178 430 239 218 200 186 349 240 193 527 74 244 272 237 173 174 719 384 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 93 50 65 74 71 69 519 89 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 112 974 157 843 554 339 64 113 803 187 108 183 115 51 348 73 106 384 131 323 451 186 797 118 878 228 85 337 135 117 176 132 534 210 429 150 395 215 118 133 338 239 92 99 101 479 87 52 259 191 209 129 70 75 59 407 115 85 74 221 189 450 426 148 290 191 94 92 148 202 134 99 541 209 156 75 99 79 439 314 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 598 575 518 786 79 484 133 119 866 157 671 94 70 927 138 126 115 426 540 398 152 166 141 144 361 100 478 218 372 645 410 556 809 107 106 252 411 120 187 135 536 622 134 222 105 166 634 941 466 78 89 100 233 200 768 216 140 104 778 622 178 88 80 495 164 125 117 105 760 171 147 68 177 188 153 563 80 113 81 159 432 100 621 169 232 829 1057 635 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 292 339 399 385 374 372 314 149 339 326 265 457 236 301 436 273 309 270 291 328 262 344 245 244 302 321 252 271 410 282 405 291 307 348 295 302 365 332 291 408 287 328 313 376 481 278 437 380 368 257 343 274 327 305 410 288 290 420 254 294 315 377 320 320 252 203 185 279 341 260 310 397 244 332 304 342 196 285 278 387 291 282 345 306 271 400 239 271 244 282 364 257 457 323 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 95 62 91 53 67 74 66 70 88 72 77 70 64 69 61 87 85 62 91 89 72 61 71 59 66 89 86 61 54 71 57 71 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 435 468 418 299 975 437 468 283 252 562 281 340 388 406 352 508 471 493 396 384 330 506 401 585 394 435 507 621 280 579 275 333 489 307 318 482 423 488 486 428 436 438 446 377 454 335 295 300 351 396 399 393 375 467 382 380 607 207 587 280 478 362 390 355 580 583 1135 494 461 635 528 331 448 398 464 273 1040 439 406 483 334 307 317 517 453 337 672 331 617 598 269 539 329 376 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 461 419 856 795 428 351 572 419 711 653 334 744 337 324 891 511 521 659 469 812 310 748 750 495 359 757 505 436 767 563 734 363 704 651 202 747 750 489 481 799 386 529 537 862 730 983 847 854 629 413 608 436 303 495 764 392 655 688 538 334 943 844 351 747 656 393 792 602 405 530 505 439 858 381 686 735 136 498 356 409 380 378 373 553 486 799 459 461 580 566 677 682 801 597 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 387 679 335 655 269 551 388 550 440 732 369 469 233 235 580 436 378 375 327 730 369 976 645 700 583 628 322 590 619 703 287 212 795 698 457 430 680 653 508 609 603 450 385 452 1070 391 633 675 899 415 446 252 325 189 683 229 686 556 759 497 623 695 161 1133 688 346 145 230 625 699 491 495 459 269 581 318 122 450 173 734 422 236 342 279 472 426 668 402 572 823 1862 861 831 282 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 71 55 126 79 85 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 237 237 137 129 11312 153 126 4916 452 196 319 80 72 91 99 90 100 64 89 71 87 68 111 224 57 278 89 101 173 83 329 102 61 95 143 77 81 192 65 127 213 94 292 134 126 229 401 301 92 56 154 282 90 155 154 59 104 3107 7879 180 130 158 56 78 171 301 201 4420 139 77 160 123 71 122 102 266 115 94 135 116 309 152 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 84 113 76 68 83 134 85 112 87 57 143 173 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 68 110 133374 142342 56 67 72 75 80 66 65 70 58 92 65 59 82 105010 212419 83 147469 59 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 55 83 77 50 90 74 68 80 108 92 63 78 55 68 96 63 163 89 77 76 59 60 76 56 70 76 63 74 85 54 98 71 73 68 69 101 52 76 84 64 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 55 58 81 56 61 59 85 70 76 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 355 83 86 77 81 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 179 176 353 329 2913 253 58 1472 364 401 294 253 74 301 170 154 186 67 152 127 189 230 187 142 97 166 163 370 80 386 264 201 230 280 148 203 148 176 301 130 145 212 291 282 266 197 275 351 136 259 187 295 228 270 73 199 226 144 206 86 265 52 182 156 1502 3676 189 224 185 201 191 276 226 219 225 1709 197 236 300 138 62 215 238 180 247 118 201 176 133 282 120 281 119 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 369 323 927 778 869 474 998 577 352 320 191 433 1072 1003 516 565 1171 628 872 861 531 471 859 469 432 934 1063 679 153 902 558 585 1320 181 98 803 915 538 993 959 403 493 536 379 489 1111 834 385 750 674 333 719 101 681 1031 799 384 367 695 332 1230 404 887 1393 1102 639 1108 669 787 1346 658 396 478 261 522 601 852 298 629 481 302 827 485 613 565 720 949 413 540 992 605 208 233 384 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 313 140 131 304 155 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 80 366 233 74 103 61 116 155 246 62 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 65 70 106 80 157 148 104 119 88 118 144 105 89 54 87 113 54 119 86 75 78 79 157 132 131 152 89 135 201 109 167 95 69 64 108 79 144 79 154 73 132 125 215 150 155 81 69 74 81 109 102 93 73 156 84 108 155 98 68 187 116 81 179 92 140 112 275 93 140 96 85 94 135 197 152 122 206 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 524 405 2010 1290 2101 310 1468 895 144 480 85 789 1129 1044 829 715 474 610 795 1831 825 839 772 489 837 2368 502 977 511 1108 238 273 2300 385 172 1104 1857 1465 402 939 1699 439 1207 353 699 1569 1307 902 1156 730 253 440 105 498 1758 1115 465 246 1007 228 1382 895 955 2259 813 1062 374 814 717 1887 467 288 710 738 893 196 947 970 369 1126 807 864 155 705 652 398 812 1220 816 701 1214 533 574 333 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 67 140 132 117 77 211 78 74 81 66 59 108 93 99 68 59 128 144 117 67 224 92 84 52 82 129 72 103 73 108 78 76 110 78 58 86 102 88 53 68 81 55 130 93 117 91 107 92 77 82 72 58 82 82 82 57 95 63 95 121 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 74 106 95 429 300 60 53 174 73 66 58 93 102 84 68 69 72 84 64 67 66 88 62 81 77 76 83 101 92 94 62 76 97 295 157 53 73 60 74 149 76 87 74 70 84 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 80 127 84 81 150 157 67 64 155 132 199 160 72 52 99 61 96 70 108 52 68 74 84 64 103 120 71 66 62 105 52 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 630 905 945 1193 338 1065 1275 1090 793 890 1278 65 114 1168 423 712 725 154 72 506 869 528 1106 163 141 225 1098 1136 79 66 189 258 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 65 363 145 115 152 67 111 119 189 86 182 114 111 162 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 6167 603 13146 9361 169 2085 75 2757 2799 1230 1904 7345 11874 2351 7270 4002 7062 1406 739 4085 2466 136 3657 10188 3545 3971 3901 3288 2550 5876 3956 1702 3946 6286 1801 5632 12708 4102 6135 7983 811 6125 3169 1248 6633 7794 2174 3655 5459 8709 7148 8853 1807 5550 1369 4486 645 3837 10264 93 208 3677 2191 5516 7386 1195 82 896 3630 9039 127 4939 6856 3019 823 892 8060 4712 5305 3453 169 7802 5957 1099 811 875 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 115 93 63 83 93 79 135 77 76 61 111 71 71 171 76 117 109 100 56 83 94 143 65 70 110 102 58 120 117 76 87 91 65 55 190 63 148 98 66 123 122 86 82 79 73 157 134 118 120 76 117 130 75 74 128 75 91 74 76 105 69 74 137 206 133 135 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 55 58 55 55 91 59 62 72 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 384 215 134 562 318 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 73 82 54 76 121 85 107 100 63 81 104 110 64 89 167 72 75 72 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 1649 1558 3168 3048 2713 2323 2213 1755 2444 1968 1818 3064 1396 1481 3237 1837 1636 2095 1583 2999 1936 1971 2473 1562 1448 2500 1700 1525 2872 2008 2879 1691 2004 2662 2399 2616 2046 2085 1635 3112 2069 1502 2206 2940 2922 3030 3431 3142 2816 2033 3008 1553 2448 2573 2920 2263 1898 2206 2107 1900 2620 2639 1980 2404 1745 2259 3374 2785 1631 1754 2643 1720 3025 1665 2535 2414 1825 2225 1568 1919 1614 1350 1924 2782 1560 2475 1374 1900 1965 2141 2392 1893 2849 1959 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 58 59 60 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 117 129 97 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 181 1158 477 362 2325 95 3308 1370 1720 2055 62 790 250 84 616 214 651 1124 1784 733 379 697 116 245 258 2326 251 3716 2558 434 3084 1838 124 327 958 161 621 639 406 478 1054 2594 212 358 2063 666 397 1763 173 1015 949 398 1101 1594 122 1501 188 1477 96 390 388 158 80 706 2208 143 210 1357 1151 1048 1283 1411 437 225 1409 1106 84 2027 290 925 701 143 780 301 169 1106 1371 2351 1538 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 1932 1792 3670 3475 9995 1351 2483 4894 2830 2234 1392 2834 1894 1943 3460 2097 2038 2469 1908 3356 1675 2164 2742 1963 1452 3002 1959 1915 3018 2274 2935 1435 2619 2196 1445 2994 2787 2001 2026 3593 1488 1937 2186 3040 2933 3254 3137 2631 3540 1947 2389 1878 1692 2078 3408 2129 2277 2554 2247 1486 2810 2431 2146 3334 2397 5822 12043 2573 1703 2274 2537 1638 2722 1447 2239 2913 8096 2354 1803 1945 1679 1896 1568 2883 1739 3098 1921 1475 2455 2350 2534 2054 2862 2013 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 2107 1541 3730 2938 423 7420 943 8650 3855 2446 4834 9454 2847 559 7102 1974 4296 2199 1653 2691 1853 876 1670 5094 4444 5794 2280 8304 9777 4452 8897 1392 632 1844 1391 1471 5380 565 6257 4871 3255 2467 1118 1361 4312 10383 2684 2904 624 3595 3054 2494 3130 4906 797 1100 1495 1805 2461 3582 466 380 2748 7898 1029 1849 1053 1393 2529 3358 8459 96 2010 1900 2884 2100 1574 1679 4474 2901 1785 1120 2501 3373 1074 3545 5702 2047 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 694 946 476 1040 529 719 404 1591 1581 3013 325 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 57 83 156 85 367 77 144 97 97 82 56 88 141 92 68 66 93 100 79 126 90 81 75 97 118 63 85 74 79 61 63 173 305 97 83 69 73 164 194 121 105 73 123 80 78 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 201 298 448 340 648 619 274 1144 1062 885 1135 819 304 68 553 155 372 236 614 423 354 127 174 218 351 1890 209 1198 467 290 1086 322 89 457 293 297 438 87 352 487 574 750 205 356 1170 600 200 1716 96 806 455 511 492 947 100 473 183 268 294 309 176 343 329 715 145 346 392 253 468 549 666 263 444 310 1026 235 450 359 339 448 185 196 295 203 221 854 1284 322 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 151 309 766 243 1075 1557 1080 554 907 72 1597 1080 2121 1404 840 1363 1279 609 71 1687 236 1824 914 593 1583 992 1114 208 52 150 569 479 1315 75 111 493 687 2244 1721 2275 317 235 279 203 1337 1098 151 4983 587 482 309 136 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 421 253 601 456 2932 156 1609 173 195 243 164 220 133 76 127 99 234 330 271 200 369 250 102 135 280 104 212 213 208 243 223 71 236 248 243 345 133 213 115 278 70 140 176 289 183 219 200 203 88 92 109 146 87 226 113 190 1228 2001 195 146 257 225 115 85 156 1416 307 125 235 333 221 185 96 190 496 681 160 227 164 168 197 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 491 234 735 921 652 187 474 214 350 197 337 1120 700 374 752 188 398 271 381 970 797 202 486 639 511 306 223 237 85 331 250 571 626 744 249 759 934 152 525 754 547 402 842 951 362 784 322 244 529 256 451 761 543 389 584 493 424 265 302 885 282 632 591 164 770 709 628 289 141 430 361 388 1089 457 355 175 430 619 244 914 437 185 649 598 366 241 259 295 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 317 518 658 748 195 820 193 871 448 342 561 437 305 343 368 137 244 410 800 694 532 342 301 177 227 633 106 1186 582 145 1186 908 571 336 505 249 382 249 205 346 936 1211 671 837 875 409 125 647 434 482 561 251 699 513 431 749 169 660 207 382 167 169 500 655 619 247 839 606 470 772 764 138 804 226 422 289 687 296 611 736 317 559 426 208 551 526 624 374 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 235 162 60 156 126 311 174 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 1075 2045 1701 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 2160 1417 2087 1938 605 237 461 224 686 368 234 650 711 459 423 305 696 1562 427 848 1532 204 1200 470 451 505 444 198 98 534 753 608 389 1056 1832 1031 788 133 430 490 317 524 564 691 238 655 517 385 287 520 265 782 326 224 679 531 355 1275 518 571 515 401 649 254 606 1092 713 124 73 258 165 449 1409 617 867 1621 478 841 394 679 2840 115 3478 607 168 203 263 1038 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 190 134 1339 71 665 268 524 417 63 112 104 319 414 94 183 115 198 478 139 783 1621 78 715 834 220 92 300 146 147 107 551 279 216 346 409 180 85 366 410 167 216 83 646 112 73 467 405 821 241 131 85 156 182 437 296 644 572 101 283 94 188 323 216 168 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 294 602 138 79 100 67 613 63 204 60 105 104 68 91 140 64 141 60 67 95 98 159 256 76 273 76 88 112 92 216 365 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 70 101 117 110 269 79 143 170 144 200 89 93 83 80 103 127 130 115 89 63 211 50 186 267 135 184 88 91 72 141 84 94 81 145 120 104 182 70 58 193 87 158 109 60 83 244 89 112 78 66 196 79 186 124 83 102 174 91 213 174 97 75 135 99 174 66 111 83 111 106 74 101 86 86 119 68 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 208 165 314 440 103 358 99 273 319 178 260 554 392 426 269 639 149 355 992 762 196 388 319 389 326 499 224 462 367 208 700 176 541 584 336 302 339 273 785 259 507 405 282 230 460 805 299 281 273 183 133 517 462 52 128 843 281 539 354 164 503 316 989 517 227 76 194 718 251 983 221 225 278 233 240 184 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 235 152 114 236 96 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 88 130 61 56 114 65 72 91 63 57 69 76 103 93 94 81 76 93 118 71 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 116 93 182 163 61 140 279 250 222 77 64 110 502 238 200 95 86 472 82 124 269 163 108 144 68 81 117 642 195 127 97 260 156 66 157 106 172 222 111 60 88 156 247 108 56 109 155 85 249 112 227 74 98 164 84 119 149 123 132 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 278 210 310 433 512 447 365 225 369 483 501 493 309 678 241 314 937 818 188 432 278 562 376 629 426 459 507 411 678 249 627 507 355 389 415 226 693 277 391 515 427 371 557 719 328 382 315 268 200 419 505 768 427 73 697 356 262 555 280 1087 662 368 131 184 803 236 851 228 290 314 328 347 238 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 101 99 148 107 253 116 155 205 74 143 173 103 78 132 101 115 62 140 221 93 144 155 81 170 57 99 125 124 104 85 142 194 94 179 120 106 156 88 131 322 65 192 223 193 77 116 106 73 127 138 75 222 105 106 126 203 107 110 183 61 128 114 136 144 126 108 147 79 73 185 94 149 69 171 92 93 194 107 164 172 96 235 103 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 133 296 248 406 105 127 135 330 147 108 207 212 60 248 99 104 98 192 242 70 147 182 409 64 146 119 117 224 109 68 324 91 164 318 123 189 223 112 103 99 291 76 221 98 264 257 195 153 107 104 126 121 73 78 198 106 252 199 92 100 162 88 239 167 119 269 240 290 56 77 256 124 271 90 182 86 78 78 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 70 58 54 62 65 56 67 68 71 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 4115 546 251 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 100 63 77 57 89 83 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 214 230 247 252 1304 233 230 881 362 262 294 327 208 188 216 152 111 154 185 156 238 277 157 174 218 164 150 162 373 173 425 318 160 330 316 168 104 259 140 175 214 136 213 255 406 181 128 305 198 174 313 160 311 236 198 221 209 308 125 288 153 264 232 141 80 307 592 144 249 137 178 272 282 263 221 254 328 138 104 259 217 172 270 201 250 165 170 264 207 196 208 261 274 277 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 344342 103913 413369 406699 4007 25484 2976 29927 97290 73190 3298 13849 18336 1337 9807 7011 13528 162717 86213 50924 43013 1686 92332 11315 6053 155116 5835 33588 21038 8110 39008 82502 7328 30231 121570 32163 14176 1890 7094 8534 23523 65589 3459 67751 4348 9919 9184 174726 2007 72649 11178 28301 16005 3528 2218 70701 5139 124754 9739 18579 2971 4701 28946 18242 2817 24697 103191 2919 2101 19627 29726 2886 67239 27858 87369 83923 58307 36864 8885 54519 157040 2396 274036 9104 2926 4010 4125 230236 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 70 124 68 369 56 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 63 121 84 93 86 85 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 11579 2317 25059 18013 3887 7210 2387 7915 6367 2913 5403 30854 15624 4153 21624 9980 28390 2292 2679 11799 11572 577 9904 12161 18552 4844 12878 8739 4044 21529 13594 4169 7633 11013 3545 9484 26222 349 17849 22717 11719 2633 10296 10209 5840 28520 21305 3684 5604 7308 11394 11207 9115 6531 6181 3638 9652 2296 17054 17710 2500 3938 12539 6501 6973 11935 5635 478 1713 8007 7475 2288 15640 8463 5315 1386 2888 10687 6604 11159 7914 538 16910 14742 614 4812 3198 2443 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 996 807 785 1218 591 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 59 137 98 52 185 64 59 83 59 50 127 148 92 65 73 69 77 83 68 64 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 71 114 144 97 55 52 82 69 111 77 76 75 71 109 89 101 109 62 97 74 72 78 75 64 81 68 69 70 111 75 56 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 24662 87 26764 3793 13429 48667 102 107 101 14885 20386 14215 65 24957 63 72 16708 177 28207 10254 63 2900 29773 23390 220 69 12051 118 170 11401 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 52 160 250 86 231 115 490 454 134 390 211 335 407 81 281 70 712 432 80 97 172 454 60 60 460 101 134 523 68 83 65 374 345 63 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 2351 2137 79 56 87 69 116 71 80 71 362 656 81 105 629 124 78 80 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 457 310 604 388 11045 555 5735 581 284 304 241 858 157 100 301 93 539 68 140 111 203 153 252 248 218 333 160 256 263 233 334 150 78 241 556 338 277 56 264 449 125 134 282 153 513 273 535 131 254 258 482 245 513 370 144 105 126 164 133 234 3106 7633 152 318 266 258 124 263 181 338 536 3651 271 188 255 174 58 179 518 134 278 107 145 327 174 140 250 446 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 353 266 907 921 802 1221 1157 616 731 1355 674 216 890 362 757 362 479 1261 736 131 224 479 558 1926 359 1549 815 536 1496 715 360 1079 370 823 1199 109 555 767 878 632 497 842 758 1217 347 1103 311 947 657 1137 552 684 395 608 342 444 619 747 911 616 384 873 700 258 389 645 707 934 768 1080 272 628 929 476 1308 270 155 719 438 82 520 759 382 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 101 99 134 107 91 193 148 176 147 189 81 70 185 77 74 104 144 153 103 122 59 111 80 220 66 156 148 173 149 105 98 114 165 172 89 103 185 139 98 71 177 168 182 124 173 122 122 150 172 142 118 55 71 63 116 112 95 167 156 132 194 117 188 168 82 98 151 132 125 152 110 168 254 136 106 252 145 209 176 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 203 130 292 444 1272 136 1009 195 336 213 209 765 358 111 531 131 158 125 220 457 386 178 402 238 335 104 127 114 186 176 268 178 380 93 504 619 77 285 423 260 219 351 304 248 508 110 241 254 274 265 363 271 202 223 181 190 135 260 835 871 1283 162 85 299 442 274 67 118 263 226 661 280 248 349 194 273 138 356 282 474 427 96 134 200 146 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 410 233 125 330 270 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 1146 1868 1076 2001 565 3701 1394 3095 4734 2591 3430 2402 2203 829 1983 1785 2765 906 5804 2917 2957 1538 2137 1149 2996 4214 2458 1953 1694 2955 5996 3987 983 3817 1761 3567 2974 1093 2405 1927 2390 4962 846 2827 3724 2914 1852 2659 90 2402 1926 2863 3341 3052 1070 2939 2294 1793 4581 2824 1029 493 904 5116 1604 2274 4507 582 1893 3666 1810 263 3099 1416 6852 1553 2780 2084 2888 1575 2699 974 2148 2554 1396 3978 4227 976 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 93 109 323 106 87 322 101 100 102 206 172 132 63 70 76 80 84 399 91 210 100 113 93 141 113 120 125 101 81 163 160 112 151 92 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 442 71 233 529 1246 1513 546 3222 565 1342 2376 620 1571 96 126 180 163 795 169 199 1463 102 683 1881 915 780 1915 78 1655 77 110 316 895 1597 1813 325 125 2479 192 925 2489 969 2102 95 122 137 738 1881 103 89 927 461 81 861 2477 71 104 1625 489 131 196 172 104 71 58 103 69 163 188 909 343 164 947 754 1042 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 5343 5865 7205 11274 6926 3722 3245 5747 4576 4141 8304 5739 1503 75 4308 784 1409 5074 2734 2469 1672 245 3236 1467 1759 6374 831 5794 4067 887 5734 3288 320 1727 3922 1734 2794 285 2607 1689 6115 3058 130 1057 12735 4260 1369 4298 365 4840 2297 2140 4360 10654 200 2190 758 6348 883 2593 2845 6290 2037 2610 55 2615 2748 647 6068 6133 5974 3784 1466 1619 3558 6691 2293 2042 2352 2305 3080 609 6489 1572 448 8645 9867 7275 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 133 73 132 79 85 163 84 57 68 178 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 318 428 224 283 600 243 588 718 396 449 401 62 372 496 467 220 58 310 313 80 251 364 68 167 100 154 445 310 89 249 269 110 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 83 61 78 89 64 65 61 62 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 83 240 129 279 294 170 206 340 268 202 206 56 253 396 378 119 158 168 295 156 319 294 71 89 89 248 152 152 149 233 372 263 351 168 90 70 140 90 60 255 87 59 236 73 339 280 102 253 336 104 70 474 65 187 236 80 68 422 162 79 186 136 160 153 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 76 66 252 62 467 2394 341 3511 914 643 3517 992 210 410 159 753 284 237 112 81 210 169 4101 217 3855 2104 364 3420 189 256 160 199 547 177 205 325 526 93 58 107 2853 265 308 2437 1256 604 239 186 1838 159 100 166 88 272 130 321 488 228 1787 134 221 115 186 2333 374 1049 176 241 238 1355 58 117 269 350 332 265 61 104 1091 1918 145 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 562 609 1037 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 117 284 104 158 1960 181 2051 1126 1863 5621 6874 260 439 5016 421 1001 601 100 129 330 484 83 95 2670 1629 458 2554 2326 665 2476 654 583 105 348 195 133 518 3080 3652 299 83 704 7155 5505 686 1951 647 1967 554 75 217 5920 684 258 59 157 584 133 71 267 2127 756 277 440 843 4590 764 258 62 697 221 1847 221 227 367 433 110 743 82 78 498 4877 6763 283 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 222 282 200 183 377 140 60 104 136 218 100 114 60 99 378 95 271 228 72 328 281 78 100 113 88 105 89 308 103 348 144 104 358 207 65 103 103 257 268 94 166 94 226 326 154 73 132 57 311 228 81 76 63 95 243 425 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 1040 201 358 833 69595 94394 71088 112839 6694 5265 86183 19373 40135 75 4798 890 2328 38874 17700 111322 56703 24673 109680 8242 212 2769 4991 45455 49179 9404 9323 97759 87140 29611 7877 3241 3993 75133 9238 945 27056 6448 41421 13707 10767 76060 1975 7485 247 1813 88 7486 1027 1721 4981 71666 117369 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 1035 61 74 72 763 672 89 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 62 60 83 270 57 104 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 264 428 207 188 1097 2369 309 2022 2131 2741 2046 921 882 70 1160 855 1088 696 2707 971 1149 183 271 572 895 2361 799 1977 2137 655 2475 9446 60 828 640 1653 460 120 1198 1288 789 2235 1055 3333 816 1030 3979 3675 824 607 584 2615 8262 504 624 1016 474 282 701 779 1456 170 1232 5495 84 6546 950 662 352 1723 1022 5455 710 8771 1756 995 740 233 176 445 528 83 3072 2992 1082 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 143 174 115 160 424 447 354 383 270 377 136 291 97 109 115 333 250 174 119 60 177 214 620 76 526 344 77 469 373 100 99 98 258 113 177 105 311 407 120 510 319 119 478 132 304 121 103 316 446 83 266 74 161 108 211 130 207 110 98 308 186 333 362 356 136 98 260 119 315 91 182 255 78 122 122 165 273 408 511 169 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 4156 6109 2788 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 209 344 270 19081 26456 5715 12522 23854 1821 693 2567 947 1779 1349 508 592 195 585 668 14984 846 28530 28506 1580 26713 756 598 730 1136 939 961 779 1506 1603 11913 468 2091 18483 13038 2699 222 1149 8745 310 225 81 170 431 450 1105 18163 158 1055 389 500 26250 2620 3415 1517 1401 10279 586 294 1336 2599 555 1786 309 7643 10629 868 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 91 52 59 62 66 57 54 82 58 54 66 60 70 65 76 55 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 72 119 87 76 106 82 55 66 114 103 70 103 88 65 66 60 91 50 61 85 73 73 65 65 76 55 75 67 86 64 77 105 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 67 175 93 79 88 114 139 171 55 65 94 64 102 98 85 74 72 120 90 189 83 144 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 58 81 963 913 955 1022 499 339 931 207 80 145 68 229 111 118 143 82 179 136 809 66 945 987 216 869 116 139 74 154 155 277 85 131 111 80 833 104 151 896 547 105 113 157 527 95 126 224 96 746 1109 82 932 186 131 113 201 693 216 267 636 128 77 587 88 208 111 128 152 98 350 62 203 498 572 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 83 185 100 76 55 96 90 103 109 94 159 78 86 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 669 529 856 1035 165 847 145 109 1111 803 754 632 90 1288 506 295 1024 239 543 473 853 803 627 847 325 518 455 1330 245 1195 865 340 1211 850 353 486 281 626 875 662 652 493 927 1095 279 426 1210 1094 339 924 576 832 507 483 80 740 909 362 689 213 743 375 714 125 146 650 533 584 723 659 1205 853 889 823 63 607 549 582 564 74 780 666 551 761 426 780 788 470 857 848 1283 629 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 881 895 1345 640 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 55 85 64 7201 3220 165 189 168 427 61 128 67 74 67 118 68 291 109 197 181 88 142 78 91 128 50 105 100 80 149 104 299 69 286 57 129 98 116 291 96 108 175 2099 5276 56 158 84 117 360 245 107 82 2649 135 84 477 114 194 81 133 77 128 207 314 161 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 302 135 186 128 88 108 108 129 158 128 157 124 68 108 100 62 92 71 96 80 208 307 145 89 105 124 152 62 86 65 112 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 2869 1754 88 55 64 99 73 64 59 65 63 61 1518 3237 64 2088 58 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 63 75 119 66 65 97 102 83 97 70 52 67 104 122 77 101 87 96 77 101 120 96 99 63 85 55 65 93 62 59 60 83 106 147 65 58 56 89 131 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 642 335 153 404 212 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 65 225 224 191 542 151 598 429 476 324 928 311 143 218 108 171 411 202 203 152 239 114 93 174 571 75 275 213 145 528 259 191 436 215 258 170 238 157 313 351 246 370 218 692 254 69 607 192 359 328 271 225 572 264 114 82 443 106 140 422 779 186 193 356 290 145 437 502 306 280 228 269 255 930 344 183 271 307 174 129 258 214 98 383 406 739 440 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 141 165 311 233 71 151 155 126 452 257 242 257 214 105 216 222 289 111 92 335 184 123 233 160 116 105 73 193 236 153 285 383 274 223 215 403 177 360 134 117 487 143 142 300 127 145 162 123 210 317 75 179 183 291 143 175 143 186 118 146 443 196 142 569 164 152 118 210 173 332 211 118 85 216 118 128 211 488 228 146 621 184 215 207 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 254 189 442 140 271 211 61 102 240 608 529 343 67 62 116 95 217 233 75 63 67 191 61 246 70 69 174 76 71 69 90 150 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 2135 1047 82 142 150 177 76 130 93 55 62 56 80 67 108 113 75 71 134 89 1510 1836 92 81 93 115 888 214 93 54 83 110 82 166 102 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 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 82 175 98 229 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 862 628 1629 1530 17645 298 11278 293 473 404 137 300 215 105 126 308 726 308 737 620 233 944 194 84 695 149 309 119 248 306 325 270 616 788 582 436 165 88 116 168 449 411 494 233 206 245 401 104 323 86 615 168 100 416 236 146 961 271 299 10506 17748 500 192 437 587 243 246 126 131 11164 749 345 696 891 282 427 165 614 1168 182 1846 267 246 178 203 1058 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 82 286 156 107 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 20332 9959 39861 32342 7542 9192 5765 7438 22885 10506 7896 71081 37653 15345 54439 16383 28029 7530 49673 54436 43865 7305 21685 42421 37223 18948 15994 13508 6856 24919 16072 46295 24683 49983 8263 52111 59245 2860 41183 49763 17363 42204 31964 64472 7932 64944 26207 17750 25040 23274 14812 54040 17715 6108 26102 50459 20691 9803 22213 45558 3860 10144 50408 7855 28942 52142 60215 5208 5111 22971 10400 5389 62420 42969 21950 8822 45258 56191 14748 55759 12062 4584 40007 29195 8689 6724 5266 7596 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 5276 17659 9669 10434 650 10254 694 10839 11262 11230 10522 12521 8268 317 8031 4287 8417 16242 14857 15444 11609 15815 3809 6839 4717 10673 3670 10939 10532 7478 10728 13584 669 6707 16263 5361 8840 15655 8112 7783 10522 16008 850 12554 10854 13368 6511 10241 530 14294 12080 6606 11491 10216 562 18408 3075 15928 5871 6524 236 568 13167 12222 562 5423 15270 16386 11203 11165 10640 401 16331 5302 12077 15207 17081 7086 15013 15376 2386 18655 6317 5190 18273 10722 10615 11221 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 16770 1680 10630 3297 3790 7583 14605 11387 8201 8408 8902 8947 9093 14493 7986 12962 9309 8010 10766 6222 8839 17298 13839 6136 11816 15400 6789 5250 13145 15593 12319 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 99 78 60 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 57 97 70 96 62 114 64 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 864 291 1275 703 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 302 211 349 371 2898 136 1318 628 500 615 338 523 268 91 289 85 255 135 402 427 370 297 188 170 177 1283 95 381 210 179 664 951 211 212 118 134 386 157 197 159 501 577 199 352 496 395 182 540 216 804 209 187 464 521 240 350 83 367 173 627 1938 499 70 156 274 387 548 479 308 311 1040 481 293 318 283 237 307 189 444 98 343 229 89 288 652 923 281 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 345 133 316 1247 463 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 386 397 1183 606 1707 453 2226 3158 15762 11055 6424 8901 663 171 3878 311 597 537 108 154 149 112 692 288 2432 16298 255 1021 522 424 2870 512 421 589 254 448 928 120 2709 3304 1182 97 383 143 9958 5980 508 4757 293 13857 818 422 1194 11373 472 137 223 455 337 862 1860 1574 149 267 282 728 250 278 3602 1407 790 1317 195 405 12792 313 108 579 686 240 339 287 846 490 268 7527 9225 540 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 94 124 78 78 158 145 142 117 159 76 79 58 91 104 69 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 271 453 1073 342 3175 499 2512 3314 16387 11051 7321 8622 497 181 3682 268 567 583 89 111 111 134 694 182 2507 15536 230 1159 593 414 2823 430 403 524 285 322 597 88 2789 3271 1106 115 365 54 10655 5538 440 5127 268 14002 885 299 1147 10792 522 110 164 474 301 744 2097 3664 99 326 287 631 288 298 3671 1711 787 1643 94 359 13644 314 98 527 784 124 298 314 671 418 288 7793 9161 541 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 92 9680 8225 68 58 118 75 128 149 65 57 74 67 6646 11191 158 151 4711 90 68 57 82 108 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 1756 78 102 55 132 2017 2776 58 1350 66 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 337 333 789 465 5672 3645 2200 11750 8500 2553 7084 294 130 2756 128 233 328 100 56 93 334 394 248 1270 12200 85 160 1721 411 425 195 132 260 495 277 1835 1430 901 126 214 5472 3751 253 2791 457 10293 407 162 1121 6978 482 120 53 352 95 892 3627 6183 80 522 436 172 633 2402 629 699 2479 90 181 7118 240 217 529 112 244 662 587 329 598 5516 6210 432 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 131 53 190 333 498 666 196 133 4386 4109 371 2707 139 234 109 129 151 86 89 196 1672 704 116 862 554 144 705 101 134 122 157 456 1793 2164 578 148 127 4338 3441 200 1316 179 487 108 407 3949 132 121 308 164 365 213 415 124 83 1954 726 513 319 168 105 215 304 211 124 215 185 3039 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 616 446 63 77 127 70 463 537 142 278 385 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 266 331 324 434 230 1241 320 101 101 58 84 143 393 263 79 72 67 174 137 138 136 779 325 360 281 205 180 183 200 94 364 161 82 157 196 162 62 110 73 87 83 73 1524 73 111 60 240 241 92 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 368 280 145 994 739 144 633 265 1021 138 137 65 480 288 217 60 879 68 584 65 302 418 192 215 481 56 463 491 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 71 146 147 69 86 81 66 88 84 65 75 172 79 103 116 72 138 75 102 154 76 131 93 104 140 116 77 134 62 86 175 136 162 99 88 108 151 71 105 103 92 91 130 70 101 123 78 66 86 55 124 54 87 84 106 90 86 110 80 158 62 108 104 88 81 119 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 182 78 149 71 69 79 111 69 57 82 78 81 68 149 56 66 85 81 53 86 90 71 103 124 68 91 51 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 3078 74 99 97 124 119 99 59 80 101 670 1368 115 1160 75 92 129 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 72 72 65 60 64 141 74 91 121 88 63 65 76 82 97 110 57 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 71 950 696 194 436 490 207 205 321 702 201 362 68 402 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 169 71 81 222 122 874 142 128 122 163 218 72 114 122 66 284 146 221 101 144 147 89 78 191 81 85 80 820 59 71 77 132 138 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 117 114 132 91 658 89 183 110 315 144 90 97 62 100 149 127 74 633 102 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 133 105 395 152 185 134 178 246 232 115 88 159 168 107 78 79 105 109 313 209 132 108 226 128 85 102 117 209 178 151 102 103 177 148 203 159 140 162 207 90 108 220 67 103 145 144 122 117 265 140 227 116 155 251 91 118 112 70 192 220 134 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 585 94 745 418 115 230 138 372 531 153 286 173 577 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 516 1694 1162 764 726 3340 716 6737 7119 4832 4734 1186 1723 72 843 708 1051 2098 3961 626 416 1002 555 608 408 10270 536 5364 3683 1195 6954 5143 255 550 2211 559 1549 853 891 715 3472 2848 268 522 4652 1319 1027 5751 133 5801 2882 388 4252 4077 88 1796 239 2640 560 1565 150 634 776 2758 126 577 3088 2245 2033 3285 3262 117 910 560 6133 2148 1938 462 2972 552 178 1243 446 537 2044 3176 5034 2953 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 1085 746 1671 1502 4781 689 4027 140 381 336 155 148 380 276 90 199 507 782 692 772 894 335 1065 306 200 220 330 584 383 432 169 446 360 790 872 621 568 240 175 249 197 1033 493 599 178 399 416 333 119 297 161 666 277 145 519 614 225 932 519 382 3816 7155 540 515 604 671 680 266 84 284 157 3122 830 306 455 849 867 561 268 628 1602 211 2035 380 335 227 232 718 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 141 266 111 73 264 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 191 215 542 266 417 671 221 152 171 98 649 105 329 55 130 167 309 179 270 169 70 329 247 163 190 127 1086 644 280 172 158 86 161 357 108 243 124 68 197 159 138 107 363 761 145 116 266 84 439 247 169 130 101 260 233 168 259 234 104 273 302 765 128 62 437 101 160 368 226 123 420 107 246 212 328 270 184 284 257 234 321 251 93 127 167 269 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 61 69 64 74 60 58 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 171 147 269 402 117 211 148 120 91 154 105 84 158 250 267 224 95 72 189 212 137 215 276 118 82 102 62 151 267 241 75 109 115 93 89 180 63 214 202 63 216 113 124 247 93 246 74 285 123 74 152 244 129 103 324 147 283 78 105 164 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 53 67 142 106 143 152 139 104 245 355 154 162 87 94 51 137 213 147 70 76 374 170 74 68 149 188 53 117 93 128 62 62 116 182 83 132 147 248 180 85 104 109 139 65 111 70 94 121 150 55 90 134 76 84 151 141 125 85 172 149 107 101 198 69 57 82 67 138 162 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 1398 3281 1321 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 75 137 125 129 121 342 103 98 69 169 230 163 156 103 213 176 77 303 154 87 189 120 188 83 97 195 108 103 99 147 127 175 113 128 97 74 111 157 199 126 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 744 875 778 1080 684 789 417 995 779 633 633 683 404 67 549 336 321 597 2056 1278 900 264 352 775 133 1477 208 1171 631 296 1315 1904 101 240 229 387 1200 328 288 192 948 2712 607 744 508 449 812 161 678 306 282 956 669 78 1153 138 861 289 760 574 613 743 258 69 417 1456 358 816 938 1023 331 627 395 411 771 1329 352 554 1346 306 832 912 513 401 664 1265 783 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 134 248 122 66 121 239 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 56 71 61 56 78 55 68 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 265 127 437 300 102 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 59 154 97 282 60 190 69 65 131 96 65 103 108 73 50 101 74 148 84 118 82 91 78 91 102 94 64 106 97 130 95 77 120 129 74 85 65 107 60 74 80 80 66 69 63 87 72 139 220 104 78 63 116 53 70 128 102 58 88 81 125 84 65 118 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 17713 25896 36758 35007 12227 4140 11104 6268 6471 4535 6583 4393 3391 365 2979 967 2633 30194 5311 3844 2515 1282 12736 3721 1975 9930 1092 7719 3566 2070 6772 4374 873 2542 33669 2171 5593 1200 1922 2885 5805 5141 1117 3239 6331 4140 1779 5523 494 6307 4335 2749 4315 4726 748 2905 2237 35508 1538 3472 4022 13907 2799 3117 648 2441 3370 3626 2841 5551 4089 11390 3533 1842 5772 36720 2813 2868 3672 3343 17525 1484 26828 2937 4978 4481 6789 34637 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 98 105 130 186 1339 64 697 314 267 267 186 212 98 163 116 128 103 115 95 83 63 74 84 401 114 333 164 56 121 112 116 58 99 127 138 96 99 275 246 79 266 246 66 156 294 76 179 108 163 1322 89 67 246 60 160 216 72 145 509 96 96 209 113 66 127 98 111 61 144 143 125 242 368 134 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 73 58 122 106 1294 53 1069 66 51 53 102 85 89 72 61 64 89 61 85 63 89 85 77 63 117 948 2048 64 72 53 896 64 89 163 145 74 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 96 162 1058 237 784 390 651 517 508 226 89 179 119 62 586 455 356 122 100 1033 52 424 275 95 430 548 417 82 372 87 120 152 260 607 431 395 218 66 701 535 125 485 211 358 414 64 76 92 125 779 1596 355 240 369 521 250 162 227 711 505 354 652 455 422 163 442 82 321 490 132 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 2741 2100 5347 8163 4136 7443 30749 25448 8817 3679 2442 3032 677 2047 4263 27274 20427 14470 2319 3715 1575 35664 755 8347 4579 1247 7282 24747 18967 3661 16506 1044 1575 2401 11790 30472 19683 7870 3513 1159 31204 24472 3714 19703 11252 6962 19319 1674 5236 1249 5421 15980 3666 14629 24393 4004 6599 7882 24750 15373 28098 3410 19208 20143 8104 20231 2458 5678 583 5173 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 64 85 139 65 91 454 226 212 97 80 88 138 163 78 136 80 67 50 68 112 116 92 121 79 370 223 84 74 82 285 67 77 60 80 94 181 78 74 77 59 88 71 96 263 404 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 86 69 152 321 566 74 104 111 102 86 79 108 154 184 573 593 136 512 118 103 50 204 107 107 130 96 100 111 137 88 104 81 112 72 122 69 318 86 90 96 117 214 75 66 130 115 125 131 89 67 77 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 68 102 73 91 105 55 169 100 92 122 99 126 78 111 57 94 71 89 85 73 66 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 61 80 189 173 118 97 100 57 169 129 130 267 189 79 163 59 187 94 149 148 75 158 68 261 121 234 105 109 174 134 80 116 119 102 161 110 77 167 141 199 122 185 260 215 100 132 123 86 161 64 117 213 84 88 133 143 56 159 71 169 129 76 75 113 83 118 115 144 140 122 116 129 85 63 132 99 121 91 64 126 77 130 163 315 93 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 103 158 157 85 213 96 87 73 112 95 195 143 103 149 113 103 74 86 65 191 98 149 94 92 160 105 63 74 74 100 96 67 94 135 97 82 81 129 203 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 72 50 146 65 65 74 71 64 82 107 83 63 55 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 14740 9660 22382 32376 13854 112 19341 28501 24636 22613 16036 16203 18369 2604 8357 20286 59442 44185 30207 81 8059 8931 7762 50748 3289 25337 14474 4554 23876 73242 94 15304 10629 14487 12560 91 8064 11309 27364 57690 130 36277 23130 15327 4936 32587 23146 12580 16048 96 24638 19452 116 52953 4007 16651 4563 7173 32031 10740 118 16316 67334 69 16097 31796 17093 50673 13762 28112 11520 53381 19368 12130 46327 7847 20891 6496 106 15875 24192 21319 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 63 7415 187 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 130 203 79 82 224 92 77 126 194 132 185 60 234 93 101 83 66 188 101 111 60 75 159 170 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 72 162 248 97 109 118 91 64 121 70 167 280 215 223 109 80 90 87 104 77 117 100 94 99 79 65 76 76 163 79 73 65 100 93 87 85 61 65 55 84 143 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 56 67 2274 19108 440 23313 21698 17984 24106 18669 6106 16752 2852 10355 15295 10444 6932 65 2621 8619 24393 3489 23305 19614 5963 23954 13881 10539 9707 6604 8272 13193 11865 16759 90 9031 22405 18851 5569 24113 16309 9821 11726 8444 24833 69 10360 2126 66 5936 5209 178 516 8228 17170 90 8624 12292 88 20295 14701 11738 132 13187 8680 20403 10765 11561 4477 9932 59 59 3294 67 23411 21201 6465 2301.9200000000 115 6465 72 61 2300.1800000000 2304.8300000000 4.6500000000 440 4676 31.0000000000 1 1 2301.9200000000 437.7540983606 61 100 437.7540983606 False False 91 71 508 233 200 348 227 211 2709 1034 62 970 109 210 121 74 484 530 468 284 68 392 187 130 98 68 430 682 289 225 119 2376 1098 353 224 119 120 103 1977 115 90 218 535 94 206 123 154 1205 177 130 312 142 129 218 108 147 66 98 71 1739 2624 6466 2323.3200000000 115 6466 15 11 2322.2900000000 2324.8000000000 2.5100000000 450 8786 1.0000000000 1 1 2323.3200000000 70.5454545454 11 60 70.5454545454 False False 68 85 75 67 66 50 66 63 77 93 66 6467 2341.9300000000 115 6467 5 5 2341.5000000000 2342.0900000000 0.5900000000 457 4621 0.8333333333 19 48 2341.8200000000 400.1470099098 5 100 532.4000000000 False False 641 534 423 763 301 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 343 59 268 240 74 108 88 67 70 135 72 119 57 86 121 96 61 88 217 360 67 166 78 124 105 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 153 163 421 362 245 306 307 265 904 463 317 164 320 197 268 477 432 305 198 243 157 268 584 152 505 203 128 423 389 286 230 172 208 389 240 213 468 487 451 405 511 629 472 77 374 185 227 386 221 335 583 239 331 173 200 151 354 197 188 333 155 483 256 656 659 372 497 152 382 159 250 311 297 395 154 305 240 181 245 528 788 235 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 456 342 120 632 241 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 65 499 1269 551 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 61 83 58 147 258 113 148 215 87 63 102 73 65 176 115 89 69 194 318 191 93 232 169 60 83 74 117 209 102 174 90 53 132 93 87 57 94 174 125 82 60 65 120 145 178 134 109 205 108 81 144 170 99 75 136 172 198 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 463 182 193 495 209 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 70 109 137 55 91 169 79 88 60 72 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 90 108 124 62 105 55 79 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 1076 914 51 68 71 516 1357 64 537 68 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 66 89 67 86 105 103 75 70 59 75 67 51 52 81 80 56 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 63 155 443 93 65 122 482 678 64 93 146 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 371 346 121 197 62 66 69 125 62 53 254 92 243 226 92 292 68 78 321 137 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 79 136 77 59 71 106 58 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 140 106 227 158 192 179 95 77 163 188 92 130 90 161 173 132 107 216 108 104 160 94 301 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 75 1339 772 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 56 211 55 61 90 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 106 68 243 179 89 80 55 88 95 82 65 72 88 83 101 117 66 51 122 70 191 81 59 80 68 67 105 71 81 76 68 120 140 89 68 79 81 175 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 72 89 55 63 116 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 81 66 71 122 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 65 60 74 68 63 169 63 67 63 107 89 82 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 6025 11404 17365 14472 2015 18129 1363 17512 20388 19121 20917 17000 9245 1827 13543 3288 12453 17369 16361 12711 6764 12071 9298 5224 7102 14193 3825 14456 20121 7308 16097 14019 5152 8719 17111 6831 14080 12544 6634 11942 17428 12008 6961 8030 19285 16295 6250 19089 3037 19985 16562 11720 16726 19266 4314 17274 5604 19206 5318 8832 1384 2951 10291 16743 3923 10049 13292 17908 15970 19351 17963 1015 12563 6520 18575 14291 13723 10986 14227 10882 4888 16540 12580 7226 18995 17486 19205 16906 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 101 60 71 85 79 129 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 67 142 110 76 265 65 130 157 63 94 68 93 74 89 150 99 87 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 155 84 91 332 156 67 356 224 178 276 59 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 84 61 64 65 127 68 131 112 72 151 129 82 113 65 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 50 153 231 205 291 168 320 386 83 140 205 211 148 192 104 257 792 209 154 298 273 161 128 211 150 358 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 72 77 93 56 84 77 87 77 53 54 105 101 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 821 564 418 1802 680 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 56 1302 825 121 162 112 56 102 235 149 104 155 68 63 133 127 828 2318 105 71 72 695 181 82 77 59 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 159 179 150 58 66 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 63 91 357 129 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 97 56 109 81 71 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 80 126 98 76 58 67 91 93 53 118 68 90 57 68 68 78 68 87 66 76 181 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 96 76 63 68 92 53 67 93 65 64 144 93 179 60 109 83 160 140 54 55 97 81 151 89 86 78 84 102 90 62 106 66 54 113 62 94 147 89 76 127 57 63 190 89 194 74 66 71 67 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 57 155 265 157 221 461 64 282 95 140 224 106 199 190 136 206 156 150 194 172 131 151 260 128 278 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 85 77 88 96 128 95 134 76 64 129 118 54 62 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 1052 4742 1520 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 322 183 166 690 227 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 97 58 104 154 60 74 58 83 50 75 65 90 75 122 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 112 66 57 116 165 76 62 174 77 67 81 69 94 52 111 134 107 117 117 108 95 67 90 99 130 97 57 50 97 102 81 162 97 115 59 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 486 168 201 736 271 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 81 51 82 62 79 65 54 54 68 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 120 106 641 174 352 123 107 190 154 86 159 230 318 61 266 130 63 224 1153 88 106 169 58 331 119 65 183 157 113 210 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 85 86 59 87 73 53 65 60 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 64 57 50 63 51 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 58 58 54 78 60 68 60 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 83 126 99 112 90 112 85 126 94 84 89 65 125 107 463 253 84 90 219 151 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 294 250 217 376 176 403 348 420 58 58 179 222 190 77 174 217 75 164 308 205 244 383 64 205 262 296 61 310 400 173 62 67 349 337 277 213 355 59 70 268 71 183 66 282 397 515 308 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 69 67 106 109 85 123 88 86 109 116 132 139 124 98 77 117 78 158 72 138 137 73 93 113 80 59 121 96 122 81 118 90 183 144 113 82 109 140 100 74 65 117 148 154 171 99 107 73 139 121 126 119 128 114 104 105 85 155 111 112 102 108 128 87 94 94 123 174 103 124 116 99 84 109 84 141 86 166 102 103 85 123 143 78 107 99 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 182 204 268 250 420 189 216 79 262 158 128 315 141 166 283 185 164 155 176 232 180 192 207 181 196 192 169 157 252 184 304 142 186 305 196 156 193 186 178 256 204 196 163 229 381 173 254 230 309 171 248 154 212 216 305 133 171 269 155 210 184 208 174 195 162 165 122 181 216 126 135 230 193 161 194 235 124 138 121 207 104 168 148 157 168 225 140 123 204 178 247 177 319 192 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 90 86 62 85 65 67 56 79 87 59 65 74 73 69 51 65 59 57 57 66 67 59 62 65 83 63 81 56 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 59 57 59 79 68 64 58 78 93 54 85 58 57 50 62 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 71 77 57 88 65 72 78 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 73 406 258 267 2288 730 368 1517 565 271 436 712 158 354 276 50 97 191 106 292 409 696 317 100 513 205 852 148 816 429 115 689 693 196 169 352 119 182 455 133 106 432 802 336 357 1108 188 83 759 94 449 280 154 441 193 666 82 662 223 652 466 164 52 1433 3366 207 341 626 1028 505 552 384 2145 127 130 382 282 244 632 88 77 258 75 535 144 816 647 872 506 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 85 76 72 91 96 98 84 55 53 85 65 89 71 71 82 58 88 60 55 74 70 104 67 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 54 56 55 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 93 135 120 63 111 70 97 87 124 84 88 115 90 92 113 66 137 101 179 114 164 130 124 78 112 109 137 148 137 91 110 156 129 94 118 173 96 79 91 211 98 74 136 174 87 85 73 136 57 114 113 151 105 128 149 214 143 78 102 116 97 99 109 135 55 78 130 86 66 103 107 145 85 114 171 383 193 155 68 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 95 200 594 122 77 82 89 97 62 61 101 81 67 83 66 100 62 120 101 125 109 60 100 83 86 193 1077 60 104 524 59 59 114 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 283 229 511 419 744 212 495 466 271 536 515 337 435 182 465 465 276 284 220 380 178 192 203 210 193 289 325 345 251 325 421 238 148 480 296 310 277 392 230 436 209 318 305 399 832 225 460 309 736 269 588 168 210 603 525 827 419 316 380 213 182 133 232 357 594 260 282 619 218 490 673 219 434 350 221 313 131 262 215 523 407 226 506 733 247 407 205 597 730 212 365 501 652 578 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 15969 17628 94 107 67 88 65 63 64 129 54 61 66 113 116 163 192 134 103 129 104 126 82 103 70 115 57 13428 24591 202 55 134 128 150 17979 127 68 82 124 83 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 1442 1545 1612 1659 2767 2191 1410 1145 2469 2704 2268 2605 1093 1386 1849 1531 1317 1737 1375 1694 1762 2460 1765 1399 1422 1836 1352 1135 2819 1561 2846 2028 1794 2676 2434 1665 1786 1902 1522 1634 1407 1305 1885 1922 2690 1450 1491 2116 1754 1676 2328 1259 2378 2068 1914 1332 2204 2239 1648 2027 1595 1397 1368 1375 1739 1378 3398 1610 2281 1566 1872 2123 1381 2038 2234 2149 1689 1651 1261 2955 1349 1136 2230 1905 1820 1598 1344 1511 1628 1682 1758 1910 2151 1784 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 1194 885 493 379 21139 3278 27629 1698 3037 8147 611 805 4481 140 1112 413 409 1145 91 323 1729 303 321 4777 4433 1012 2047 1469 6055 427 4128 7548 127 571 4624 4161 554 658 673 5202 493 768 281 302 648 639 954 1888 321 3897 5572 611 1213 1058 1415 714 215 291 179 1674 19174 2131 1114 1550 2823 4291 1304 147 4361 1119 931 3551 4595 2983 7680 2433 4966 2293 4093 321 2137 1581 1813 3305 185 854 720 2434 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 6748 8125 6825 5666 34835 17091 32878 19994 26134 18752 12827 14269 5925 1861 9119 3471 8280 5609 9851 8097 7128 2799 4011 6296 6297 25061 3395 22693 13213 7440 19848 15426 2374 7745 9807 7736 6531 2199 6846 11304 8306 12489 3557 5269 13775 7577 8164 19368 3706 25027 11775 9584 12764 14952 2314 10970 3908 4775 3320 7510 23050 18054 7319 15801 4155 9144 10802 3165 8521 10881 11614 16440 9388 6138 23388 3560 11678 9012 8407 6110 5097 3208 5337 6159 3892 10774 10191 8163 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 10812 11848 22493 19423 240456 19401 129 113936 45949 41036 23111 25074 97 48872 13019 4040 21706 6862 25295 4260 17792 26004 13538 2744 10912 14123 11250 50390 6679 40994 12403 18483 28550 16622 5165 21284 12046 15561 25743 2885 14965 19645 23492 27297 15279 20579 33730 26894 12984 27915 7474 31118 20885 27929 78 23539 30240 4592 15568 11296 11490 74 12414 18218 116410 298079 16394 18815 8304 14058 13727 8964 9114 21586 37498 133649 15735 13475 24768 3566 12139 14006 12709 20035 8354 3680 9316 13723 8924 15062 23839 12608 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 90 60 58 77 79 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 417 389 1204 981 1089 622 1229 722 416 347 240 592 1253 1075 687 666 1497 687 1111 1019 604 562 1030 594 520 1181 1299 791 228 1118 823 691 1553 211 109 1039 1179 624 1234 1225 584 620 679 519 632 1469 1103 497 944 812 439 858 154 773 1321 1019 467 449 772 414 1483 488 1076 1965 1353 794 1460 769 1028 1671 762 461 628 316 690 786 1023 358 688 589 406 1065 568 730 719 860 1138 518 780 1299 777 246 289 449 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 82 118 69 221 199 164 216 155 85 168 92 78 58 110 149 169 54 146 155 187 104 161 145 179 143 82 117 143 160 156 64 144 94 203 64 148 173 165 109 139 169 290 219 117 134 105 152 115 228 81 173 96 132 193 91 90 63 145 85 149 138 88 152 76 213 124 148 170 87 149 183 73 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 155 417 716 617 477 517 532 164 288 618 141 964 73 74 665 168 174 86 84 674 642 550 251 427 378 864 82 382 838 556 996 184 594 716 721 631 600 677 158 770 568 69 716 575 1086 661 730 678 900 565 615 121 397 352 982 363 512 306 678 629 670 630 364 685 428 175 287 422 462 306 585 369 456 164 852 336 107 635 175 604 138 108 147 477 112 242 407 135 439 619 655 345 768 138 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 268 140 579 170 628 70 746 556 144 122 93 84 576 548 81 347 259 278 426 362 339 149 137 219 422 784 275 260 102 553 109 79 545 124 63 517 496 263 212 234 860 155 292 107 147 315 219 84 154 321 134 250 53 223 287 540 103 121 535 386 292 315 465 231 640 101 338 127 1029 210 90 240 345 317 535 426 228 212 433 465 77 344 310 180 238 668 246 276 120 144 106 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 92 290 121 384 143 294 102 181 117 221 107 98 86 201 68 113 90 121 96 103 134 111 63 181 66 71 225 144 196 121 175 176 101 85 123 113 106 209 138 81 204 104 175 122 67 192 109 78 59 74 223 59 130 122 127 106 87 173 128 74 155 65 143 124 145 171 115 119 96 125 127 120 99 136 204 117 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 110 88 160 155 312 77 168 93 115 61 113 82 82 169 128 113 109 112 134 79 141 129 66 154 91 110 101 117 124 122 100 97 139 67 119 148 64 63 97 100 131 165 150 89 172 91 103 78 71 152 90 73 94 90 84 144 89 75 139 132 140 82 100 68 86 90 88 84 74 94 107 124 105 122 91 68 50 98 95 89 118 114 84 203 127 99 67 104 75 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 58 66 56 82 66 60 61 75 72 65 76 76 59 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 824 1220 1243 1611 472 1436 1809 1454 1043 1184 1668 96 145 1678 544 975 977 144 122 615 1226 679 1412 187 196 290 1477 1463 85 254 365 140 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 75 56 86 94 184 69 139 120 176 66 181 72 117 69 90 185 177 87 152 190 109 236 74 62 144 158 70 118 66 134 70 57 154 111 130 65 69 151 77 153 128 88 134 161 72 172 94 54 125 175 94 201 116 121 82 173 148 99 81 104 122 64 88 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 88 54 100 99 113 107 86 95 59 177 88 88 66 77 168 117 93 209 115 90 76 90 77 67 80 93 76 55 85 153 100 56 95 62 86 52 52 67 82 60 76 64 53 82 94 58 69 110 95 79 65 59 62 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 3556 490 7108 5386 232 1421 129 108 1619 1646 872 1206 151 131 4279 6920 1481 4131 2396 4172 928 507 2610 1514 196 2219 5714 2058 2310 2270 1886 1483 3337 2311 1081 2519 3572 1113 3259 7099 134 2410 3469 4699 551 3631 2148 975 3829 4497 1437 2243 3241 5193 3982 168 4968 1129 3151 850 2692 631 196 2326 5734 284 336 2347 1284 3211 4273 808 347 620 2134 5053 258 2820 3933 1831 535 222 587 4652 2782 3247 2011 269 4558 3426 198 738 607 623 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 54 62 83 66 66 69 99 82 81 97 76 56 71 73 82 78 74 77 60 63 62 71 95 88 62 56 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 90 73 56 90 174 176 261 66 75 115 98 82 79 67 139 61 147 136 137 164 155 112 67 148 132 122 166 86 152 131 72 98 59 153 138 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 81 75 66 104 123 194 71 122 94 88 150 155 181 147 216 156 179 118 125 67 56 54 89 52 173 192 151 74 136 95 192 184 89 155 144 61 172 87 124 127 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 69 636 171 51 73 70 59 56 61 216 177 69 106 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 696 240 1205 1623 1335 405 241 249 586 1000 968 553 1841 1772 1846 1574 2247 1498 1515 1199 494 791 707 376 1133 1946 520 2229 1751 559 181 61 729 1699 295 1773 1331 652 1256 1507 1242 1533 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 30387 29318 57512 59571 46783 45255 40611 31733 46410 35289 33351 54298 26957 25868 61968 33651 30778 38459 29566 55878 35135 36714 45757 28695 27317 44295 31893 27949 52703 38183 55568 32276 36398 48587 44832 48373 37703 39105 29921 57552 37405 29261 40783 54081 53760 55835 65210 57970 50791 37257 55250 29355 46061 49632 52626 41361 34268 40920 39375 36137 49010 49866 36266 42333 33291 42092 61300 51715 30823 31277 49197 32113 55908 30693 47374 43385 33986 40609 29603 35170 30068 27299 36406 51670 29961 44344 26921 34410 36043 38513 44903 36379 50983 38687 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 69 348 212 126 122 283 116 74 70 193 69 222 125 268 274 120 141 83 381 76 377 176 186 302 159 82 111 94 130 245 74 164 120 211 397 197 123 274 83 374 139 220 97 244 260 261 220 71 77 63 83 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 70 155 91 139 85 132 109 160 89 54 73 94 73 119 72 163 80 124 69 63 94 92 124 109 74 173 118 76 85 90 136 114 116 67 82 137 112 146 101 122 136 70 147 76 89 62 92 104 124 90 134 88 108 112 189 55 197 94 67 81 63 122 113 74 121 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 15270 74100 31886 24396 9522 147007 5245 212453 88774 112272 130203 50835 21646 6401 39211 15653 43805 74352 111274 48075 26995 48511 10800 21994 21205 153447 17936 241533 159891 34358 189504 115791 8420 22090 66767 15266 42293 43734 26492 33875 67052 154413 13905 22561 138202 43871 25017 116141 9910 65471 61544 27317 69023 101677 7118 96561 14439 93113 28415 26168 3393 8053 43874 140281 12576 17324 86508 74379 73028 82007 88243 4711 31158 17045 94635 72725 129050 18610 60035 49049 11357 50978 21804 14431 70661 91939 154845 98696 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 70 78 53 72 96 63 55 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 1876 1643 3714 3290 10336 1099 2477 5194 2068 2159 1242 2543 1899 1877 3636 2104 1820 2549 1929 3161 1566 1852 2556 1950 1300 2905 1993 1935 2553 2268 2448 1430 2579 1616 1164 2927 2697 1722 1975 3669 1317 1931 2152 2898 2419 3080 2860 2188 3390 1979 2180 1838 1522 2024 3307 2044 2235 2190 2104 1133 2676 2348 2036 3135 2460 5865 12078 2466 1644 2270 2495 1448 2516 1469 2111 2469 8293 2408 1827 1909 1519 1820 1412 2808 1651 2911 1968 1304 2417 2394 2182 1867 2513 1907 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 193 96 473 96 842 1357 621 109 581 1069 230 890 92 493 187 302 351 144 83 97 630 509 997 175 1268 1245 505 1502 81 92 136 603 773 571 202 442 99 131 446 1462 172 308 104 248 288 358 887 90 95 270 393 170 298 951 156 195 201 284 1039 127 91 268 144 92 444 248 100 253 374 268 479 805 150 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 109 193 96 179 117 156 117 320 279 598 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 128 171 76 189 112 97 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 115 179 455 231 6005 97 206 4282 117 119 116 287 151 109 394 110 73 146 73 228 122 141 164 92 127 156 128 313 64 448 179 268 157 205 243 277 70 82 211 83 82 273 273 115 384 237 258 127 221 297 152 226 302 199 156 163 122 83 155 194 153 127 119 201 5191 5573 263 207 214 210 197 404 136 131 206 3340 184 175 268 89 87 109 293 73 199 85 264 88 78 195 106 244 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 69 54 73 66 100 52 60 90 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 114 196 373 275 570 567 226 929 855 740 905 658 234 421 133 320 194 434 328 221 96 133 216 252 1540 165 1005 488 193 857 377 92 351 206 245 371 85 264 373 424 624 146 270 927 507 186 1342 98 699 364 375 353 756 86 379 148 163 211 220 135 333 244 557 125 214 372 196 445 432 539 301 372 229 821 173 402 256 270 379 114 154 199 156 141 654 1064 274 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 272 63 456 546 331 188 193 531 230 738 483 291 519 419 155 364 99 663 195 231 512 230 357 76 215 111 455 71 91 259 494 565 514 103 77 135 482 501 1045 152 191 148 75 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 149 79 98 4378 240 2597 253 263 320 171 97 127 96 129 85 76 78 307 111 84 105 112 369 117 269 247 301 283 75 106 98 122 99 114 76 85 305 85 170 110 248 255 64 151 98 167 73 149 80 105 105 2044 3186 242 71 293 183 122 145 2249 61 280 89 322 62 123 103 163 75 78 137 183 256 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 702 359 1099 1323 885 260 694 349 541 296 443 1601 1103 535 1034 256 567 409 554 1390 1228 300 686 929 697 414 287 362 133 485 370 842 940 1050 330 1058 1341 236 755 1059 804 579 1249 1363 558 1195 485 365 763 412 653 1093 721 575 886 709 611 342 403 1226 434 917 864 249 1141 1055 881 437 222 608 537 593 1594 649 479 221 638 911 371 1289 649 306 981 868 569 340 393 428 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 385 555 772 940 242 1005 264 1120 538 424 634 558 366 419 411 178 332 520 973 845 666 415 347 223 243 799 138 1384 703 215 1340 1120 716 394 643 339 497 299 258 438 1224 1476 837 1023 1101 476 145 828 519 652 669 303 846 565 514 892 219 874 258 445 210 261 631 806 703 346 1038 765 573 925 936 145 943 285 511 364 813 391 734 897 367 710 507 243 697 686 784 473 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 134 142 124 89 242 136 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 725 410 743 634 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 84 61 73 60 69 77 68 131 78 66 96 67 55 61 60 60 90 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 266 158 202 230 76 103 58 87 181 83 173 139 62 131 184 118 77 61 75 92 72 67 87 96 121 90 96 77 97 66 160 72 140 67 80 319 398 75 105 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 233 691 118 443 4595 331 2335 966 1790 1520 161 413 127 132 334 162 1202 1414 216 414 636 455 658 1798 499 2888 5881 310 2395 3094 104 777 378 122 961 581 521 457 1831 78 95 1175 171 721 1228 117 1509 686 84 270 1215 216 1477 687 139 115 165 958 363 2357 373 280 1566 1559 3040 734 480 378 645 632 1468 1068 2237 257 1990 188 381 969 62 377 735 1156 845 565 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 571 279 957 473 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 66 74 95 87 92 94 102 86 81 116 59 123 115 88 113 85 68 106 135 94 74 58 51 118 104 68 96 78 55 83 87 137 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 121 152 247 169 99 308 74 70 276 186 244 424 224 87 122 169 154 84 162 162 121 120 101 82 349 69 273 189 71 278 204 102 191 84 72 177 123 113 205 179 84 138 244 174 93 219 72 206 141 154 132 167 63 135 108 328 109 148 85 115 103 182 56 95 174 330 177 171 170 103 201 200 131 96 77 159 91 182 110 658 186 324 80 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 251 269 587 699 144 314 176 391 774 466 801 611 288 321 436 129 179 476 731 863 688 101 301 511 212 679 106 623 456 175 426 633 391 489 271 714 441 255 302 377 492 581 661 562 1012 457 120 639 485 459 653 508 564 476 475 577 256 410 297 1117 138 170 398 431 651 619 848 295 344 809 569 100 631 305 878 184 528 540 243 580 445 174 575 423 332 267 439 417 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 3087 2073 4476 6359 5010 4190 4200 2180 3876 7337 5509 378 6181 3521 9156 2032 5106 13815 10524 158 2617 5150 4325 5389 4497 6853 3337 6883 4681 3012 364 9785 2670 7204 7725 186 4416 4215 5017 3964 459 10862 3483 6837 5396 4062 335 3327 6841 11087 4074 4220 416 3665 3443 2001 7335 6480 67 11740 4130 856 7529 4521 230 1929 6891 4243 14283 7561 3384 1153 2529 10003 3035 13390 2984 252 3247 4017 181 3403 3481 2230 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 703 308 83 693 289 105 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 70 51 109 103 102 103 50 54 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 826 969 1458 1366 403 1261 2296 1803 1631 848 466 82 535 207 546 805 3666 1792 1393 71 850 253 608 3595 306 638 432 348 1175 2198 212 1239 889 1040 485 185 551 685 1043 4865 226 1524 1183 739 325 1988 102 1361 559 1427 839 1445 171 1452 260 1018 402 487 789 410 163 1144 1817 210 743 538 821 1164 656 2050 964 1788 776 692 1247 736 124 1045 300 173 1146 1089 1212 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 3515 2263 4049 6009 6918 5896 4723 3112 5008 6452 6053 352 6105 3782 8777 3081 4333 11986 9897 202 2597 5334 4435 7388 4769 8014 5168 5831 6090 5288 448 8246 3015 7597 6769 229 4204 4691 5422 3274 412 8770 3536 5344 6675 5237 394 4720 6890 9243 4227 4682 475 4023 3223 2571 5608 6254 9719 5370 745 8982 4681 336 3256 6787 3605 13839 8315 4284 1668 2413 10009 2755 10615 2942 359 3676 3971 95 4490 4573 2853 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 97 644 118 198 380 75 175 165 152 76 72 100 164 128 94 57 88 132 102 65 65 106 76 126 133 69 252 89 132 98 202 109 64 93 82 172 268 527 121 56 81 169 108 66 303 123 169 107 66 175 168 83 140 77 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 3029 1726 7288 7248 1671 2236 1116 3770 8524 3757 1893 6270 6981 1904 6818 1946 2998 2857 987 6991 5582 369 1969 3995 4332 9609 2328 4119 3244 2569 5819 2725 2447 7556 2320 4483 8624 406 4051 4532 6562 1358 3189 3784 2894 7423 1591 5935 1818 6648 6271 5801 3912 3321 2737 2622 3923 2626 3498 4851 691 1696 5609 2136 2799 4711 2784 527 1840 6183 5087 923 7088 5991 6571 1717 2468 7514 5004 7645 2132 571 5462 3311 287 2414 2156 2501 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 64 54 93 107 112 113 112 97 94 69 164 144 73 103 92 113 87 112 92 97 83 112 167 131 82 129 137 164 148 72 82 139 94 74 63 68 80 98 73 290 68 108 113 111 87 71 88 111 58 93 78 101 114 61 136 95 76 63 68 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 2465 385 177 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 292 336 350 349 619 406 320 449 541 386 381 517 300 285 328 228 154 230 255 249 336 454 255 263 320 277 239 219 550 270 639 449 254 466 440 222 185 389 187 287 337 216 312 385 589 202 292 478 279 262 478 375 463 379 331 305 302 452 213 436 215 376 324 210 211 477 528 166 397 184 154 433 418 376 325 394 336 211 182 416 330 272 417 281 342 220 245 390 312 266 407 343 439 406 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 42269 12928 51624 49180 562 3197 395 3694 12221 9265 446 1624 2382 183 1201 835 1751 20594 11112 6455 5217 209 11918 1423 724 19701 758 4277 2722 928 4789 10357 913 3738 15529 3964 1745 277 901 988 3004 8351 423 8561 546 1225 1083 21681 258 9155 1352 3550 2048 462 268 8909 696 15522 1145 2310 411 613 3543 2291 337 3073 13237 362 312 2452 3580 383 8356 3425 11216 10958 7400 4420 1144 6839 19356 287 32710 1143 378 497 561 27446 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 52 113 58 67 305 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 11337 2233 23958 17645 3779 7418 2429 7913 6342 2858 5152 31226 15594 4211 21728 10067 29591 2251 2765 11938 11481 584 9401 12561 18937 4610 12538 8609 4103 21521 13417 4222 7758 11014 3471 9515 25321 333 18116 21928 11813 2589 10934 10252 5980 27588 20695 3843 5658 7546 11511 10813 9042 6559 6094 3556 9898 2306 17242 17349 2612 4117 12810 6574 6963 12136 5549 523 1758 7762 7367 2388 15290 8532 5188 1442 2856 11025 6420 11344 7973 564 16823 14672 658 4814 3236 2418 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 2581 51 2117 58 89 88 66 69 84 70 2043 3288 59 1528 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 161 140 167 207 94 193 435 306 108 170 88 79 100 138 189 121 151 80 66 620 117 164 178 132 239 137 204 95 169 96 83 209 224 114 162 162 106 453 112 419 140 253 126 133 126 144 280 115 146 120 227 200 230 103 177 154 141 187 350 164 142 256 126 150 89 178 219 79 216 120 147 200 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 91 68 52 60 97 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 112 71 7092 76 7815 1139 3984 14841 135 92 73 62 105 4492 6226 4227 85 7428 73 60 111 82 70 96 91 4937 96 80 8440 2985 172 91 882 60 56 132 8881 75 155 6955 133 113 78 3571 127 91 96 51 75 3504 7425 66 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 177 182 80 321 343 96 314 166 244 287 58 270 66 501 311 84 76 130 324 286 71 364 73 244 248 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 421 337 479 195 12827 510 6640 737 176 129 273 588 98 67 139 69 435 107 102 122 151 136 262 330 134 242 83 505 98 227 343 82 162 561 259 133 102 227 292 84 71 365 129 360 182 504 194 252 167 437 227 343 351 58 125 77 97 267 3858 9104 88 174 332 295 72 276 273 257 543 4764 160 102 164 136 66 97 161 103 331 70 228 325 84 163 208 442 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 906 788 2380 2284 106 2751 68 4204 3339 1682 2546 3968 1736 647 2319 912 2246 1042 1432 3930 2158 320 644 1237 1569 5920 1146 5254 2648 1425 5166 2345 973 2976 1235 1942 3148 334 1562 2081 2643 2132 1261 2461 2602 3459 1036 3265 740 2676 1881 3212 1535 2336 1144 2092 959 1331 1751 1327 71 211 3042 2140 1076 2145 2089 691 1392 1828 2391 152 2942 2134 2966 825 2043 2575 1438 4394 563 499 1581 954 366 1739 2412 1217 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 267 94 55 61 80 108 65 64 56 107 61 78 87 91 74 122 134 168 71 59 63 77 115 111 74 111 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 61 66 77 51 57 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 313 144 77 96 118 286 138 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 72 139 184 449 63 364 81 173 83 109 370 181 235 63 77 118 181 167 79 175 107 194 85 132 123 173 206 248 122 209 144 77 160 123 120 253 101 126 109 125 159 131 65 111 102 105 68 111 419 307 514 70 69 136 250 128 55 104 115 210 97 79 124 76 141 60 148 122 228 163 53 80 105 62 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 84 365 872 718 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 143 209 146 276 1056 432 713 391 574 323 395 312 285 98 251 212 367 130 680 362 345 198 274 155 350 525 295 251 215 394 747 456 105 421 223 437 350 138 318 250 303 591 78 346 468 371 258 333 309 239 383 398 391 139 361 322 226 567 362 554 963 103 587 214 248 542 83 226 430 262 533 393 148 805 198 354 473 354 197 331 131 249 298 191 530 535 142 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 81 84 68 57 87 105 78 63 73 70 145 63 78 52 63 58 99 61 60 58 60 76 64 55 56 93 67 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 60 66 73 91 78 58 57 53 80 59 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 99 143 79 57 109 76 56 224 92 51 129 146 194 67 76 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 17207 17887 21887 34488 2102 12917 1078 19006 14259 12508 25479 20602 5391 462 15520 2994 5718 15517 8718 7968 5576 1049 10221 4915 6761 19220 3328 19294 13128 3566 19800 10091 1700 5498 12154 5649 9018 1210 9764 6653 19453 9499 874 3451 39720 15984 5094 13434 1971 14837 7318 6640 13711 33626 1102 6865 2510 19245 3779 8697 868 1979 6218 9149 1056 8168 8373 2857 19078 19039 18301 1162 4847 5118 10986 20470 7207 6348 7347 7717 9704 2547 20855 5181 1877 26954 30781 22124 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 92 91 90 69 109 61 70 56 77 124 151 70 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 284 305 159 221 432 149 448 514 274 328 298 298 393 366 154 61 250 247 58 198 267 85 67 125 340 495 71 161 210 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 64 85 180 70 137 131 83 63 129 66 120 153 81 87 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 60 103 56 69 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 790 781 3047 687 1017 26459 792 37457 10982 7667 40938 11832 2418 389 4408 1919 8665 1775 482 2946 1338 589 2455 1978 45759 2581 45038 25212 4110 39197 2159 349 2855 1858 2388 7053 2250 2111 3862 5900 1068 612 1335 32632 3724 3760 27461 278 13943 6443 2931 2655 21357 1839 1834 975 1068 3335 1547 429 724 2703 19511 1309 2449 1936 1937 25537 4215 12143 454 3067 2465 15474 1091 2148 3042 4212 3715 209 3192 724 1554 247 13088 22531 1940 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 1112 75 72 64 72 63 51 68 273 737 62 509 68 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 142 58 859 63 892 539 924 1269 1316 60 76 1081 232 312 161 118 513 820 85 936 1067 188 1229 328 86 187 90 59 618 774 66 128 1516 1111 180 955 110 964 283 1238 96 121 132 149 988 129 158 178 158 975 382 348 98 970 111 126 188 189 173 93 1120 1388 140 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 69 238 96 440 152 138 306 168 162 50 491 466 244 429 83 93 82 88 310 235 195 70 238 74 146 172 318 121 97 211 61 183 292 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 53 62 92 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 151 122 116 10820 175 14903 11409 16943 1010 805 13650 2994 6128 677 133 358 6010 2780 17494 8614 3783 17165 1328 403 757 7007 7739 1489 1418 15416 13617 4626 1281 499 654 11785 1449 148 4132 958 250 6444 2122 1606 12117 271 1157 119 256 1169 153 269 768 11179 18499 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 2731 545 1723 476 209 287 213 113 105 67 85 170 161 56 507 54 677 440 513 223 76 64 144 346 84 413 342 217 126 98 355 200 92 68 2384 111 275 258 157 201 195 203 1608 73 159 70 268 60 82 146 102 88 217 352 104 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 59 814 592 67 83 54 54 131 55 85 92 91 55 96 81 87 57 65 216 501 84 103 348 64 132 60 98 63 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 968 508 259 457 477 638 455 200 192 243 216 253 102 647 232 298 124 224 533 197 454 477 141 570 2385 189 112 409 97 293 318 161 499 256 753 202 263 932 848 197 131 110 616 1991 125 95 246 114 211 616 186 351 305 1240 1477 231 153 294 448 221 1323 2164 440 191 186 77 114 701 717 159 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 73 70 95 99 71 100 95 56 53 71 78 132 70 83 68 66 63 57 61 80 83 61 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 3107 4372 2010 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 2971 4097 4088 290 239482 77 307194 67272 141231 301855 21361 8634 485 31475 11754 22223 16775 175 6236 7527 3033 7251 8515 178473 10512 358480 324692 18564 314738 9246 227 7357 9048 14067 13377 12294 10190 19046 18524 369 310 838 132131 6274 25079 239921 357 152509 32820 2648 14540 101144 4129 3197 1180 2643 5397 5693 116 13810 216346 2120 13270 4700 6927 301141 33361 40101 20307 18793 128671 7250 3623 17140 31814 6847 252 22004 1246 3350 77 87073 125729 10291 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 90 71 123 73 66 65 74 56 91 95 67 63 83 75 64 169 59 57 59 71 58 57 90 92 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 123 62 294 143 193 130 52 81 104 123 58 266 71 84 250 212 115 148 369 169 125 355 106 195 69 99 244 101 137 104 114 63 67 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 140 154 74 88 2106 355 1788 356 325 269 354 84 86 121 141 204 184 99 109 132 209 139 183 359 104 138 145 348 78 306 343 136 395 133 139 134 152 227 153 495 168 131 117 176 184 53 335 106 121 328 132 249 140 161 212 321 214 157 84 98 245 141 1516 2412 63 399 418 150 197 404 303 172 214 1276 124 147 415 142 82 157 205 180 166 227 617 145 85 604 268 304 154 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 193 68 379 265 254 341 186 190 60 322 102 101 367 265 105 58 111 183 89 646 64 252 101 169 93 72 621 87 328 136 80 98 87 375 114 196 106 344 240 125 100 498 767 194 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 925 690 1235 1452 290 975 221 173 1458 1051 887 875 107 1916 733 235 1443 367 806 635 1089 1096 711 906 457 791 711 1661 340 1280 1099 495 1528 1028 567 699 402 898 1252 754 931 732 1344 1398 376 611 1520 1606 487 1201 680 1156 722 738 128 1097 1103 559 847 335 951 73 482 1031 234 239 947 854 671 1110 574 1053 1061 1167 1120 116 856 836 810 653 131 1051 1001 819 1058 604 1042 1126 680 1119 1037 1483 844 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 557 375 422 580 272 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 155 77 346 195 227 195 60 59 171 253 104 92 56 381 218 157 346 347 59 68 69 128 239 572 86 253 122 184 455 156 300 80 166 96 316 175 269 144 199 130 109 164 66 104 384 664 150 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 75 65 11258 5173 135 192 152 417 72 66 69 132 64 61 89 65 278 79 192 115 109 134 88 99 127 97 110 150 92 242 69 271 141 104 124 69 300 72 159 3222 8354 68 133 68 190 208 66 70 4120 124 62 452 91 55 95 57 84 131 209 324 146 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 122 62 75 84 64 69 63 99 94 149 65 56 60 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 5415 3334 153 80 110 93 187 115 94 97 81 107 69 118 77 77 111 158 144 80 62 65 54 118 2942 5555 101 78 3849 87 66 74 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 77 119 185 113 162 292 181 99 133 157 100 76 82 215 154 126 197 179 124 72 93 102 212 186 439 176 174 74 103 118 150 334 79 69 143 86 90 266 316 169 125 112 101 127 68 64 57 319 540 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 628 311 155 393 233 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 67 292 190 193 626 153 517 619 474 496 752 289 121 166 161 134 364 260 257 171 219 109 95 160 677 85 332 215 263 690 477 202 343 171 233 168 251 177 264 391 326 329 184 655 267 86 671 260 330 273 264 197 653 231 201 522 51 79 138 322 808 116 183 518 217 151 409 537 293 324 377 229 241 777 438 225 236 294 183 75 248 209 105 360 581 949 370 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 950 826 591 888 597 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 76 124 82 62 98 64 109 76 61 79 123 80 70 126 54 111 160 81 60 77 79 60 72 53 117 88 165 80 59 83 136 71 190 64 57 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 159 85 64 87 134 70 349 263 243 68 98 71 88 142 325 111 337 78 123 174 397 355 91 81 67 85 73 81 54 147 273 99 604 147 91 248 85 175 91 115 399 209 88 278 127 98 92 101 83 97 221 304 218 188 90 266 206 92 69 61 84 95 381 623 163 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 92 243 190 318 95 175 150 57 55 87 645 481 167 72 61 113 157 92 154 72 135 123 59 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 356 167 167 69 92 62 112 143 72 62 271 377 128 208 70 538 74 187 127 60 131 57 482 63 146 332 65 81 143 104 127 72 107 105 232 146 64 78 96 465 723 142 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 81 61 72 3135 1529 183 261 171 283 122 65 74 68 166 67 87 71 110 64 75 282 95 207 139 125 128 75 146 77 142 70 141 148 204 197 82 255 103 301 114 167 133 146 96 305 120 78 197 62 1955 2424 63 195 144 83 239 246 119 85 1302 108 109 393 158 103 106 96 71 174 85 202 228 398 191 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 69 80 58 136 91 53 60 90 108 65 86 74 93 84 222 84 111 75 81 56 71 113 77 93 178 63 180 65 80 68 53 117 98 125 60 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 330 217 564 543 95748 188 59907 145 180 142 78 93 195 97 103 149 333 88 231 230 74 303 77 91 279 85 220 184 108 138 97 114 238 259 203 178 69 64 71 108 149 154 159 71 99 67 146 103 191 226 85 69 188 68 86 349 110 132 54676 91789 178 259 161 181 85 59 54 96 56535 264 238 265 297 83 166 124 191 426 84 636 102 76 91 357 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 219 1741 825 558 659 212 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 8612 4154 17142 13651 3190 3657 2387 3073 9531 4364 3346 27908 15725 6482 22260 6870 11361 3164 20705 22746 18150 2900 9279 17859 15320 8295 6804 5769 2741 10881 6810 19396 10259 20389 3494 21757 25111 1268 17261 20458 7121 17233 13230 25859 3237 27391 10860 7684 10622 10119 6168 22482 7440 2684 10991 21167 8565 4017 9047 18526 1700 4233 20380 3097 12091 21442 25056 2178 2114 9628 4397 2297 24948 18074 9615 3369 18997 23617 6193 23000 4861 1896 16583 12465 3586 2782 2071 3116 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 13343 43517 23728 25753 944 26504 958 24181 29328 29255 23780 31563 20790 797 20196 10858 21730 41487 38503 38607 29332 39983 9855 17356 12146 23978 9750 23626 25093 18972 23685 35344 1829 17004 41585 14065 22067 39422 20231 19367 25575 37671 2257 32126 23892 33181 16776 25424 1339 37391 29178 16865 29698 24056 1507 44858 7972 37861 14988 17000 263 919 32397 29086 1471 14058 39483 42473 29330 28922 25963 530 41079 13546 29014 41743 43740 17936 38357 37947 6285 46511 16156 13421 45576 27594 23549 27001 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 40774 37394 29060 36575 41321 30628 30683 39461 37589 40146 31754 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 22501 22607 21298 25670 17920 22780 15487 25054 5389 21490 14819 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 72 79 94 95 112 71 59 145 188 69 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 373 65 91 77 65 70 177 78 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 536 359 94 98 74 55 67 58 64 118 55 92 83 73 59 62 798 120 70 336 79 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 1041 4877 2547 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 675 478 674 767 15762 368 5173 1237 1031 1266 689 1107 554 216 595 162 544 270 811 813 765 650 390 366 347 2738 210 736 417 170 1670 1965 456 428 235 274 837 389 413 370 1068 1149 379 692 952 818 352 1184 457 1784 429 418 922 1173 513 731 247 789 134 363 1594 9670 1031 164 376 527 799 1194 946 733 663 4557 1077 536 644 573 474 659 357 991 171 771 536 189 648 1422 1936 596 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 76 77 70 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 239 309 828 369 2423 394 1645 2508 12258 8555 4600 6581 430 139 2822 198 430 404 81 96 102 99 486 197 1761 12663 191 837 399 311 2177 375 310 402 275 270 587 109 2030 2347 899 84 302 79 7724 4345 360 3655 231 10698 619 287 889 8522 342 109 158 354 234 589 1359 1678 78 315 169 504 218 234 2769 1110 589 638 122 314 9914 224 94 403 524 136 224 243 552 340 227 5747 6960 425 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 177 221 217 331 912 1067 364 391 593 543 250 441 167 320 266 760 542 373 87 88 312 165 740 173 1361 1012 240 1177 748 225 156 241 457 112 338 199 541 996 76 272 898 524 270 532 73 378 293 232 481 788 78 640 146 288 200 272 430 591 69 306 632 149 489 678 772 315 231 304 234 656 264 360 517 116 124 214 244 147 687 1019 331 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 145 253 663 189 1919 255 1555 2058 11501 7810 5086 6021 282 128 2383 124 335 340 52 106 466 99 1644 10962 115 645 291 221 1716 231 259 291 199 159 357 1819 2127 670 226 7323 3654 247 3531 175 9901 568 177 680 7493 330 70 91 242 155 412 1329 2255 193 170 386 144 156 2301 969 429 983 70 210 9664 175 289 484 69 181 176 405 222 163 5259 6132 323 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 140 123 218 32357 91 27743 159 115 162 193 119 62 99 119 135 126 112 67 56 309 158 88 272 322 110 71 56 56 142 83 67 62 167 126 72 99 142 168 59 168 103 276 114 83 126 143 73 125 96 57 22772 38946 194 73 73 97 300 147 109 111 16479 237 131 68 80 81 116 204 171 102 57 93 186 272 68 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 1038 1326 616 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 240 309 609 338 4271 875 2662 1575 9222 6731 2036 5264 201 114 2086 127 182 258 104 84 66 255 297 236 911 9425 70 1390 873 99 1418 377 342 152 86 180 376 243 1424 1068 716 78 216 4472 2754 172 2082 350 8112 310 112 795 5132 374 65 311 77 692 2905 4689 51 802 430 345 154 526 1860 447 662 1894 65 5665 167 74 84 401 76 129 553 472 160 488 4127 4541 357 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 408 208 739 1044 1666 2349 1016 714 14314 13607 1226 8895 365 748 395 437 464 279 358 594 5631 2818 338 2716 1846 574 2484 463 80 492 428 486 1278 6122 7296 1962 560 405 14638 11236 595 4581 832 1767 381 1402 13421 448 432 1089 512 1023 761 1465 387 276 185 6604 2482 1797 1000 554 792 323 195 708 1173 550 414 114 558 414 10430 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 569 409 69 150 80 432 501 64 240 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 300 340 422 72 500 262 1426 340 120 69 64 71 80 173 455 324 99 80 86 204 147 133 184 870 366 393 316 232 205 234 141 99 426 181 65 91 193 229 131 66 145 81 83 134 105 1804 69 121 63 261 257 94 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 460 293 212 1009 784 163 637 263 1005 187 180 66 549 302 207 77 913 65 656 69 356 491 235 52 229 468 99 472 503 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 70 53 85 79 79 50 59 62 73 116 72 61 89 66 60 69 86 81 78 77 86 73 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 58 60 259 100 303 402 97 61 275 83 60 75 113 105 83 156 106 90 118 97 64 143 74 127 116 59 92 61 96 109 101 109 70 70 96 256 437 133 94 106 69 207 170 84 328 92 139 70 70 59 134 151 111 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 212 430 443 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 206 208 348 288 781 278 624 316 466 402 324 381 183 344 80 175 355 414 253 147 308 114 697 362 266 88 375 362 132 68 216 553 100 187 132 686 373 190 545 382 73 509 438 231 131 614 456 236 124 196 70 317 340 667 256 128 164 350 136 319 631 656 318 262 153 320 178 245 177 345 356 94 119 268 222 59 354 551 244 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 142 70 318 160 1388 142 99 128 224 276 59 87 112 106 78 447 136 259 120 190 176 115 277 68 73 107 72 1316 57 70 54 193 189 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 68 123 54 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 87 152 55 155 210 149 943 98 63 100 232 144 74 61 70 427 72 143 126 129 103 133 197 79 176 73 80 84 962 77 116 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 209 198 687 262 320 231 256 450 331 204 85 144 257 289 142 253 160 120 208 181 487 57 110 75 325 264 184 332 296 128 157 131 214 324 267 118 236 282 217 319 75 268 77 330 299 265 269 333 124 113 53 240 75 356 106 161 77 251 245 186 205 495 185 335 235 53 266 434 212 84 139 231 132 327 386 242 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 1632 4351 3862 2597 797 11346 789 16132 17289 12770 11434 3113 4422 222 2285 1839 3023 5684 12054 3477 2164 2497 1766 1925 1322 25452 1477 19642 11976 3353 17586 13468 769 1645 6111 1545 4192 2074 2279 1946 8915 11048 814 2051 12648 3476 2777 14382 430 14430 8505 1509 10837 10364 490 7134 1115 7037 1988 4038 152 670 2949 10097 393 1581 10271 5645 5240 10098 8178 157 3448 1481 15339 5766 8069 1855 7628 2835 763 3122 1776 1656 5369 8426 13122 7817 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 297 187 332 392 1852 248 1397 74 111 77 145 206 279 206 249 108 295 78 71 119 252 154 128 213 76 230 174 177 139 73 81 465 154 146 114 118 60 74 185 170 262 95 119 160 108 1280 2403 125 146 182 191 277 1092 174 88 190 407 132 173 433 75 481 117 82 149 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 142 54 173 52 62 78 66 118 63 81 100 73 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 285 606 267 225 544 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 105 99 295 144 511 948 227 123 133 691 115 159 81 129 153 146 211 111 83 232 199 165 139 105 1460 886 225 107 116 123 73 264 74 133 119 123 115 168 138 227 1014 90 69 209 61 393 182 102 87 78 199 189 111 247 136 312 173 987 131 333 117 67 296 140 148 259 150 113 218 192 103 197 182 191 152 202 82 87 121 133 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 62 61 52 73 64 64 92 68 79 66 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 68 102 110 115 87 186 148 108 117 76 66 62 137 173 114 53 315 119 92 58 124 165 50 75 74 122 80 69 95 178 98 127 117 199 180 76 83 105 121 97 89 93 123 93 106 63 82 138 121 119 75 165 54 116 71 88 172 78 61 67 118 124 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 1209 2979 1114 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 209 79 96 295 467 341 291 774 103 70 105 233 276 112 81 130 61 61 501 615 402 466 283 59 422 93 132 68 406 234 98 676 88 406 241 361 72 318 551 220 269 86 406 267 295 300 429 405 119 370 243 275 259 102 216 58 119 370 563 345 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 85 451 321 139 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 523 556 499 715 1927 518 892 651 515 420 384 446 255 365 218 199 386 1332 802 542 164 228 493 84 1032 141 785 423 211 850 1263 62 154 154 244 801 225 212 127 609 1656 396 444 365 314 570 104 439 258 183 647 420 752 85 547 185 463 1955 1600 455 142 239 945 249 545 632 691 869 390 258 257 505 854 233 362 851 180 515 535 344 268 401 779 501 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 56 53 92 139 165 66 66 536 206 162 101 80 243 69 55 892 215 131 113 80 447 59 217 82 480 64 244 738 212 101 120 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 210 262 167 332 91 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 570 211 889 513 230 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 255 367 979 748 1485 468 413 853 397 525 306 862 160 168 771 297 192 352 231 769 566 434 352 452 295 722 217 437 939 556 861 270 515 738 482 519 481 634 321 932 473 304 686 692 803 595 709 737 852 507 553 184 465 551 903 357 493 344 534 499 572 556 338 561 471 829 1252 588 467 295 533 373 550 246 808 401 455 642 276 569 297 169 269 552 250 356 418 169 520 598 384 467 835 315 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 89 110 80 288 130 72 193 166 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 18919 27244 37978 37203 12529 4769 11667 6461 7064 4789 6758 4858 3711 437 3178 1125 2811 31809 5683 4217 2534 1453 13528 4075 2178 10235 1204 8123 3743 2331 7116 4856 1059 2632 35285 2355 6120 1416 2224 3200 6305 5458 1351 3699 6676 4559 2027 6249 576 7037 5034 3061 4727 5357 831 3195 2452 37811 1678 3850 4577 14581 2985 3550 687 2747 4060 3974 3050 6060 4266 11632 3738 2023 6074 38427 3133 3274 3899 3796 18407 1686 28422 3313 5350 5134 7098 36453 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 74 88 105 123 658 80 329 342 296 238 140 225 67 149 97 85 135 141 85 68 88 396 158 73 321 192 116 125 181 69 100 114 151 130 102 187 201 67 280 245 56 108 134 221 108 124 81 165 652 107 224 112 133 187 133 229 140 113 205 85 103 134 95 134 228 120 115 216 373 101 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 508 448 405 823 384 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 620 423 606 200 121 426 193 348 77 451 406 68 122 388 211 318 131 200 78 344 100 222 517 243 472 66 304 395 157 196 343 297 109 489 146 75 312 382 518 307 339 431 466 214 290 192 240 494 292 149 213 190 219 230 361 267 355 617 254 200 218 226 197 297 384 136 191 273 76 300 85 293 122 159 169 56 298 296 337 299 489 82 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 92 137 225 334 446 209 720 1116 904 866 400 182 347 57 213 141 960 816 574 195 195 1701 108 755 494 190 751 945 681 114 641 125 195 290 469 1063 758 722 345 132 1226 976 288 781 403 663 725 105 157 153 234 248 510 651 427 661 898 445 383 410 217 888 604 1085 97 759 756 301 788 64 180 74 559 806 215 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 4461 3390 8854 13364 6970 12274 47360 40264 14541 6191 4121 5070 1134 3545 7067 43380 32853 23415 3855 6305 2697 53758 1317 13702 7491 2165 12033 39523 30100 6152 26431 1778 61 2639 3936 19285 47900 31966 13279 5972 1974 49315 39077 6339 31247 18124 11579 31640 2860 8596 2130 8814 80 26165 6125 24199 38662 6670 10962 13002 39575 24518 44603 5521 31449 32383 13516 32814 4030 9502 1016 53 8806 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 89 63 68 91 116 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 51 75 89 156 120 102 617 303 274 68 119 100 85 141 187 190 119 157 161 71 67 142 220 106 156 111 551 309 109 97 89 78 81 403 86 59 59 105 70 147 272 86 83 88 104 74 69 57 110 352 622 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 74 62 58 68 56 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 64 68 209 112 520 68 907 108 118 223 155 74 147 86 191 231 88 76 240 87 933 853 196 809 177 168 60 77 62 82 92 276 153 154 188 164 121 159 252 154 162 94 140 72 223 111 512 106 147 108 188 365 86 105 74 136 183 175 211 87 141 126 124 159 199 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 64 126 65 168 137 122 161 104 60 59 64 67 244 170 117 187 58 71 58 78 79 175 92 162 108 79 86 158 326 85 75 63 105 96 61 81 130 76 87 98 129 198 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 665 74 1345 93 93 95 71 69 60 152 98 69 105 69 62 61 80 90 81 90 78 93 69 388 807 2355 75 55 54 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 113 79 76 93 71 67 253 141 96 89 67 55 153 63 166 75 123 72 60 91 115 81 128 55 98 212 148 83 58 106 154 54 55 70 104 68 62 91 92 66 73 72 85 92 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 81 56 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 213 310 252 176 385 211 170 114 193 163 108 101 407 331 198 73 305 217 156 129 63 93 159 116 220 115 378 190 266 196 111 178 80 320 169 68 60 129 170 128 182 207 105 75 180 96 221 148 156 63 153 53 271 386 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 106 180 113 67 304 119 113 65 108 99 81 177 162 116 56 163 94 58 56 74 108 79 128 256 119 129 89 85 224 110 107 75 72 133 83 73 132 58 83 98 69 71 191 295 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 2118 1552 2711 4651 2096 747 3090 3986 3817 2854 2398 2345 217 2668 488 1445 2851 7869 6027 4246 304 1340 1347 1370 6246 981 3252 2254 1107 3271 9781 732 2287 1829 2251 1838 624 1261 1765 3744 7189 873 5141 3343 2198 1180 4500 238 3379 1903 2251 356 3560 2795 802 7096 1035 2584 307 1069 1419 874 4400 1761 550 2572 8674 652 2428 3903 2537 122 6381 2063 3988 1778 7089 2878 1815 6115 1337 325 3016 1283 470 2409 3233 2882 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 185 132 38990 1044 150 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 818 142 606 208 78 62 180 113 51 124 171 120 185 60 64 201 95 91 64 69 156 2270 102 101 60 154 77 144 189 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 52 124 196 85 58 58 66 80 96 202 154 195 83 63 79 86 54 73 53 61 57 135 74 74 68 65 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 68 69 161 142 1733 34216 566 43104 38960 32215 45570 33949 10824 73 29825 5005 18717 91 27274 18001 12558 122 93 4459 15307 47892 6022 43637 36425 10571 45728 24974 125 18673 66 17151 11254 95 15105 24116 21478 30431 185 16483 44544 34790 9872 44041 75 29900 17543 21145 14955 42564 85 18235 3714 102 10589 9355 239 846 14840 30264 158 15079 21913 170 36554 26315 20946 177 23122 15651 36741 79 19278 21246 7771 17831 125 116 66 5825 120 42937 40507 56 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 67 102 112 1097 268 703 386 336 256 3318 1276 79 1122 111 64 211 119 86 85 539 562 531 246 93 386 163 131 121 84 517 836 245 255 144 2884 1322 82 354 248 120 131 123 2421 64 142 80 153 605 1282 113 250 114 157 1431 152 150 547 164 147 301 152 156 76 121 60 114 2044 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 70 69 62 204 323 126 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 375 318 246 461 196 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 187 80 143 142 124 86 173 120 62 67 102 83 98 157 140 74 127 83 58 67 87 81 180 143 96 61 60 86 53 143 192 59 66 60 89 55 74 69 123 66 154 183 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 337 322 944 826 550 676 697 593 2116 1120 779 365 769 113 472 649 1036 1006 690 463 512 398 594 1285 216 1183 475 270 976 950 664 535 378 490 836 514 529 1070 995 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2414.6800000000 0.3000000000 481 4532 0.4444444444 4 45 2414.5400000000 885.8148924857 5 100 1060.4000000000 False False 1556 780 620 1705 641 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 971 343 1418 555 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 73 75 69 66 64 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 73 250 328 184 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 86 59 124 98 132 115 110 106 69 59 89 61 78 114 64 147 152 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 116 61 80 69 159 53 102 99 71 84 71 107 70 51 58 100 107 66 66 94 77 69 54 88 127 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 108 87 251 201 58 108 76 66 96 89 78 97 97 62 114 137 60 76 126 59 152 70 90 71 61 69 91 73 111 82 157 74 87 62 72 132 65 63 101 71 98 93 163 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 373 404 2750 1352 2797 631 1454 1031 815 756 516 2508 296 189 1564 478 262 675 282 1524 1329 902 788 598 371 2223 439 643 2722 1304 2607 557 834 1924 801 1156 919 1415 458 2486 1342 355 1645 1336 2413 1208 1390 1514 2224 1244 953 353 769 1042 2474 538 893 723 1315 1172 1088 1164 485 978 780 998 2341 1132 603 766 964 650 1509 448 2045 769 589 1489 488 1047 397 200 531 1168 430 791 542 519 929 1355 921 832 2357 680 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 5555 10338 15694 13374 1998 16888 1339 15711 19026 17975 18729 15407 8425 1742 12432 3103 11343 16125 16023 11709 6501 11216 8498 4937 6742 13309 3647 13934 17600 6814 14949 13426 4817 8001 15325 6480 13031 11406 6183 10627 15761 11049 6317 7242 17289 15111 5865 17814 2810 18145 15266 11009 15368 18246 4023 17045 5136 17551 5003 8143 1291 2704 9112 15809 3597 9197 12521 16788 14706 18332 16684 997 11503 6120 16752 13189 11585 10134 13282 10108 4629 15241 11595 6704 17438 15935 17312 15580 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 391 263 55 163 201 370 225 276 205 336 186 222 531 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 88 68 129 87 103 67 107 67 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 52 138 70 84 243 133 90 314 78 160 179 223 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 119 139 68 211 112 73 220 239 65 113 70 175 89 124 55 58 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 88 119 124 182 90 159 186 78 138 112 94 128 74 138 753 117 62 161 163 85 130 72 186 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 796 560 413 1808 674 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 96 1870 90 1229 167 216 188 73 116 85 58 74 322 213 133 173 96 63 68 93 78 61 88 115 94 58 176 193 64 78 76 93 1199 3155 68 109 107 100 124 1009 72 247 64 109 68 62 90 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 68 56 379 140 145 126 377 323 97 91 108 145 70 95 206 297 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 64 70 131 149 70 59 97 107 271 195 104 129 86 74 139 141 106 127 139 129 146 129 100 118 166 103 171 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 215 147 118 420 182 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 615 4858 2456 6188 2412 1509 1596 968 923 4791 521 449 2921 739 464 1298 560 2476 2565 1372 1335 3877 801 712 5251 2438 5425 1017 1348 3787 1274 1871 1390 2193 878 4391 2307 525 2922 2462 4354 2533 2130 2533 4225 2228 1456 630 1039 1704 4606 949 1246 1175 2338 2178 1930 1783 797 1265 1012 1812 5409 1917 653 971 1425 993 2958 880 3880 1411 1129 2907 884 1534 721 460 995 2064 693 1497 986 1421 2143 1317 1116 4628 1256 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 123 169 265 396 344 467 139 205 315 283 155 284 177 388 307 182 454 412 179 137 455 227 566 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 604 250 309 841 244 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 116 165 89 100 249 108 77 125 104 106 84 70 161 120 92 66 89 150 73 116 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 2105 9087 3061 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 676 352 354 1502 506 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 62 72 73 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 68 205 82 234 355 260 119 136 232 96 102 141 133 226 197 140 188 229 145 111 320 174 307 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 147 102 67 58 196 210 119 100 83 241 63 93 107 86 77 120 156 71 77 103 133 97 173 168 129 170 164 72 68 59 160 122 92 60 144 115 65 73 237 127 118 85 197 55 132 83 223 131 72 59 177 88 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 81 104 294 130 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 133 87 619 148 91 366 115 118 113 94 178 85 190 163 120 311 329 126 221 1060 92 128 170 323 132 62 191 139 107 246 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 117 118 123 130 149 140 146 102 118 83 155 103 125 165 179 82 81 169 112 140 262 191 157 134 124 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 14631 12255 10287 17655 1863 10230 2421 1359 20155 3319 800 15198 1764 1622 19595 2726 2526 2701 10668 11062 9448 2913 3343 2463 2801 7855 2371 11468 3996 8182 14586 9246 11863 17744 1326 1991 3460 8251 2522 3055 2378 13061 13535 2024 3346 1817 2214 14541 19158 10164 1615 2252 1690 1496 3577 877 3010 17724 2666 2470 1608 16901 645 12982 2715 727 676 1681 11125 2625 1768 2422 2289 17415 3220 2839 1549 2621 2189 2709 13441 1863 2612 2009 1544 3313 9214 2825 13079 2440 3702 18456 23282 15627 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 163 70 191 298 1840 92 1063 73 130 85 375 317 136 303 120 134 82 252 189 136 322 193 67 56 179 124 161 261 336 371 138 284 220 60 204 185 265 111 87 189 118 223 210 201 88 156 128 195 97 229 489 953 1896 157 201 255 76 84 112 115 1379 192 179 141 111 251 65 228 228 72 310 267 60 77 79 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 86 69 68 68 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 284 177 349 563 654 229 151 227 413 398 317 579 123 497 283 313 247 326 352 139 330 300 258 147 282 262 340 526 367 404 221 240 214 286 329 421 297 318 240 264 238 423 308 363 453 394 303 443 356 233 164 213 218 507 88 356 554 490 247 310 269 88 522 440 215 987 275 286 507 326 82 533 322 260 163 379 418 195 410 392 69 238 436 325 360 412 513 390 275 358 252 483 407 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 72 1096 110 66 56 90 70 53 65 73 57 64 75 65 86 80 59 69 65 94 64 63 65 83 59 60 57 58 81 63 62 64 93 67 72 60 61 61 51 57 69 69 64 56 130 75 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 439 699 275 652 679 633 543 1098 449 774 320 460 500 326 559 550 374 461 362 758 496 987 672 800 718 683 593 679 662 852 307 363 787 760 861 471 667 703 639 605 845 527 502 483 1052 394 660 687 917 481 478 231 398 347 701 355 641 586 901 528 651 722 397 1157 737 680 340 647 720 461 577 435 457 667 359 309 652 436 784 410 377 322 335 537 418 814 390 614 956 1926 909 842 383 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 62 75 240 149 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 671 1270 1872 1551 1976 1225 351 802 1316 1366 794 1524 129 120 1662 1535 1459 1132 1233 1323 1047 1429 1771 1602 1298 1209 386 1185 1792 1125 437 1386 1255 1062 973 1381 1929 919 1434 2065 1273 1324 1368 1588 1947 1413 1812 1367 1869 823 1825 227 786 468 1843 209 1774 1832 1211 1380 1244 984 333 1440 1332 1308 2682 666 1536 1598 512 1649 1541 1178 1439 2103 1261 1429 1003 1864 1132 178 1329 449 1562 1676 1271 1301 1731 1864 1635 1213 1685 1295 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 55 59 59 73 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 118 109 89 84 75 80 84 65 138 59 100 95 208 79 63 78 56 62 164 112 51 132 109 115 82 84 90 109 66 80 92 140 195 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 70 62 340 5470 57 128 5503 186 520 286 273 105 112 284 451 522 754 70 228 57 669 671 567 414 234 472 65 881 120 214 154 203 520 711 753 119 352 963 322 65 191 987 593 628 982 169 172 168 666 671 548 688 787 127 591 156 289 598 739 163 105 157 540 4138 7472 1053 63 493 605 560 860 828 886 5821 775 354 466 118 592 660 405 891 309 116 534 542 83 179 126 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 132 152 276 282 386 173 96 352 366 258 174 329 111 146 320 114 179 105 288 158 311 197 62 56 300 74 105 342 182 351 164 309 407 185 142 287 230 306 93 154 184 234 311 201 244 301 286 142 206 63 193 193 285 148 226 295 127 148 178 156 136 328 102 213 498 99 222 115 104 207 215 242 281 245 75 214 139 106 124 111 232 127 118 209 88 208 308 296 196 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 167 2624 380 57 3398 184 363 936 94 119 509 116 72 130 213 539 460 93 218 192 697 486 845 82 393 455 67 91 615 71 90 114 214 459 510 127 160 74 75 59 203 2320 220 142 208 303 486 154 346 139 88 413 454 320 891 113 532 289 441 231 115 191 369 147 54 254 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 1055 1215 2098 1470 28696 2145 169 14169 5021 4598 2637 2609 118 95 5049 1365 314 2273 682 2605 438 1791 2227 1339 352 1117 1584 1170 5768 740 4627 1566 1911 3091 1981 398 2209 1242 1648 2168 378 1510 2131 2342 2383 1165 1714 3619 2310 1419 3067 692 3478 2367 2604 111 2521 3025 424 1611 1062 911 88 912 1901 14502 35566 1754 2080 970 1464 1446 587 968 2156 3837 16557 1657 1455 2818 315 183 1240 1505 1340 1518 883 420 932 1540 636 1516 2150 1283 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 564 541 1582 1339 1484 835 1790 963 586 543 308 794 1735 1639 999 894 1972 1041 1537 1524 883 821 1488 777 697 1631 1760 1124 267 1439 1051 957 2160 249 169 1468 1590 887 1736 1705 758 883 937 705 808 2009 1541 768 1327 1167 607 1158 200 1093 1845 1403 611 581 1108 566 2000 646 1486 2557 1857 1051 2024 1104 1396 2371 977 644 790 420 908 1102 1383 462 989 758 505 1428 782 1060 942 1222 1566 674 1042 1720 1073 308 383 611 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 719 304 54 65 130 66 142 93 127 299 684 189 69 354 69 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 167 886 338 92 85 79 133 83 68 69 80 223 705 55 52 363 73 70 77 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 135 263 207 69 94 93 77 107 145 233 326 205 67 190 101 80 135 60 192 146 78 169 71 279 114 73 178 177 91 144 69 57 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 179 56 59 65 71 61 62 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 879 676 1237 411 1292 333 1946 1470 106 71 185 248 1670 1574 214 915 666 838 1237 709 1253 115 449 731 1169 1747 704 785 133 1680 138 408 1147 173 349 1286 1135 656 598 567 2615 536 981 241 640 438 167 279 1217 176 743 143 539 542 1561 336 1541 208 992 751 1329 880 622 1548 318 1072 235 3007 846 136 576 1039 883 133 1509 1346 666 308 1165 1363 262 1186 859 430 707 1844 768 790 157 386 111 406 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 62 75 59 128 80 102 65 115 79 82 83 102 66 54 65 73 73 61 89 67 84 65 71 84 86 60 96 225 56 91 93 101 162 60 110 109 76 67 57 50 117 73 73 63 101 61 94 95 64 70 95 59 91 86 79 138 80 56 111 68 91 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 339 207 177 500 650 322 325 600 326 304 193 317 190 185 238 165 262 191 203 288 133 123 97 169 117 281 178 366 264 89 596 314 194 141 156 163 172 149 258 147 368 170 173 250 209 364 221 246 241 270 175 180 285 275 201 195 127 217 286 209 488 307 122 274 208 133 267 122 197 213 282 284 211 136 194 182 65 171 93 188 260 175 215 291 169 261 226 255 313 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 60 75 65 99 69 63 67 61 74 75 104 72 78 68 94 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 100 108 115 81 70 115 75 96 121 64 80 85 130 113 196 77 57 133 85 75 142 78 107 75 65 118 80 63 128 69 72 115 55 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 105 235 73 93 21417 62 80 15268 240 174 141 78 87 70 106 88 66 96 206 89 120 111 94 117 68 215 60 126 72 201 162 95 90 157 148 123 68 74 168 179 63 56 112 63 76 178 215 148 174 55 63 194 142 62 182 83 108 98 69 166 13992 10717 168 113 96 144 160 133 95 223 171 6462 325 139 262 62 147 113 197 77 224 109 115 128 103 81 104 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 77 65 88 62 65 118 111 138 110 57 95 58 73 51 61 79 74 73 55 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 90 69 70 149 76 73 74 72 74 56 55 61 117 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 57 1187 94 1623 1729 2294 590 68 2018 2477 1967 1583 1584 2436 125 186 2296 702 1256 1356 197 139 798 1678 1016 2084 271 230 345 2153 2151 161 277 443 184 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 303 151 82 70 56 69 82 69 77 96 53 53 62 112 52 62 77 58 66 67 299 79 218 56 58 62 63 108 63 61 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 74 474 154 131 196 78 154 154 215 96 222 146 175 201 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 7931 839 15839 11723 220 2841 136 3488 3572 1756 2444 9268 14618 3082 9179 5067 8893 1913 959 5372 3340 203 4605 12449 4492 5011 4900 4115 3341 7323 5023 2317 5249 7645 2402 7020 15351 102 5179 7723 10130 1066 7930 4316 1669 8315 9991 2904 4811 7116 11331 8659 11079 2334 7021 1768 5725 915 4917 12673 205 307 5070 2843 7086 9452 1646 122 1221 4509 11236 228 6129 8634 3956 1169 1208 10199 6030 6968 4478 202 9908 7486 1429 1043 1211 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 57 92 52 71 107 158 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 308 460 405 213 242 263 363 376 393 568 297 432 234 243 228 388 253 297 301 304 306 704 448 453 390 508 297 411 550 548 352 272 556 537 199 155 507 469 399 476 447 347 329 207 759 76 278 295 689 376 198 277 168 66 540 112 517 468 486 407 245 240 61 681 555 111 453 501 232 377 149 222 503 370 204 352 226 561 306 255 379 106 341 352 417 294 384 589 950 518 606 257 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 80 138 136 56 60 67 499 485 158 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 128 70 163 334 2070 1242 118 106 69 123 338 311 89 239 174 214 64 168 104 139 271 158 195 101 107 59 207 117 130 183 238 325 146 247 204 74 149 178 98 279 366 107 103 110 195 181 96 105 64 122 213 372 242 3369 89 54 96 250 87 56 2044 133 106 98 151 138 140 263 236 69 111 71 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 1519 503 2638 3222 2962 919 577 549 1258 2254 2203 1186 4053 3826 4019 3502 4932 3327 3386 2636 1019 1721 1535 815 2499 4328 1162 4873 3497 1236 439 1694 3813 467 3752 2882 1463 2857 3387 2727 3432 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 65339 62097 122919 128157 101555 98212 87938 68150 100406 74701 70215 118416 58186 55827 134047 72868 65811 82578 63709 122024 74749 78621 97507 61601 59198 96626 68961 61163 113630 82143 119809 69693 77788 104617 97535 104172 81006 83900 64769 123975 80178 63157 87184 117162 113047 119705 140368 123728 107924 80696 118681 63221 99550 107841 113826 89730 73749 85876 84535 76654 105334 106627 78206 92765 71889 90222 132336 110551 65633 67218 105253 68262 120770 66235 100876 92348 73346 87561 63733 75886 64417 58438 78150 110521 64572 95441 57787 72670 78398 82877 97205 76601 110933 82938 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 1998 9993 4187 3198 1152 19394 492 27667 12082 14969 17633 6732 2720 801 5270 2017 5871 9933 14889 6479 3487 6467 1298 2741 2704 20500 2294 30514 21426 4530 25424 15562 1003 2821 8883 1844 5630 5740 3578 4444 8998 20709 1733 2865 18572 5834 3241 15705 1303 8719 8178 3528 9251 13753 855 12998 1822 12494 3726 3421 320 970 5836 18943 1481 2204 11685 10019 9618 10938 11829 501 4060 2195 12658 9792 17214 2317 8072 6549 1426 6809 2816 1797 9547 12506 20765 13299 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 2090 1630 4031 4006 12515 723 2844 5220 2535 1712 1200 2605 2004 1833 4165 1928 1606 2147 2012 3549 1592 1516 2487 1622 884 3179 1679 1837 2873 2382 2451 675 2623 1497 799 3177 2641 1442 2072 4100 816 1890 1927 2821 2758 3509 3200 2352 4327 2101 2215 1473 1019 1800 3603 2251 1742 2518 2133 944 2711 2486 2425 3614 1969 5878 12358 2254 1139 2384 2762 1418 2219 1029 1433 2727 10875 2037 1660 1772 1551 1775 1229 2936 863 3129 1784 864 2583 2320 2180 1829 2872 1738 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 1838 1991 4021 3388 10857 5294 1696 6916 7225 5035 3514 5880 1375 218 4694 1529 995 6687 1251 3918 2050 6680 5233 1031 2111 3197 3573 3218 6995 565 8200 5954 3702 6917 2891 632 1660 3193 1895 5535 2351 4046 1428 4622 8868 2956 3599 5836 5255 1246 4288 1289 1757 2725 4323 243 2095 5640 689 4038 2777 2953 142 3718 3923 7905 7371 1697 4971 1393 1394 3672 6976 2146 6321 7254 9238 1757 2071 3541 2445 1536 4089 945 5961 5749 808 3526 1541 3604 6846 2503 6440 3573 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 54 106 86 70 61 57 110 118 55 210 56 63 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 90 132 285 167 1083 159 590 66 69 69 208 118 77 265 80 123 179 131 132 69 118 74 119 144 95 216 71 301 111 168 86 127 182 198 57 145 181 204 70 264 195 170 62 147 192 123 161 222 270 132 109 55 114 154 240 112 100 139 731 1027 229 163 189 147 170 302 105 102 141 624 134 146 218 75 70 225 164 81 57 214 74 83 159 68 156 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 92 56 62 123 143 120 101 66 133 77 187 56 122 76 82 151 90 83 90 74 72 181 125 104 106 67 66 131 124 82 70 100 71 121 132 122 88 117 89 74 279 103 128 74 96 112 64 65 108 75 57 63 390 119 78 195 59 85 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 2268 3782 5041 4743 6431 10197 3582 16016 14881 13390 15504 11131 3775 691 7618 1810 4722 3392 8689 6150 3914 1671 1978 3081 4250 25754 1967 16320 9730 3459 15373 9113 1255 5547 3749 4457 5327 1469 4607 6117 8056 11037 2137 4369 16440 8463 2690 23854 1034 13113 5973 6301 6642 13350 920 7483 2237 3855 2995 3641 2079 4968 4190 10378 1430 4321 7601 3207 7904 7441 9320 3081 5727 4023 14424 3119 8030 4828 5100 6170 1913 2663 3313 2429 2832 11655 18088 4478 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 84 65 836 1370 1622 1031 554 1717 81 2267 1462 807 1488 1332 110 122 193 2036 660 1688 58 1081 191 116 666 1374 80 697 184 1792 200 307 191 308 1474 1525 124 411 90 471 270 136 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 206 207 211 168 11632 717 6584 738 713 912 540 325 394 506 346 398 359 228 828 529 180 210 383 245 260 1024 306 757 688 206 870 679 152 158 226 311 392 250 471 168 326 920 64 221 506 773 127 702 224 681 176 623 394 612 392 470 211 240 488 94 4827 7999 171 705 108 134 794 204 493 369 445 5893 254 197 788 579 71 871 155 395 292 274 459 276 539 429 531 671 239 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 601 293 816 1076 710 186 569 253 408 224 365 1301 875 493 840 197 472 265 455 1128 950 231 547 775 623 274 283 238 115 408 281 703 790 726 294 829 1100 148 608 852 669 429 1012 1113 434 912 395 277 587 299 479 900 557 416 706 564 524 265 353 1014 357 709 697 186 884 864 731 354 152 473 436 448 1276 512 372 181 494 733 281 1087 504 196 790 720 450 272 288 347 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 2291 3639 4904 5653 1613 6049 1418 7045 3440 2592 4018 3413 2281 2589 2525 1018 2140 3238 6254 5197 4131 2588 1953 1379 1630 4986 821 8882 4371 1467 9002 6656 4387 2466 4064 2057 2860 1936 1623 2564 7040 9121 5153 6438 6734 3216 936 4928 3353 3824 4194 2003 5186 3671 3158 5664 1264 5292 1472 2778 1228 1730 4023 4823 4405 1986 6274 4770 3505 5494 5949 1005 6069 1779 3079 2215 5021 2252 4273 5599 2331 4256 3203 1475 4156 3932 4780 3039 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 68 89 144 137 81 63 61 64 70 136 60 57 85 96 76 56 91 61 77 58 87 104 88 58 71 62 68 87 78 63 105 63 113 59 62 115 61 82 82 72 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 1668 3296 2618 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 55 88 76 68 61 103 64 103 65 118 68 69 119 100 132 75 64 84 67 87 75 77 75 92 116 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 92 117 78 57 81 119 107 105 74 90 64 82 248 107 58 78 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 591 389 571 513 172 111 160 73 156 198 105 94 77 176 414 70 204 401 307 129 113 123 115 151 162 113 101 294 431 270 214 107 137 107 135 201 62 167 112 89 67 123 210 69 55 189 121 99 318 129 129 125 135 142 253 150 59 354 161 175 417 92 205 86 162 780 896 161 59 268 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 89 341 303 2129 281 1067 525 897 733 70 198 65 180 80 602 772 101 186 335 208 330 900 265 1319 2716 157 1215 1477 421 192 473 270 260 217 983 54 546 76 340 559 73 719 306 155 594 188 732 320 52 115 622 158 1209 200 106 860 696 1426 436 231 282 326 288 696 514 1098 82 950 106 193 469 187 362 556 406 292 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 500 247 103 469 235 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 293 94 146 631 1445 447 69 571 459 258 383 175 209 242 702 464 386 489 308 596 94 290 560 211 171 153 336 95 290 105 109 267 151 125 487 592 300 85 394 286 228 313 130 678 429 708 736 750 198 76 793 375 525 626 299 380 217 406 173 262 696 532 301 195 196 675 2785 615 154 244 604 235 769 290 267 511 928 224 404 323 310 181 466 613 467 549 124 383 131 228 261 112 198 325 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 85 137 198 244 317 384 338 304 397 400 93 285 67 149 100 418 223 186 80 92 122 146 478 55 471 282 86 469 397 132 86 95 216 130 210 166 270 493 67 170 492 353 114 294 62 258 121 130 214 475 76 326 141 91 178 150 215 126 382 129 301 237 209 163 115 224 147 343 126 121 196 68 112 160 116 239 414 541 164 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 386 519 816 596 797 1007 548 888 586 695 389 157 572 156 291 317 610 497 347 453 230 433 245 1059 149 1071 618 154 973 740 272 218 279 216 618 124 332 305 719 632 260 382 735 536 216 779 342 823 405 184 535 594 202 502 176 1236 149 564 340 487 253 314 621 1226 516 615 643 332 203 535 785 619 307 288 489 300 282 606 342 2634 554 809 345 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 77 110 149 128 209 69 77 71 75 75 74 93 70 105 71 125 88 136 93 92 67 83 93 79 104 77 53 55 85 99 79 57 75 86 53 103 72 82 55 62 69 100 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 292 379 201 244 1324 2908 919 1604 1205 1434 1898 407 529 185 427 323 249 545 823 354 793 161 152 481 1004 2634 432 1866 3183 405 1464 1569 143 262 462 776 262 272 781 895 536 1067 228 301 1372 445 596 2199 238 1694 814 296 417 1366 264 831 110 256 294 440 624 2187 570 1522 325 763 1084 496 2646 878 479 901 885 941 1684 407 1018 722 1129 369 486 359 264 552 241 1433 1456 241 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 597 430 259 595 409 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 601 410 856 1188 255 962 205 828 812 481 745 1397 1110 75 1180 668 1780 399 986 2620 2006 497 1042 821 1035 853 1294 647 1299 901 571 60 1872 512 1352 1533 805 807 934 756 89 2037 659 1297 1028 798 594 1297 2038 778 832 85 728 654 363 1360 1246 113 296 2235 779 165 1446 896 396 1338 831 124 2615 1444 676 206 504 1958 637 2571 583 607 735 650 671 422 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 583 432 332 586 240 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 59 212 126 206 216 190 119 92 143 101 146 87 86 103 144 179 137 154 72 62 245 79 269 205 92 238 156 257 141 105 135 131 85 71 90 188 166 118 128 93 94 218 178 178 76 164 81 118 229 135 74 70 90 87 175 165 285 147 158 193 96 80 152 118 213 136 162 60 126 79 192 107 94 234 95 133 73 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 205 209 331 321 99 266 536 431 371 154 94 110 100 180 909 399 337 174 132 866 69 138 70 60 225 495 253 210 236 116 121 137 240 1141 54 339 240 173 455 316 138 284 190 314 362 208 87 97 165 78 269 443 178 95 205 267 152 459 214 404 153 164 277 172 239 62 250 211 248 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 690 474 782 1154 1347 1143 918 592 999 1285 1104 1177 737 1717 589 845 2327 1946 499 1042 792 1438 890 1572 994 1160 1184 1031 83 1549 601 1454 1283 847 886 1061 611 90 1600 750 1010 1320 985 893 1340 1773 850 900 183 793 646 464 1053 1233 1889 1096 152 1758 881 71 638 1319 723 2719 1628 843 311 459 1914 550 2097 585 63 740 799 832 893 551 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 255 277 272 244 136 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 91 71 163 193 86 79 159 168 157 92 79 82 171 114 90 52 77 77 70 60 85 99 97 224 76 98 79 348 98 95 91 162 124 124 94 131 126 68 96 126 155 95 55 99 151 79 150 86 107 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 4072 2176 9769 9147 2684 2915 1845 5056 11120 5032 2623 7964 9172 2616 8930 2579 3937 3887 1311 9140 7326 423 2671 5279 5766 12795 3075 5589 4291 3334 7838 3609 3221 9910 3125 6047 11419 537 5319 6069 8537 1865 4197 4928 3884 10160 2098 7514 2441 8389 7959 7723 5277 4392 3820 3599 4971 3483 4606 6397 1178 2534 7110 2830 3828 6127 3672 857 2476 8402 6693 1454 9500 7736 8800 2243 3265 9432 6543 9934 2843 885 7180 4486 431 3246 3061 3416 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 97 522 65 90 95 94 86 70 74 63 61 69 76 77 68 90 66 95 227 242 207 148 196 80 59 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 80 137 124 146 175 178 134 191 141 177 121 156 61 210 193 140 104 53 148 82 148 178 122 201 320 67 173 73 93 244 232 111 231 148 149 148 87 194 217 224 248 201 102 91 315 248 170 179 208 98 88 115 262 63 98 228 93 109 132 98 443 187 290 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 3260 1484 167 81 96 84 147 18418 2693 102 127 1411 83 443 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 57 745 813 430 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 6190 101 79 91 64 98 90304 11660 92 5916 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 253 119 112 205 217 86 126 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 86 79 56 92 65 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 590 537 1125 1187 811 490 319 493 891 871 719 663 260 250 827 700 297 789 363 505 445 696 614 623 450 369 740 339 1122 427 725 509 466 777 789 434 588 499 605 887 483 487 629 873 888 496 631 682 721 492 845 419 758 620 547 258 766 719 382 606 548 583 282 289 1158 1037 605 518 453 429 622 624 589 555 742 796 403 594 486 768 433 255 584 600 661 534 613 463 855 679 562 535 686 579 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 115990 36592 140821 132174 1497 10190 1112 12003 34757 26304 1993 5516 6322 520 4207 2758 4935 57470 31186 18079 15179 692 32328 3738 2386 56267 2371 13692 8340 3053 15160 29132 2571 10722 43603 11485 4867 799 2976 3300 8135 24104 1197 23351 2637 4287 3621 61035 780 26051 3930 10250 5588 2318 842 25634 1780 43288 3797 5943 1139 1613 10130 7192 1075 8848 36954 1267 1560 7112 10623 1047 23652 9892 31113 29552 21068 13164 3160 19497 53485 1027 89469 3113 1268 2486 2747 75971 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 162 211 162 634 221 497 222 448 3201 2286 503 2227 406 552 182 382 1766 1777 109 2076 4513 1270 259 459 114 765 353 514 798 2160 81 3356 2490 180 1236 2196 1290 233 1524 1939 523 2056 510 137 1015 300 862 2413 2308 454 999 269 1414 204 1001 11232 753 1098 2767 398 233 199 835 682 2234 1336 653 111 216 1626 554 1448 2297 83 1961 2148 366 187 345 92 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 48820 9879 103123 73936 16186 30780 10234 33619 27183 12725 22681 131542 65186 17693 92699 42323 120320 9731 11630 49914 48291 2534 40545 52531 78585 20418 53425 36635 17299 89679 57206 17715 31721 46709 14896 40025 108902 1467 75434 94110 49451 11387 43878 42774 24712 121565 88824 16018 23840 31344 46802 47713 38188 27886 26269 15192 39348 9707 72115 74872 10737 16393 52255 27860 29509 50281 23835 2159 7194 32887 30915 10045 66532 35813 22556 6043 12332 45327 27355 47774 33369 2223 72307 61818 2588 20474 13881 10515 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 62 83 80 122 10042 153 7907 194 163 150 134 110 56 92 185 162 117 56 265 186 140 193 202 82 86 60 88 193 244 65 177 63 194 157 73 130 166 149 115 66 7702 11831 104 131 91 162 124 106 149 152 5680 79 140 143 82 106 149 91 98 112 144 158 107 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 539 533 538 670 384 385 1492 1202 415 586 263 259 404 77 220 468 568 560 448 543 356 270 242 2075 94 414 244 153 474 569 407 895 467 751 331 600 295 324 642 696 388 465 536 493 121 1509 386 1429 439 839 442 446 494 519 155 965 117 484 460 240 534 867 685 754 234 645 562 570 737 1296 579 528 899 350 533 309 678 691 329 715 432 552 787 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 68 83 108 145 110 97 137 58 85 86 136 110 118 64 74 92 89 76 84 84 53 72 92 63 91 110 62 77 113 117 53 107 104 159 56 55 72 96 67 88 92 129 82 125 109 68 73 69 99 63 64 92 101 66 88 104 98 80 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 79 64 55 52 71 95 68 123 56 53 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 57 2055 287 1038 3771 85 59 65 1121 1537 1049 1881 1207 2040 755 61 269 86 2291 1659 892 56 74 60 855 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 112 245 84 75 202 1315 134 1275 674 2293 2644 59 299 113 153 99 87 589 51 79 225 174 246 2025 160 1118 1811 104 2273 118 73 187 255 108 94 171 198 66 1778 68 198 3639 129 2129 358 63 108 510 167 62 63 141 139 92 210 161 2466 177 269 70 1759 435 73 132 264 248 2874 175 76 275 304 110 167 297 183 1876 1875 132 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 2136 1842 63 68 94 75 87 73 113 62 85 72 73 311 564 64 107 91 91 61 537 150 69 90 72 120 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 477 447 456 753 19100 272 9103 704 746 747 375 402 449 118 476 135 382 349 908 516 472 216 256 230 380 1084 179 350 547 225 645 805 210 392 572 211 763 283 250 251 578 980 441 298 680 641 753 833 147 683 217 278 193 514 196 531 300 591 247 521 5450 13688 517 489 152 314 804 345 531 350 560 6962 442 337 619 369 782 326 271 640 356 385 593 495 311 621 759 453 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 4017 2516 7922 9422 4970 98 7757 8564 5361 4430 11188 6175 1723 7936 2755 5418 3098 3694 7715 5392 886 3140 5020 5076 12220 2834 8359 4453 4609 8432 4903 2564 8339 2490 7923 10275 1223 4497 7278 6285 4385 4037 5633 4961 9225 3553 8499 2825 7188 4664 8620 4997 3893 3231 3776 3250 3171 82 5405 9413 153 222 5040 4156 3477 8287 4524 1927 2859 5245 4944 179 6311 5740 8312 1963 3486 7045 3535 7891 4526 1219 8329 5651 1619 3159 4433 3294 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 100 166 95 773 270 77 256 76 75 61 136 95 156 118 197 192 72 81 154 96 109 136 93 100 85 126 150 235 345 80 212 134 121 108 87 93 115 129 205 184 68 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 508 434 787 704 71 603 1042 830 761 663 1094 516 299 814 216 490 369 663 697 574 697 273 533 416 1167 247 925 618 277 916 762 571 555 217 563 875 588 563 536 1103 773 461 430 1059 914 321 843 625 831 611 550 780 900 561 567 268 452 289 640 568 533 704 681 756 1077 679 979 735 574 481 668 370 586 666 547 639 261 900 607 539 987 832 1010 442 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 2844 1614 4770 7136 18834 1779 15157 2791 5599 3374 3764 11943 5320 1685 8228 1725 2612 2434 3524 6520 5740 590 3009 6185 4102 6063 1836 2646 1434 2938 3159 4034 2709 5590 1349 7617 9106 945 4455 6584 4828 3357 4943 4860 3981 7651 1676 4219 3629 3794 3725 5416 4330 3437 3469 2978 2933 2019 4408 12572 12743 19887 2612 1918 3930 6736 4495 1213 2136 4003 3747 9915 4676 3815 5431 910 2968 4244 1945 5633 4175 749 7048 6880 1329 2227 3464 2345 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 354 556 393 642 304 1146 495 997 1443 829 1032 832 669 286 635 508 904 314 1774 961 910 516 650 417 867 1362 721 608 563 907 1755 1155 389 1153 480 1134 981 317 756 631 683 1579 412 861 1135 898 588 765 239 773 620 951 1075 982 408 836 698 528 1344 887 405 254 314 1546 573 646 1299 186 565 1098 572 176 997 429 2059 490 864 599 890 406 811 329 706 806 443 1252 1326 322 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 241 253 793 260 118 121 135 168 797 173 277 58 230 481 341 155 80 437 70 331 333 115 151 135 130 146 286 224 1138 100 68 160 598 212 351 54 54 192 173 121 179 191 372 196 182 273 227 91 305 78 143 99 237 104 285 89 151 179 104 112 272 407 243 128 114 151 310 404 94 177 669 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 233 303 102 956 112 821 529 149 434 396 361 172 349 131 183 331 777 354 397 457 1427 79 668 291 977 112 983 271 216 1390 563 308 416 105 118 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 67682 70601 87974 136254 5273 51074 2756 75942 56253 49933 101444 80913 21470 1668 61459 11901 22305 61009 34623 31808 21834 4189 41242 20011 26817 76460 13511 78087 53348 14468 79485 39793 6544 22256 47935 21921 36160 4849 38958 26295 76493 37803 3489 13672 156214 63800 20505 52388 7889 58196 28762 26763 54234 132205 4258 27209 9936 75747 15402 34588 2356 4513 25161 36350 4193 32250 33798 11308 75878 75610 73347 2910 19437 20537 43415 80957 29158 25212 28956 30624 38749 9858 81013 21156 7277 108229 124246 89290 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 238 60 78 58 236 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 96 183 143 120 114 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 197 1066 1457 732 956 1905 103 817 1922 2473 1197 1390 1263 174 164 1291 1742 1495 766 234 62 1097 1122 156 843 1117 203 498 358 482 1468 1019 158 69 268 728 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 719 479 1092 1145 1128 1309 179 173 1212 1207 702 130 906 256 564 520 381 183 111 317 459 635 548 311 303 1589 1352 455 1396 400 206 118 454 95 1084 334 755 625 1060 439 177 123 1490 1115 453 203 274 167 620 138 862 1319 174 246 325 706 322 766 144 904 282 88 383 563 822 926 1096 177 104 177 449 466 86 559 184 379 556 749 557 808 1133 1448 671 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 79 82 85 139 188 146 339 121 92 98 127 114 69 101 216 128 102 141 73 61 102 74 74 90 93 97 74 116 226 173 225 81 54 96 83 142 94 88 111 109 140 84 63 81 145 114 221 78 131 177 157 54 194 145 266 62 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 66 61 82 70 105 105 70 97 68 79 131 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 149 124 514 137 1139 3945 931 5708 1535 1014 5971 1728 345 662 237 1257 293 448 200 99 73 342 289 6756 338 6333 3727 608 6007 301 379 269 361 970 388 349 469 831 137 115 211 4866 533 497 4083 1947 946 491 378 3006 261 254 173 227 423 300 470 1267 377 2804 270 384 230 347 3601 671 1744 625 432 388 2255 192 149 449 602 548 494 132 233 80 1829 3195 312 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 335 463 571 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 112 272 123 66 1704 1975 918 1496 5586 6740 233 390 5059 379 932 535 114 329 459 88 107 2618 1389 439 2410 2031 623 2213 563 565 75 334 163 167 528 2922 3609 274 770 6953 5368 679 1727 632 1654 501 208 5777 643 250 66 124 562 187 263 1782 738 281 337 792 4398 660 214 656 197 1710 183 199 362 384 89 691 86 72 456 4762 6665 248 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 68 63 114 212 101 288 245 225 407 188 101 132 174 345 116 143 73 71 128 434 111 270 164 92 378 366 130 105 127 89 165 133 385 148 468 202 99 365 192 77 136 120 317 398 73 115 104 126 76 180 94 306 299 189 118 87 135 79 334 289 72 103 77 78 64 100 309 515 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 991 149 336 726 338 68603 327 95404 72615 112326 6769 5202 85355 19605 40579 4940 805 2325 39248 18060 113566 57210 24868 112090 8259 200 2870 5227 45605 50527 9516 9573 97718 88319 30650 8107 3275 4124 75382 9404 997 27409 6480 426 41498 13827 10763 76280 2123 7725 221 224 1727 7673 950 1672 5062 72792 118736 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 85 80 101 2562 365 1519 310 175 193 134 61 78 187 86 92 79 412 492 332 352 174 83 79 89 149 59 83 253 215 249 75 210 101 63 185 89 70 64 814 2924 77 216 178 93 86 130 111 1463 58 121 181 94 102 90 59 71 167 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 199 97 339 546 454 344 106 317 143 104 847 283 164 512 66 144 143 161 141 149 156 124 266 382 95 96 153 371 307 421 335 187 233 388 192 405 115 175 466 86 152 412 216 66 224 170 198 424 115 130 244 430 190 257 79 389 454 293 107 126 99 227 118 242 156 191 149 243 209 555 298 240 171 202 122 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 228 367 120 138 363 2729 314 2299 2358 3175 2260 930 909 1179 947 1192 701 3234 1057 1281 169 241 601 894 2578 893 2229 2606 743 2684 11181 842 746 1718 467 91 1298 1338 780 2540 1154 3728 873 1133 4566 4154 956 591 590 2848 9638 532 683 1126 463 70 540 890 1653 119 1282 6530 7612 1034 686 184 2026 1132 6375 710 10244 2025 1073 789 189 162 371 522 67 3430 3256 1194 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 136 69 264 253 599 71 375 196 161 107 184 477 188 63 262 84 147 89 65 137 113 117 117 176 234 91 154 83 158 292 136 149 152 278 180 280 221 175 128 200 323 145 138 144 178 159 164 197 190 116 92 78 140 225 433 623 108 74 181 145 109 79 179 150 294 159 98 154 60 142 124 155 102 62 210 158 73 137 210 71 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 839 1148 814 1264 313 2923 233 3234 2267 2480 2060 2479 949 245 2049 493 1037 874 2247 1616 1196 838 497 1221 805 4047 630 3722 2354 728 3203 2330 173 649 617 752 2013 806 1263 932 2455 2883 407 840 3392 2256 837 3050 795 2164 833 741 1913 3032 674 1706 578 1090 857 1460 191 340 1102 1704 752 841 2068 1310 2256 2541 2298 168 1053 684 1856 883 1832 770 1090 1664 464 723 870 1229 1811 2581 3595 1117 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 56 97 92 67 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 50138 83 61 83 86 83 65 52535 77798 36377 65 68 146 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 286 528 170 194 30228 197 41839 9132 19413 41729 3003 1087 4117 1602 3077 2206 725 896 362 1010 1102 25030 1437 49883 46723 2450 43107 1224 992 1177 1870 1508 1460 1306 2431 2550 69 18788 724 3426 30469 21321 4389 144 1946 14388 494 427 122 268 713 720 254 236 1807 29309 209 1714 639 866 40966 4577 5560 106 2695 2366 16923 943 437 2238 4491 942 2779 368 74 12065 17089 1310 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 109 147 138 134 152 182 135 137 91 107 85 69 155 90 74 86 85 157 68 135 83 59 76 181 109 72 76 80 68 146 59 300 63 100 93 107 108 102 122 103 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 70 164 166 78 50 72 111 63 236 164 117 190 68 61 89 61 65 97 181 62 57 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 61 935 921 110 66 80 58 62 76 96 73 86 132 67 80 118 65 64 67 54 74 65 91 71 104 660 1075 81 70 65 669 84 54 66 94 64 97 94 61 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 307 236 341 532 565 1035 718 639 478 908 319 121 695 176 330 201 487 559 495 111 98 345 277 1101 147 896 668 186 994 564 144 293 88 417 540 112 463 297 617 487 90 271 682 754 351 745 205 716 271 261 578 696 147 338 107 205 144 405 472 366 189 445 366 208 517 430 640 519 346 479 142 344 365 389 614 184 214 375 258 139 557 771 263 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 754 427 55 85 87 77 67 59 591 650 114 138 370 70 190 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 70 62 116 122 90 83 69 54 78 114 71 138 53 56 101 92 108 53 69 82 131 60 61 67 75 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 68 115 65 67 122 90 79 61 125 169 70 92 92 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 164 243 302 165 3524 366 3198 256 424 307 232 134 161 219 183 312 269 120 159 275 348 241 269 665 130 139 281 301 142 431 440 255 273 172 141 240 329 277 201 847 230 227 211 323 236 72 301 261 173 218 236 199 233 151 340 331 336 198 88 130 347 244 2550 4068 142 625 746 135 354 686 234 373 292 2216 241 185 566 211 137 320 149 312 220 339 1018 280 304 1004 450 437 202 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 3806 2335 4111 8657 311 883 792 750 182 607 308 501 188 321 1486 548 387 370 165 1773 373 122 1096 156 436 321 208 926 672 73 161 693 231 512 210 236 146 553 503 236 470 428 355 721 150 657 179 137 566 464 94 419 79 2709 144 511 83 417 145 96 306 443 315 416 666 494 388 189 188 1357 277 240 268 450 936 341 578 245 183 459 584 7480 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 163 61 455 54 161 62 56 177 107 65 198 177 90 81 126 191 359 120 99 62 199 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 10326 9067 13714 16839 2076 13071 2107 1634 18472 13904 12530 11684 744 923 20494 7366 2855 15994 3849 8520 8268 13306 12367 9600 8873 5089 8367 7771 21630 3642 19665 12774 5025 18830 13510 5686 7905 4651 9871 13766 8193 9934 8191 14953 16673 4321 6232 19926 18094 6166 15690 7452 12988 7812 8262 989 12086 15169 5973 10796 3763 12424 829 5382 11166 1471 2344 10153 9234 6962 12026 10513 14732 14079 14322 13489 1094 9464 9522 10591 9312 1090 12379 11091 9311 12049 6597 10922 12617 7650 12945 14178 20756 10401 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 1163 903 1668 2236 51620 380 38415 1662 1065 866 822 1753 999 201 1361 542 1037 835 539 621 627 568 596 931 720 1594 475 488 486 753 1998 838 328 774 312 813 1849 1023 917 937 1098 372 339 357 1181 1454 949 1301 408 982 573 583 1175 1361 356 301 357 1617 404 1058 38494 57772 691 219 508 856 374 1010 846 950 934 28453 801 703 843 748 233 632 737 699 712 1326 1017 696 594 1187 1558 1658 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 86 118 65 65 72 89 134 69 95 127 86 218 70 151 129 56 126 57 100 90 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 232 192 145 14529 81 6694 526 613 466 1575 210 177 281 80 129 511 181 214 151 351 151 86 194 899 91 244 118 103 587 404 354 476 290 341 130 408 105 362 369 270 609 283 935 160 964 275 421 399 345 208 981 361 201 107 594 85 128 4071 10970 176 152 549 269 165 674 746 320 302 5297 386 255 1769 361 313 281 327 134 120 372 211 84 506 639 1121 563 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 542 497 645 840 15629 1695 11313 2289 1506 1587 1140 1245 500 108 1129 439 674 438 1724 1044 790 465 269 670 405 2616 372 2458 1710 504 2472 1850 172 407 162 614 1168 621 678 439 1337 1959 154 431 1974 1055 700 1718 316 1326 519 390 1174 1953 228 1300 216 689 429 763 11113 17070 740 834 280 692 1558 706 1671 1431 1565 8610 680 603 889 517 1339 587 757 1073 292 907 558 556 611 1660 2268 672 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 314 203 390 373 436 363 196 290 306 268 238 253 254 731 288 148 325 237 360 63 509 397 164 492 63 373 238 198 516 252 115 315 369 156 180 313 93 565 557 357 236 318 212 282 175 259 306 164 133 263 289 72 474 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 2435 75 54 2178 4350 2969 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 305 236 1068 614 55 79 91 226 337 366 121 174 132 219 403 84 139 138 680 214 209 98 113 80 210 102 197 278 725 173 335 137 228 152 250 246 235 193 78 83 227 295 183 167 162 347 213 237 146 98 174 209 56 141 123 272 132 226 191 179 143 239 274 230 174 1078 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 149 89 96 204 283 193 239 134 177 84 189 283 165 123 78 92 344 183 208 324 315 78 192 83 103 54 246 336 506 199 213 116 190 105 417 164 134 122 141 103 365 355 225 72 140 116 196 150 129 94 86 126 324 614 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 78 237 153 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 291 650 500 1311 8577 568 5503 1656 1805 1364 3064 1175 636 720 693 186 624 1213 878 770 597 853 312 434 660 2104 348 1078 675 529 1827 997 777 1371 725 938 725 942 661 1104 1418 909 1328 706 2372 984 340 2156 745 1252 1151 1146 809 2306 924 697 291 1375 58 392 617 3675 9245 593 612 1277 916 522 1629 1893 1152 1241 4663 996 877 3268 1020 61 754 978 1130 657 347 1024 809 428 1485 1540 2746 1158 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 1040 502 1669 1574 180 333 355 280 1725 1697 1302 740 1332 638 974 707 258 428 433 789 718 1049 1251 353 629 319 199 957 442 259 871 1421 1018 1007 1614 788 948 1771 616 186 1669 633 438 1734 919 445 484 252 948 1352 799 503 879 186 690 659 894 1362 456 486 1124 1115 252 1287 374 550 309 894 685 1265 615 178 935 419 613 1041 978 1279 1019 1276 402 391 729 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 92 163 385 179 91 261 601 133 480 96 135 387 82 207 63 652 246 126 726 136 208 72 93 712 732 90 217 159 356 855 174 255 123 186 404 55 63 210 219 148 454 85 247 203 188 220 250 244 87 548 115 231 258 153 153 427 127 116 148 301 68 86 177 183 55 440 197 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 359 352 1288 555 480 549 529 392 2205 661 708 92 306 185 734 490 120 435 323 639 273 686 712 345 875 608 676 535 282 118 933 750 474 454 79 364 1061 485 123 174 677 816 651 311 893 396 1031 1012 461 757 147 311 407 394 515 495 479 904 96 362 428 512 695 450 866 429 1121 431 370 710 463 350 480 396 291 605 750 742 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 83 197 202 315 165 258 125 121 477 228 535 395 274 413 194 126 351 114 385 322 185 160 126 340 226 91 642 312 167 144 75 411 738 259 615 258 106 235 459 313 142 927 364 301 442 269 429 192 344 572 219 330 525 165 126 292 147 258 131 84 219 176 950 493 69 156 197 194 294 84 497 444 969 210 67 149 493 435 246 179 300 341 181 519 139 242 312 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 92 255 151 120 101 119 62 82 89 209 159 288 108 90 116 98 155 122 250 88 146 127 177 82 304 150 208 166 97 123 80 204 119 110 66 104 302 487 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 133 121 99 378 59 57 135 149 63 62 112 238 239 83 128 110 98 145 103 234 61 333 129 133 218 113 91 208 84 126 75 141 106 102 285 72 139 74 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 83 106 89 148 17200 9885 147 325 195 441 209 195 287 148 145 123 50 208 74 124 449 73 66 192 252 163 298 114 294 65 361 156 215 152 287 413 120 268 251 194 216 90 462 201 102 59 319 11559 16100 331 255 423 387 119 119 8223 60 265 646 290 100 192 118 128 78 331 116 393 302 500 254 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 62 351 123 180 264 199 134 148 491 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 181 74 511 114 72 562 140 93 85 67 78 93 60 104 111 73 273 110 57 817 418 83 117 158 126 125 83 167 70 136 64 93 175 87 1112 117 218 119 85 136 130 149 193 94 78 78 118 63 75 436 249 107 190 201 158 283 51 66 68 265 125 126 80 89 199 108 116 214 125 175 72 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 2383 2598 3036 4108 4824 6720 3096 2653 1202 2678 1425 385 2083 1381 2643 1941 2211 2188 1698 853 1208 1487 936 4526 1282 7223 4424 1533 7232 2332 833 1381 1024 1682 2439 830 1353 1010 3266 2658 708 1098 2193 2378 2221 2990 939 2858 1205 1306 2764 2110 850 1721 508 2407 1495 2190 1461 2224 1057 1962 1743 1673 1893 4010 2885 1476 1542 2196 2220 1525 1561 2027 2082 1653 1339 3881 1468 1418 2227 2952 2698 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 163802 279385 167816 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 519 105 825 320 565 704 97 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 156 3442 1385 83 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 1320 494 203 500 100 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 16857 8173 31390 25342 5813 7919 4338 6558 17681 9187 4730 49373 28697 11831 40711 13104 21528 5295 33573 40495 33084 5811 17578 32268 28562 14257 13078 11213 6340 19519 10845 31603 18807 37505 6464 39044 43942 2540 32182 37603 12942 30089 24611 47074 7720 47125 20724 13040 19149 17752 10469 41368 12930 6509 20478 37323 16267 7419 17718 34809 3235 7769 37320 6494 21708 38814 39482 4343 5086 17307 8613 4145 46563 32835 15665 7002 33868 41492 11427 42531 9726 3901 30245 23565 7157 6592 6633 5946 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 10151 33994 18526 20125 3077 20963 2946 19942 22830 22856 20146 24264 15874 701 15800 8433 16612 32354 30049 30080 22360 30499 7548 13236 9335 20045 7508 20476 21041 14741 19704 27329 1417 13373 30300 10616 17087 30642 15727 15179 20367 29544 1831 24890 20750 25862 12790 20063 1073 29092 20896 12959 23354 19945 1232 34899 5937 29728 11707 12941 1091 2866 25492 21128 1211 10629 30746 33176 23014 22469 20744 1736 31883 10341 22516 30794 33994 13718 27768 29772 4665 35900 12422 10283 35282 21681 19371 22961 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 93 31501 353 326 842 190 853 19126 113 134 19837 382 69 134 352 153 29144 22947 694 258 87 108 133 18219 62 21233 14900 148 19189 17801 171 438 25347 331 232 271 12424 21637 365 508 14212 438 106 12544 323 21940 124 235 17647 180 31768 73 23746 606 580 470 193 341 23867 30430 137 13202 273 422 323 391 26152 31141 306 20900 837 80 344 146 131 70 13633 99 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 362 752 1893 744 277 1164 274 1227 723 409 2930 544 1196 540 231 447 1587 1387 162 468 295 242 1181 351 928 756 873 1779 1118 1565 1239 249 788 1550 1525 679 572 206 382 1432 726 254 1399 854 746 673 766 1093 172 473 1879 1598 809 970 598 247 700 721 1142 737 1241 584 1972 728 641 295 570 557 1001 669 460 962 551 2919 705 191 963 1022 398 792 250 842 450 359 550 838 1095 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 85 120 109 95 34555 17215 239 223 140 107 129 110 117 82 60 74 59 267 67 228 177 76 106 75 65 81 144 126 103 173 165 130 132 74 114 84 5762 25801 116 113 137 68 114 14254 86 212 96 106 116 89 101 101 60 56 124 124 112 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 1536 1207 1764 1867 46916 851 14606 2948 2527 3110 1825 2572 1333 490 1490 365 1317 646 2081 1973 1845 1605 843 847 808 6684 456 1780 1037 341 3907 4667 1066 984 613 663 1854 883 1107 863 2458 2917 872 1705 2389 1981 801 2846 1002 4218 1166 962 2272 2775 1135 1856 521 1875 243 772 4855 30583 2591 355 881 1214 1937 2873 2334 1699 1579 14565 2681 1320 1622 1377 1119 1657 854 2390 438 1738 1372 514 1659 3560 4756 1433 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 373 508 635 529 455 167 694 432 345 604 81 527 349 268 342 313 523 460 484 479 407 279 530 323 467 487 434 595 399 600 778 593 328 500 406 388 547 338 380 407 692 619 417 477 587 524 364 476 226 346 387 499 93 608 555 303 341 439 605 137 604 430 78 448 504 439 427 417 497 377 542 484 424 323 572 445 86 388 417 383 440 447 345 529 406 480 451 561 529 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 3131 3190 9529 4447 25615 4141 19814 26879 131393 90896 52203 73221 5029 1353 31558 2274 4870 4405 802 1374 1119 1052 5595 2341 19411 134193 1835 8715 4033 3295 23898 4032 3120 4364 1994 3387 6944 806 22730 26705 9779 984 2996 1193 80542 48596 4097 39473 2237 113989 6530 3202 9862 92823 3935 1051 1620 3658 2471 6840 18044 29090 992 2164 2195 5828 2201 2353 29556 11762 6445 13645 1636 3412 104633 2202 746 4315 5677 1878 2817 2475 6689 4076 2219 62471 75152 4173 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 369 486 507 872 1825 160 1913 510 544 1304 142 150 913 632 287 731 281 680 647 1587 1226 905 267 254 708 437 1067 373 2565 1920 497 2206 1535 268 786 433 758 977 404 529 531 1230 2099 546 616 1501 949 457 936 268 421 608 826 172 992 1488 279 1263 292 770 237 396 557 850 1067 524 759 1124 388 972 1288 1682 846 645 714 562 331 1343 648 828 1114 276 380 637 506 426 1076 1774 772 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 1200 1694 4987 1436 18084 2169 70 13867 16897 93061 62801 39074 48143 2031 620 19514 1025 2424 2375 272 399 227 499 3241 636 12573 89967 859 5365 2476 1643 14146 1808 1571 1995 1131 1169 2795 333 14479 16730 5194 269 1258 132 59015 29954 2001 27535 1051 78081 4129 1104 5406 60527 2066 461 602 1871 96 1125 3131 11288 19923 300 1380 982 2749 1218 1121 19104 8335 3656 8769 278 1524 76388 1052 177 109 2156 3536 464 1259 1286 3002 1764 1127 42083 49691 2221 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 304 83 371 346 71866 446 61496 390 226 366 107 377 256 333 283 79 67 388 135 243 247 231 150 145 103 788 469 208 121 593 714 341 799 371 390 353 237 132 141 208 277 923 216 232 289 193 270 274 657 167 538 171 207 516 287 172 162 124 253 48985 83275 385 326 707 266 206 858 262 161 196 36274 426 224 185 159 265 193 404 188 564 214 72 334 283 406 196 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 237 198 548 384 12291 8446 520 863 635 623 966 260 68 532 87 283 258 101 112 119 113 158 135 329 915 103 175 590 182 127 388 201 277 332 91 449 550 370 168 172 662 722 230 435 118 651 242 250 473 1371 169 79 241 57 336 9607 13411 162 154 298 149 536 229 384 6194 279 191 808 211 214 484 98 138 170 300 124 325 852 1158 253 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 3782 3713 9117 5163 64007 2645 42743 24723 127857 94448 29464 78085 2974 1718 31118 1701 2776 3345 1029 1176 1046 3614 4351 3625 14428 133158 965 5770 2806 1760 19387 4929 4759 2293 1284 2983 5649 3576 20617 16540 10585 1315 2965 587 63703 42399 2842 31506 5158 111786 3855 1996 12256 77534 5598 764 842 3817 1331 10140 41982 68249 779 5870 4907 1841 7014 26811 6290 8490 29153 1271 2419 77651 2405 615 2452 5540 1058 3054 8032 6527 3843 6765 61089 67333 4477 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 877 383 1189 2361 4995 3498 3841 4590 2006 1193 30574 28456 2431 1073 18965 814 1520 787 882 1077 712 274 654 1617 11916 5097 752 5768 3796 1265 5057 772 1541 2043 614 1729 3336 455 12776 15138 4153 1126 2672 958 30391 24224 1338 9048 722 1372 3386 1644 2884 27827 1853 931 933 1916 1199 2587 3742 4686 1222 3140 2181 1335 539 479 13841 5173 3690 2084 1975 1158 6449 551 398 1538 2186 1295 1129 509 1486 1312 505 21005 30884 1463 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 422 346 474 409 158 672 204 234 254 212 218 83 166 104 464 306 406 303 179 514 181 223 122 161 196 118 130 210 377 118 332 463 182 328 280 125 82 450 262 164 177 154 171 422 496 297 147 312 197 662 478 137 158 453 145 108 226 192 905 138 242 120 383 298 479 706 193 382 427 213 179 392 205 159 362 374 404 416 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 218 295 2284 311 2692 192 3165 758 4210 2363 12528 2984 937 979 573 175 596 843 92 161 136 239 1436 227 3820 2792 264 644 431 796 551 98 1554 1315 1038 446 403 203 1479 7815 515 3250 259 3290 2878 362 2003 221 1799 1757 1070 850 3852 1431 104 482 365 381 843 1495 1737 174 521 1472 394 106 421 1063 726 727 760 524 367 15280 262 646 1022 112 559 322 422 290 396 2252 2362 622 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 461 391 761 593 6941 416 4639 3256 14998 11757 2794 9880 270 166 4365 188 273 320 128 157 121 463 428 475 1526 15612 73 771 442 198 2473 656 464 156 93 306 650 520 2619 1583 1290 189 220 54 8277 5495 361 3751 769 12886 347 115 1524 9464 565 158 386 147 1264 4683 7253 213 697 497 334 812 3543 685 1151 3389 80 232 7833 265 159 235 545 152 312 1217 752 489 865 7332 8083 477 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 209 216 636 263 89 81 112 164 174 137 103 359 131 118 118 81 271 245 52 104 151 62 131 144 210 348 204 61 108 104 166 236 213 216 248 179 118 165 91 172 79 92 191 395 170 122 100 125 73 403 277 119 152 433 89 169 77 331 223 259 409 144 131 99 152 131 397 159 271 377 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 1570 1366 6321 2232 2437 720 2527 2452 2862 2577 6787 2874 1844 766 1283 467 2200 2875 2099 2531 1553 998 2266 567 2007 5486 667 1497 800 1091 2775 2291 1815 3691 3084 1218 1599 645 1462 3466 2355 1906 2931 3183 2488 2978 979 3317 686 3060 3092 3362 2346 3379 1485 1389 977 2368 502 890 2476 3059 3165 513 1224 1538 1045 2569 1806 2381 1623 1256 4477 2021 4659 1572 765 2562 3869 2115 847 946 1698 537 1753 3317 4718 2331 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 149 60 99 118 358 358 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 170 215 606 287 6996 106 113 5421 295 308 258 588 329 205 87 152 276 261 277 282 189 165 216 247 166 646 79 318 147 128 318 663 171 276 273 158 335 177 128 253 404 643 252 187 375 362 137 355 84 297 249 319 65 368 350 122 325 118 330 87 170 4781 7814 321 130 131 147 239 441 297 362 391 3363 286 185 323 230 93 434 229 315 254 125 217 236 117 371 321 493 263 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 231 276 1290 337 297 819 2171 1353 9490 1181 431 277 340 120 474 778 191 149 242 887 80 1569 2109 210 690 440 476 877 156 465 797 916 147 227 152 535 3041 483 68 904 188 2387 1085 231 1550 128 1313 1095 504 72 463 2352 468 123 183 414 228 188 217 106 318 480 288 221 120 653 866 780 453 343 208 8923 435 111 380 763 165 281 433 387 137 255 1440 1836 533 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 351 740 165 934 214 1278 744 5598 602 172 148 153 91 208 234 395 1231 800 124 329 182 312 171 65 161 273 309 101 57 304 2244 134 377 1039 614 93 698 57 562 575 199 122 1137 194 139 98 177 123 439 958 68 369 89 103 64 95 390 294 118 413 77 66 5616 112 67 155 171 119 105 75 74 61 555 652 170 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 3654 2668 12120 4537 248 4945 4665 4467 7908 5591 3797 1269 2662 589 3610 5127 2059 3811 2455 1903 3336 761 3488 8814 945 1441 658 1316 5862 4537 2895 6704 4615 2371 2673 936 3244 6260 4613 1937 4466 4294 3015 5211 1587 4994 1156 6031 5085 4690 5037 5857 2305 1552 945 3761 315 1520 5335 283 2026 3110 1021 3591 3604 3080 3190 8631 3884 6644 3176 553 4171 7342 3065 1192 1947 3697 556 2185 6068 7130 3762 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 933 3198 2187 1584 8933 24574 254 9356 11903 12865 9106 5624 101 156 1784 2718 119 1485 1188 2077 4008 13917 19760 5682 1809 2537 2060 823 19439 1171 36746 16991 1914 13368 8840 648 767 6266 991 2501 1403 1467 1019 6403 28313 504 12478 4901 2352 1564 8855 215 10370 4560 4156 179 7682 7575 491 13588 4202 4888 220 2600 2784 2750 9322 11152 15788 249 870 19495 4066 3618 7765 4000 2525 6501 779 11352 4073 305 16165 6386 5218 18570 1260 2239 1075 2051 3688 5591 9827 5768 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 1087 2137 808 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 474 716 759 9535 345 68 871 508 466 1459 220 210 569 460 181 397 628 1727 678 8325 5746 2205 270 1340 1226 554 637 972 12339 7575 1345 1014 2755 334 339 3514 427 661 567 316 292 383 15758 286 2730 2392 487 1079 716 208 400 1628 1752 287 384 613 314 7255 1523 1581 393 1676 475 3416 6396 290 535 8384 346 551 3222 753 1795 317 388 868 425 11377 2344 289 5035 943 440 684 1107 487 630 960 717 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 76 825 130 162 197 236 602 223 83 52 179 70 412 212 163 318 79 422 254 377 63 159 287 322 237 77 214 351 98 108 101 78 163 212 192 382 114 532 65 94 320 71 259 249 79 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 63 118 111 74 110 388 82 127 61 98 742 84 96 65 73 56 331 81 241 101 140 114 675 107 57 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 300 342 890 454 5708 3264 2472 331 342 182 2518 439 598 179 131 226 476 454 577 683 424 265 798 619 500 407 290 5487 3179 717 327 406 308 245 778 200 474 419 139 343 319 752 375 654 3708 289 283 576 186 192 1210 549 351 337 313 622 565 347 825 451 567 2424 569 3502 425 185 1227 450 259 1090 521 1797 749 195 389 362 832 620 284 609 540 633 498 720 358 267 389 399 6931 1966.5700000000 117 6931 121 66 1963.6000000000 1970.0800000000 6.4800000000 334 8934 1.0000000000 1 1 1966.5700000000 135.6212121212 66 100 135.6212121212 False False 82 113 367 115 89 74 105 248 99 87 121 66 139 139 153 237 105 65 123 56 256 156 67 98 69 145 186 126 194 131 95 91 213 303 74 176 189 196 293 74 111 69 77 177 267 74 121 61 127 85 198 74 180 72 91 324 98 84 154 197 99 90 99 105 112 90 6932 1972.9400000000 117 6932 27 26 1972.0000000000 1973.4700000000 1.4700000000 335 7839 2.0000000000 1 1 1972.9400000000 249.5769230769 26 100 249.5769230769 False False 66 379 594 202 199 850 95 57 95 229 140 221 80 150 118 346 67 118 632 65 176 185 888 72 203 262 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 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 837 714 1091 1317 66 1220 83 1635 2860 2237 1202 1600 795 184 1102 346 721 797 2133 2476 1791 456 516 894 557 4413 373 1887 1062 462 1795 2079 382 902 389 1244 1643 468 812 675 1551 2695 370 1273 1703 1495 566 2672 442 2282 728 1014 1283 1584 481 1485 404 978 467 1249 78 1898 652 426 1403 1686 976 1080 1696 1598 1560 1107 1974 698 1518 1374 968 2550 502 736 1028 817 720 1331 1943 957 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 111 183 138 133 36110 319 25495 331 236 207 533 174 108 52 127 75 130 173 199 81 120 90 101 323 68 437 289 107 362 209 83 91 357 83 181 122 87 145 286 226 86 496 146 76 289 188 299 92 200 375 58 155 73 215 90 88 17175 39086 90 327 52 96 218 181 210 285 259 16576 82 249 208 177 95 177 67 72 152 119 102 128 222 406 287 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 1131 638 314 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 1952 1935 1807 2586 4149 1948 2395 2476 1750 1422 1508 1598 993 124 1351 783 945 1413 4921 3008 2197 618 835 1847 359 3827 503 2898 1507 707 3225 4625 188 588 620 902 2893 799 677 529 2412 6622 163 1500 1824 1330 1110 1926 370 1497 870 623 2272 1574 219 2758 468 2029 693 1780 3986 3516 1673 657 248 915 3588 876 2025 2261 2461 2503 1460 988 1028 1790 3188 817 1354 3218 680 1811 2127 1244 963 1656 3043 1925 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 63 112 157 126 155 234 272 261 59 188 109 789 452 336 57 103 213 156 83 178 510 89 55 103 159 1137 406 274 238 69 80 104 210 636 88 90 317 414 117 685 157 69 80 532 872 97 85 487 74 119 170 262 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 355 818 91 103 63 101 75 89 73 118 827 205 988 66 119 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 66 580 57 195 81 148 99 59 75 148 89 53 61 129 257 677 302 70 64 95 63 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 162 155 374 64 585 84 248 240 172 208 167 162 145 72 115 56 138 234 77 71 154 67 93 134 215 71 126 104 103 198 188 202 227 172 100 136 238 158 138 146 193 96 86 247 91 259 286 164 185 218 161 171 118 625 337 244 119 99 120 121 82 187 84 83 139 284 156 369 128 116 186 294 107 74 107 135 64 227 184 180 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 127 79 116 518 61 84 181 122 59 69 57 61 66 96 109 71 70 115 134 65 108 167 64 86 109 92 83 115 94 55 80 61 73 326 70 69 66 202 79 91 245 62 78 101 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 2270 1429 517 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 4188 5836 15866 11807 22244 7786 7744 11358 6730 8464 4920 15293 2886 2605 12758 4946 3501 5578 3890 12422 9222 7730 6600 6982 5097 12690 4325 7079 15119 9454 14587 4932 8447 12532 7876 8473 8435 10315 5140 14912 7683 4422 10993 11245 13487 10646 11743 12663 14245 8767 9779 3560 7462 8781 14658 5323 8330 6303 8842 8195 9319 9652 5209 9585 7707 11438 18074 9769 7738 6818 8943 6424 10119 4433 12390 6436 5875 10760 4262 9305 4471 2533 4672 9781 4786 6451 7188 4503 8342 10184 7945 7691 13974 5319 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 58 65 241 131 67 146 98 197 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 724 948 114 3669 252 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 81 223 52 115 160 72 279 104 101 497 84 61 264 95 105 342 52 347 73 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 87 60 95 146 106 87 91 93 111 131 188 68 170 62 66 144 204 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 53865 77851 112860 108616 23492 8071 21767 11845 13542 9360 13026 8860 6907 725 5922 2102 5342 92056 10502 7464 4930 2681 37780 7332 4096 19467 2354 14978 7327 4359 13060 9290 1782 5467 103793 4610 11416 2532 4014 5810 11319 10684 2328 6743 12434 7927 3630 11749 989 12699 8717 5997 8531 9900 1458 6496 4388 108275 2974 7209 8098 26006 5804 6657 1227 5422 7571 7284 6195 10873 7680 22080 7240 4084 11918 113597 5741 6231 7202 7168 53079 2976 81612 6027 10143 9250 13040 108789 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 94 586 816 290 63 67 73 143 80 148 81 76 135 94 85 158 73 100 72 3028 58 58 64 202 89 223 57 108 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 1044 984 1408 1656 2105 562 1092 3016 2462 2178 1543 2082 623 143 1669 390 795 900 939 968 776 572 492 560 804 3873 349 1132 603 448 2894 1704 458 786 273 1014 1150 583 1009 936 1559 1027 289 607 2277 2009 600 2102 503 2222 530 719 1401 2561 419 657 246 1361 332 898 204 2078 653 306 574 1089 748 1268 1920 829 1212 780 994 900 1794 960 596 848 796 977 559 1176 1295 505 1004 2153 3544 1186 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 63 90 172 129 2126 1651 98 123 84 58 67 92 81 137 84 52 131 90 88 74 114 57 1479 3352 82 65 1342 87 88 114 143 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 102 197 145 134 102 94 84 89 69 83 76 73 76 179 116 97 204 142 72 74 80 83 123 83 116 120 105 106 113 153 65 105 77 76 120 78 67 77 70 57 163 171 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 429 256 249 86 188 233 675 449 245 257 75 108 218 145 171 90 128 64 154 55 116 757 141 239 81 154 269 197 87 143 236 114 244 85 97 178 203 229 220 189 274 235 190 375 122 607 136 264 175 160 92 139 93 186 186 144 140 228 140 87 112 198 125 114 77 189 151 86 166 93 385 97 132 110 98 125 75 152 137 120 196 245 106 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 70 134 52 261 753 645 138 192 89 77 62 958 200 180 92 66 90 94 74 81 56 364 134 755 88 104 53 83 64 121 83 77 133 73 80 106 62 423 63 61 91 74 125 92 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 182 127 191 252 278 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 133 120 98 169 134 71 81 110 91 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 249 203 470 725 1147 1364 817 2131 3371 2794 2302 1135 525 989 224 706 379 2909 2296 1736 233 512 563 5173 334 2318 1433 498 2151 2699 2119 379 2009 422 589 737 1366 3215 2222 2194 1154 413 3580 2827 779 2388 1229 1994 2185 309 441 472 730 969 1648 1858 1239 1932 2601 1281 1094 1200 715 2705 1837 3427 333 2220 2243 846 2276 256 477 224 1589 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 13845 10591 26623 40519 246 20935 226 36979 149327 125821 44672 18188 12436 15558 3514 10637 20978 134123 100099 71141 59 11774 19006 8063 173852 3856 41351 22735 6534 36157 121986 80 92716 18474 80472 5354 87 8011 11996 57341 148441 73 96909 39076 17983 5993 154062 51 118995 18902 96256 63 55085 34771 73 95075 8665 25395 6401 26753 244 574 79103 18872 125 73101 120185 100 20381 33114 39069 221 122361 74459 139490 16923 95051 98124 40338 101650 12472 28282 2974 82 26206 43041 32311 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 222 105 65 255 105 125 84 80 68 58 80 193 121 74 216 609 85 71 205 257 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 67 161 211 218 186 736 1098 872 707 4309 2294 291 51 1888 146 432 172 1124 753 531 81 98 189 1048 1242 177 1249 801 271 1077 1042 87 527 185 378 370 1166 1496 574 1223 102 693 3975 2194 266 878 665 435 502 527 3112 62 704 189 388 270 327 344 81 688 679 455 928 193 2119 643 526 826 385 817 155 793 468 454 756 111 101 207 212 174 2703 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 73 95 160 105 103 135 59 164 235 222 196 128 118 114 117 224 162 146 61 69 413 194 136 218 218 129 111 96 139 90 102 235 245 165 117 167 294 148 157 122 185 126 181 60 119 134 231 147 130 147 183 129 222 245 108 183 124 204 120 178 113 139 145 63 109 139 180 109 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 233 63 105 87 107 81 201 61 119 143 74 78 62 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 78 71 155 104 400 121 694 112 206 138 61 129 66 129 181 85 59 67 217 78 690 621 141 625 130 130 65 64 76 224 135 195 142 103 82 130 152 122 162 92 128 56 461 76 368 102 100 139 147 287 216 126 137 135 164 70 103 92 126 194 137 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 496 721 539 458 873 389 157 308 92 326 306 260 168 70 241 1003 134 870 510 167 740 272 421 283 115 233 325 231 406 280 823 343 148 676 441 238 358 199 644 255 65 163 95 133 246 459 283 273 429 373 217 342 293 471 351 349 121 302 69 616 818 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 58 553 1689 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 211 113 60 90 112 70 61 56 57 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 149 985 2000 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 70 147 70 58 59 68 144 86 100 185 91 55 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 101 96 91 180 102 282 195 163 717 328 262 133 135 125 76 129 382 73 397 207 72 283 110 117 86 110 130 235 138 234 55 126 589 330 218 162 98 165 80 519 100 74 96 95 93 150 80 89 333 133 109 61 91 99 201 99 147 78 132 50 397 653 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 118 111 759 68 238 113 65 102 123 66 85 61 87 63 53 63 59 156 108 89 81 75 52 96 112 94 82 112 113 100 117 93 58 138 88 100 104 88 71 89 83 95 88 218 64 69 66 84 77 120 92 83 67 94 116 77 131 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 78 148 62 156 263 87 90 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 460 788 639 529 1073 532 182 429 116 286 526 394 315 74 244 1129 109 876 548 199 803 493 378 357 195 254 360 289 586 334 958 508 174 714 495 261 407 243 900 408 77 188 153 72 110 289 450 312 465 554 309 284 509 296 566 426 355 176 409 76 672 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 271 438 284 220 691 310 91 290 148 291 216 146 167 451 75 458 295 125 428 258 150 137 121 176 255 191 328 173 680 308 100 259 174 134 137 130 588 229 93 96 141 241 133 219 349 200 156 256 139 226 229 158 89 180 486 718 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 7648 7364 22990 18447 26454 10455 12708 14287 9178 12701 10240 19857 15518 9163 3337 10311 4303 15367 13996 16884 15754 13498 5210 17504 6996 9330 19933 12862 21011 7574 10206 15506 21383 12216 11758 13858 9608 20821 10682 6245 13471 13493 16605 14005 15674 13644 20305 11229 13373 3546 12351 11255 21721 6041 12376 8709 14016 17607 12155 14306 5305 11655 10093 15533 24355 14049 8687 8685 12799 18021 12035 7926 16090 9083 6813 15098 8374 12572 7845 15104 13627 8383 14984 9978 5380 13492 13259 8368 9705 17778 9813 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 2710 2386 5044 2222 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 140 66 180 199 136 295 173 128 132 143 118 136 76 105 303 56 227 122 85 327 189 92 79 123 151 85 78 178 132 73 154 189 91 145 123 93 90 108 58 137 121 79 55 85 111 165 109 108 126 83 82 107 78 135 64 98 134 58 105 166 100 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 260 423 139 109 487 238 103 98 91 104 266 69 434 286 358 66 74 72 139 95 77 501 201 182 99 136 83 452 72 230 77 265 117 115 148 71 88 377 491 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 287 564 696 479 1802 2844 1053 1053 991 552 494 373 317 882 600 937 675 477 157 243 451 237 1759 461 3018 2061 662 2667 944 79 414 476 374 774 175 247 355 1139 1178 124 436 881 459 613 1063 121 888 885 497 1166 773 96 676 359 637 570 694 576 1651 154 471 782 529 582 1050 1129 592 326 1028 546 786 462 849 646 206 373 455 431 342 698 1022 700 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 894 125326 365 166736 145138 117163 180621 122376 39479 109260 18768 67045 100536 66637 45013 16454 56197 188022 22208 175246 137683 38528 169988 90112 68695 62843 41799 55016 88234 76678 110793 59373 175433 128068 36102 161095 109440 62365 77132 54536 169618 67175 13422 38823 33948 390 811 52857 112593 54175 79808 140022 95034 75874 402 85097 57091 137292 70231 76565 28360 65329 330 21286 165966 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 126 137 341 265 19700 35688 20853 16590 81404 29003 4776 140 22251 2347 8566 158 11949 7870 5171 238 184 2007 11353 44872 2754 41779 22175 4539 36190 10526 224 8652 147 7889 5027 178 10517 17420 10040 14502 274 6712 72113 27522 4122 26281 185 16422 7915 9735 6600 62885 277 8332 1466 209 4417 3704 6614 16437 339 6989 9725 340 36082 12592 9424 10543 7664 19649 207 8522 9397 3365 8620 133 231 162 2291 275 45448 80987 140 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 887 2352 255 4113 2898 2362 27209 11853 698 10699 380 1248 1723 1204 837 337 4922 5056 473 4823 2795 807 4013 1579 1319 1134 611 5115 7420 1406 1923 1132 24556 12095 717 3400 2186 1145 1345 1074 20680 1177 255 727 565 1125 256 1078 2085 1107 1363 12937 1601 1298 145 1425 1114 2615 1200 1470 579 1228 299 17816 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 68 639 302 100 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 464 83 220 186 99 127 90 63 273 143 63 838 244 84 183 95 176 92 132 214 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 70 120 77 58 141 107 87 86 186 65 154 144 111 50 119 205 152 78 82 72 145 75 104 63 80 66 58 160 124 317 143 233 124 53 224 71 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 72 68 57 64 94 93 115 224 181 66 187 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 82 100 114 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 82 80 90 74 87 64 63 72 65 82 53 121 69 58 57 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 2055 3952 1590 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 83 97 1750 212 1187 609 414 262 704 306 169 307 240 273 316 144 65 102 281 567 125 464 173 154 625 358 80 305 59 278 136 251 247 328 212 733 518 148 198 119 209 188 269 186 461 68 222 82 156 236 984 1925 205 196 160 178 207 214 255 258 103 712 216 169 370 85 203 139 94 154 177 87 71 137 611 908 71 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 601 579 1797 1579 973 1315 1338 1146 4122 2055 1418 665 1377 223 927 1192 2008 1928 1257 822 1016 689 1100 2498 387 2244 874 511 1907 1733 1123 919 771 865 1616 978 907 1945 2012 1878 1665 2180 2698 2010 445 1778 723 959 1531 922 1387 2445 1059 1424 718 792 648 1416 1033 728 1442 673 2043 1129 2714 2755 1615 2118 613 1643 784 1102 1252 1268 1696 725 1397 1088 839 1046 2208 3620 1073 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 741 659 186 1049 438 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 73 168 159 75 55 73 57 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 68 98 333 97 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 154 71 199 132 128 121 121 194 83 102 134 214 130 59 125 85 101 134 124 81 96 77 169 97 268 213 147 173 101 110 81 178 154 138 148 208 90 75 127 98 71 76 64 62 150 61 73 104 92 104 145 215 152 134 68 108 97 154 121 60 151 120 63 77 55 63 118 103 87 115 141 65 93 67 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 145 115 60 264 56 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 1578 2525 1077 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 133 235 281 287 655 1128 551 619 1016 458 297 391 171 432 333 750 571 416 109 182 215 784 217 1306 793 351 1093 812 83 270 206 171 421 268 302 579 944 102 416 720 437 297 622 94 468 343 270 481 787 502 204 248 264 548 620 82 144 685 158 558 614 530 566 203 521 214 642 252 309 571 158 195 200 118 91 661 969 385 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 858 392 337 921 396 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 70 83 187 183 197 53 114 83 125 100 131 80 67 84 102 129 80 74 120 83 193 62 82 97 76 112 92 76 83 95 85 115 108 104 79 68 85 157 101 74 134 93 101 131 64 67 76 60 132 83 109 134 70 71 82 95 101 66 167 55 118 155 106 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 55 148 114 421 146 253 64 62 144 88 61 103 83 53 105 108 125 65 193 109 314 100 117 149 69 79 94 93 208 113 81 121 131 111 107 88 162 130 95 66 122 213 107 86 109 130 85 527 139 75 69 100 81 122 62 159 135 71 170 61 94 58 160 108 100 60 75 118 66 105 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 115 74 1606 1500 95 77 145 157 151 108 190 145 171 100 68 121 117 687 1928 205 656 112 162 186 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 62 83 64 80 156 94 107 138 79 77 68 84 66 69 55 133 132 96 156 95 58 74 80 58 147 89 111 102 70 79 90 112 71 61 83 67 63 71 103 125 135 61 69 70 68 50 69 66 95 138 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 93 1555 334 238 552 294 408 268 231 374 464 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 270 437 216 85 67 64 332 88 76 88 583 232 50 98 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 88 584 264 54 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 304 220 111 166 85 190 92 200 186 251 75 271 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 75 65 61 178 111 58 85 73 63 106 59 143 68 57 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 53 61 79 63 100 84 126 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 233 164 113 140 207 74 92 142 80 122 65 95 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 80 59 158 99 146 130 126 119 92 112 114 89 88 102 53 91 183 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 69 1240 698 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 123 76 96 92 219 76 139 127 84 105 96 140 68 85 145 56 124 63 150 69 67 57 137 192 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 2443 1615 4313 3696 96 333 2064 1155 1056 1101 1543 1810 266 1352 483 1277 1931 410 778 585 478 1770 1345 490 1882 518 822 473 676 2255 909 703 1014 845 1267 2707 423 772 875 3813 507 692 537 1100 1546 989 1065 725 1195 1115 1082 2353 1300 719 402 507 2349 515 1748 139 683 195 793 1462 396 1055 971 2189 2906 76 880 1131 1052 1938 372 1228 1632 736 892 692 2985 800 584 1070 1543 2823 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 189 86 139 70 60 135 135 72 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 91 134 105 108 226 165 165 64 116 280 113 54 262 117 78 88 183 225 193 56 83 114 137 220 69 138 247 62 94 102 104 144 116 132 57 65 93 127 125 79 62 328 191 175 137 75 86 208 57 93 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 161 201 1216 626 1179 293 640 469 381 365 244 1195 174 61 664 209 75 252 121 715 627 367 385 284 192 1011 188 285 1180 601 1140 225 439 908 395 566 443 667 188 1072 763 144 781 611 1086 620 620 639 1038 574 474 128 339 466 1122 252 383 294 657 566 513 551 224 443 312 405 928 504 288 358 450 310 770 190 981 335 252 727 221 496 187 82 270 489 201 342 279 294 436 624 419 378 1060 352 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 35505 66602 98417 84548 12104 106804 8006 100126 120516 114341 114414 97906 54284 11089 77574 19766 71393 97774 97815 73282 41175 70440 54257 31231 42654 85796 23359 88733 114912 42947 102006 86412 30814 51160 96319 40553 81778 72718 39384 67793 102014 73670 41287 46945 115609 95373 37620 112949 18293 115069 96702 68586 96909 114770 25643 108945 33430 114211 31947 52067 7909 17114 58000 97687 23418 57801 88503 105619 92713 115519 105654 5974 71604 39023 116182 82745 83748 63569 82158 63235 30192 96012 74020 43099 113341 102406 114612 98690 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 229 153 60 199 65 61 161 88 74 248 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 82 75 75 86 50 68 58 62 59 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 68 66 71 60 62 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 169 105 356 269 76 70 74 103 96 60 70 99 67 131 102 119 73 109 136 71 60 82 96 102 74 340 70 136 67 71 74 144 87 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 133 62 220 165 305 239 70 82 212 129 202 175 92 92 71 81 88 118 245 123 174 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 129 143 418 70 60 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 168 189 708 357 382 193 71 128 1479 118 173 638 385 233 208 1562 304 135 869 904 111 301 1228 181 295 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 113 66 177 478 98 93 71 335 185 110 98 57 413 56 327 156 99 101 518 1069 657 167 98 65 278 68 454 442 127 152 292 161 150 77 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 147 114 164 130 242 90 249 71 66 252 58 110 61 131 131 116 169 89 180 992 163 83 185 247 122 84 112 238 245 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 177 155 320 228 69 228 65 60 113 309 130 288 82 81 69 53 208 182 208 56 58 93 174 221 78 126 319 64 99 80 64 97 69 100 172 73 284 75 115 112 77 75 326 169 173 84 57 88 205 103 114 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 96 63 9251 6315 85 98 147 125 59 63 222 64 210 79 67 60 95 119 98 64 55 134 72 79 4798 19530 82 68 117 69 7489 104 90 114 62 120 63 101 71 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 147 272 356 274 9290 444 5948 792 976 893 309 144 122 201 115 78 207 419 633 453 238 147 274 80 1638 86 1011 490 108 818 495 267 316 382 310 157 209 58 100 491 657 365 396 342 114 880 166 903 365 359 289 215 248 485 68 495 99 115 6096 16002 229 423 197 332 543 571 167 453 502 5015 357 275 1071 338 495 439 293 358 157 186 282 69 344 184 276 481 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 77 227 65 122 80 67 64 586 209 84 111 74 89 208 79 217 555 78 564 154 95 204 71 163 190 62 66 97 106 156 331 470 101 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 81 152 179 195 184 256 60 235 138 161 118 57 150 223 134 74 86 391 77 88 206 329 146 194 235 108 113 191 141 76 167 102 213 199 80 182 99 104 198 61 100 89 230 225 171 80 66 134 89 230 190 208 226 196 284 64 58 106 60 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 1378 1132 4551 106 1790 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 58 87 63 118 66 51 164 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 87 79 115 89 59 66 72 86 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 51 122 58 116 53 69 143 69 88 62 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 269 2247 1145 2826 1138 680 738 411 426 2221 247 196 1369 393 219 619 283 1114 1062 581 606 1769 394 317 2573 1109 2504 406 643 1794 485 931 655 976 410 2196 1117 253 1459 1121 1999 1170 926 1093 1904 1108 704 287 439 778 2108 431 544 572 1115 1052 878 846 381 557 454 803 2371 956 272 459 655 401 1360 441 1746 675 482 1411 413 683 343 225 426 949 293 613 466 683 942 608 482 2192 505 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 91 121 201 304 269 352 96 127 257 239 88 108 139 268 211 137 350 305 122 106 349 139 420 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 3626 9553 3046 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 77 66 258 430 60 259 370 119 761 107 93 453 148 238 418 160 318 359 230 350 63 268 222 345 59 268 220 228 407 215 460 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 182 184 145 226 74 215 219 66 290 101 332 78 65 190 141 214 120 136 280 139 323 79 70 69 146 129 135 516 207 82 77 351 84 135 161 137 154 92 87 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 61 55 68 137 54 52 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 73 71 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 7417 32045 10968 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 91 124 241 113 111 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 65 106 75 136 210 82 200 79 91 88 71 120 94 160 79 85 63 69 82 94 94 93 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 1293 5538 1896 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 82 84 117 86 91 165 95 68 56 71 111 149 72 121 64 75 78 115 102 67 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 83 188 149 159 98 62 90 235 149 143 152 65 99 115 82 105 116 98 126 62 86 70 121 77 192 130 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 95 51 61 50 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 75 245 96 245 422 344 152 159 222 116 135 172 154 284 225 170 229 255 189 130 403 189 386 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 75 140 82 115 103 216 131 62 196 101 104 200 88 107 98 133 60 95 80 224 53 110 221 89 82 70 72 97 99 114 73 69 272 84 127 124 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 64 60 65 92 72 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 55 153 119 66 60 107 71 75 89 67 66 65 75 100 58 57 116 64 69 61 81 73 54 87 102 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 60 55 126 125 119 70 62 93 73 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 129 81 466 271 220 88 138 561 678 111 163 339 108 263 217 661 138 115 190 156 96 313 50 289 138 228 336 408 100 158 140 247 277 143 475 250 531 575 376 436 472 93 102 263 156 98 155 119 365 384 314 62 186 431 323 145 251 677 322 314 243 558 129 118 201 330 215 94 669 388 231 71 174 211 542 300 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 469 182 224 819 322 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 92 91 598 276 2960 120 676 475 121 187 1735 393 120 194 175 129 547 641 110 60 129 71 435 667 295 279 891 74 87 123 122 155 157 147 966 57 440 1502 206 168 241 79 114 1521 591 238 1062 5117 376 97 66 628 162 775 226 137 1544 538 140 195 239 847 135 872 58 89 120 74 572 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 534 170 74 65 247 1950 512 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 589 113 127 1596 391 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 142 189 256 232 213 189 251 224 148 242 199 212 120 163 315 205 1121 633 177 174 541 316 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 1554 1368 1133 1901 208 1052 258 120 2148 372 64 1620 203 186 2103 294 303 249 1099 1160 976 316 348 274 305 835 232 1162 393 906 1580 968 1264 1940 132 206 359 893 257 336 221 1361 1393 236 339 197 257 1540 2064 1061 170 264 171 168 410 74 323 1916 298 296 139 1825 1383 286 81 185 1166 277 157 252 227 1833 352 346 190 280 231 289 1416 189 251 214 169 335 966 288 1415 261 324 2003 2497 1662 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 53 104 50 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 97 80 410 119 233 118 95 124 69 92 71 76 172 129 125 128 55 112 83 72 65 219 141 94 59 53 65 109 84 84 120 113 274 808 89 84 244 81 418 66 68 114 69 62 98 61 120 67 54 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 95 128 122 81 121 101 168 59 123 79 85 55 76 88 113 74 87 68 114 95 146 133 132 144 129 108 119 113 138 137 163 106 90 136 117 108 81 160 91 87 89 205 80 111 135 161 86 80 55 133 63 120 124 141 111 114 133 80 152 125 99 85 143 82 96 109 66 120 59 100 69 118 86 55 67 98 79 143 104 101 150 362 162 168 68 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 235 91 255 236 317 157 92 124 156 153 93 202 106 228 220 183 216 189 219 128 191 231 162 141 153 110 179 226 155 73 172 183 124 163 221 264 71 172 307 166 190 148 193 219 185 256 161 267 181 189 118 70 258 90 199 225 147 177 194 157 98 198 162 177 298 144 204 126 160 225 159 165 275 118 204 72 243 179 99 156 166 172 227 136 173 226 198 190 150 228 217 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 55 50 84 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 428 345 55 82 52 78 104 69 62 80 137 95 83 172 74 88 75 80 82 77 65 346 636 136 89 126 96 468 81 65 81 116 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 58 109 78 138 61 129 87 119 68 95 80 76 73 73 88 119 86 88 60 119 66 113 100 142 87 54 85 104 85 64 79 82 101 61 108 67 61 89 114 80 106 108 79 81 87 69 172 78 73 84 67 108 91 86 68 108 81 62 76 69 74 77 105 83 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 71 939 135 1210 71 125 132 62 178 98 62 77 211 174 216 164 143 211 83 153 236 61 794 105 128 154 68 65 165 128 295 78 134 88 158 74 149 61 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 349 358 811 605 10240 740 111 5073 1751 1552 898 788 1865 461 98 722 269 895 198 595 753 456 94 409 549 431 1957 281 1596 576 651 1059 577 113 769 444 566 930 125 533 721 837 1027 512 692 1219 709 488 992 250 1193 788 962 61 899 1014 90 559 399 360 68 327 629 5029 12672 585 730 307 462 448 272 378 810 1298 5760 524 453 910 88 72 395 487 468 571 284 121 301 528 288 477 660 376 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 205 172 531 422 443 268 497 308 201 197 106 255 562 550 286 312 613 345 448 445 234 288 489 274 259 554 578 382 85 500 354 309 760 85 425 516 279 529 507 255 304 284 222 260 620 437 231 385 350 182 375 80 358 577 447 233 206 371 198 658 207 499 785 620 348 663 331 481 746 341 220 243 133 306 346 450 141 320 274 175 466 260 361 333 411 500 228 348 592 331 127 132 210 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 81 163 76 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 122 95 60 140 82 57 73 83 88 104 73 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 362 290 465 130 495 131 804 624 86 89 676 637 110 372 278 341 481 266 491 183 317 518 703 309 324 62 664 164 449 88 132 545 429 276 254 228 1079 202 335 92 247 165 99 484 85 304 263 211 693 136 605 400 322 587 341 267 630 165 424 96 1162 361 206 471 373 588 547 272 117 510 546 62 470 361 183 298 711 303 303 59 142 59 127 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 57 83 135 61 75 123 74 73 70 61 69 88 105 79 150 67 62 74 74 87 63 52 76 69 78 70 68 91 60 67 111 80 60 78 57 60 56 87 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 1390 1074 638 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 163 241 251 312 91 266 290 286 167 245 327 278 103 187 174 153 207 90 283 57 287 279 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 1454 276 2646 2102 215 701 181 154 673 707 439 595 167 139 1776 2453 661 1618 960 1673 465 257 1150 720 178 962 2110 895 960 981 751 773 1365 945 623 1130 1315 569 1344 2572 162 1029 1356 1873 265 1460 1002 545 1449 1767 710 1006 1354 1985 1618 179 1891 536 1257 452 1156 453 166 958 2151 231 238 1004 583 1311 1742 351 319 461 881 1897 216 1076 1504 777 393 159 372 1908 1173 1398 850 245 1716 1319 176 408 338 403 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 65 85 72 60 71 98 82 115 95 98 60 64 73 55 168 88 90 82 100 75 129 110 80 69 120 100 120 105 77 97 66 61 164 134 80 74 126 109 98 79 79 150 102 98 118 61 78 101 84 61 104 76 85 89 75 76 125 183 110 111 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 94 54 83 57 71 64 80 64 74 78 68 87 65 66 76 58 77 59 144 65 60 67 68 118 84 97 80 85 70 72 83 60 56 73 75 70 73 62 82 66 69 83 64 139 77 68 55 60 64 55 83 62 85 70 68 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 189 93 331 397 357 125 94 69 138 268 263 184 507 491 492 420 583 424 417 327 139 209 202 119 294 540 136 595 423 157 72 205 487 471 368 171 345 435 334 435 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 8068 7627 15492 15760 12662 12135 10935 8464 12726 9514 8649 14599 7213 6972 16745 9145 8117 10276 7912 14876 9196 9629 12264 7544 7356 11825 8584 7607 14513 10088 14888 8725 9537 13103 12118 12869 9869 10469 7910 15577 10018 7731 10788 14610 14369 14837 17189 15359 13528 9978 14777 7889 12501 13140 13987 11187 9218 10724 10407 9455 13179 13499 9760 11417 8880 11339 16142 13972 8301 8280 13339 8613 14986 8284 12705 11482 8899 10856 7936 9371 8055 7306 9665 13788 7862 11861 7153 9194 9895 10262 12009 9699 13831 10215 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 761 3718 1588 1186 447 7511 258 10590 4580 5643 6650 2574 1089 328 2003 798 2196 3771 5603 2518 1340 2437 513 1079 1060 7742 891 11581 8087 1763 9619 5829 413 1165 3381 759 2156 2249 1379 1668 3397 7830 711 1169 6944 2195 1203 5916 508 3268 3075 1404 3481 5169 388 4793 710 4653 1399 1322 157 415 2199 7121 644 874 4455 3682 3599 4088 4527 223 1532 820 4740 3661 6569 913 3033 2487 545 2522 1074 682 3512 4605 7819 4979 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 449 471 960 902 2759 579 662 1286 730 525 333 680 480 482 937 472 449 682 457 860 398 428 615 461 301 753 489 467 711 588 743 752 661 768 330 769 651 441 475 961 377 488 514 746 746 795 753 600 934 492 554 425 384 504 870 534 498 600 554 306 683 546 554 852 553 1409 2881 571 583 568 631 359 578 300 542 786 2362 563 452 397 367 469 402 717 557 738 468 314 610 563 590 449 698 430 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 136 449 297 58 54 340 411 74 222 57 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 283 422 596 494 738 1152 426 1785 1727 1520 1761 1265 471 80 853 221 550 403 962 632 473 167 239 379 523 2977 258 1853 1085 392 1717 981 161 649 409 511 585 152 528 686 870 1239 249 533 1929 908 316 2612 143 1484 708 708 790 1507 146 827 284 432 358 421 267 542 482 1189 178 499 806 379 885 846 1068 373 653 477 1638 377 865 554 570 705 220 324 413 276 325 1350 2058 525 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 148 265 294 226 113 321 424 271 167 285 216 102 385 125 317 217 115 265 137 120 315 138 148 299 269 266 111 59 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 2068 109 1156 92 132 133 90 77 64 50 137 86 187 131 116 171 129 57 87 72 143 89 95 129 126 74 91 80 54 66 820 1445 116 152 60 90 67 1027 136 151 56 71 98 106 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 82 120 141 67 72 62 57 145 129 74 115 58 62 166 133 93 121 95 83 127 112 57 129 172 88 106 109 85 161 145 127 76 103 62 67 141 100 56 71 83 75 149 110 111 125 130 94 51 101 64 179 91 68 66 101 135 99 96 70 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 249 425 542 629 188 681 185 791 392 291 474 381 246 294 334 114 173 357 690 589 391 321 255 161 188 551 100 973 501 139 893 758 521 270 439 257 327 212 164 286 811 1051 571 671 747 337 108 549 356 420 459 215 587 412 340 604 155 620 179 317 163 169 412 568 509 249 691 513 423 642 656 125 665 223 330 235 576 228 492 625 246 475 361 109 472 453 562 332 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 64 64 56 73 53 73 58 76 73 58 55 67 57 91 83 67 74 63 66 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 729 461 217 495 455 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 75 58 71 62 55 70 72 70 145 184 63 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 79 65 576 278 115 188 181 143 194 79 61 79 214 62 359 648 317 367 126 122 60 71 68 231 135 97 153 188 72 148 190 63 135 283 199 182 351 114 55 81 199 142 280 237 118 80 120 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 79 141 72 84 91 70 75 74 105 84 61 104 54 65 59 66 267 68 69 76 103 52 66 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 70 103 79 95 123 93 101 68 90 60 55 56 58 139 127 80 112 101 63 94 70 84 64 78 94 71 61 72 130 60 66 78 75 152 58 64 71 73 105 67 305 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 67 55 58 131 374 102 198 172 205 271 59 93 74 60 109 63 100 122 372 65 249 417 179 203 50 125 101 116 59 148 75 206 64 257 191 106 157 84 54 70 87 85 275 69 171 102 150 338 298 63 85 129 141 196 119 66 134 51 73 64 179 182 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 152 126 232 337 272 53 195 235 159 209 393 294 300 213 460 113 259 698 570 114 277 222 282 227 394 172 315 258 146 512 128 402 443 251 216 236 205 571 194 390 271 205 157 348 598 210 237 192 182 95 370 333 591 204 399 228 135 354 229 722 414 196 62 137 508 184 718 172 183 214 162 200 127 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 70 73 57 104 92 93 54 209 93 103 199 110 78 68 259 86 119 73 55 51 73 73 76 111 62 63 92 63 84 70 79 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 183 140 201 275 363 329 266 140 266 322 357 320 216 449 175 201 646 538 128 294 246 347 230 430 298 301 337 282 450 166 400 341 239 272 277 161 445 201 246 365 289 238 367 488 230 248 219 177 135 292 343 525 306 56 452 249 185 359 210 734 413 237 94 136 482 150 575 153 195 226 246 242 159 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 577 331 1301 1240 263 411 116 776 1551 701 535 1097 1293 344 1239 364 551 528 258 1262 1022 373 723 726 1880 435 806 638 468 1129 530 473 1388 452 838 1575 76 738 840 1182 337 543 695 725 1425 307 1066 354 1198 1165 1072 785 839 519 508 688 473 665 876 334 989 439 521 830 532 142 401 1254 983 193 1266 1070 1245 292 485 1292 965 1339 395 139 971 620 68 577 619 479 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 1883 289 134 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 71 93 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 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 9083 1193 617 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 132 136 167 180 153 128 106 117 157 155 138 162 75 103 131 101 60 68 115 91 145 132 106 122 109 65 115 81 226 74 162 139 92 153 169 68 58 113 73 119 115 93 129 155 157 98 88 159 110 87 165 77 149 138 130 82 114 166 88 142 92 119 154 189 126 88 105 76 113 138 130 110 119 140 91 74 72 187 96 69 117 92 136 74 73 108 158 122 136 109 137 138 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 11783 3780 14569 13872 184 1096 138 1281 3600 2674 237 572 689 83 477 282 495 6119 3328 1935 1587 96 3377 408 257 5933 274 1432 914 335 1625 2983 284 1084 4661 1187 492 95 302 338 864 2598 129 2486 306 467 384 6510 75 2600 395 1079 629 244 87 2718 221 4546 390 660 130 178 1042 787 109 925 3792 140 194 789 1076 124 2514 967 3077 3168 2242 1424 320 2017 5589 114 9519 352 150 282 333 8103 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 54 80 323 243 240 59 178 152 215 478 142 88 58 197 345 262 149 230 138 163 195 199 131 98 252 236 108 159 121 1121 122 264 93 67 221 132 155 71 140 208 202 212 54 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 5469 1180 12208 8634 1904 3603 1200 3936 3181 1465 2658 15628 7808 2081 10766 5000 14187 1139 1342 5918 5598 285 4684 6087 9116 2350 6355 4340 1936 10859 6745 2098 3762 5574 1749 4502 12611 162 9025 11085 5778 1314 5086 4995 2898 13875 10494 1807 2821 3638 5621 5495 4499 3209 3016 1805 4581 1136 8580 8663 1220 1871 6066 3172 3411 5857 2809 222 874 3936 3718 1217 7744 4269 2633 751 1398 5238 3263 5639 3935 274 8444 7275 348 2411 1636 1263 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 836 832 1244 649 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 78 79 174 132 76 78 65 262 71 79 67 56 71 83 95 76 169 171 60 92 62 114 58 64 88 82 142 59 79 160 73 109 68 97 60 73 54 64 85 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 442 455 66 230 896 287 399 260 426 195 519 183 69 499 444 215 191 493 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 178 150 72 302 328 61 247 148 217 297 184 62 448 259 54 313 262 65 295 248 246 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 455 389 102 140 147 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 92 96 3823 1955 160 99 90 58 106 64 72 128 59 62 57 122 116 68 94 77 97 157 72 109 101 111 121 79 90 174 168 86 161 57 63 63 73 1130 2649 88 88 80 63 137 1372 54 63 108 82 72 89 59 87 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 457 332 945 1037 682 1024 1048 647 650 1334 719 235 948 345 688 388 459 1046 705 120 313 566 611 1655 357 1206 659 564 1211 636 350 1054 348 912 1256 134 556 860 819 563 503 763 702 1169 417 1072 327 900 589 1107 574 551 368 509 398 402 681 1008 713 571 422 973 644 237 402 648 649 815 705 1029 253 503 889 478 1131 480 146 912 604 177 447 609 396 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 56 53 93 73 99 78 73 116 108 56 62 87 76 88 69 113 100 64 92 89 60 64 89 71 61 116 91 103 97 109 69 123 76 88 105 86 82 61 83 78 63 108 81 115 102 72 88 69 56 80 80 64 112 76 60 117 84 126 59 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 285 180 473 633 1926 202 1570 278 585 371 379 1200 558 178 801 194 260 241 357 681 593 329 624 396 617 186 255 163 339 299 423 288 600 170 779 939 93 473 694 494 369 527 512 417 760 164 408 389 398 401 558 454 373 357 342 295 227 451 1298 1293 1985 272 188 453 687 447 114 234 403 366 1002 460 379 543 105 305 407 229 554 442 71 726 671 150 262 369 219 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 61 86 124 100 174 121 142 82 92 66 108 59 205 107 95 68 88 128 177 69 76 97 113 215 132 129 86 147 100 92 95 83 159 112 131 109 88 120 86 70 106 114 144 163 98 64 145 116 54 167 91 89 137 62 158 73 121 230 82 114 64 93 119 80 88 69 139 137 55 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 470 202 87 60 67 56 131 141 164 539 216 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 56 76 58 64 57 155 92 58 69 55 81 78 104 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 102 105 78 70 171 85 99 161 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 7487 8000 9736 15265 1025 5679 488 8527 6258 5477 11478 9087 2406 211 6873 1240 2476 6763 3760 3507 2449 472 4516 2231 2957 8560 1517 8638 5863 1596 9028 4384 706 2501 5401 2380 4056 549 4340 2870 8564 4084 374 1473 17490 7058 2266 5775 841 6409 3211 3011 6112 14830 479 3011 1090 8455 1653 3887 365 935 2817 4044 489 3596 3732 1203 8493 8597 8067 535 2227 2184 4859 9270 3201 2865 3244 3415 4272 1116 8980 2360 822 12045 13731 9879 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 132 204 91 127 266 279 300 164 178 181 176 241 218 104 143 150 136 181 78 68 192 147 104 149 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 101 97 109 148 130 127 122 158 63 100 74 61 78 66 166 150 143 63 121 99 57 95 64 149 119 58 102 132 84 100 111 57 89 110 139 58 69 109 65 116 127 157 100 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 99 71 62 124 63 96 88 106 118 58 85 117 84 60 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 155 143 504 112 262 4682 220 6414 1819 1312 6940 1974 419 74 724 262 1402 284 79 529 238 117 405 347 7688 401 7405 4299 689 6529 373 499 354 438 1105 403 391 673 1032 161 95 219 5498 657 554 4659 2138 1111 511 478 3566 302 315 182 196 564 282 98 209 474 3240 265 415 313 339 4450 649 2116 119 467 445 2612 207 356 528 682 618 543 118 224 2299 3726 364 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 79 79 104 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 303 262 181 331 666 718 562 104 128 74 69 280 308 347 413 87 424 126 75 70 56 390 420 99 803 609 99 344 59 279 106 650 84 81 387 76 68 83 83 467 133 137 383 53 85 76 97 64 561 763 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 794 558 206 609 413 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 66 80 102 66 82 72 81 70 74 64 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 118 81 74 7190 9925 7880 11677 692 565 9102 1909 4137 510 107 277 4041 1930 11645 6032 2570 11634 860 294 545 4627 5211 997 974 10147 9132 3163 858 358 392 7954 995 109 2687 621 53 4142 1404 1128 8122 213 761 178 831 83 173 507 7572 12454 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 94 100 749 483 146 63 67 115 86 146 83 74 64 59 62 126 97 77 119 102 106 66 92 100 188 721 92 90 78 407 83 100 60 62 114 80 106 110 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 58 73 94 53 65 62 64 68 67 59 73 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 202 293 66 212 267 368 287 102 95 128 111 132 80 403 136 159 63 113 313 81 229 283 86 316 1228 102 112 201 156 167 82 236 141 411 209 142 495 473 116 69 63 306 1139 61 133 66 150 131 188 165 705 829 141 115 236 109 728 92 1154 243 141 81 376 400 165 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 81 96 82 132 277 343 262 271 240 293 96 221 105 72 252 199 120 69 148 85 451 63 378 263 78 327 246 69 94 70 230 94 120 98 257 306 59 112 379 256 89 333 97 221 96 92 239 328 94 181 86 108 99 169 108 181 83 227 133 256 278 268 121 84 218 90 181 90 111 190 69 98 97 133 179 308 384 130 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 5827 8479 4121 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 160 251 276 13958 17585 3949 8484 18571 1390 550 1913 711 1402 1029 393 478 180 457 543 10561 633 23156 18532 1108 19853 533 471 575 866 856 746 651 1151 1151 7980 363 1528 14538 9060 1963 182 863 6219 258 204 68 164 336 323 865 12799 128 820 289 410 18173 2067 2434 1178 1045 7792 458 185 996 2031 450 1338 62 241 5442 8185 621 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 113 197 106 244 115 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 97 58 60 59 111 68 107 86 73 104 75 85 79 88 68 66 77 64 60 90 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 472 89 436 61 55 71 61 98 137 60 61 53 62 60 303 492 129 83 92 79 62 303 62 61 142 116 70 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 59 68 56 66 165 61 181 61 76 93 51 63 295 67 79 130 53 116 62 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 1068 917 1423 1715 190 1318 229 156 1878 1428 1273 943 60 133 2135 796 323 1634 398 878 879 1322 1303 1027 886 531 873 814 2254 379 1978 1348 574 1935 1362 600 828 513 1029 1469 855 1030 865 1500 1783 426 664 2020 1846 656 1551 790 1417 818 860 146 1276 1570 660 1135 409 1236 77 550 1164 155 236 1037 869 752 1284 1050 1563 1433 1430 1368 112 962 969 1074 925 129 1225 1139 977 1267 716 1130 1322 796 1321 1393 2140 1048 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 95 110 148 219 5535 4122 202 108 78 92 176 106 144 63 80 85 59 58 97 117 78 204 66 87 226 87 81 91 199 113 80 143 135 159 100 154 99 72 102 164 172 88 4097 6202 102 98 81 96 97 3038 77 68 91 99 76 81 70 73 157 113 134 69 116 175 169 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 3433 1566 58 74 76 226 57 57 121 84 58 78 75 133 127 160 97 994 2433 98 92 94 1238 70 206 62 66 58 63 112 142 75 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 73 59 105 1683 173 1186 247 166 174 113 126 57 119 64 158 106 71 71 85 57 290 241 175 66 252 191 82 123 70 126 222 228 104 167 103 119 191 139 110 79 1197 1808 97 75 79 185 89 177 172 168 931 82 70 66 142 79 62 90 144 63 66 55 195 222 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 83 92 61 80 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 671 630 1165 822 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 62 67 67 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 65 113 60 131 828 479 230 238 188 396 138 79 92 84 75 164 108 86 81 114 74 88 271 131 117 76 271 119 88 186 79 150 68 123 109 140 184 132 168 106 303 135 266 112 144 160 130 85 243 130 78 186 79 291 937 80 83 165 139 223 237 169 172 458 137 141 444 133 108 134 151 80 88 136 113 190 217 398 174 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 108 71 163 176 58 208 216 144 114 162 82 100 79 56 98 72 83 138 79 89 105 178 128 82 146 97 106 196 85 224 67 208 90 114 157 94 72 92 78 62 107 133 81 79 130 125 168 75 74 193 93 138 77 66 103 68 118 129 134 92 183 94 83 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 86 82 75 56 59 101 105 70 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 52 54 162 66 60 258 66 84 93 59 71 75 71 85 63 96 73 122 80 123 89 58 94 128 134 86 61 52 106 61 101 98 113 71 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 71 65 63 112 90 76 75 106 81 130 88 83 61 63 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 2105 1270 82 72 57 65 57 76 1344 1763 63 66 865 72 73 62 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 494 432 799 812 30764 477 20049 743 416 303 175 324 185 81 255 167 322 393 284 397 330 145 401 199 125 673 164 781 480 222 736 278 102 280 343 303 397 128 171 161 362 370 163 218 234 274 299 396 92 336 131 323 340 236 217 238 91 513 244 315 17800 29232 281 230 205 329 234 220 208 461 312 18661 397 232 411 445 219 247 232 374 481 161 879 221 211 250 337 546 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 2323 1125 4229 3460 805 1003 591 851 2346 1256 866 6619 3981 1594 5580 1771 2776 869 4925 5174 4303 753 2220 4301 3890 1926 1763 1467 802 2631 1707 4501 2526 4894 921 5105 5941 374 4251 5022 1704 4052 3170 6580 972 6362 2708 1960 2456 2387 1372 5817 1894 797 2730 4875 2143 997 2417 4595 393 1004 5010 857 2988 5113 5447 580 701 2365 1158 533 6073 4385 2301 920 4305 5698 1576 5438 1342 443 4134 3200 954 847 847 854 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 1743 6079 3252 3526 373 3891 370 3813 4229 3920 3566 4395 2787 81 2772 1507 2962 5901 5175 5458 4068 5392 1341 2396 1617 3683 1321 3620 3800 2622 3574 5401 255 2301 6401 1918 3004 5074 2746 2685 3672 5853 324 4312 3645 4546 2243 3771 209 4885 4627 2262 4683 3520 240 6272 1073 5466 1991 2288 120 314 4519 4216 206 1858 5564 5958 4328 3768 3829 211 5771 1871 3864 5975 6103 2399 5856 5178 820 6600 2140 1826 6053 4045 3581 3981 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 88 83 2771 3264 3009 3511 2607 3126 2135 3288 73 642 3128 84 2278 64 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 61 74 224 69 124 123 90 71 608 62 146 162 154 134 82 77 89 184 121 187 161 99 150 179 82 59 142 95 216 108 64 106 95 63 277 191 91 98 77 97 91 125 92 156 226 69 79 63 108 70 60 111 70 330 69 101 112 94 135 61 54 129 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 697 3023 1656 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 209 151 220 238 6176 131 1927 370 346 401 245 342 156 217 62 171 94 273 263 256 234 116 105 126 856 81 250 152 62 437 616 133 128 70 256 114 116 109 342 376 130 225 326 263 127 339 159 542 148 119 277 357 157 252 64 192 107 643 3921 343 114 177 287 378 324 248 203 1917 355 198 229 181 142 216 135 315 266 146 209 461 615 181 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 59 82 59 73 66 58 72 59 78 68 60 71 67 58 84 74 78 71 61 72 83 72 69 77 59 73 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 340 408 1116 551 2636 496 2073 3187 16085 10953 6258 8551 624 164 3751 304 569 544 108 146 131 117 652 260 2348 16272 233 1040 509 420 2823 490 399 524 254 430 820 130 2740 3117 1168 127 390 124 9944 5838 474 4761 300 13884 781 405 1190 11458 461 125 191 443 307 772 2096 2498 111 282 287 685 283 296 3587 1422 767 1410 175 368 12891 296 80 529 695 210 310 288 798 429 261 7599 9055 533 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 63 92 228 197 64 141 72 67 64 68 86 170 161 100 95 103 265 219 58 244 168 81 57 109 70 92 211 63 70 145 87 74 74 89 122 184 143 83 111 126 73 78 119 106 148 190 77 73 63 184 75 97 128 84 147 209 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 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 151 246 659 199 2276 284 1741 2153 11691 7966 4941 5975 273 98 2359 120 336 323 69 76 435 88 1558 11379 116 701 340 215 1808 245 206 277 170 167 394 1792 2066 644 60 179 7504 3748 288 3459 132 9887 537 152 693 7740 292 74 198 272 140 385 1423 2514 189 157 346 187 150 2423 1081 470 1152 193 9744 112 279 458 161 184 405 229 159 5190 6349 296 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 8618 7340 53 83 67 71 84 53 95 66 5763 9953 63 230 58 4207 61 164 99 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 69 1322 908 89 75 64 106 53 89 60 61 58 61 56 69 80 134 1032 1393 86 680 92 83 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 426 415 933 546 6808 326 4423 2406 13533 10035 2951 8318 342 210 3313 210 308 375 142 108 109 380 487 393 1511 13985 103 650 328 182 2012 519 511 242 163 301 559 343 2156 1729 1122 194 328 81 6335 4429 307 3297 539 11697 403 215 1278 8130 609 141 96 434 143 1086 4413 7291 94 341 671 526 225 815 2845 661 935 3069 145 267 8269 260 69 214 614 134 349 824 727 413 693 6500 7132 468 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 119 53 140 287 523 413 372 540 260 119 3599 3379 289 115 2286 102 186 80 123 132 85 74 176 1416 597 85 671 473 132 588 93 170 190 111 172 378 1494 1786 502 112 296 115 3587 2805 149 1020 75 179 424 162 370 3226 193 118 100 267 141 316 410 476 152 355 226 262 90 70 1647 608 460 225 236 136 609 70 50 171 253 153 139 164 152 2503 3627 195 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 88 70 54 68 81 103 91 86 78 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 270 265 332 68 470 252 1294 326 125 103 66 71 84 155 414 286 88 80 95 61 167 146 146 182 820 358 353 276 205 154 222 103 69 380 187 60 108 176 195 61 142 140 78 99 87 81 63 1634 83 127 251 278 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 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 69 655 486 316 1545 1154 283 965 454 98 1572 227 83 60 277 139 127 856 527 369 1387 144 957 123 519 405 66 377 115 337 757 148 70 66 729 803 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 63 60 65 72 66 72 65 60 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 151 149 617 235 238 78 256 231 286 238 657 276 186 100 125 58 219 254 196 256 167 89 231 55 204 524 77 128 59 80 296 254 153 381 310 113 167 83 148 355 216 178 309 293 267 302 92 328 50 303 319 322 226 318 161 136 112 237 52 89 231 324 345 60 114 143 111 276 180 229 173 131 443 221 441 172 65 262 391 192 95 100 186 185 366 474 235 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 76 638 706 62 63 104 66 61 74 107 66 66 62 50 87 68 492 770 70 77 381 82 54 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 145 69 88 252 147 986 175 68 116 108 158 222 66 58 193 71 108 135 55 337 131 253 118 163 150 125 74 62 267 85 53 59 54 81 104 95 63 921 75 56 172 192 93 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 85 89 139 92 604 62 154 103 250 125 82 88 65 85 132 120 59 72 610 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 370 285 1224 480 75 523 460 481 790 577 392 143 271 74 381 504 197 353 275 195 362 70 379 861 106 142 73 137 609 463 304 685 451 250 267 100 348 606 463 163 427 389 337 535 163 468 107 584 499 451 503 613 228 154 80 393 154 536 211 322 106 363 408 322 351 836 407 632 302 406 702 298 119 239 387 52 244 611 717 373 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 166 550 373 286 789 2277 800 2116 2309 1532 1057 357 561 300 156 264 690 1133 1910 520 371 231 169 120 3378 148 3131 1467 277 2372 1749 80 156 547 193 437 264 287 230 1099 2534 61 1123 1489 427 290 1833 52 1805 670 446 1441 1357 1165 399 893 239 518 200 750 1023 1285 194 1630 720 620 635 749 173 651 173 2007 714 1416 591 958 1786 108 413 152 177 654 1005 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 382 279 544 504 1571 1038 1276 92 175 146 202 92 168 99 82 115 261 308 899 689 389 126 375 208 110 99 177 1240 780 229 158 372 121 284 480 210 252 112 70 109 87 1628 158 381 290 169 194 169 63 143 205 283 107 120 170 792 230 355 256 168 1272 2370 430 710 214 235 938 95 87 375 132 1029 322 100 179 348 1173 336 101 574 496 108 695 189 157 152 175 275 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 138 71 782 384 338 75 300 58 87 69 53 101 86 97 83 80 661 374 111 118 58 64 66 82 74 107 439 77 162 80 56 79 89 100 80 70 346 89 416 67 165 115 131 64 243 88 54 121 81 107 85 89 82 108 62 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 57 68 52 62 135 94 158 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 94 120 138 152 114 298 238 155 183 78 139 81 79 188 242 191 92 61 441 198 106 72 190 214 54 111 142 169 85 79 147 281 60 106 187 162 64 289 57 241 76 94 133 171 166 106 131 200 77 151 217 110 126 195 193 140 136 211 94 188 135 114 264 77 74 110 82 161 222 116 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 1832 4128 1683 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 61 55 151 51 63 111 155 55 123 63 59 149 56 52 105 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 211 272 230 362 537 261 277 334 247 225 214 239 122 189 119 116 198 702 431 318 88 108 266 559 69 407 221 115 457 652 94 93 108 430 113 99 70 342 921 221 269 195 167 268 83 252 128 98 337 225 406 61 282 119 282 519 454 256 79 125 519 131 274 348 341 306 216 144 161 270 461 128 155 434 99 302 321 189 139 234 379 259 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 117 57 77 166 51 76 71 61 148 84 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 71 265 182 69 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 408 587 1616 1117 2234 742 707 1135 626 857 497 1461 254 280 1223 507 369 583 349 1216 909 777 611 710 533 1290 396 691 1499 903 1384 486 824 1217 779 875 836 1064 485 1389 812 510 1043 1079 1349 1039 1168 1242 1377 857 956 398 670 876 1494 533 807 646 892 808 923 945 528 968 794 1141 1769 965 762 586 849 676 978 419 1274 635 601 1002 456 934 439 287 504 915 478 595 679 460 833 985 805 788 1347 562 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 6499 9618 13337 13385 3817 1383 3366 1970 1946 1400 2056 1385 1114 154 939 361 876 11406 1671 1222 830 411 4544 1247 662 3122 360 2554 1159 726 2188 1360 323 855 12120 740 1786 454 672 917 1871 1770 379 1097 2056 1402 614 1805 172 1998 1342 902 1437 1531 250 905 723 13105 513 1178 1315 4280 936 1037 239 789 1153 1220 955 1781 1285 3408 1128 645 1848 13725 872 965 1214 1165 6285 477 9995 971 1599 1485 2095 12839 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 91 107 150 168 402 53 208 337 281 268 191 216 87 189 115 96 117 118 94 59 75 108 430 113 62 340 177 58 100 121 123 71 115 120 187 100 110 268 249 62 247 260 61 88 157 269 82 165 115 386 69 57 115 106 155 233 88 151 155 96 115 180 135 107 93 132 171 152 130 268 385 142 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 89 740 567 59 59 532 1093 467 89 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 74 63 95 57 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 79 125 149 108 258 405 348 286 128 120 69 346 276 191 80 71 627 269 161 83 254 323 255 237 88 107 151 370 267 242 133 399 326 110 292 128 216 259 94 122 195 217 137 225 313 162 154 151 89 303 233 381 268 250 121 275 66 195 329 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 1588 1231 3088 4667 2393 4305 17452 14536 5151 2100 1440 1798 380 1273 2481 15582 11847 8395 1355 2189 946 19963 451 4762 2650 776 4227 14092 10885 2188 9381 640 935 1371 6662 17287 11050 4468 2032 709 18045 13870 2239 11310 6437 4052 11294 994 2909 757 3117 9318 2135 8467 14309 2404 3882 4580 14198 8663 16393 1949 11212 11478 4746 11640 1413 3269 359 3062 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 92 118 88 99 504 247 200 107 72 70 121 118 162 104 139 105 74 61 127 147 80 133 69 452 246 95 67 71 64 343 84 56 69 89 111 206 63 74 92 94 67 53 52 102 295 457 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 80 110 122 87 107 67 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 67 61 67 108 156 88 68 98 64 89 57 80 53 88 79 58 81 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 58 181 408 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 75 59 62 66 138 78 68 77 104 116 57 65 61 97 132 69 65 114 62 68 57 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 103 100 62 132 60 79 131 74 77 105 57 60 67 115 67 83 58 75 115 62 73 83 54 64 104 142 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 109 57 62 83 60 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 807 772 2246 1942 2290 1004 1252 1240 905 1341 1060 1968 295 240 1548 958 335 1010 459 1521 1446 1939 1680 1344 491 1743 783 951 2084 1316 2004 796 1001 1536 2428 1107 1232 1411 1045 2072 1047 648 1347 1503 1641 1415 1665 1314 1955 1102 1385 394 1309 1170 2141 615 1349 1045 1393 1947 1206 1438 527 1256 1055 1521 2107 1408 879 850 1306 1940 1153 810 1463 951 681 1583 865 1372 795 219 1635 1449 841 1548 990 574 1357 1234 817 1113 1628 1054 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 251 234 76 75 66 59 73 986 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 57 202 309 116 124 99 78 62 81 86 121 84 84 184 53 321 260 67 291 121 94 125 110 92 78 137 92 88 59 117 84 72 84 76 196 68 97 72 67 118 113 109 52 95 72 91 63 54 62 58 76 131 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 15191 19310 17786 14693 21834 14998 4809 13567 2254 8266 12183 8187 5515 2029 6774 22269 2748 20507 16549 4731 19861 11092 8403 7837 4996 6767 10970 9541 13682 7327 19780 15257 4481 19812 13221 7757 9412 6587 20041 8274 1626 4737 4207 79 313 6606 13839 6749 9919 17118 12046 9491 10574 7139 16507 8630 9404 3432 7938 59 2597 20215 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 51 362 2185 90 4041 2366 1855 9265 3285 553 2554 269 913 1398 854 552 247 1260 5171 364 4737 2477 521 4067 1184 960 871 570 1164 1958 1112 1596 761 8211 3177 463 2916 1866 884 1135 777 7221 905 181 497 433 67 157 708 1846 57 740 1099 4024 1353 1045 60 1146 832 2276 948 1064 383 955 274 5168 9250 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 101 252 428 341 263 2996 1227 105 1128 134 223 154 90 554 540 57 533 279 92 418 148 149 142 62 555 796 147 237 117 2664 1250 91 387 241 123 151 141 2252 148 89 73 126 114 233 124 176 1399 169 140 143 152 267 149 154 141 1923 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 96 118 81 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 50 98 83 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 365 290 240 426 153 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 188 160 76 72 63 77 78 65 71 63 69 86 128 222 64 78 51 77 105 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 93 81 186 194 117 169 157 159 503 241 160 109 179 132 156 244 225 164 102 126 81 164 315 259 126 73 241 214 161 140 111 126 224 126 144 251 259 236 209 261 364 259 57 225 76 110 235 121 182 303 149 191 98 112 80 214 92 101 163 106 258 125 358 388 195 274 89 220 98 125 158 171 207 93 171 158 104 135 289 465 142 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 259 190 209 211 80 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 235 185 143 153 84 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 82 144 77 69 133 59 74 98 90 168 78 58 121 105 65 74 103 102 69 66 92 75 65 59 87 84 64 71 84 64 70 72 111 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 65 145 98 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 272 284 57 52 56 151 362 64 177 59 56 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 58 94 65 98 107 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 285 167 496 382 216 141 102 128 171 227 160 68 142 204 87 73 118 197 143 57 200 67 84 267 94 72 108 92 151 347 94 75 422 78 61 119 154 124 116 80 146 132 72 284 160 67 247 65 202 78 105 174 132 149 170 263 106 121 110 226 151 200 76 98 82 384 103 62 134 175 309 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 66 70 89 84 56 68 82 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 247 131 245 109 186 60 57 214 125 130 102 70 76 65 188 240 94 214 76 166 65 101 64 114 211 137 134 110 194 101 135 127 201 108 106 73 76 240 65 80 121 113 102 102 65 76 161 91 82 90 67 128 177 65 149 106 51 95 91 104 89 73 207 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 3846 7352 10717 9245 1300 11483 860 11669 12950 12118 13034 10682 5864 1205 8388 2149 7708 10780 11514 7919 4322 7659 5745 3374 4612 9691 2515 10571 12827 4614 10618 9720 3339 5473 10486 4442 8920 7790 4186 7186 11075 8184 4324 5013 12100 10221 3987 12176 1893 12634 10912 7460 10167 12792 2697 11956 3624 12867 3297 5517 885 1857 6248 10971 2606 6208 10469 11849 10226 12643 11618 656 7646 4257 12617 8613 9162 6913 8982 7065 3204 10490 7886 4474 12373 11184 12460 10801 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 10837 10715 7129 8812 9170 7258 8966 6799 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 94 153 92 179 66 101 94 140 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 53 116 64 58 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 179 58 70 56 72 63 177 77 56 53 51 82 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 59 56 61 80 60 72 61 77 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 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 927 670 510 2095 769 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 987 667 79 106 92 65 205 120 76 105 55 68 94 98 671 1758 56 77 52 79 533 122 79 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 176 139 144 493 179 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 404 199 542 195 109 135 77 100 416 70 271 67 112 71 225 210 102 121 344 81 436 198 449 93 94 310 93 178 119 183 57 400 208 303 210 392 229 166 183 312 232 79 63 141 352 71 102 95 214 193 181 165 96 99 152 452 178 65 83 102 95 264 109 324 107 82 242 75 142 68 79 83 190 125 107 143 153 121 114 418 103 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 78 83 74 92 84 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 806 350 395 965 337 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 71 62 129 65 61 77 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 81 82 93 66 90 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 858 776 3622 1242 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 271 155 132 641 203 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 91 68 61 81 62 74 73 65 89 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 79 335 81 216 66 62 69 50 74 115 123 54 175 172 81 116 560 63 61 105 204 71 101 105 55 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 940 357 349 882 898 108 1103 1050 961 969 653 678 976 771 907 1001 1049 947 837 203 1044 697 918 1165 284 1166 903 115 1034 937 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 633 580 491 852 86 496 100 125 908 197 681 77 66 879 142 153 110 463 534 423 179 153 158 163 377 83 560 214 418 697 408 581 827 114 239 428 119 184 132 562 656 146 234 120 172 656 951 478 87 108 70 99 205 209 799 183 155 120 768 673 186 102 81 544 162 105 107 111 791 181 148 77 157 112 158 638 84 81 99 129 450 104 630 160 260 867 1119 700 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 118 78 62 60 63 65 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 255 301 153 191 285 313 263 567 141 481 95 62 211 152 206 299 199 268 268 163 165 414 358 416 254 232 289 442 79 404 69 128 354 275 220 200 243 323 266 147 480 295 234 127 179 133 119 117 245 294 205 268 206 217 106 259 396 205 495 185 209 258 236 242 364 340 468 196 310 697 330 215 122 213 228 118 231 299 189 318 390 122 163 322 270 94 511 263 388 381 339 467 207 180 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 569 950 485 889 420 760 546 821 584 1045 520 662 319 298 811 686 534 511 461 1056 536 1377 887 965 879 936 458 830 893 1023 410 310 1076 988 630 586 947 931 734 862 965 684 549 625 1448 491 861 985 1315 582 593 342 471 251 945 314 969 776 1059 651 801 967 239 1560 987 523 187 322 830 972 678 700 636 401 876 466 254 659 274 1075 576 326 463 350 640 553 958 568 794 1163 2650 1189 1163 383 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 87 113 104 232 65 97 60 100 97 89 69 104 68 128 71 82 57 121 134 71 96 115 160 95 100 94 78 86 191 63 70 112 100 102 114 79 171 76 105 123 68 68 172 60 103 125 116 75 105 175 223 121 155 70 81 84 145 99 97 110 99 57 75 74 61 88 70 69 116 67 175 94 63 83 74 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 238 335 299 371 229 234 218 274 282 374 246 325 135 117 366 226 201 264 196 401 342 512 262 357 396 386 164 280 400 344 297 126 396 318 474 382 385 357 207 393 697 226 276 314 524 371 407 402 439 209 418 183 265 184 400 210 302 306 302 429 376 446 156 466 323 274 352 265 261 309 342 299 734 194 317 247 141 309 120 459 294 142 304 251 176 253 294 354 340 360 782 386 461 302 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 98 211 55 154 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 70 61 96 96 69 62 67 65 68 61 65 64 73 52 62 58 66 79 65 107 63 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 92 72 142 160 119 226 120 261 61 129 55 426 99 132 156 307 349 146 64 324 193 422 60 350 334 71 159 324 139 71 87 66 100 101 341 64 88 306 57 67 158 155 154 84 334 327 100 391 100 291 267 309 482 158 390 228 309 209 395 275 210 98 66 247 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 582 672 625 673 711 262 937 911 591 939 151 164 660 517 348 672 223 373 569 962 569 541 552 378 378 482 964 256 964 595 383 973 904 444 670 754 527 430 500 512 639 827 796 420 351 934 725 337 980 401 738 681 649 275 734 763 476 754 342 853 251 294 571 535 712 539 625 754 570 695 810 733 599 483 949 701 367 879 732 555 509 419 707 732 372 819 950 945 773 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 970 1014 2774 2257 1792 702 1052 1202 2062 1449 765 2415 974 265 2549 870 645 1568 420 1401 366 1679 1793 1101 556 1149 844 727 2227 772 2199 408 929 1638 957 720 1989 830 864 2706 733 1023 1002 2541 2458 1970 1447 2528 2696 477 1441 804 958 1210 2626 1075 1258 2110 811 1116 899 2095 628 1180 862 1235 2308 1202 789 1033 714 1036 1766 689 1707 2261 958 1097 1057 883 471 609 698 830 710 1680 526 771 1209 901 1851 1251 2220 1305 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 4654 4471 13176 11259 11898 6755 14784 7999 4771 4189 2505 6621 14633 13737 8375 7192 16288 7721 12326 12237 7177 7153 11896 6265 5591 13024 15016 8648 2432 12327 8860 7630 18196 2345 1416 11725 12714 6992 13755 13330 6160 7383 7595 5510 6880 15781 12640 6292 10371 9080 4489 10461 1430 8449 14716 11585 4780 4862 9117 4664 16154 5115 11616 21343 15372 8463 16315 8824 11494 19056 8054 5221 6417 3455 7235 9112 11675 3771 7421 6805 4155 12047 6470 9067 7627 10027 12920 4877 7927 14605 8500 2453 3370 5218 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 89 237 118 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 59 157 129 74 244 91 63 65 58 90 61 54 87 205 78 191 104 163 74 60 64 94 110 54 139 93 160 68 50 64 142 77 60 192 61 69 84 124 78 66 62 67 118 116 68 67 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 1574 1409 1292 1314 1824 1171 2485 2081 1299 1107 924 1303 2310 2223 1295 1423 1291 1313 1845 1236 1853 1204 1054 1448 1844 1654 1487 1438 1372 2124 1398 1132 1487 1218 1277 2116 1523 1243 1157 1207 3084 1063 1621 1436 1259 1458 1209 1400 1164 1805 1217 1455 1018 1505 1164 2316 1131 1180 2008 988 1686 1417 2009 1205 1284 2059 1557 1872 1067 3230 1707 1060 1348 1681 1443 1288 2124 1923 1390 1122 1769 2049 1014 1938 1366 1101 1408 2146 1427 1272 1389 1154 1313 1223 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 64 60 70 71 79 76 83 72 59 65 65 76 77 60 78 59 63 88 113 59 64 82 67 76 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 169 96 131 235 416 98 191 247 181 175 115 207 113 115 173 86 130 91 75 208 69 115 125 94 263 126 124 83 104 266 142 96 87 78 78 180 95 168 124 185 132 144 174 140 237 121 131 126 145 69 123 167 204 115 96 91 132 124 128 299 247 75 76 74 76 158 75 118 79 154 175 147 74 103 78 93 138 86 73 160 107 95 160 222 140 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 922 639 620 453 278 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 111 146 99 126 213 128 104 79 61 62 105 96 60 218 220 261 228 55 83 73 87 69 111 70 121 87 120 112 131 66 66 89 62 123 125 76 67 157 166 92 81 115 94 98 139 88 57 88 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 79 75 105 95 108 88 64 123 91 72 96 114 101 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 1794 188 3625 2704 634 826 818 372 578 2070 3435 728 2045 1219 2048 501 224 1232 779 68 1084 2825 1080 1183 1193 930 814 1763 1120 539 1190 1773 571 1624 3588 1180 1752 2289 213 1754 980 403 1999 2300 709 1113 1659 2587 2089 2642 528 1600 421 1338 246 1120 3011 1138 641 1642 2129 343 310 1070 2647 53 1390 1966 902 273 285 2322 1381 1594 1017 70 2247 1676 345 232 290 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 60 105 73 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 150 230 236 101 152 130 173 220 211 303 155 228 126 115 116 223 126 159 160 159 146 372 232 210 206 257 128 190 306 269 194 140 298 266 120 92 260 234 183 257 221 168 174 118 416 139 147 361 207 118 159 91 287 65 240 239 272 193 122 124 352 272 72 241 274 136 201 95 107 288 193 94 161 106 276 168 124 187 68 173 160 242 156 190 312 467 290 314 145 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 98 182 215 185 84 146 123 111 268 263 272 237 330 205 216 148 80 111 108 65 178 289 65 289 201 75 121 252 252 189 85 183 220 186 215 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 4263 4032 8130 8260 6878 6405 5726 4335 6725 5007 4561 8059 3761 3655 8594 4784 4270 5472 4151 7853 4864 5087 6409 3936 3855 6411 4486 3934 7565 5223 7688 4495 5043 6796 6325 6653 5239 5462 4233 8000 5275 4100 5668 7718 7362 7780 9100 8082 7264 5245 7579 4028 6492 6855 7367 5873 4743 5567 5503 4913 6858 6800 5104 6153 4718 5953 8830 7154 4256 4288 6719 4504 7937 4408 6749 5992 4629 5833 4194 5011 4304 3832 5015 7261 4158 6315 3672 4807 5215 5419 6391 4922 7383 5303 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 118 679 288 222 1333 69 1891 836 1013 1165 479 167 374 136 380 626 1018 473 224 395 58 140 164 1425 144 2134 1503 330 1743 1080 55 212 557 109 379 371 236 268 572 1482 117 209 1279 431 206 981 86 573 531 243 599 958 186 860 119 841 76 235 255 117 68 381 1273 101 128 796 681 627 742 804 262 123 812 670 1178 143 512 404 76 439 181 87 635 842 1461 912 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 1155 1031 2424 2267 6594 781 1616 3091 1772 1390 781 1803 1129 1223 2251 1295 1156 1541 1191 2115 994 1249 1710 1246 839 1967 1203 1143 1989 1464 1840 836 1637 1319 853 1883 1700 1272 1245 2392 898 1255 1378 1901 1917 2046 1957 1593 2286 1248 1496 1103 992 1181 2162 1319 1383 1629 1363 832 1793 1517 1291 2094 1482 3654 7558 1469 1040 1390 1591 958 1584 901 1352 1850 5263 1457 1059 1185 1009 1113 907 1715 970 1928 1180 782 1520 1569 1576 1273 1927 1175 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 1436 1003 2508 1980 5012 227 5917 2631 1613 3207 6363 1945 359 4857 1373 2876 1434 1078 1869 1294 521 1082 3505 3119 4008 1511 5612 6703 3045 5989 921 390 1195 904 1001 3681 155 4210 3330 2202 1713 746 901 2903 7060 1748 1822 388 2329 2078 1636 2142 3320 473 733 988 1196 1664 2423 69 257 1872 5484 642 1262 594 947 1788 2221 5847 1334 1324 1882 1409 882 1081 3057 1978 1227 818 1664 2263 770 2471 3756 1389 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 1124 1180 689 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 111 183 260 215 308 477 197 708 712 634 746 551 187 359 103 246 154 404 309 206 80 94 164 190 1192 116 761 362 178 718 287 64 267 146 211 269 142 222 270 369 508 89 235 793 416 115 1148 548 294 307 312 610 309 141 184 146 171 116 203 206 474 70 217 307 181 336 331 466 160 270 178 690 164 333 216 212 311 64 142 170 118 121 575 866 192 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 77 311 527 683 430 237 571 900 571 321 607 535 96 789 243 699 459 89 264 578 65 299 69 714 58 127 107 142 593 592 64 100 226 141 68 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 81 113 4351 226 2610 156 189 271 128 73 67 74 261 59 59 62 312 233 206 262 247 73 74 87 272 59 137 81 216 220 57 62 80 110 146 114 2207 3105 225 64 252 90 136 72 104 2158 60 260 88 291 73 72 87 104 143 169 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 173 74 244 274 182 133 123 79 86 314 238 106 233 137 83 134 304 245 151 212 175 78 72 126 91 190 221 236 93 228 295 55 163 259 213 134 268 301 65 264 117 78 172 108 131 251 154 127 166 149 138 86 102 293 75 187 171 246 220 180 110 154 120 121 322 103 98 126 194 69 273 129 190 187 116 81 78 99 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 361 628 798 949 269 974 265 1129 577 454 702 559 380 416 458 198 303 569 1051 861 694 434 371 254 272 833 140 1474 736 219 1486 1144 737 419 681 339 424 327 262 418 1189 1526 854 1004 1096 551 156 833 524 628 662 342 860 615 513 943 193 848 263 467 224 289 619 807 726 330 1053 779 603 946 993 169 1001 299 478 374 840 361 750 916 363 712 535 233 663 639 738 476 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 68 63 79 66 54 75 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 68 77 114 60 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 894 595 347 651 509 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 288 166 237 227 56 89 95 95 65 69 88 218 106 188 171 64 66 72 101 88 69 132 218 129 112 54 72 96 79 56 64 105 110 70 148 79 61 71 62 74 125 74 186 82 111 209 57 75 56 359 401 91 118 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 76 589 276 276 216 157 70 144 185 84 61 208 76 354 666 326 379 111 132 138 295 129 107 163 214 163 198 66 134 303 213 191 351 107 61 68 69 210 145 301 247 97 87 138 104 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 125 77 53 141 54 104 70 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 68 76 88 54 65 82 61 75 80 51 72 65 59 64 63 58 52 55 72 80 64 73 71 68 66 126 51 50 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 83 69 61 58 73 93 82 79 88 95 71 72 73 71 70 83 93 112 69 52 59 71 74 96 87 107 50 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 60 62 93 81 235 134 130 125 169 68 89 87 77 96 107 89 74 198 143 232 110 148 116 79 71 68 118 76 87 157 61 174 56 123 146 74 111 60 75 121 57 130 149 74 66 114 60 221 130 90 67 82 112 136 76 110 95 65 62 83 118 123 62 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 104 104 142 204 164 77 149 160 93 117 260 183 208 136 319 77 186 436 349 70 225 127 167 161 236 87 197 179 78 291 74 267 273 145 140 158 119 391 122 251 159 122 95 217 351 113 146 109 104 57 230 211 82 374 123 246 128 98 215 159 51 474 243 129 80 305 121 440 112 111 138 104 115 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 67 134 65 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 71 57 66 53 76 55 69 61 100 71 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 81 73 79 138 62 57 145 66 62 173 82 51 61 57 63 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 127 85 134 155 237 195 144 89 150 214 227 200 131 280 102 139 379 321 88 188 116 249 130 243 166 207 203 170 257 110 245 226 136 162 183 95 294 140 108 238 193 175 235 281 165 129 120 121 87 191 224 334 189 260 151 118 248 126 447 231 150 90 288 88 364 97 113 128 132 164 106 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 248 104 522 476 289 142 153 301 570 279 174 427 505 134 447 162 236 211 96 471 372 142 278 267 645 172 276 232 194 434 214 190 541 189 297 615 282 328 435 116 215 259 227 553 130 397 143 449 447 420 298 262 218 210 262 347 251 348 101 251 360 177 193 324 195 62 142 460 348 176 506 392 476 138 173 498 365 501 140 384 240 188 195 194 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 1530 254 120 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 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 6739 844 457 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 89 78 143 158 115 78 63 83 86 77 79 111 73 77 69 76 55 61 92 150 102 62 65 101 91 59 75 100 73 73 101 116 61 59 84 88 62 96 67 88 98 95 73 69 166 149 70 71 63 96 87 52 85 67 57 110 81 81 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 18151 5808 22525 21523 295 1627 213 1721 5777 4439 532 798 1041 85 655 527 907 9430 5048 2671 2345 106 5414 698 485 8269 488 2160 1234 567 2197 4589 418 1656 7194 1804 864 151 530 620 1329 4010 205 3658 410 673 703 9687 109 3759 662 1683 880 617 103 4175 361 7037 607 1040 206 268 1580 1055 150 1417 6127 210 450 1197 1572 196 3616 1588 4772 4706 3433 1860 549 2739 8861 174 14686 587 196 553 532 12271 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 61 373 281 260 183 196 235 515 173 104 78 228 399 291 160 272 152 191 230 232 129 104 275 248 124 171 118 1311 77 125 303 87 84 263 156 57 190 60 139 224 207 230 60 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 9793 1952 20562 15147 3186 6134 2079 6831 5478 2509 4617 25792 13087 3506 18459 8595 23706 1986 2300 10068 9758 495 8325 10557 15644 4129 10845 7392 3458 17876 11696 3569 6340 9347 2970 7987 22287 315 15515 18637 9788 2340 8781 8540 4986 24093 17930 3239 4785 6160 9346 9442 7806 5538 5338 3132 7982 1903 14501 14924 2150 3280 10458 5363 5905 10109 4818 421 1477 6706 6272 2017 13412 7188 4614 1254 2492 9067 5551 9447 6763 453 14410 12536 533 4234 2877 2120 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 795 646 598 906 455 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 249 100 62 56 181 66 54 65 67 116 98 108 64 75 66 58 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 63 78 50 68 71 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 71 118 196 103 123 105 99 91 60 107 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 122 231 182 224 98 443 475 55 105 369 196 311 425 76 263 632 357 65 87 149 450 318 91 98 485 325 340 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 794 700 134 244 212 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 188 119 200 106 5657 255 2704 295 104 84 158 280 92 204 84 87 56 83 95 68 168 58 101 107 137 111 121 238 98 85 80 173 83 70 138 186 124 222 77 94 109 230 155 156 63 134 1534 4010 83 101 137 102 76 91 222 2081 103 88 133 77 64 105 69 106 72 108 62 129 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 351 194 726 838 510 727 814 486 460 1022 549 162 700 255 507 270 333 768 520 93 214 443 478 1199 261 870 479 411 851 510 258 776 227 712 983 74 429 641 632 393 388 560 457 916 314 824 263 670 448 830 413 384 274 366 305 304 497 846 533 388 297 749 465 154 282 511 464 619 528 795 184 332 693 326 773 359 112 717 481 58 297 438 293 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 73 74 72 62 86 54 84 79 91 77 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 246 166 405 622 1811 166 1401 272 517 309 321 1039 498 146 732 158 259 192 342 588 501 57 284 557 380 562 166 239 134 283 265 376 253 495 115 701 843 79 379 615 398 316 432 439 361 708 184 379 338 355 345 488 383 317 313 292 234 191 377 1157 1150 1758 215 181 369 581 397 120 171 347 362 942 408 348 476 102 254 372 161 477 355 620 598 126 226 308 202 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 87 101 68 137 213 74 213 319 171 226 145 138 113 90 178 91 377 188 173 106 148 61 199 258 146 141 120 209 378 218 68 183 111 237 186 77 169 163 151 284 89 181 254 202 145 174 129 101 209 203 203 157 160 124 250 206 64 328 107 120 240 94 223 135 204 75 412 115 157 118 183 95 189 69 129 146 118 245 280 62 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 78 270 119 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 81 79 197 104 190 89 64 129 134 95 281 69 173 63 68 228 59 75 100 65 70 99 124 75 133 194 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 84 87 243 68 173 199 127 70 105 148 50 65 119 180 97 114 149 288 178 91 207 219 70 57 284 142 75 102 59 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 4097 4189 5300 8197 2312 2978 1050 4560 3369 2967 6219 4604 1271 105 3553 660 1262 3671 2104 1859 1352 239 2477 1155 1524 4655 751 4614 3130 850 4674 2405 393 1315 2907 1300 2166 263 2227 1514 4529 2310 170 833 9356 3679 1191 3148 406 3450 1697 1609 3260 7941 232 1657 596 4488 823 2044 972 1829 1484 2093 219 1905 2052 571 4520 4529 4272 1236 1179 1181 2523 4874 1719 1535 1643 1788 2188 578 4790 1232 427 6453 7544 5310 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 181 237 127 179 318 130 343 383 203 261 220 221 313 258 136 196 207 168 198 88 59 81 247 136 73 131 175 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 78 79 71 100 62 94 79 91 60 62 91 80 58 68 64 81 63 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 91 392 626 337 927 261 202 1009 294 118 174 60 1120 934 599 106 982 64 154 68 89 98 157 776 86 79 640 273 155 85 67 538 65 67 64 167 392 64 472 79 641 89 299 249 64 65 353 59 97 95 82 275 511 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 68 94 98 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 63 98 501 530 352 595 1134 1165 86 991 93 382 182 82 118 458 517 87 647 662 149 766 199 96 126 72 92 627 662 176 162 1279 1020 112 598 131 607 187 59 1142 135 90 58 146 54 109 721 136 115 141 159 841 245 65 240 63 591 94 59 137 122 144 80 947 1239 80 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 87 276 114 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 67 65 71 66 52 58 58 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 139 65 85 94 8725 11950 9337 13820 804 673 10769 2272 4817 583 122 273 4909 2284 14275 7146 3060 13977 1005 303 633 5743 6377 1193 1189 12443 11004 3790 1022 423 476 9513 1142 126 3410 805 5116 1675 1389 9768 217 952 56 211 937 110 167 595 9077 14738 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 68 161 161 248 282 261 67 98 100 204 147 240 134 147 139 108 94 120 88 208 166 119 100 62 78 194 115 71 164 176 93 82 98 137 204 216 154 59 166 133 131 135 181 100 113 209 170 168 188 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 97 68 71 66 67 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 223 254 212 237 336 239 72 92 131 103 124 95 355 135 157 83 114 266 91 189 246 102 292 1097 138 78 214 70 137 162 92 303 162 373 104 127 465 431 114 96 82 284 1032 57 124 76 118 151 148 66 159 678 72 752 153 112 263 122 658 76 972 235 136 122 74 53 357 355 120 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 63 60 64 67 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 56 141 172 127 139 132 135 112 59 94 84 199 180 107 147 125 91 99 137 54 180 97 166 85 114 131 88 64 86 99 107 81 112 141 136 81 72 97 86 157 165 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 5306 7400 3459 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 63 65 3579 4733 1037 2017 4633 343 129 499 173 335 259 93 122 125 87 2837 171 6058 4605 277 4343 141 112 113 181 101 174 120 293 322 1840 66 391 3465 2303 500 227 1440 64 62 90 201 2814 192 68 110 4640 511 527 326 272 1840 109 240 502 118 352 59 1355 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 54 112 70 58 126 80 53 91 103 99 132 77 75 58 63 91 83 63 58 88 59 84 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 764 83 672 75 83 62 96 136 61 87 121 67 75 89 190 59 63 67 68 93 64 509 783 117 136 85 133 112 82 484 130 120 59 72 69 212 205 99 91 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 144 84 51 83 58 50 138 60 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 990 831 1250 1507 219 1236 178 166 1651 1212 1081 993 71 119 1894 696 274 1456 339 762 720 1239 1177 899 778 471 802 682 1983 338 1705 1114 507 1771 1192 527 675 442 916 1274 811 924 722 1431 1591 367 610 1814 1658 515 1430 741 1201 685 755 125 1113 1349 584 1005 384 1071 63 526 992 170 217 970 782 642 1058 981 1429 1218 1291 1243 99 869 845 881 702 113 1004 1002 828 1106 576 1037 1149 713 1129 1239 1899 908 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 1680 95 51 73 63 62 70 1713 2607 1284 54 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 56 62 3982 1744 133 157 134 355 101 65 82 249 81 163 103 88 89 69 85 91 84 99 72 134 79 248 247 97 80 261 60 151 1149 2898 127 61 170 180 100 62 1416 111 387 105 69 68 108 86 101 182 293 137 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 65 727 132 530 159 116 125 61 94 74 136 88 60 192 174 129 54 156 127 70 63 92 174 123 90 108 66 137 100 62 561 768 61 126 67 118 108 145 397 60 88 76 125 144 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 351 212 218 354 261 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 54 66 62 65 88 85 55 80 100 83 52 84 125 110 83 64 68 52 76 127 118 70 72 55 73 52 78 73 92 92 61 65 91 132 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 200 211 128 560 112 452 394 405 334 765 257 127 178 164 139 352 196 193 147 210 102 95 114 537 238 166 111 431 248 220 373 210 208 165 235 167 264 315 218 310 181 581 242 71 506 160 296 301 294 185 603 238 190 67 389 103 157 377 495 153 153 322 223 150 378 455 248 281 673 235 214 835 316 191 243 278 146 103 227 208 84 369 372 686 330 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 130 142 272 253 84 125 132 113 408 275 214 191 189 122 156 178 103 85 96 276 148 122 229 134 122 111 76 183 149 74 228 292 213 186 233 318 155 339 152 70 371 127 138 270 114 156 123 105 203 291 154 176 211 70 124 142 63 148 184 94 169 325 218 402 125 139 97 180 130 316 144 103 94 192 213 113 207 360 199 145 457 161 192 151 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 56 68 86 77 83 173 105 91 90 63 87 64 56 119 96 61 64 61 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 2110 1094 72 106 62 122 69 65 103 68 67 73 152 75 118 63 62 135 76 1520 1760 73 104 115 54 1005 163 101 64 93 119 84 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 95 51 180 81 234 87 67 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 325 277 616 539 18106 161 11640 374 221 180 57 150 166 72 113 81 185 227 151 261 236 69 286 123 383 102 316 152 141 428 171 80 227 262 225 231 89 84 108 193 192 166 152 93 160 164 209 197 265 161 125 177 123 367 125 187 10534 17599 177 176 220 92 110 78 168 134 11106 288 180 257 331 87 165 263 249 397 83 619 133 105 128 189 357 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 265 354 232 212 288 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 235 403 175 109 147 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 4879 2241 9629 7712 1819 2137 1344 1755 5201 2407 1903 15647 8934 3487 12599 3813 6367 1805 11475 12542 10213 1661 5081 10162 8650 4485 3856 3312 1573 5795 3351 10358 5674 11360 2018 12096 14002 615 9651 11697 3987 9950 7497 14219 1866 14688 6160 4149 5834 5477 3496 12759 3860 1446 6060 11573 4692 2326 5085 10743 988 2345 11781 1833 6654 11894 12862 1161 1238 5458 2446 1281 14136 9843 5015 2083 10297 13320 3466 12807 2821 1053 9344 7222 2065 1632 1163 1751 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 8407 28239 15088 16575 236 17327 302 16689 18932 19087 16331 19944 13061 496 12967 7002 13439 26702 24855 24815 18649 24883 6143 11048 7487 16400 6083 16688 16731 12069 16547 22739 1087 10966 28457 8579 14057 25286 12992 12587 16636 26283 1324 20295 16545 20981 10434 16679 847 26013 18835 10868 19222 16386 924 28908 4984 24612 9517 10646 128 230 20807 18823 910 8520 25501 25756 18870 18638 16912 155 26138 8305 20521 27150 28361 11096 25111 24702 3789 30049 10240 8387 29210 18053 16192 19318 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 26301 24085 18929 26000 21785 21948 26752 19964 19851 22979 24491 25946 20807 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 15161 16238 15330 18203 12079 16190 10262 11775 14723 66 9684 77 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 108 202 63 79 85 69 56 105 100 75 111 133 66 55 103 90 81 61 80 105 228 53 75 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 71 2681 1262 59 55 64 58 85 71 60 71 70 408 1868 82 1020 85 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 285 177 321 341 4275 149 1416 532 446 518 286 472 228 77 282 78 243 104 337 344 337 328 169 142 145 1194 91 288 180 64 712 870 193 163 91 96 354 176 192 161 444 468 182 300 417 345 171 498 209 770 158 168 444 503 204 317 89 353 170 501 2704 473 161 249 318 525 434 281 285 1309 475 243 275 246 214 288 161 427 68 323 228 81 255 607 819 250 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 68 63 67 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 390 424 1317 586 3586 526 3061 3766 18778 13029 7447 10200 656 198 4366 337 661 615 118 172 145 129 811 291 2697 19629 265 1162 576 465 3332 591 421 577 262 477 950 128 3184 3645 1344 114 434 120 11597 6897 576 5513 325 16618 885 451 1377 13265 535 140 249 518 361 924 2538 3811 115 289 321 770 288 338 4154 1675 886 1686 190 432 15422 331 82 610 755 218 368 347 901 492 304 8949 10740 575 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 63 72 215 183 129 64 80 75 60 200 128 98 78 70 234 199 243 179 68 107 103 225 67 115 91 89 77 108 108 146 58 124 103 59 120 69 141 176 90 66 68 171 76 114 55 110 175 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 191 319 928 274 3239 413 2470 3083 16590 11360 7172 8664 403 126 3513 197 431 457 76 65 102 619 132 2248 16260 173 990 481 328 2590 329 300 376 204 245 520 72 2585 3006 917 100 254 10822 5385 376 4925 234 14070 752 230 955 11036 423 94 120 387 222 600 1991 3578 60 284 214 518 239 213 3410 1482 683 1584 281 13880 222 401 621 85 199 234 557 322 220 7596 8990 406 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 62 11604 9884 63 99 92 114 125 51 150 58 60 56 55 68 58 8000 13509 53 94 269 5910 74 68 204 161 72 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 1534 70 64 66 95 72 65 79 86 71 150 1778 2367 67 1110 93 68 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 387 409 870 505 6003 392 4019 2409 12615 9438 2873 7643 321 161 3050 175 270 373 109 89 117 389 445 364 1351 13158 83 745 427 196 1983 548 456 212 96 282 535 306 1985 1596 1098 76 264 73 6415 4095 275 3134 482 11142 400 168 1216 7690 596 118 76 406 69 949 3967 6545 87 444 576 477 228 713 2605 711 853 2672 117 223 7709 275 195 598 81 269 727 643 385 661 6012 6711 494 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 161 75 243 369 743 605 539 833 339 198 5382 4959 422 89 3353 151 298 160 164 181 99 103 245 2073 936 110 1024 688 187 916 137 144 188 157 224 546 2216 2703 718 180 238 154 5394 4199 239 1613 59 256 589 173 493 4938 174 165 151 402 212 430 546 680 241 533 168 168 115 2423 881 659 307 376 174 585 101 82 241 407 211 180 240 206 3821 5584 293 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 175 147 55 217 62 117 51 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 232 264 325 416 196 1299 299 113 79 59 103 153 386 275 90 81 68 60 157 150 125 155 771 330 310 264 203 183 204 106 90 367 132 56 88 136 170 156 57 115 60 76 88 72 53 1526 70 129 52 215 219 68 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 87 65 839 545 366 1824 1370 308 1163 513 60 72 138 1853 66 315 82 53 88 300 176 144 939 637 427 116 1560 165 1136 73 148 613 853 58 80 410 65 124 432 952 73 133 95 95 871 973 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 86 82 409 137 206 55 198 160 165 152 448 184 100 74 75 136 180 127 180 98 55 133 109 322 64 186 173 91 222 159 87 94 91 183 121 116 210 208 152 177 202 210 214 210 116 214 93 80 83 164 69 274 214 222 63 89 64 185 118 143 122 90 293 128 276 109 69 174 236 120 54 113 110 221 288 164 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 62 87 86 73 78 115 70 103 109 101 76 86 77 87 100 55 88 115 81 60 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 700 502 134 331 356 163 131 413 748 148 368 267 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 249 92 129 298 194 1222 212 68 76 62 90 158 63 82 167 228 322 95 73 79 103 94 148 179 89 424 92 189 292 170 235 215 182 109 91 359 111 108 177 76 206 160 135 91 80 1062 100 89 129 141 92 63 262 245 120 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 65 125 113 169 115 791 89 67 77 184 131 350 156 94 93 93 119 182 66 138 744 50 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 272 235 891 364 379 320 303 577 399 271 89 205 51 270 401 135 250 177 146 236 252 640 59 94 102 438 311 228 437 322 166 219 67 248 456 343 95 307 276 248 397 96 355 87 448 355 334 345 441 159 87 320 96 381 136 222 288 282 208 241 590 276 482 344 278 523 217 104 167 290 163 460 513 350 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 1098 265 1841 712 127 1074 783 208 447 222 548 525 677 252 640 280 1014 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 936 2646 2211 1490 817 4826 847 9884 10763 7304 6127 1726 2667 118 1371 1076 1487 3431 5697 1066 966 1517 903 860 620 15804 795 8118 5210 1884 10598 7777 411 919 2683 873 2473 1103 1317 1101 5156 3730 361 906 6597 2128 1531 8153 225 8574 4359 612 6418 5946 254 2779 382 4065 775 2454 220 805 1052 3847 208 905 4121 3296 2986 4910 4773 186 1461 799 9416 3411 3090 590 4496 920 364 1850 1031 593 3132 5024 7863 4496 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 192 148 253 311 1236 755 986 58 63 103 102 98 169 144 698 448 250 64 216 134 123 911 555 163 92 287 69 176 261 118 114 142 1307 97 210 159 99 132 87 115 140 60 122 635 151 195 211 204 1004 1807 276 517 140 120 682 479 103 785 152 75 189 998 208 375 340 383 139 91 63 86 123 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 453 98 82 375 98 85 69 105 172 150 75 104 189 82 212 121 226 150 83 123 142 254 111 119 162 70 200 77 98 108 109 304 89 219 123 197 72 112 126 71 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 145 328 123 89 271 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 136 118 361 189 525 650 236 110 126 571 111 259 87 137 185 134 209 116 67 231 187 137 118 90 1028 628 223 131 122 76 94 235 81 166 101 135 117 131 104 258 687 103 88 205 66 337 168 116 108 74 187 175 139 207 153 72 284 197 670 84 63 320 97 84 251 155 152 275 141 137 226 190 100 182 164 164 183 196 72 99 124 152 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 77 57 69 66 62 77 68 97 106 78 60 64 81 59 72 66 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 101 66 148 155 165 149 304 253 175 200 95 124 86 73 225 278 184 123 86 71 509 60 217 97 69 187 240 58 73 120 181 94 81 144 263 144 179 176 297 248 106 129 153 169 62 149 118 62 133 179 70 154 205 96 129 232 169 188 117 241 103 184 136 124 250 73 84 91 74 70 181 258 121 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 1884 4328 1783 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 98 210 275 174 144 404 62 135 142 95 250 352 197 263 159 198 172 228 139 368 71 226 135 230 169 279 117 125 225 127 163 146 199 197 213 132 132 142 111 73 210 341 194 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 765 804 751 1074 642 786 387 929 737 594 588 640 399 525 333 366 553 1985 1207 916 253 342 749 143 1444 220 1129 585 305 1231 1855 78 239 259 363 1200 362 252 192 936 2667 77 605 736 505 453 808 146 621 364 285 911 648 102 1137 193 833 291 693 512 631 711 260 71 361 1429 371 770 933 1045 370 621 379 385 707 1276 333 518 1206 285 776 839 490 392 627 1129 749 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 68 79 65 138 186 132 108 102 429 233 195 116 102 105 343 50 62 593 249 152 118 58 123 354 236 93 370 109 312 442 280 283 127 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 93 64 64 58 73 58 72 54 75 68 78 66 60 142 62 59 59 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 58 183 60 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 59 269 210 101 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 157 238 708 474 957 328 345 535 310 371 210 629 122 92 501 230 136 291 163 503 420 328 243 323 235 520 185 318 646 404 626 175 368 529 340 384 379 474 204 577 358 231 463 496 559 423 494 523 613 377 399 157 332 399 648 207 345 275 373 373 385 414 253 407 362 492 785 365 352 275 382 269 407 167 550 293 266 487 193 429 197 134 215 417 195 266 300 177 375 454 375 330 587 233 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 16128 23353 33043 31494 14934 4976 13522 7442 7906 5369 7738 5099 4195 464 3455 1194 3067 28116 6312 4531 2869 1525 11589 4460 2329 11898 1284 9814 4337 2639 8079 5058 1135 2975 30372 2501 6831 1530 2312 3483 6831 6200 1393 3888 7315 5097 2087 6649 600 7493 5390 3249 5216 5950 916 3546 2617 32146 1775 4326 4819 16988 3195 3884 748 2822 4169 4529 3497 6835 4708 13814 4196 2168 7009 32950 3496 3359 4232 3998 15247 1824 24190 3670 6029 5578 8258 31597 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 110 131 150 185 477 141 244 502 413 367 286 309 117 213 135 130 203 175 142 89 54 95 119 624 281 148 67 495 269 61 161 178 134 89 122 151 220 223 150 363 287 105 359 356 111 151 211 353 132 191 67 116 92 542 106 85 164 178 164 263 137 186 222 218 163 331 142 140 163 131 185 58 162 153 58 160 285 510 137 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 628 528 51 451 981 443 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 371 258 292 496 233 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 72 61 136 202 358 593 894 709 665 316 143 279 178 106 803 644 478 63 160 150 1427 71 608 399 157 572 733 566 101 554 134 160 225 377 893 599 617 316 98 940 773 234 658 343 550 603 65 144 133 219 524 331 518 712 320 343 338 725 528 916 615 582 264 655 59 117 429 673 177 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 3663 2823 7293 10976 5695 10113 41607 34897 12294 4974 3394 4147 926 2822 5750 36997 28009 19302 3221 5086 2162 47992 1032 11415 6185 1745 10052 33529 25598 4968 22184 1428 2198 3240 15878 41415 26366 10728 4845 1602 43400 32816 5098 26796 15244 9630 26521 2282 6796 1736 7334 21660 5073 20124 33379 5576 9192 10909 34165 20770 39283 4526 26400 27109 11159 27699 3253 7780 763 7194 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 96 380 184 183 87 57 60 90 113 116 88 102 101 189 127 60 110 68 381 200 78 67 269 69 69 152 68 70 58 236 390 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 96 61 64 58 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 77 100 193 201 171 175 53 61 87 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 124 186 142 122 226 105 83 97 78 81 259 233 146 209 62 130 75 142 63 118 62 202 119 198 94 72 88 72 163 56 125 72 63 99 112 99 71 143 90 120 82 155 194 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 69 72 103 51 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 87 68 77 57 94 201 124 92 65 67 106 145 86 55 78 56 104 171 123 63 71 156 52 61 95 63 53 72 57 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 81 161 112 90 192 104 95 102 86 66 214 165 125 150 95 91 73 138 101 196 90 147 96 86 170 98 62 68 105 87 94 125 60 68 75 148 207 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 90 165 61 76 88 104 73 93 51 115 102 63 109 116 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 900 699 976 1835 1119 906 544 577 967 1429 1352 1018 1085 963 154 1070 240 799 1197 2767 2242 1559 218 836 627 657 1980 636 1039 835 609 1280 3533 570 927 892 934 1007 493 534 717 1458 2520 625 1814 1188 1024 571 1634 177 1283 862 983 271 1421 1076 601 2651 628 1158 197 631 713 693 984 1686 800 379 1059 3143 519 941 1443 909 273 2281 822 1504 732 2580 1199 762 2250 614 255 1249 713 344 986 1161 1105 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 76 106 85 91 81 89 54 431 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 107 189 82 63 67 73 102 195 157 170 89 68 69 64 84 81 61 118 58 66 66 154 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 248 40328 142 56599 47951 38922 58485 40368 12426 35856 5875 21729 32329 21660 14621 5144 18270 58211 7021 55718 46453 12218 55901 29068 22382 20335 13167 17868 28958 25206 36901 18939 53441 42206 11373 53163 35431 20369 24954 17888 54009 21771 4158 12475 10988 115 176 17247 36973 17472 25689 46693 31280 24546 107 27554 18753 44610 22662 24912 9165 21474 106 6739 54462 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 159 64 255 228 156 2090 812 729 136 86 368 380 328 215 70 266 111 57 57 357 559 90 138 72 1882 891 243 166 75 97 79 1538 74 54 81 182 76 127 950 106 80 84 190 93 73 68 1345 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 380 282 198 406 219 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 84 79 60 59 81 58 77 139 73 130 58 101 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 354 293 213 414 167 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 203 118 192 135 168 118 211 138 84 97 119 93 74 101 253 164 101 197 81 81 69 56 62 90 169 211 159 126 79 73 94 65 198 88 64 146 249 117 71 83 95 61 71 108 63 68 127 72 75 70 182 261 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 103 99 278 231 146 202 217 182 656 318 221 114 209 128 189 344 284 219 123 166 129 183 413 349 149 94 288 276 186 151 118 147 263 168 133 326 309 315 274 356 412 329 71 252 106 130 265 136 223 376 160 236 130 129 111 263 144 116 221 105 327 168 409 484 225 359 99 247 143 146 199 189 252 121 199 175 128 159 345 551 170 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 497 311 112 625 209 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 831 867 357 1262 526 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 99 65 77 104 62 70 151 62 145 86 66 113 72 102 54 54 84 61 67 66 53 76 65 65 62 57 67 114 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 321 124 111 311 135 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 1034 71 69 69 95 95 76 102 175 108 51 90 59 457 1497 62 154 674 72 89 119 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 61 68 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 86 55 101 58 91 115 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 130 88 249 200 217 87 59 71 99 97 103 107 68 114 125 54 169 150 71 89 67 55 73 98 83 117 99 63 84 95 196 146 61 58 104 77 107 94 153 60 170 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 109 97 74 124 131 61 105 98 65 126 60 133 60 85 56 157 94 93 65 96 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 266 142 297 161 115 104 268 143 79 168 144 80 114 78 240 70 263 140 293 64 109 210 69 131 101 131 275 173 194 143 266 122 151 132 230 113 110 85 125 265 111 73 128 136 126 138 55 81 75 119 212 124 88 84 133 174 235 77 66 190 130 61 68 110 74 64 86 131 94 94 258 87 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 5059 9336 13798 11670 1692 14666 1137 14971 16307 15520 16314 13771 7554 1517 10776 2787 10052 13535 13118 10235 5686 9942 7790 4323 5837 12556 3208 12694 15662 6009 13724 11476 4241 7158 13941 5663 11574 10301 5346 9460 13635 10892 5528 6396 16176 13323 5274 15727 2557 16117 13157 9910 13404 16500 3521 14920 4620 15923 4443 7200 1108 2342 8003 13360 3260 7920 11743 14825 12925 15522 14841 854 10125 5444 15084 11665 12070 8679 11467 8859 4110 13235 10207 5904 16412 14373 14924 13936 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 114 70 222 103 63 243 65 141 123 153 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 225 57 66 86 85 339 63 90 52 56 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 86 54 86 128 124 111 171 82 135 101 94 106 105 120 54 151 76 88 60 124 85 93 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 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 795 512 393 1691 658 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 1209 763 107 137 92 100 52 226 142 76 108 62 89 66 123 141 54 747 2067 76 70 54 102 647 157 77 56 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 173 70 87 179 143 50 69 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 218 154 116 507 156 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 60 485 278 632 265 135 202 115 106 485 69 303 88 148 86 258 305 130 149 422 107 561 261 575 113 162 397 84 157 139 228 89 513 285 59 355 233 477 280 203 228 424 266 127 113 200 489 68 112 97 287 186 229 185 98 145 127 171 546 220 68 94 157 97 329 127 419 148 110 300 82 158 87 56 104 201 73 130 107 177 219 131 86 484 124 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 99 62 64 59 53 74 61 76 71 80 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 560 260 299 716 251 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 73 64 75 109 70 117 127 140 180 83 87 110 77 69 159 87 150 86 79 125 173 86 76 74 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 841 769 3406 1102 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 67 110 51 58 69 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 318 182 178 714 204 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 52 64 76 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 106 81 71 59 97 93 134 104 71 60 151 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 94 180 97 127 114 71 166 82 162 71 89 157 142 134 108 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 84 76 74 88 64 78 79 70 73 70 82 67 119 72 62 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 85 111 57 90 62 75 64 58 77 81 67 85 63 69 68 60 106 82 85 63 64 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 104 72 441 98 69 266 75 98 84 113 158 163 211 227 105 182 758 84 114 221 189 139 91 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 55 60 55 53 57 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 72 57 59 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 54 54 71 72 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 66 87 74 68 61 67 62 84 76 58 54 77 81 59 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 67 63 62 69 60 53 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 51 65 52 61 55 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 58 67 67 62 50 56 59 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 77 61 54 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 80 53 67 58 7452 3673.1400000000 119 7452 8 7 3671.2000000000 3673.8200000000 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60 67 74 63 60 57 7556 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 63 79 64 82 71 58 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 68 64 53 54 56 63 53 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 92 75 78 66 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 78 56 58 56 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 59 52 73 83 65 68 78 59 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 68 62 85 51 68 56 78 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 298 372 522 422 421 400 92 451 322 316 476 130 404 319 322 302 515 411 1738 962 313 349 953 611 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 55 64 64 52 70 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 63 53 67 66 60 64 73 98 55 59 74 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 98 115 55 131 130 83 125 73 136 98 97 107 97 96 96 62 138 89 195 143 130 127 134 78 124 138 165 68 146 139 99 96 161 140 105 116 131 88 67 80 213 75 117 142 172 98 78 75 154 145 126 112 126 118 136 183 122 56 102 138 105 109 99 63 119 63 105 103 90 55 94 106 143 81 125 102 339 173 173 64 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 64 65 59 58 61 77 63 88 59 60 56 59 66 74 67 68 64 78 74 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 330 293 201 502 406 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 2275 1125 1102 960 3105 2291 1551 2442 6342 1206 2387 340 866 8764 596 2023 673 458 3112 732 515 3046 1307 640 6743 7989 751 3228 1448 6602 451 4436 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1088.0900000000 1092.2300000000 4.1400000000 27 56 1.0000000000 1 10 1089.1100000000 9013.9395743046 94 100 25237.2872340426 False False 20854 23092 46573 46507 190 18041 10100 83 40246 34089 19191 42491 4022 5130 51347 24450 16835 35683 11104 29145 11925 35575 36557 23373 12559 21188 20001 19922 45805 11045 38212 14515 20766 32155 24324 18978 40655 19860 23195 41865 16399 23005 26023 52122 42751 38343 29079 50670 45645 13337 32095 18744 23695 28823 38565 6004 30011 40231 18967 25395 19110 42330 3818 22455 28713 83 228 29076 19367 21711 21812 22488 35046 19196 36727 45174 112 23044 26359 24732 14262 8886 20837 26095 20297 34612 16834 18984 25900 18461 38102 27486 42778 25638 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 669 542 1766 1445 1612 922 2064 1086 628 572 349 845 1897 1869 1136 988 2243 1139 1661 1591 958 948 1590 840 772 1810 1891 1195 323 1670 1204 1047 2487 307 141 1600 1741 904 1934 1823 842 969 1021 761 925 2085 1665 828 1422 1182 634 1313 220 1120 2027 1453 681 683 1256 644 2193 744 1634 2911 1966 1145 2196 1192 1557 2502 1086 713 879 487 997 1200 1542 526 1052 913 611 1607 905 1218 1096 1370 1731 724 1105 1948 1084 358 443 689 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 249 195 216 184 279 168 367 314 204 161 137 163 319 307 166 208 201 209 269 167 248 168 153 204 258 229 204 193 197 300 179 177 228 170 172 305 243 186 195 143 435 159 229 210 185 230 176 211 150 247 190 173 129 205 161 352 170 148 276 144 246 224 307 169 186 289 246 257 160 472 240 142 195 227 201 188 316 264 372 163 250 294 110 278 218 160 205 296 194 201 192 165 191 183 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 277 199 57 59 417 204 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 339 77 542 485 59 198 58 185 183 119 160 74 419 539 162 376 243 376 136 85 278 189 62 239 475 203 240 240 168 215 285 187 174 289 302 138 328 575 236 324 419 79 321 245 145 317 369 194 240 324 479 392 61 440 152 287 129 281 127 230 484 80 226 118 309 390 67 114 122 197 444 66 276 352 202 102 50 85 448 305 351 202 93 380 294 94 106 96 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 67 74 54 58 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 62 61 60 81 57 84 66 66 80 79 63 77 64 58 91 69 77 81 64 66 86 67 82 59 64 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 347 295 636 631 541 498 491 335 526 430 345 582 287 316 636 397 338 428 338 520 399 394 503 321 301 505 327 323 589 429 582 372 394 533 500 483 384 427 323 606 418 292 462 581 590 598 611 605 549 420 589 323 532 539 613 457 355 422 446 401 503 543 404 474 363 464 688 546 317 365 532 354 597 350 532 488 357 451 322 402 339 270 424 575 316 508 281 383 414 416 461 340 590 434 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 137 71 231 349 153 195 219 152 71 67 113 207 96 81 283 368 302 59 299 176 92 74 71 55 103 284 199 74 155 91 86 113 190 155 165 67 210 153 109 121 145 170 161 145 193 88 58 78 101 173 240 175 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 157 156 330 319 943 139 221 462 263 220 131 238 178 187 319 180 181 230 147 303 151 187 271 184 133 289 197 180 296 226 268 150 255 212 139 292 270 182 188 356 146 179 228 272 275 295 262 232 324 174 222 167 151 158 285 200 220 261 218 103 224 230 173 361 242 531 1074 197 149 212 244 148 224 156 171 287 747 234 151 171 144 179 139 261 163 271 182 115 224 247 221 193 279 154 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 262 179 432 340 841 118 1008 436 297 529 1073 333 77 792 231 491 204 175 338 223 102 156 619 517 672 277 901 1147 558 996 182 80 229 182 199 620 738 581 338 283 125 175 469 1201 315 331 407 358 293 364 569 124 112 177 220 323 409 306 913 128 234 104 162 335 403 974 222 219 340 256 160 197 516 330 214 134 284 373 132 405 643 259 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 60 68 65 60 60 87 70 98 61 77 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 146 150 107 94 199 117 69 123 171 98 95 66 64 64 293 71 125 126 70 58 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 540 257 262 375 276 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 85 95 100 124 131 79 56 66 77 131 99 76 74 99 175 115 159 148 96 64 155 187 114 106 142 64 116 88 65 63 70 101 73 65 84 74 121 92 89 126 122 112 66 92 86 80 57 113 59 153 81 100 58 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 915 630 371 650 521 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 120 141 99 82 93 76 67 60 91 71 67 82 57 88 79 75 56 69 57 72 96 98 108 94 88 162 75 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 83 126 62 65 65 62 54 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 88 62 151 62 97 83 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 60 63 55 71 78 70 66 58 65 68 55 55 114 60 65 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 2122 685 2733 2648 228 241 689 427 66 116 159 97 82 84 1194 611 371 309 586 93 936 65 269 156 69 297 438 58 213 924 239 81 137 170 502 405 103 173 1081 513 101 201 132 78 546 61 889 91 167 182 135 178 774 81 139 238 367 220 589 610 422 254 103 390 1098 1769 93 70 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 1185 250 2540 1789 415 744 251 836 683 289 564 3180 1520 435 2250 1023 2794 238 294 1166 1129 68 943 1318 1824 508 1349 888 417 2154 1408 446 799 1139 363 997 2642 1867 2148 1150 296 1065 1036 611 2801 2185 396 614 760 1123 1127 982 716 655 421 1021 254 1809 1765 274 406 1289 680 733 1250 601 173 841 780 253 1585 843 575 182 286 1110 677 1195 815 69 1761 1520 99 511 376 234 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 54 56 63 67 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 74 88 65 55 68 173 58 52 113 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 796 641 293 593 341 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 70 106 77 93 99 110 53 95 133 65 91 78 55 134 83 77 194 151 104 59 133 70 110 56 70 125 59 109 83 59 74 96 87 135 108 93 119 96 60 104 112 79 81 54 64 94 66 116 89 120 75 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 72 166 155 85 95 72 75 63 56 74 54 73 55 61 93 53 64 145 121 178 83 79 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 59 66 57 54 53 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 305 212 1058 687 9039 805 4741 1008 767 367 1742 1114 410 252 604 172 664 251 341 678 308 257 188 236 220 1272 152 1220 601 319 1158 416 394 627 292 328 737 430 270 430 628 429 578 555 1241 731 218 927 381 623 377 697 243 2187 459 325 198 371 381 247 3082 10197 478 526 685 372 437 769 440 365 639 4323 566 334 612 206 388 434 279 730 245 531 406 218 403 1006 1060 336 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 381 359 444 639 345 258 176 384 283 296 508 395 116 303 76 121 354 205 150 114 191 77 128 376 397 255 69 378 208 116 264 111 210 175 147 373 195 779 338 139 265 309 135 143 258 684 129 412 158 149 294 139 163 150 182 378 385 383 203 118 104 214 407 139 132 150 155 174 93 389 101 532 631 426 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 194 63 340 101 85 316 95 82 374 363 223 299 60 64 291 191 104 69 177 198 215 103 132 123 144 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 75 75 116 154 124 109 62 101 96 138 137 91 113 164 143 104 68 137 125 135 132 115 176 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 65 188 126 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 239 1010 69 1326 1193 1595 106 87 1282 293 561 68 541 263 1575 883 318 1602 118 67 655 757 130 126 1412 1228 457 165 1132 153 335 110 224 567 166 188 1162 134 99 122 1050 1664 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 102 110 123 193 163 88 81 138 88 146 89 88 120 75 83 91 65 113 99 75 91 67 78 148 83 85 107 130 74 156 150 135 76 56 131 93 88 57 79 94 111 101 110 129 115 68 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 582 131 125 58 143 126 114 325 93 73 153 78 123 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 662 462 486 638 324 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 677 987 201 422 787 81 111 87 67 538 1069 692 57 959 82 372 92 550 406 88 298 56 550 758 117 124 58 401 119 91 275 402 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 111 123 150 123 158 125 118 102 174 82 136 76 78 117 139 85 92 86 200 170 118 156 115 63 73 99 130 68 91 74 135 167 55 200 154 128 62 127 72 65 113 108 96 104 57 114 100 75 105 75 112 128 117 130 82 89 82 66 113 94 87 111 66 105 79 74 102 127 171 104 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 149 109 120 160 90 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 555 268 166 438 187 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 72 60 102 69 55 68 63 50 65 65 53 58 124 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 65 151 197 82 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 1146 60 71 69 52 54 60 68 61 1050 1712 1062 62 73 122 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 639 312 1271 1006 248 294 160 229 698 323 260 2075 1181 475 1744 479 839 267 1424 1708 1333 210 658 1288 1126 605 525 441 209 785 490 1451 789 1456 263 1513 1936 78 1302 1471 551 1325 925 1882 251 1966 797 587 720 704 451 1708 586 213 804 1463 622 286 699 1367 74 272 1503 250 891 1533 1568 149 189 756 318 149 1961 1296 714 298 1438 1682 473 1688 370 140 1229 950 272 204 176 233 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 1093 3337 1943 2100 68 2411 77 2192 2485 2408 2127 2492 1743 57 1712 885 1762 4065 3332 3304 2453 3324 781 1397 930 2212 780 2236 2286 1510 2207 3064 166 1391 3451 1126 1784 3418 1626 1595 2214 3957 177 2511 2234 2772 1290 2251 116 3469 2378 1363 2623 2146 105 4084 627 3549 1259 1408 181 2690 2346 111 1112 3178 3824 2871 2366 2312 86 3349 1099 2571 3453 3575 1438 3143 3138 505 3930 1241 1080 3856 2303 2136 2424 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 3805 2427 3428 2804 3811 2901 2197 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 2016 2039 1617 2111 1454 1900 1343 2030 1228 1829 1258 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 90 424 220 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 69 70 1427 59 482 91 118 134 70 92 76 63 71 99 78 70 57 273 173 205 82 115 127 89 108 80 123 81 184 78 113 61 66 80 176 867 103 63 83 113 103 61 66 428 100 76 100 83 141 128 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 161 63 430 331 398 2026 1434 788 1089 490 66 63 78 290 2062 138 311 64 64 65 128 358 385 165 1248 771 66 578 1804 82 62 142 1423 105 264 272 70 424 194 72 182 1617 78 72 84 952 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 130 357 296 363 1843 1165 775 959 405 51 54 70 256 1761 115 61 276 257 331 94 1180 589 551 1436 91 92 1210 62 68 66 231 412 60 380 165 83 202 1503 837 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 1309 1132 895 1516 68 654 75 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 211 164 185 232 165 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 116 69 534 307 289 1370 988 331 841 346 173 1422 71 195 63 208 180 124 661 452 314 70 1210 141 777 75 109 393 508 84 98 299 84 101 214 821 73 66 89 690 714 64 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 63 98 69 86 637 594 405 257 101 120 108 99 288 333 98 599 477 198 81 61 580 73 58 84 296 97 97 63 58 450 616 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 56 166 125 114 162 107 58 157 132 73 96 58 65 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 65 73 80 71 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 124 343 260 203 90 718 87 1301 1390 895 903 230 350 147 141 232 437 783 193 123 209 121 143 70 2089 109 1295 780 244 1339 1001 76 120 411 133 324 170 177 147 652 799 126 1010 268 180 1120 1085 672 78 860 761 500 79 513 155 288 62 189 807 126 528 427 406 733 638 288 107 1235 449 347 85 587 88 222 128 120 377 661 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 70 76 269 89 198 67 68 57 100 62 190 378 67 85 162 65 92 79 96 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 59 73 111 85 52 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 445 311 212 472 165 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 74 105 102 145 79 97 109 107 104 83 105 82 82 276 172 106 92 228 165 82 166 259 57 158 121 365 78 96 74 75 89 116 54 104 66 156 106 66 95 75 108 124 182 108 115 144 68 85 115 164 72 163 114 116 69 101 143 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 1901 2767 3786 3804 2026 693 1780 1076 1131 702 1097 716 558 80 473 155 437 3321 870 661 394 202 1414 615 335 1547 173 1271 591 354 1064 720 159 409 3567 330 959 224 321 489 916 863 183 509 1036 678 291 892 74 984 735 420 708 835 154 481 367 3779 233 619 671 2336 399 562 121 390 590 631 469 928 657 1843 518 279 938 3878 448 466 563 593 1803 240 2850 469 814 794 1148 3738 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 150 126 126 241 88 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 66 106 93 93 97 86 195 71 88 67 91 77 74 127 89 92 65 68 94 72 52 112 59 54 69 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 395 320 801 1211 609 1058 4567 3829 1360 548 379 471 87 305 660 4074 3106 2198 372 575 250 5340 117 1234 691 181 1090 3722 2837 569 2510 185 219 367 1728 4617 2949 1153 526 128 4765 3609 565 2982 1694 1050 3015 267 762 204 810 2370 584 2133 3663 616 972 1184 3808 2266 4289 521 2894 3066 1244 3091 372 818 83 793 1324 984 7638 2200.6200000000 120 7638 17 14 2199.7600000000 2202.0100000000 2.2500000000 411 9096 1.0000000000 1 1 2200.6200000000 115.7142857142 14 80 115.7142857142 False False 164 180 141 101 118 84 62 92 54 61 155 120 201 87 7639 2206.3600000000 120 7639 45 29 2204.1600000000 2208.5000000000 4.3400000000 414 9095 1.0000000000 1 1 2206.3600000000 74.9310344827 29 67 74.9310344827 False False 69 65 90 77 62 63 59 69 80 57 97 64 59 86 82 72 64 110 93 65 71 81 72 86 70 66 76 95 73 7640 2244.8100000000 120 7640 72 65 2243.0900000000 2245.8900000000 2.8000000000 427 3965 0.5555555555 1 18 2244.8600000000 537.3602062840 65 100 179.9230769230 False False 123 86 111 257 101 140 212 163 166 115 148 152 140 409 309 213 136 102 62 365 178 100 187 504 119 126 117 89 70 69 240 341 267 170 116 81 240 188 124 144 177 139 391 133 100 223 118 127 464 124 226 141 306 115 209 96 363 144 78 327 77 136 137 177 187 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 76 113 230 78 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 5942 7582 6900 5573 7924 5998 1862 5374 800 3111 4511 3070 2065 735 2560 8836 986 8170 6450 1707 8064 4157 3096 2942 1907 2509 4017 3532 5214 2673 7925 5988 1602 7796 5158 2916 3569 2577 7454 3132 566 1749 1560 2463 5063 2454 3640 6740 4520 3499 3925 2634 6373 3216 3548 1280 3021 944 7809 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 411 729 89 1367 764 592 3091 1078 201 842 95 315 457 283 168 86 462 1681 101 1577 826 192 1306 414 304 290 198 385 620 330 515 262 2774 1044 161 997 653 306 348 251 2444 328 150 134 126 233 587 268 372 1353 442 328 374 296 731 310 363 166 346 88 1698 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 221 68 65 176 79 165 109 143 223 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 73 52 59 70 60 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 52 252 96 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 73 65 84 93 126 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 601 1059 1654 1333 194 1652 151 1485 1971 1805 1891 1591 854 179 1270 316 1137 1670 1884 1230 621 1076 881 516 687 1409 394 1619 1763 674 1584 1318 477 860 1588 711 1285 1168 657 1060 1564 1195 662 731 1735 1501 587 1819 315 1845 1474 1131 1477 1663 404 1718 537 1845 508 843 126 292 926 1427 399 946 1477 1656 1477 1842 1752 84 1209 642 1819 1319 1453 1013 1205 986 411 1490 1219 714 1792 1630 1975 1602 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 62 65 63 57 60 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 91 398 131 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 67 64 70 67 50 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 90 95 97 219 121 129 82 74 66 73 94 67 76 74 63 106 271 153 78 134 125 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 91 104 97 88 95 68 123 71 75 96 59 61 77 108 79 113 98 101 114 108 72 90 100 96 62 93 99 94 65 127 90 79 89 104 66 69 145 52 108 117 133 65 56 85 93 107 106 95 86 114 123 74 64 99 89 60 92 95 63 89 65 65 90 96 74 77 113 287 130 134 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 58 54 58 60 90 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 82 211 195 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 211 129 99 99 340 263 129 260 652 130 259 90 930 244 74 304 324 125 78 634 821 103 351 136 703 469 1032 90 171 782 708 132 404 106 711 104 134 136 132 118 211 59 323 845 105 168 180 143 633 111 56 118 318 267 206 186 773 718 220 65 872 185 134 674 577 780 1054 344 857 440 663 82 452 812 583 462 58 190 170 546 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 1314 1534 1302 1404 1633 545 1820 2201 1420 2069 336 420 1446 1237 777 1481 520 926 1523 2003 1195 1198 1285 909 846 1107 2115 567 2072 1434 837 2040 2100 860 1672 1542 1251 1158 1183 1102 1477 1995 1985 890 855 2251 1393 784 2226 939 1815 1688 1214 577 1613 1803 949 1809 660 1909 533 656 1220 1381 1579 1148 1434 1752 1291 1644 1724 1592 1365 1189 2158 1546 803 1954 1676 1221 1142 1066 1490 1441 777 1709 2000 1867 1636 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 2172 2437 4964 5128 113 1890 981 71 4225 3575 2037 4495 413 524 5601 2589 1725 3750 1129 3089 1226 3784 3842 2405 1299 2184 2076 2064 4881 1119 4058 1490 2202 3402 2668 2005 4271 2044 2463 4519 1757 2396 2764 5679 4489 4196 3151 5520 4848 1381 3469 1920 2588 3112 4085 628 3105 4173 1957 2692 2061 4586 388 2353 3002 80 149 3068 1988 2230 2385 2381 3813 2050 3856 4802 72 2436 2790 2601 1444 895 2243 2787 2160 3609 1730 1961 2723 1893 3962 2894 4526 2718 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 367 304 990 824 934 478 1054 564 367 334 197 481 1146 1029 624 514 1211 595 918 902 540 526 876 500 444 995 1116 677 152 930 652 590 1374 165 75 869 938 596 1022 1001 484 534 582 420 520 1179 910 450 804 663 352 743 96 651 1064 852 410 393 711 353 1305 424 838 1580 1117 654 1264 684 825 1426 659 409 516 253 576 716 876 306 567 509 340 890 467 699 582 748 988 383 574 1077 625 216 283 370 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 130 126 130 105 162 84 125 163 105 105 74 96 198 169 78 127 69 125 133 97 142 78 72 65 133 139 131 83 126 137 66 92 133 83 93 178 133 85 89 75 214 92 117 91 97 124 92 109 99 150 92 92 70 108 115 190 178 87 133 108 129 149 150 85 92 157 131 141 88 265 109 99 98 113 118 99 178 134 133 97 107 169 103 123 106 86 113 152 127 92 116 82 114 82 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 99 156 100 102 179 114 101 68 65 73 96 53 181 193 201 190 77 157 77 64 83 69 97 74 109 70 110 81 57 65 99 110 69 59 141 155 93 93 92 152 117 87 55 74 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 52 64 54 51 55 62 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 186 298 255 87 113 109 55 89 234 305 83 214 129 220 79 161 100 126 253 105 129 138 89 115 154 119 94 153 167 78 183 329 127 182 228 174 146 82 188 226 109 134 191 272 213 262 75 166 81 162 75 156 256 116 73 167 222 58 118 244 125 186 107 234 154 211 90 221 157 65 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 98 109 214 208 190 154 156 113 217 148 124 189 103 104 166 125 101 107 97 201 139 136 156 103 112 168 107 92 170 128 220 125 136 174 164 177 142 117 118 208 141 92 146 184 192 190 190 197 174 126 198 101 169 178 230 147 116 123 124 121 139 161 140 142 89 134 209 156 118 115 154 82 200 100 181 178 118 134 115 130 192 89 141 179 110 175 92 135 136 141 140 122 181 134 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 60 118 168 112 110 113 95 143 143 133 146 110 164 98 72 70 77 94 123 81 87 97 76 71 88 57 81 126 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 79 151 137 458 123 219 127 113 110 79 105 140 69 88 117 67 159 60 94 118 76 153 67 76 138 110 118 105 88 55 130 133 87 95 164 61 83 97 136 122 154 129 102 155 75 86 77 70 156 113 82 129 99 120 102 88 163 115 270 564 69 73 90 87 80 122 87 131 382 102 60 67 79 95 67 115 65 124 72 50 98 112 105 81 121 73 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 1207 919 1994 1549 594 3695 798 4457 2074 1405 2514 4684 1607 418 3695 1148 2209 1251 926 1425 1019 560 960 2721 2401 2967 1265 4250 4991 2347 4564 856 389 1034 819 911 2786 428 3204 2582 1723 1364 701 824 2201 5233 1495 1587 436 1834 1703 1359 1722 2430 512 683 831 1023 1326 1939 536 491 1530 4034 653 1060 661 821 1386 1805 4290 320 1134 1097 1564 1243 904 973 2435 1538 998 761 1394 1849 597 1935 2843 1213 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 93 101 52 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 93 85 62 83 105 88 79 108 62 67 56 62 99 75 81 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 360 226 203 287 213 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 67 89 88 63 77 64 64 128 63 99 79 84 114 145 74 60 83 70 59 55 59 62 65 74 67 71 102 76 76 54 64 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 84 147 127 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 1552 475 2015 1862 153 174 490 362 120 73 843 448 248 198 490 53 798 179 101 203 338 151 654 136 73 86 355 337 65 58 841 361 171 80 375 615 122 139 102 95 484 62 108 183 373 138 445 428 296 183 65 236 743 1269 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 771 177 1731 1270 302 513 183 542 479 184 391 2120 1070 306 1534 697 2064 166 202 833 806 721 891 1242 313 933 638 281 1488 991 296 513 764 244 696 1848 1254 1435 803 210 729 724 398 1957 1449 258 393 535 808 749 644 490 476 272 687 164 1116 1148 182 265 895 456 522 834 400 114 603 554 172 1152 596 400 122 181 725 482 805 586 1178 1030 66 333 257 172 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 66 61 54 72 76 64 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 119 104 51 55 149 110 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 56 69 161 325 184 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 144 61 81 78 65 96 54 62 92 62 146 112 85 94 57 93 82 54 59 79 52 88 82 63 82 61 61 68 57 90 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 72 812 62 413 88 56 177 82 67 118 115 55 102 62 61 62 121 72 79 78 235 59 272 938 59 75 81 79 399 59 72 79 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 227 204 274 359 272 97 92 181 143 139 293 189 62 59 148 283 99 61 185 102 204 189 107 171 87 92 71 111 109 213 80 75 163 63 81 353 154 60 124 157 55 125 297 75 70 398 114 244 63 62 78 94 260 176 201 184 133 63 94 163 66 66 70 85 71 427 207 340 238 300 262 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 92 62 97 89 70 106 88 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 120 116 120 70 67 78 88 79 85 149 126 59 118 103 110 95 131 138 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 103 699 1013 882 1188 65 976 186 376 57 402 179 1300 718 190 1191 80 479 596 91 94 1020 865 368 130 838 103 208 68 74 353 125 130 910 94 89 709 1235 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 103 221 227 86 137 432 369 102 78 185 136 103 170 67 267 172 318 205 193 287 182 218 279 82 130 84 292 229 177 194 126 199 94 303 78 126 163 86 243 317 122 180 120 174 339 304 268 199 306 106 197 211 86 154 270 114 64 197 74 282 102 250 281 308 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 223 78 187 60 62 178 120 113 97 105 165 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 368 219 224 292 148 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 323 460 102 205 422 77 279 584 541 527 59 214 321 208 142 62 240 411 71 58 207 64 123 286 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 81 78 97 61 75 105 77 65 67 55 115 103 76 81 67 62 85 113 98 70 74 76 56 62 66 80 73 65 70 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 54 103 319 131 58 52 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 93 68 65 103 69 101 62 64 85 70 88 66 64 63 58 142 130 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 165 108 106 119 70 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 191 110 354 264 3542 84 2280 88 85 71 64 61 76 176 66 156 146 64 156 141 96 78 68 117 161 125 127 65 73 86 84 92 59 91 63 74 151 106 182 77 109 2089 3520 99 69 103 107 2168 179 115 137 148 76 91 99 240 332 78 201 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 733 372 1537 1227 273 315 178 257 895 372 301 2459 1369 526 1977 570 1032 269 1718 2027 1631 264 794 1540 1374 739 603 489 240 896 581 1662 900 1771 311 1922 2324 84 1559 1871 624 1708 1063 2373 291 2397 988 703 881 860 478 2066 681 247 947 2026 736 323 813 1557 124 359 1731 268 1047 1851 2220 157 195 880 392 172 2170 1558 810 333 1695 2041 559 2103 417 168 1532 1119 321 256 212 265 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 799 2755 1406 1554 1923 1732 2064 2149 1561 1864 1239 1252 657 1286 2942 2508 2366 1722 2475 600 1038 729 1666 573 1646 1724 1132 1591 2153 118 1011 2971 822 1332 2397 1287 1183 1664 2761 130 1970 1610 2026 1024 1613 79 2341 2027 1002 1984 1670 78 2930 454 2411 821 1014 94 2038 1800 66 793 2595 2561 2144 1680 1668 2581 819 1936 2568 2822 1092 2508 2377 366 3161 913 775 2795 1913 1642 1836 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 1284 1599 1247 1495 781 1582 913 1090 785 1262 984 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 879 326 105 595 297 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 2101 675 60 56 79 57 67 61 57 171 100 117 71 65 73 51 96 70 253 1327 78 74 65 64 634 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 86 51 193 168 188 1082 724 432 569 237 151 1156 70 157 73 185 197 75 630 377 308 920 52 83 768 55 121 159 206 73 56 870 522 623 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 67 167 134 160 948 621 403 507 206 128 954 77 129 95 187 51 631 291 268 825 634 103 198 187 77 78 801 426 538 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 934 815 61 649 1057 76 438 58 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 281 168 107 289 161 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 142 193 59 214 934 614 265 481 74 70 256 127 82 85 79 992 52 66 159 66 120 103 107 98 119 128 212 132 106 396 337 223 81 715 90 134 142 497 98 133 59 122 213 190 90 128 79 236 148 167 144 116 82 652 68 118 113 54 60 72 139 374 498 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 63 404 411 235 154 85 59 199 210 417 308 125 398 194 307 416 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 61 61 93 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 62 71 76 57 57 65 60 67 57 58 77 50 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 62 53 59 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 52 243 149 130 635 950 1025 699 673 167 233 94 82 158 278 595 110 109 173 82 108 1504 81 803 688 180 1032 737 74 68 316 77 189 137 143 93 439 459 88 745 215 125 798 783 513 655 579 429 75 365 100 227 141 603 100 472 307 276 537 489 157 84 849 301 429 73 429 105 194 58 94 287 458 741 430 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 188 119 298 272 837 114 658 79 66 76 101 163 87 126 140 186 75 68 64 79 60 64 147 190 109 111 65 110 84 108 89 62 60 214 98 93 144 107 100 650 1275 75 75 100 106 97 69 53 567 135 114 158 86 90 126 245 349 69 63 122 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 67 67 77 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 284 185 134 285 99 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 74 69 117 69 62 95 100 60 92 67 87 63 157 134 87 59 163 107 125 178 99 101 283 67 64 86 86 87 92 82 65 116 89 134 95 98 99 121 59 90 132 53 106 99 69 51 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 65 207 57 79 59 74 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 103 97 174 104 106 97 60 92 84 59 80 84 68 137 75 90 83 75 68 67 117 87 75 106 103 106 100 95 98 100 54 72 59 83 61 63 85 65 66 78 73 87 62 89 140 63 83 55 85 95 95 96 80 51 81 100 94 62 124 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 1362 1900 2756 2579 1415 506 1351 755 850 564 755 511 390 365 120 306 2290 640 478 297 137 1011 418 226 1203 144 1017 451 209 790 531 138 259 2340 236 700 151 210 369 660 648 119 403 719 461 197 586 803 527 318 471 622 100 370 270 2653 117 433 490 1688 314 364 66 285 437 442 374 674 510 1391 435 235 752 2665 328 324 425 436 1251 177 1947 332 629 561 869 2585 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 222 181 155 303 122 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 146 101 78 70 62 60 119 74 56 56 61 67 52 112 176 65 145 68 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 234 204 508 793 382 692 2837 2425 875 364 228 279 55 187 427 2534 2021 1375 239 351 165 3346 69 813 426 129 716 2389 1828 371 1581 126 131 233 1145 2909 1847 772 333 88 3001 2201 373 1887 1146 667 1915 178 504 141 508 1552 364 1419 2252 387 653 768 2404 1446 2699 315 1817 1886 786 2022 256 538 525 824 607 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 85 117 69 66 54 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 92 67 57 60 57 71 59 55 60 75 69 71 55 60 63 63 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 288 225 381 651 272 292 119 136 362 547 442 461 354 342 366 68 191 397 1027 812 506 201 191 180 782 148 486 268 164 384 1261 137 317 271 309 251 99 197 288 507 874 120 698 462 288 183 619 493 309 326 81 494 370 125 970 169 370 63 143 217 152 249 585 234 105 361 1046 125 315 561 347 71 794 284 536 249 938 441 222 836 162 66 393 173 78 349 460 407 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 119 2767 3790 3223 2572 4221 2791 860 2525 336 1519 2041 1472 972 357 1212 4047 481 3732 2955 806 3750 1973 1494 1358 878 1170 1944 1690 2463 1302 3536 2684 772 3580 2310 1344 1684 1221 3991 1462 269 787 762 74 1136 2464 1178 1712 3174 2086 1641 1868 1208 2883 1518 1737 591 1367 431 3444 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 137 52 87 124 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 89 216 105 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 385 321 120 440 197 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 420 340 176 80 275 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 82 59 63 56 101 106 60 161 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 503 974 1487 1159 358 1498 106 1495 1724 1664 1631 1354 798 158 1089 277 1037 1232 1396 1050 542 1008 758 451 564 1351 313 1304 1700 599 1488 1325 449 720 1484 585 1147 1028 527 971 1419 1123 565 696 1472 1372 522 1693 247 1656 1376 972 1377 1673 357 1557 451 1543 476 722 106 249 798 1446 355 873 1122 1532 1185 1542 1468 84 1039 548 1506 1101 1273 860 1134 874 409 1348 1045 603 1590 1459 1670 1384 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 63 108 89 64 71 85 57 72 61 78 70 79 75 71 77 57 94 57 90 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 62 304 190 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 85 114 62 88 71 98 70 70 59 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 158 107 245 53 206 96 100 107 346 302 195 76 63 243 75 104 87 66 85 68 148 118 174 235 117 101 73 398 224 87 162 110 272 76 89 209 264 185 70 243 74 252 76 139 294 205 154 238 193 79 78 182 66 278 134 305 56 70 208 162 262 144 242 202 63 173 359 148 62 109 331 361 122 244 286 296 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 4111 3131 5185 4738 2164 1889 1342 1939 4585 4020 3196 3543 930 1074 5289 3324 2438 3824 1773 3820 2252 2790 4074 3538 2571 3055 2358 2893 6019 2126 2516 1370 2224 5012 3627 3113 3844 2605 2376 3884 2394 3443 3352 4101 3496 3496 3609 3425 4862 2451 3478 2358 4367 2669 3780 1136 4090 4200 2857 2340 2292 3814 1071 2059 2419 1333 1782 3567 1429 2396 2938 2240 4207 2952 2961 3302 1375 4678 3029 2804 2810 1308 1764 3052 3037 4378 2102 3277 3523 2343 4244 4339 5031 3006 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 293 287 213 367 297 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 86 71 74 106 105 100 219 119 354 124 58 132 118 61 259 331 62 118 293 188 400 62 310 297 77 140 287 80 67 87 104 309 253 55 128 97 84 76 323 240 84 333 102 272 215 339 451 126 352 184 291 169 319 239 186 90 216 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 537 583 557 448 617 210 686 854 567 796 148 189 601 455 323 512 223 410 581 871 419 486 527 368 351 413 868 205 838 567 337 854 803 348 604 641 496 416 431 422 547 740 801 336 346 827 594 303 835 361 657 659 552 223 582 760 408 697 275 640 241 240 500 492 600 471 558 656 522 652 742 617 517 484 801 543 319 731 638 482 442 430 576 551 333 700 774 741 615 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 857 930 1903 1928 757 394 1661 1385 781 1716 183 219 2126 994 689 1470 451 1179 456 1438 1505 944 516 843 799 801 1873 453 1519 556 834 1269 963 748 1651 782 964 1722 664 913 1060 2140 1736 1571 1186 2057 1861 526 1298 758 941 1140 1589 244 1200 1669 771 1010 778 1711 151 925 1191 1179 767 903 879 904 1398 806 1478 1804 934 1068 988 592 330 854 1092 853 1438 633 795 1064 738 1565 1101 1742 1011 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 67 80 100 78 78 109 69 91 73 64 78 94 97 88 69 59 160 65 89 90 97 97 101 71 75 79 64 81 77 56 71 127 79 134 106 135 149 59 76 52 70 66 77 61 69 107 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 1493 10019 5884 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 98 63 101 82 108 90 97 67 103 61 81 87 64 59 142 64 124 77 67 74 80 71 78 109 64 75 117 105 92 82 99 99 59 77 57 54 91 81 88 100 73 57 87 57 85 137 56 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 51 59 64 68 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 62 110 65 65 67 73 93 93 115 103 90 75 56 65 58 62 57 60 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 50 69 63 144 108 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 159 103 253 199 74 473 111 589 256 199 312 582 193 76 456 137 283 175 115 165 123 109 363 300 390 156 526 618 325 577 105 131 119 106 358 381 344 206 171 73 98 247 627 189 201 226 217 193 202 308 80 73 121 112 150 246 66 182 506 72 113 69 112 172 199 571 159 113 204 132 77 129 306 173 104 99 158 206 62 247 342 137 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 140 156 94 158 212 138 79 113 114 155 69 129 99 129 86 169 140 141 65 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 58 74 72 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 509 303 255 508 322 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 89 65 95 103 76 70 64 81 61 66 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 74 64 67 56 60 73 93 61 59 60 71 75 111 66 76 56 61 60 60 69 63 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 2611 709 3368 3071 162 197 657 507 71 145 86 1231 598 340 273 670 88 1158 224 137 65 269 599 67 210 929 199 88 155 449 478 67 74 1228 446 72 201 125 494 921 68 143 180 138 156 727 145 198 460 147 646 590 379 237 367 1114 1942 66 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 132 254 223 74 80 85 77 331 180 228 122 312 129 136 124 184 224 168 94 225 131 67 83 104 103 284 169 212 144 122 105 69 324 198 67 65 108 126 144 96 78 133 182 182 160 69 89 142 75 121 87 195 90 127 67 152 113 192 186 52 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 81 60 57 61 69 63 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 109 119 62 85 132 239 210 213 132 123 132 88 111 59 105 59 92 113 128 83 99 220 67 197 131 115 191 74 160 79 97 101 100 91 100 88 74 70 109 157 81 174 166 79 122 118 106 68 98 192 84 306 101 182 71 86 91 87 96 105 115 149 100 161 74 86 77 103 72 70 114 154 73 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 67 54 98 92 99 104 65 60 98 55 57 163 142 89 121 61 75 74 81 91 120 97 77 87 67 64 56 63 122 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 55 57 63 62 127 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 176 257 233 316 282 93 94 355 185 303 122 164 276 213 101 187 83 236 152 259 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 138 94 126 83 296 197 93 90 84 83 165 93 169 115 102 179 78 125 149 81 78 162 111 94 110 69 123 66 170 85 165 58 127 185 61 109 63 83 260 173 174 153 173 115 128 65 55 97 163 73 117 152 130 154 154 148 67 51 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 97 206 316 149 59 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 167 174 109 195 108 245 207 200 98 149 86 90 183 87 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 514 336 875 411 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 374 206 169 343 110 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 736 677 1161 723 60 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 86 60 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 133 247 185 70 55 163 83 447 241 71 351 77 189 365 403 284 123 267 256 113 110 78 166 109 307 134 330 316 385 274 287 110 283 166 428 62 428 179 105 165 107 166 365 119 139 359 116 139 278 320 190 348 452 161 66 412 276 136 61 301 342 91 380 283 215 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 124 666 290 325 404 293 486 473 310 356 262 252 111 287 661 546 514 357 468 105 202 127 311 103 296 318 235 292 507 199 531 139 257 499 262 229 288 547 387 337 414 204 323 450 384 204 577 309 551 102 635 166 196 392 412 131 498 695 402 429 325 492 142 476 569 525 222 554 441 644 189 146 574 501 326 415 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 262 276 187 304 120 228 182 226 100 208 172 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 582 186 995 514 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 809 278 1603 733 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 263 179 97 143 296 151 89 83 200 189 221 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 64 333 189 117 169 62 299 199 93 88 270 173 52 56 258 109 166 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 158 155 121 202 78 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 944 753 341 1054 539 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 79 292 201 70 179 98 63 330 69 84 139 128 71 242 63 143 58 58 62 53 215 69 62 126 175 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 65 67 78 61 58 86 63 73 86 56 58 71 56 73 55 90 139 67 58 71 58 66 78 93 65 63 61 70 57 59 55 51 57 66 99 60 70 63 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 59 201 133 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 129 209 213 127 133 124 349 232 159 206 126 82 118 149 161 164 86 142 109 67 65 133 125 100 189 81 73 106 129 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 158 129 116 216 101 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 292 447 626 585 267 92 229 149 155 109 148 84 65 53 529 115 126 220 84 244 200 75 59 162 107 518 160 78 125 138 75 173 104 120 192 82 57 73 118 74 52 579 93 314 80 77 83 68 137 164 279 121 140 591 58 92 89 272 456 122 111 194 597 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 104 170 70 145 687 590 210 80 62 56 76 545 431 321 59 73 916 201 88 156 545 471 87 371 242 714 473 180 70 702 512 59 447 261 141 436 117 100 359 289 537 85 134 146 564 347 617 439 481 173 456 118 102 186 120 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 52 81 76 67 104 81 65 69 69 71 84 63 58 81 59 58 61 65 64 107 69 68 58 107 55 97 55 76 81 74 76 76 59 70 69 74 54 77 65 72 67 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 93 93 70 85 60 84 60 64 189 136 70 143 76 238 69 53 88 171 123 77 86 70 77 158 54 101 186 92 66 129 98 141 76 141 68 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 4878 6240 5566 4409 6924 4799 1475 4063 580 2513 3766 2501 1660 600 2114 7292 783 6528 5143 1379 6693 3364 2598 2374 1484 2059 3298 2902 4101 2125 7611 4701 1298 6206 4041 2382 2823 2098 6327 2422 457 1376 1221 1983 4201 2052 2958 5579 3562 2840 3100 2105 5141 2579 2969 935 2409 711 6729 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 57 201 417 233 202 992 354 63 250 92 123 77 116 541 448 246 405 117 97 86 127 205 103 148 88 904 336 296 180 88 109 77 824 99 185 97 100 445 127 105 89 74 205 78 113 55 98 558 998 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 101 207 329 265 375 423 418 402 454 320 164 246 236 284 412 241 100 189 170 105 135 370 66 356 389 126 354 277 85 173 313 122 247 239 112 205 360 272 127 148 415 314 114 404 402 323 241 304 405 69 861 93 364 84 158 159 300 74 198 322 352 263 352 351 255 122 411 272 391 198 229 170 81 325 232 131 399 337 411 275 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 82 68 83 56 98 65 55 76 66 66 94 84 88 91 80 81 68 63 79 61 67 65 70 75 69 76 64 62 71 52 90 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 87 57 73 72 77 61 67 72 66 60 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 129 104 99 71 67 109 114 66 73 54 76 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 552 424 675 642 302 239 178 287 593 537 450 460 132 116 702 402 321 514 227 510 321 364 533 471 366 383 331 391 703 291 309 199 316 671 459 410 539 351 341 539 331 425 434 593 474 421 483 470 600 329 440 322 608 298 524 144 539 583 373 325 294 518 155 281 333 180 223 468 190 337 379 294 511 414 373 484 204 590 384 367 406 185 213 405 408 591 254 423 430 292 532 607 678 408 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 499 463 389 661 546 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 66 84 72 58 85 60 89 81 71 66 120 52 104 73 55 102 85 67 88 58 60 90 89 107 103 71 69 80 63 65 96 70 62 63 76 64 55 67 79 70 78 78 54 77 82 68 70 75 68 101 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 79 92 218 201 93 202 168 90 195 200 117 77 159 60 116 135 170 99 82 99 76 203 65 155 90 140 90 79 176 95 122 192 91 101 245 186 163 151 204 241 63 146 78 96 123 174 123 180 78 104 87 157 101 133 109 73 120 109 97 150 95 167 222 110 115 82 72 114 117 85 144 71 86 113 76 159 120 165 101 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 958 683 201 1372 803 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 71 95 94 103 77 53 63 65 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 98 142 71 74 79 77 91 117 130 122 116 65 63 58 87 61 60 52 65 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 51 66 68 127 99 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 519 351 843 616 261 1643 355 1870 888 605 1084 1977 647 150 1504 476 961 509 386 613 427 223 373 1147 1001 1281 556 1824 2081 987 1958 387 172 420 354 371 1219 179 1308 1112 747 583 298 340 977 2197 614 659 170 810 752 606 723 1051 234 278 362 453 571 821 271 212 652 1709 292 453 273 337 603 763 1852 141 467 471 633 523 398 433 1007 647 388 336 600 776 254 779 1226 454 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 75 55 57 66 73 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 73 74 81 65 94 87 54 56 72 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 241 166 115 168 156 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 78 83 68 61 61 100 50 106 56 53 57 54 53 59 93 65 59 67 74 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 61 59 86 75 70 85 57 124 65 65 59 73 121 87 60 52 77 70 80 69 60 71 102 87 89 53 68 60 97 68 61 79 65 61 110 78 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 443 122 545 551 109 87 238 117 64 135 212 105 168 97 89 228 95 97 185 159 104 104 109 66 235 331 332 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 93 167 168 247 146 150 80 221 89 103 91 132 139 119 184 116 77 94 66 190 130 154 108 94 90 236 155 91 87 91 66 106 137 133 113 61 101 69 66 133 58 96 101 97 128 152 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 64 57 65 57 66 68 76 57 118 59 67 61 59 65 63 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 290 575 218 164 95 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 126 88 142 219 279 134 490 105 175 393 91 236 68 117 64 250 117 343 187 128 356 166 63 122 259 282 97 301 63 182 382 156 273 67 172 239 132 104 154 293 250 109 66 67 112 91 150 157 224 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 333 508 127 102 572 129 115 623 545 357 577 81 75 80 395 360 192 94 285 248 294 113 177 51 161 283 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 65 71 69 60 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 416 567 452 679 523 117 204 192 114 704 378 99 650 277 341 582 475 177 72 481 123 205 68 69 486 408 685 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 97 79 137 113 87 56 56 87 99 68 64 102 74 67 93 70 81 70 95 82 73 102 56 114 95 88 68 88 76 88 77 89 73 77 61 92 70 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 185 78 57 225 78 77 60 59 202 96 115 138 99 194 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 239 276 76 143 257 141 345 337 292 129 200 144 82 156 286 116 60 135 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 95 154 308 178 344 197 215 249 137 232 103 381 290 119 95 128 73 272 216 220 93 141 147 244 64 161 360 268 375 126 210 332 199 216 208 197 84 329 188 96 229 210 314 208 212 291 295 203 213 80 174 223 300 113 224 123 198 200 187 211 127 252 222 186 292 175 210 160 201 203 222 110 275 112 93 221 78 266 97 70 89 190 115 125 191 85 151 173 280 263 354 114 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 387 202 152 331 146 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 24276 40631 25035 56 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 57 59 62 59 56 61 61 70 57 72 82 59 59 101 60 80 100 72 63 66 114 71 55 62 67 71 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 300 144 580 433 130 118 91 382 172 120 1036 543 212 828 247 416 97 773 820 649 100 304 615 597 306 238 194 90 385 281 726 329 749 94 764 932 635 717 277 684 437 978 125 955 381 272 373 323 229 803 289 122 361 790 260 129 322 677 118 779 111 428 714 1055 80 360 152 893 638 349 128 693 820 236 826 174 598 448 128 65 72 85 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 540 1842 917 1057 1624 1232 1559 1525 1177 1315 834 881 460 898 1871 1767 1678 1318 1720 410 739 469 1151 412 1220 1233 826 1157 1642 72 701 2120 551 946 1732 881 839 1132 2024 102 1372 1204 1401 714 1069 1743 1678 693 1349 1133 53 1956 324 1785 613 714 113 1410 1370 63 541 1806 2015 1599 1167 1130 1775 584 1228 2037 1964 752 1480 1673 261 2185 657 534 2067 1586 1169 1336 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 698 242 124 426 207 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 208 152 119 128 241 129 90 70 173 159 193 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 231 109 77 98 212 133 52 52 162 119 162 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 303 306 224 366 142 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 776 2564 1167 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 58 219 153 75 137 183 104 101 61 189 104 151 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 137 166 86 88 135 81 114 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 95 117 129 129 82 96 126 94 96 134 64 72 149 60 65 93 70 156 68 91 88 84 141 82 82 133 103 132 91 85 116 96 85 96 116 80 122 86 75 107 148 120 119 125 154 143 80 84 94 129 86 93 73 91 93 120 72 103 80 98 140 89 87 85 78 88 110 103 163 98 67 109 81 102 75 97 96 107 108 77 104 116 170 105 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 90 62 82 58 61 53 64 71 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 206 113 220 282 85 255 106 62 112 96 125 150 53 78 143 69 198 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 76 194 142 130 297 819 841 573 539 119 202 76 73 134 256 376 84 134 65 92 1298 62 416 469 139 807 605 64 80 220 185 79 88 83 428 257 65 491 150 118 675 666 384 542 472 199 350 175 104 290 76 190 256 214 312 420 125 60 723 259 236 344 61 142 66 88 260 382 627 394 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 63 177 130 119 248 111 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 92 67 84 70 80 68 81 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 91 66 83 78 57 100 60 75 61 68 79 60 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 77 287 65 96 72 74 57 55 90 58 86 311 85 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 70 77 146 99 52 86 78 60 58 65 66 113 95 58 64 92 83 82 72 86 69 78 74 91 60 59 87 87 99 55 56 86 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 432 640 890 811 569 201 513 317 317 214 331 187 168 147 115 786 247 240 125 63 341 193 103 482 379 176 84 317 206 51 124 742 89 302 56 87 162 246 247 164 293 215 88 283 337 199 117 163 255 111 105 860 190 154 685 108 123 90 149 190 150 282 198 582 194 75 302 833 131 128 183 174 418 75 620 125 250 225 331 866 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 61 60 154 277 133 222 1051 851 316 110 86 87 154 929 700 495 91 121 63 1265 297 150 237 873 681 127 549 56 87 413 1066 687 284 101 1114 791 130 686 401 255 679 64 163 147 569 94 518 782 134 185 271 866 535 943 123 662 714 258 732 68 216 162 295 199 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 61 77 249 215 152 102 118 132 157 131 112 216 211 96 136 86 187 114 168 154 100 166 99 96 230 113 223 104 135 162 127 116 130 155 118 183 119 78 151 182 247 162 177 206 221 112 138 63 119 122 218 66 142 179 115 120 156 189 74 159 105 72 199 123 84 81 158 88 166 72 174 144 82 137 116 161 120 72 148 125 169 84 98 92 126 161 122 243 139 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 124 70 150 221 195 120 98 132 208 156 177 186 146 129 80 158 398 320 202 124 86 89 287 89 144 93 94 176 515 135 131 142 142 158 79 112 261 376 112 266 192 147 114 240 200 143 154 209 157 74 397 60 170 90 93 117 157 247 107 154 450 77 120 237 152 339 98 230 99 353 201 89 310 79 169 86 149 186 173 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 1149 1588 1244 1006 1413 1126 377 1030 121 616 864 620 409 146 520 1545 239 1382 1177 339 1560 805 640 584 383 482 822 683 948 536 1570 1028 331 1386 851 589 705 537 1643 630 98 333 319 479 1002 506 710 1239 859 663 775 510 1159 627 707 234 557 188 1396 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 94 177 78 422 163 107 75 253 220 116 167 69 70 71 62 358 139 133 121 58 357 57 193 98 65 57 257 431 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 71 61 70 149 57 55 80 70 93 81 62 72 78 72 74 74 81 73 91 72 82 60 98 70 83 97 132 71 57 57 72 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 91 271 128 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 293 572 851 688 102 907 65 835 1036 894 972 834 440 88 676 162 600 817 844 599 317 572 446 272 318 868 198 885 798 335 731 810 257 442 851 322 637 596 327 553 865 518 331 371 921 789 289 989 137 998 854 602 808 925 205 940 265 922 261 431 62 129 451 831 207 520 933 791 752 917 915 53 613 329 958 697 782 513 696 443 226 820 584 362 884 832 973 854 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 775 759 785 848 635 706 258 898 735 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 68 100 71 67 61 93 70 60 82 73 101 138 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 63 54 72 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 92 232 183 187 63 129 112 163 108 122 246 66 184 83 146 72 194 132 117 176 66 208 60 89 250 125 243 89 104 187 94 122 97 138 109 219 81 86 140 186 242 153 156 203 203 115 109 107 102 183 92 95 157 106 78 123 156 77 115 86 88 171 118 85 114 109 84 192 80 166 149 155 158 89 139 102 70 236 124 75 91 123 107 99 157 105 218 119 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 107 175 64 63 97 86 151 72 82 87 86 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 233 110 185 127 113 237 67 59 105 79 137 67 134 74 120 172 61 197 90 220 111 68 152 80 64 210 103 158 81 184 130 82 78 164 111 64 59 173 98 96 92 66 61 160 82 94 65 169 118 68 115 60 97 64 117 75 99 57 210 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 58 388 312 213 134 330 60 117 157 107 165 71 290 300 72 141 79 204 97 167 64 148 64 55 133 95 170 110 86 58 121 79 77 181 141 100 75 77 164 60 72 159 215 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 81 62 112 79 89 71 87 69 57 90 62 63 68 65 63 66 88 67 73 58 66 99 70 70 58 70 83 84 103 65 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 482 396 533 560 267 323 177 352 500 527 409 355 141 142 492 437 330 443 239 452 312 445 485 469 394 411 303 400 631 352 278 185 336 600 436 371 501 418 392 477 334 421 395 469 493 363 427 452 616 322 396 286 512 297 446 150 552 511 429 329 309 470 148 402 410 191 188 409 262 344 385 314 439 354 436 395 177 555 339 390 347 174 246 340 412 453 347 406 435 379 700 580 609 357 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 1198 1863 1418 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 88 70 182 65 64 73 59 58 168 65 62 102 66 107 59 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 468 3043 1814 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 73 55 72 89 58 70 59 65 56 65 78 63 72 119 62 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 498 706 724 998 274 840 1064 851 672 674 978 82 879 329 580 614 97 84 333 642 410 873 155 108 146 853 943 56 141 171 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 79 68 56 79 61 77 67 65 57 59 87 64 65 56 66 72 70 77 70 90 79 53 60 65 68 77 59 73 55 64 52 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 88 113 58 73 67 111 91 117 109 62 123 84 67 55 84 64 82 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 56 143 94 52 60 70 58 76 56 56 56 64 55 84 76 152 62 148 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 77 138 181 63 90 139 59 53 114 83 112 76 110 55 160 185 79 179 116 110 118 74 173 56 72 65 64 80 71 149 75 172 69 94 59 64 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 222 59 464 733 80 229 69 129 287 170 107 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 161 745 1145 1440 907 561 1506 1781 1170 760 1167 1056 88 229 1620 594 1539 1040 234 155 472 1249 81 710 1584 84 326 159 277 1257 941 128 99 100 495 311 165 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 905 645 364 655 533 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 68 67 68 69 62 84 53 54 77 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 69 308 331 125 62 122 93 148 63 89 98 71 54 117 173 171 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 73 126 129 170 94 115 161 73 95 104 83 113 112 73 67 123 102 106 81 58 167 117 83 73 57 57 67 92 100 171 61 70 80 74 77 70 115 93 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 187 119 275 346 197 181 104 177 205 158 119 168 90 105 348 155 118 122 135 300 124 186 216 151 97 230 153 156 197 183 176 92 187 177 173 192 209 129 139 242 123 151 194 234 258 256 266 269 295 118 233 66 179 215 220 107 150 184 133 164 223 211 110 214 174 191 243 224 89 157 197 123 221 101 164 174 138 180 141 171 153 80 133 230 138 224 151 122 200 157 178 175 207 159 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 74 85 83 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 73 944 105 68 57 60 57 75 88 60 92 69 59 75 66 67 57 504 1058 62 393 73 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 58 152 128 179 238 208 80 146 238 110 132 77 137 71 103 250 133 106 365 74 289 167 74 321 131 171 87 74 184 81 125 164 135 83 158 162 235 196 145 116 160 94 124 114 64 107 93 179 123 60 120 143 74 97 118 156 136 182 117 151 73 269 73 89 158 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 472 241 224 444 268 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 90 119 92 178 74 159 177 99 131 101 111 163 114 64 164 91 91 111 122 73 62 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 94 122 101 133 122 107 134 111 69 90 73 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 76 73 104 94 68 85 65 89 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 195 291 239 319 267 123 88 57 344 193 320 129 148 286 232 85 228 61 117 237 218 318 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 409 517 122 220 568 293 670 605 541 240 341 248 153 275 578 212 57 133 190 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 81 63 66 62 67 87 87 81 64 61 65 107 66 111 65 67 59 66 80 87 59 63 104 66 69 94 96 68 89 87 78 57 53 80 52 59 68 60 56 88 75 82 52 57 96 69 92 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 56 61 259 636 287 51 128 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 470 304 283 508 363 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 78 100 64 167 70 115 105 54 79 70 63 121 100 66 62 108 80 80 99 95 68 186 60 153 76 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 34177 53 65 32938 55003 32514 61 71 89 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 312 295 579 666 632 413 358 555 614 410 355 626 273 264 684 377 297 442 285 626 329 430 499 342 282 463 309 319 594 373 606 413 436 555 436 470 418 393 366 542 390 344 407 562 605 593 585 745 570 296 526 252 384 447 527 339 378 557 361 285 476 524 314 504 375 629 1012 400 343 360 389 332 630 412 484 501 456 379 306 413 360 239 374 465 383 476 276 378 355 365 547 451 658 417 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 251 119 487 369 70 87 97 317 140 91 918 469 137 691 157 299 674 732 547 242 524 451 245 181 161 68 316 239 646 272 624 72 671 730 517 567 216 556 341 856 102 790 295 238 281 263 171 672 245 257 679 209 90 250 568 77 640 320 662 921 281 127 787 550 285 115 602 697 181 697 101 503 366 70 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 174 696 335 334 463 70 340 419 327 364 409 268 278 147 279 660 618 503 397 501 138 217 158 327 125 279 331 256 303 492 241 660 166 283 548 287 264 492 645 438 344 424 235 456 573 620 242 535 353 649 125 561 183 238 71 459 607 177 498 553 384 373 336 556 190 536 742 605 256 693 508 77 736 209 172 636 585 353 450 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 246 344 276 377 223 340 240 231 110 287 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 89 62 69 403 181 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 78 230 76 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 81 189 922 635 393 528 231 145 949 71 148 176 181 57 610 370 51 295 826 81 662 96 217 109 764 440 542 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 76 245 214 186 1109 718 511 598 249 165 1084 64 176 158 214 746 365 354 931 63 78 758 183 301 197 109 123 920 525 643 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 207 200 61 142 245 70 109 75 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 825 352 1203 569 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 90 459 358 133 302 126 499 60 85 73 278 147 114 384 255 110 298 223 251 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 92 111 137 59 71 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 68 131 63 91 64 208 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 456 524 1017 1141 1052 657 555 845 938 847 657 1115 378 394 1288 618 425 799 453 1130 588 735 855 579 401 855 514 616 1064 641 981 655 682 927 714 793 761 655 612 900 596 584 768 1055 1026 914 1046 1265 1166 552 1020 381 782 800 917 480 751 1048 640 535 783 938 495 806 676 911 1335 810 582 593 733 643 1081 711 915 842 592 705 481 912 587 271 564 810 696 867 496 639 739 642 891 874 1231 726 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 73 143 106 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 159 57 93 53 146 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 65 66 77 61 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 103 133 93 237 246 179 181 78 76 148 378 168 98 225 175 75 111 77 190 171 195 140 154 137 88 96 138 149 70 63 145 126 214 65 81 82 60 129 153 101 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 52 111 105 487 412 73 61 62 230 494 233 58 84 117 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 66 61 56 54 50 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 664 1002 1412 1420 329 146 298 150 227 255 155 120 68 111 88 1169 158 175 87 472 120 68 280 241 117 82 207 151 85 1229 183 63 88 183 170 113 197 143 323 197 138 92 143 152 70 1422 114 103 367 108 54 129 118 92 179 125 321 118 183 1539 74 97 117 110 662 1029 57 156 170 196 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 114 101 227 357 169 312 1401 1078 393 145 112 137 89 224 1208 881 613 118 165 64 1788 362 163 62 315 1137 854 174 742 83 531 1327 895 371 138 1502 1075 187 883 519 304 848 82 227 231 746 137 626 1104 172 296 332 1110 690 1227 135 808 899 358 920 101 245 239 377 286 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 503 501 1478 1567 1172 684 657 886 1183 968 733 1480 364 343 1581 742 411 927 524 1359 766 1018 1130 728 459 1196 618 660 1580 746 1388 669 873 1121 926 871 993 945 732 1250 645 668 927 1272 1687 1096 1409 1515 1443 665 1129 397 779 922 1401 505 970 1170 696 677 1095 1241 513 1075 820 849 1516 1002 631 588 1033 702 1110 629 1144 1016 639 900 704 972 664 337 732 1142 786 1105 621 660 842 759 959 865 1582 877 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 92 167 147 97 234 119 98 53 117 88 61 227 178 134 154 103 89 85 68 88 64 131 70 212 93 130 108 74 102 182 90 77 87 76 116 108 125 125 82 64 160 214 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 71 120 53 63 68 68 95 70 57 59 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 99 199 55 64 61 153 122 69 111 67 173 52 85 115 104 86 80 77 62 105 62 280 82 159 83 95 69 105 64 103 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 4210 5964 4790 3925 6619 4154 1280 3604 538 2203 3269 2199 1483 529 1821 6087 709 5820 4388 1250 5355 2967 2247 2024 1332 1776 2919 2569 3530 1968 5952 4064 1162 5658 3528 2134 2490 1832 6050 2195 420 1258 1121 1773 3749 1801 2634 4465 3128 2477 2758 1888 4437 2279 2546 871 2152 697 5656 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 761 1449 811 656 3319 1208 219 893 103 337 476 321 196 94 473 1820 121 1756 904 198 1425 448 349 314 187 449 678 426 556 284 3008 1066 157 1123 669 333 378 272 2569 333 193 146 283 641 314 372 1468 494 381 413 292 791 348 386 151 353 107 1782 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 77 83 71 83 59 87 56 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 176 329 499 437 87 521 579 560 583 583 492 230 57 381 98 395 504 497 393 195 284 281 160 199 542 106 557 600 215 579 473 140 259 530 231 414 397 177 342 484 380 202 220 599 486 178 597 91 634 501 356 514 545 129 508 152 532 151 212 100 271 548 128 319 369 502 453 494 522 390 201 544 399 563 305 392 267 144 477 340 199 584 503 637 498 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 305 174 963 844 889 325 530 498 801 436 496 1031 328 267 941 475 215 653 312 880 501 536 824 275 242 943 353 337 1058 569 985 458 520 884 487 557 526 608 418 960 525 379 693 827 1120 697 804 920 964 485 598 248 448 511 941 386 464 687 539 449 652 718 342 580 409 467 966 576 384 380 507 434 900 417 809 605 411 612 407 604 409 249 542 634 441 697 271 528 546 532 673 519 1014 596 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 59 278 96 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 155 71 842 360 719 71 504 264 541 127 194 848 261 198 417 202 103 399 160 348 436 270 532 59 84 728 245 94 808 325 771 327 235 589 115 279 254 387 250 751 357 137 537 335 837 459 319 362 676 375 212 183 126 238 695 175 160 425 345 323 285 244 160 193 148 119 604 247 80 153 145 151 475 276 651 507 271 451 259 289 206 202 374 261 207 471 75 309 321 273 201 205 785 410 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 119 1134 177 1078 717 53 406 57 149 1060 218 154 219 185 64 384 83 143 431 131 412 550 234 72 990 216 1143 295 93 404 64 162 131 219 138 669 273 513 171 525 262 169 166 416 326 114 123 74 128 624 124 69 355 224 274 146 100 96 101 79 500 120 78 107 99 265 256 565 517 205 343 223 115 134 192 284 160 122 644 262 164 98 114 107 548 389 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 72 81 103 63 112 81 94 74 74 104 63 103 66 77 105 66 111 64 124 69 67 137 83 87 73 58 73 127 66 85 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 145 107 110 139 66 90 102 126 127 128 101 102 97 91 127 103 87 125 112 128 116 111 92 99 176 93 91 166 123 105 115 130 92 121 96 108 94 104 139 68 87 117 160 93 99 131 112 138 160 67 111 88 132 112 64 100 71 110 100 70 138 93 108 111 64 130 66 102 84 57 75 100 138 103 101 108 67 212 165 123 98 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 66 85 223 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 3388 4663 3978 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 67 57 57 69 67 161 52 64 68 65 53 68 52 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 57 54 56 55 58 78 57 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 57 60 61 63 58 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 246 444 411 413 488 280 294 599 382 625 264 380 133 102 354 369 307 294 204 410 318 593 504 503 329 432 228 459 483 396 374 177 610 516 273 304 631 439 314 562 337 399 315 316 512 353 373 325 668 280 276 125 221 201 601 114 615 434 417 321 317 359 99 628 535 324 308 207 508 549 316 399 265 218 518 332 243 426 172 508 299 209 229 226 366 331 404 310 438 409 637 541 497 209 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 605 3907 2278 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 64 96 111 90 55 56 93 63 75 94 78 71 58 74 72 66 80 58 74 68 120 50 63 102 67 100 52 82 93 66 74 64 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 110 130 139 192 175 198 186 124 146 177 158 103 115 87 136 58 143 158 175 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 59 80 137 137 69 80 80 66 70 86 59 100 70 87 148 60 64 153 87 98 97 68 99 60 59 90 150 108 87 71 93 97 96 108 58 120 66 63 77 106 124 133 132 116 117 57 114 98 84 114 98 77 75 102 63 61 102 102 72 102 64 141 126 62 64 100 77 135 109 96 57 89 71 88 92 136 65 79 79 128 90 78 82 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 60 70 103 70 121 60 72 76 70 71 93 86 65 89 84 107 106 65 71 59 94 69 67 77 85 65 74 60 73 79 69 86 268 67 82 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 76 52 54 71 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 92 131 54 68 63 87 85 107 110 114 50 125 59 55 57 80 72 62 59 79 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 167 101 58 54 67 59 66 68 83 84 60 98 155 62 141 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 73 121 151 64 72 161 118 93 98 64 105 137 164 90 160 99 83 96 55 78 182 68 66 62 69 113 51 142 58 86 58 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 134 248 268 229 109 255 382 259 178 260 206 280 130 281 207 98 260 133 311 64 58 256 273 109 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 73 104 86 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 777 540 326 539 483 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 297 290 212 102 302 466 147 139 309 221 256 162 112 153 169 156 131 222 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 64 298 107 59 62 56 61 124 135 63 95 163 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 78 78 82 114 75 70 95 85 76 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 55 66 70 54 70 56 66 64 71 67 55 60 56 62 52 53 63 52 65 57 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 974 295 1117 1194 93 92 279 222 490 256 171 128 290 478 110 123 251 90 392 60 212 216 535 193 80 71 228 386 70 66 72 65 337 114 204 70 280 254 177 66 148 477 798 645 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 236 60 446 362 96 147 164 149 125 649 356 78 419 187 593 78 186 222 211 265 382 76 260 177 92 413 306 100 145 231 77 216 485 356 429 228 79 222 210 103 579 416 74 110 144 208 224 220 136 115 95 236 355 345 75 83 227 117 153 232 105 173 156 313 162 94 54 212 132 225 171 349 299 95 91 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 621 490 1066 1266 776 556 435 645 795 689 463 631 307 320 1227 663 442 758 506 1193 540 714 859 612 438 809 603 622 835 704 682 481 787 675 687 767 756 654 570 961 444 613 715 920 956 852 1040 947 1015 571 795 437 601 782 875 409 669 796 561 539 844 849 406 855 641 728 1034 758 430 576 734 522 848 408 720 695 538 640 520 631 537 306 571 789 555 842 563 489 786 635 735 561 729 696 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 74 73 84 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 77 1416 738 434 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 62 66 82 86 82 103 53 63 101 58 150 108 73 222 63 65 69 69 65 70 61 70 61 125 91 73 52 93 71 77 101 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 65 64 88 115 72 70 59 60 60 149 65 97 77 67 121 95 62 90 61 73 75 58 98 77 60 66 69 60 69 64 75 57 81 96 107 76 107 50 81 133 66 63 77 58 62 69 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 85 59 82 54 67 79 62 58 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 198 185 216 316 2446 114 1215 180 146 142 256 170 127 165 91 71 119 163 186 115 187 132 59 110 55 103 68 64 182 82 403 128 113 171 71 135 355 92 185 1002 2197 65 72 97 168 218 190 1328 69 58 89 202 70 81 76 85 81 185 246 294 220 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 75 124 553 121 722 219 156 655 245 85 190 72 880 972 558 73 829 57 153 94 147 649 64 99 453 248 147 56 65 375 58 57 113 84 412 59 538 71 208 81 72 95 308 81 81 72 69 266 432 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 75 168 141 121 55 79 69 71 79 94 106 222 171 179 66 130 162 201 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 1557 2202 1625 2588 172 120 1926 442 933 111 72 889 412 2567 1333 565 2459 198 129 1027 1086 215 218 2107 1972 692 195 76 105 1694 216 590 149 936 302 222 1779 160 168 83 1614 2644 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 404 91 83 50 65 68 243 60 83 84 65 59 238 69 252 51 133 128 114 147 229 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 200 112 191 132 98 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 81 141 116 7044 9044 1997 4089 8890 680 239 884 319 654 513 181 220 74 209 238 5361 322 10537 11240 542 9625 272 212 243 393 341 345 297 543 562 4152 196 712 6838 4577 917 89 411 3257 112 83 69 93 165 406 6400 386 147 201 10023 965 1182 594 498 3899 207 69 499 899 201 635 110 2675 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 81 136 101 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 72 96 105 78 91 122 87 116 145 65 91 63 99 89 78 90 60 127 147 64 70 137 78 80 81 100 65 86 95 150 50 142 135 113 50 95 76 74 97 102 91 100 79 79 67 69 74 64 53 131 85 115 87 85 54 88 75 67 51 82 54 67 87 96 145 63 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 446 314 740 349 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 427 293 256 447 320 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 785 367 204 489 274 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 580 322 76 59 159 523 54 282 84 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 674 367 1142 656 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 66 77 87 63 77 113 56 71 90 126 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 90 102 69 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 24637 71 51 60 57 22511 37804 23359 72 75 88 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 151 155 136 51 111 140 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 1075 995 1992 2186 2592 1538 1230 2079 2015 1416 1166 2150 903 859 2326 1271 991 1518 990 2086 1152 1458 1694 1120 971 1605 1067 1165 2191 1279 2303 1415 1493 1852 1370 1547 1521 1400 1210 1929 1192 1167 1386 1848 2081 1926 1978 2456 2029 1042 1719 830 1278 1474 1895 1158 1328 1975 1235 1010 1585 1820 1055 1712 1292 2152 3365 1416 1263 1227 1426 1097 2071 1324 1630 1638 1628 1294 1055 1510 1228 848 1226 1561 1298 1635 1056 1322 1396 1362 1864 1559 2288 1360 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 545 234 1194 912 103 210 198 745 283 197 2237 1126 365 1682 377 749 167 1691 1736 1299 134 537 1260 1057 618 400 392 161 722 514 1624 655 1531 189 1560 1879 1232 1473 507 1394 824 2063 192 2032 705 556 695 715 412 1670 532 171 715 1726 518 234 584 1350 115 1586 186 789 1616 2265 62 131 727 259 1959 1307 650 233 1445 1748 403 1710 269 105 1220 827 161 158 100 186 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 1095 3746 1939 2188 117 2462 121 2299 2472 2315 2296 2582 1726 75 1694 909 1771 3538 3256 3244 2390 3324 820 1411 943 2306 802 2334 2297 1587 2258 3038 162 1412 3521 1153 1812 3306 1667 1625 2134 3516 165 2709 2370 2775 1334 2208 135 3492 2274 1387 2714 2230 123 3577 675 3804 1260 1421 145 2771 2536 126 1088 3096 3493 2915 2427 2174 68 3548 1126 2942 3680 4003 1514 3404 3316 494 4194 1321 1085 4003 2217 2210 2713 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 3535 945 2373 1926 3193 2659 1848 2632 1761 1988 2197 3245 1586 2954 2059 1639 3049 771 1589 2230 3303 3595 2319 3178 2040 1509 1735 3310 3848 2885 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 66 203 247 50 62 207 89 62 73 56 75 69 64 68 56 62 52 642 68 257 208 60 73 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 83 384 188 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 846 371 81 69 84 75 153 88 114 63 148 70 79 98 146 545 68 70 67 52 272 62 78 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 97 86 151 191 905 659 396 504 220 52 155 947 83 123 74 182 188 65 583 364 294 802 96 681 148 218 98 88 773 438 541 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 73 54 61 50 56 59 53 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 60 169 160 168 825 546 345 414 177 111 802 131 121 151 545 263 243 718 517 132 195 152 75 105 651 393 461 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 58 731 1240 542 66 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 588 1780 63 859 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 75 114 56 67 175 916 678 230 529 203 127 916 109 148 163 116 74 466 279 200 777 86 519 92 119 60 75 203 66 76 533 404 468 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 62 121 83 104 84 63 583 561 94 66 312 216 133 98 89 104 99 124 60 95 239 296 102 147 535 422 198 93 96 80 77 502 103 80 117 166 115 71 72 242 69 95 76 68 67 244 75 74 60 67 67 368 549 71 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 1660 1663 3316 3589 3401 2110 1728 2796 3387 2745 2054 3686 1196 1155 4321 2091 1376 2674 1527 3567 2013 2475 2834 1856 1477 2654 1690 2039 3482 2016 3380 2032 2306 2971 2311 2579 2445 2331 1970 3131 1766 1938 2503 3471 3624 2850 3248 4087 3659 1709 3287 1220 2515 2471 3169 1434 2321 3408 1959 1884 2396 3029 1506 2728 2069 2909 4058 2552 1840 1920 2346 2036 3572 2227 3006 2716 2009 2193 1601 2850 1890 1054 2097 2616 2200 2888 1697 2020 2246 2151 2984 2765 4132 2401 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 60 69 54 62 93 89 56 56 79 72 75 65 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 127 377 277 206 158 910 179 1236 1410 1002 877 250 402 183 130 262 451 830 181 111 202 132 111 99 2083 110 993 630 279 1404 1090 100 139 446 106 348 326 187 139 666 539 124 1084 276 215 1160 1197 683 97 946 867 360 98 575 110 351 131 168 536 160 562 431 421 854 683 263 132 1317 470 380 109 590 177 269 136 162 469 733 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 93 95 82 410 128 314 72 61 89 86 70 74 124 80 58 66 65 157 85 60 276 514 96 53 106 283 65 155 113 150 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 66 81 87 80 126 80 67 172 65 91 55 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 529 350 272 519 220 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 88 154 96 170 73 136 186 135 118 105 129 61 79 89 316 223 148 60 122 247 195 94 60 215 312 65 66 220 160 445 91 111 88 75 138 54 123 76 56 150 93 199 143 69 126 105 146 78 243 129 153 155 71 107 77 71 130 230 95 202 144 117 97 74 106 179 135 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 99 68 122 80 110 64 56 54 100 86 69 91 66 64 85 74 80 81 67 60 78 65 57 59 93 65 81 77 72 82 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 2238 3366 4449 4535 2632 1013 2564 1483 1601 1104 1441 1004 850 112 712 239 616 4052 1310 909 616 312 1680 875 488 2382 245 1872 864 537 1566 1029 233 591 4202 506 1327 324 473 684 1356 1298 279 793 1493 1004 433 1264 107 1594 998 634 982 1132 193 608 586 4539 337 889 985 3395 610 740 155 564 868 857 735 1362 1001 2753 887 383 1400 4495 655 690 901 844 2151 357 3368 710 1250 1124 1731 4537 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 218 175 145 291 136 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 98 83 75 86 82 151 76 73 100 68 80 93 84 66 82 56 71 98 58 69 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 354 267 643 1060 543 898 3953 3374 1120 488 331 408 85 280 555 3446 2630 1810 308 513 202 4617 86 1061 591 171 925 3294 2426 489 2109 142 184 324 1555 4005 2650 1048 434 117 4087 2989 496 2505 1446 908 2541 232 673 163 699 2042 469 1902 3231 511 834 960 3170 1892 3649 459 2451 2615 1069 2527 328 739 82 694 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 1644 1493 4638 4677 3606 2241 2083 2889 3702 2979 2226 4476 1119 1017 4383 2244 1174 2830 1561 4221 2471 3167 3664 2096 1363 3917 1972 2138 4856 2466 4191 2060 2767 3346 2747 2700 3038 2915 2332 3807 1986 2000 2824 3898 5244 3348 4314 4509 4331 2124 3482 1220 2343 2624 4273 1491 2971 3460 2123 2181 3206 3638 1476 3232 2503 2628 4502 3044 2000 1792 3076 2290 3678 2001 3559 3181 1994 2848 2123 3055 2064 1033 2314 3375 2411 3486 2017 1991 2922 2565 3026 2695 4836 2674 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 83 172 218 168 93 78 97 125 182 128 168 170 115 112 96 139 309 264 162 120 87 210 69 147 104 112 312 418 89 127 149 132 136 69 84 103 197 286 132 237 185 156 132 218 187 136 131 65 178 118 93 290 90 146 90 110 119 121 224 107 74 151 303 101 101 191 138 257 101 203 94 264 164 67 266 99 164 89 144 152 167 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 68 54 113 76 67 75 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 3589 4326 3963 3357 4626 3528 1147 3057 473 1923 2846 1904 1325 478 1525 4618 628 4644 3679 1093 4516 2543 1913 1778 1207 1539 2449 2152 3081 1686 4038 3493 987 4304 3079 1741 2167 1508 4360 1879 407 1097 981 1515 3037 1552 2269 3762 2683 2114 2421 1617 3873 1971 2216 794 1899 646 4773 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 493 877 557 439 2073 753 142 574 216 325 220 121 303 1122 86 1065 542 125 948 297 219 167 132 304 439 240 349 177 1853 690 91 707 433 211 244 176 1619 219 98 109 152 399 192 251 898 328 261 258 183 456 219 231 116 231 75 1137 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 76 309 92 106 61 57 85 249 115 219 63 117 75 184 281 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 57 54 133 112 69 94 79 59 77 60 60 77 97 59 63 74 80 58 60 77 55 74 67 81 109 90 53 63 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 418 312 140 481 234 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 54 189 86 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 491 387 56 545 246 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 1507 2908 4491 3690 539 4580 312 4565 5352 4873 4885 4386 2328 495 3419 841 3201 4199 4494 3206 1746 2974 2368 1350 1787 3885 995 3859 4889 1786 4072 3492 1291 2199 4251 1698 3591 3214 1678 2911 4380 3181 1805 1996 4824 4118 1507 4889 789 5219 4046 2939 4098 5044 1131 4882 1347 5167 1304 2254 376 755 2535 4410 1039 2439 3558 4629 3998 4880 4580 268 3176 1700 4804 3462 3544 2828 3597 2799 1242 4008 3124 1767 5033 4373 5173 4094 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 68 282 124 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 63 58 195 494 148 57 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 66 79 72 79 63 70 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 904 563 2920 2528 2695 878 1729 1428 2395 1323 1431 3163 926 852 2518 1309 688 1852 891 2529 1642 1708 2363 821 735 2754 1067 962 3232 1630 2998 1411 1527 2502 1374 1908 1566 2031 1207 2907 1561 978 2040 2391 3377 2147 2225 2621 2990 1437 1534 761 1171 1510 2885 1136 1465 1965 1567 1430 1930 2130 985 1566 1205 1355 2860 1721 1055 1212 1383 1340 2693 1164 2409 2069 1216 1844 1206 1818 1233 734 1628 1834 1246 2063 824 1569 1656 1661 1945 1448 3172 1742 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 75 63 77 67 68 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 323 173 168 669 229 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 463 147 2643 1032 2102 180 1546 387 1655 407 699 2559 734 549 1314 726 296 1206 453 996 1352 838 1636 219 228 2131 735 275 2611 944 2516 928 697 1714 371 882 763 1145 724 2215 1006 363 1553 907 2542 1262 878 1039 2031 1052 506 502 350 570 2178 538 503 1258 1128 1010 846 643 448 532 425 345 1715 715 249 441 499 476 1350 813 1934 1439 759 1298 774 755 678 595 1106 771 613 1621 194 1018 892 889 700 550 2357 1234 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 84 65 88 79 73 270 81 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 326 81 3596 500 3120 111 2075 185 1231 183 460 3184 738 422 637 488 206 1198 265 466 1255 393 1296 105 116 1668 653 145 2863 584 3496 884 346 1190 205 459 368 604 414 2054 773 195 1519 449 1526 685 427 405 1248 924 295 385 161 371 1807 310 231 941 729 782 391 277 261 278 207 158 1400 389 114 260 259 252 866 740 1685 1584 601 1067 626 398 405 544 804 464 347 2020 96 729 484 368 336 296 1516 1123 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 121 89 96 98 83 98 123 71 97 123 117 55 107 73 94 144 124 134 95 84 108 105 102 102 74 84 55 94 122 53 67 100 115 123 71 93 100 119 97 66 174 107 87 91 117 117 110 112 101 193 88 130 105 129 78 80 93 414 150 58 58 113 78 78 144 96 131 65 107 93 186 122 106 101 106 111 92 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 62 77 207 75 78 92 71 110 75 65 78 70 90 63 54 70 97 76 86 139 61 88 55 104 59 131 72 94 71 75 135 66 53 64 79 117 64 68 67 64 73 85 78 65 78 197 65 101 69 61 81 64 84 96 54 68 68 86 94 120 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 77 81 65 62 84 68 71 68 78 65 70 83 102 76 72 61 57 69 101 70 56 66 55 79 79 61 59 63 93 71 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 331 944 60 396 804 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 50 153 91 13133 14171 73 65 76 90 82 70 66 78 64 70 75 12389 16315 88 72 14070 109 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 88 70 102 71 52 87 122 121 68 110 60 72 88 60 62 80 68 83 140 64 86 97 115 117 102 64 53 83 73 120 118 65 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 55 57 72 54 75 52 72 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 80 61 69 59 65 75 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 106 66 108 76 90 70 76 55 76 76 61 54 66 73 73 162 51 90 56 52 76 79 72 83 77 57 97 59 64 85 74 63 76 55 62 72 61 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 784 245 1670 927 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 73 77 70 67 72 58 67 80 80 60 66 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 308 212 544 551 338 207 296 241 298 233 177 259 266 231 541 322 396 373 323 427 186 174 453 353 205 403 372 329 272 352 264 165 363 197 129 360 466 248 370 437 177 307 373 379 243 495 437 263 528 284 207 316 118 263 553 239 307 265 315 143 462 238 226 446 400 217 290 344 241 409 290 167 240 188 269 317 237 397 352 237 176 253 178 336 273 395 353 171 402 376 276 182 240 231 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 59 117 85 78 81 1709 84 2302 2409 3111 836 58 69 88 51 66 66 116 2801 59 59 87 87 3321 53 2734 2153 2148 3288 162 99 77 267 3041 87 63 1034 104 1849 1950 322 77 65 212 1155 2295 60 84 97 65 77 91 1379 2953 142 447 325 525 62 57 2996 75 69 2977 75 200 79 76 82 73 165 468 628 249 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 116 76 78 76 127 114 96 62 73 110 69 90 76 82 99 132 110 51 61 57 52 83 151 166 74 119 92 66 95 115 133 92 83 78 60 147 97 58 146 141 109 124 133 85 64 127 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 77 66 81 104 97 82 57 66 115 118 83 113 117 80 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 1870 1834 2584 3450 2079 2434 1860 1750 2417 1821 2011 2585 1778 1470 3591 1359 1790 1973 1862 3465 1526 2354 2527 1723 1560 2001 2082 1874 2726 1889 2713 1989 1998 2387 2781 2521 2547 1617 1680 2629 1478 1561 1709 2219 2889 3223 3099 2954 2590 1688 3156 1673 2327 2787 2623 1576 2008 2470 1564 1727 2590 2268 2300 2428 2087 2019 3243 2734 2077 1853 2475 2045 2983 1666 1874 2971 1925 1665 1704 1961 1824 1559 2117 2796 1696 2742 1727 1894 1866 1672 2965 2205 2330 2081 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 79 609 98 229 195 145 160 144 56 63 230 273 132 66 163 210 204 177 58 109 155 139 169 161 432 108 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 53 65 67 62 83 50 79 74 63 94 119 54 73 65 70 62 57 75 69 63 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 86 124 207 108 117 128 71 94 147 206 204 170 115 62 68 175 127 97 59 116 60 95 132 86 61 67 79 97 77 84 125 56 65 76 126 105 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 62 77 72 247 91 142 75 71 66 57 73 64 65 79 56 83 80 69 85 68 67 64 73 80 52 93 57 65 67 73 97 69 77 59 88 74 58 94 85 154 259 54 70 58 80 222 66 59 51 64 79 65 71 64 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 124 67 201 253 116 71 130 244 86 194 117 67 69 83 170 124 173 62 212 307 130 244 63 58 147 142 158 69 79 66 103 281 94 65 102 98 85 89 156 80 117 68 208 74 111 226 62 67 102 61 67 115 69 98 104 98 143 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 89 251 98 59 51 55 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 458 330 410 392 258 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 180 321 564 61 184 76 94 220 120 58 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 113 587 943 1114 602 442 1168 1478 995 578 979 809 68 176 1241 482 1188 831 171 109 434 993 67 526 1224 260 203 215 1025 1039 91 76 336 236 130 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 258 169 367 276 318 66 203 173 135 70 57 192 213 160 223 222 74 124 97 134 83 187 175 182 248 100 148 68 123 152 215 105 63 159 57 102 75 131 113 121 208 277 98 110 152 64 168 223 100 208 51 145 69 121 340 382 157 116 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 13015 25361 20213 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 396 258 306 304 442 114 117 82 108 137 78 76 74 125 266 54 142 277 200 96 110 103 86 73 138 92 75 187 297 188 138 94 67 79 99 105 64 109 84 90 74 118 75 143 110 73 208 96 82 97 511 109 117 205 140 256 117 146 305 105 120 62 107 473 578 109 159 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 92 63 100 83 65 92 86 81 58 81 74 91 96 94 59 55 58 59 69 108 72 61 76 66 57 64 131 66 116 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 57 56 58 54 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 106 112 94 108 140 165 137 114 174 105 100 149 112 129 124 74 79 57 91 132 115 153 116 68 109 119 80 92 151 102 203 129 93 137 135 84 63 147 87 77 71 106 84 135 226 63 150 154 133 113 122 70 137 82 130 92 92 151 97 130 112 157 108 94 97 122 81 151 89 93 152 139 112 101 146 96 59 101 134 139 143 104 106 84 94 149 115 108 121 122 176 111 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 72 83 51 60 71 62 53 67 61 82 84 87 60 79 57 70 71 50 61 65 66 54 76 61 63 64 51 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 85 880 126 73 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 55 79 63 74 57 71 65 60 62 54 58 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 138 170 145 147 340 222 174 242 263 180 170 223 182 155 129 67 63 85 151 95 170 244 102 113 153 122 113 105 266 263 300 242 121 228 253 84 58 219 99 120 189 100 139 189 308 98 137 227 96 104 219 89 223 180 161 179 131 208 68 215 107 164 104 94 73 228 254 77 191 97 61 241 188 182 152 190 165 98 59 209 155 77 211 130 137 98 105 202 167 104 181 182 206 202 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 662 208 867 819 71 76 167 137 331 182 104 78 205 297 68 81 147 62 211 141 138 349 126 72 144 244 61 72 217 77 141 171 166 135 78 95 298 501 440 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 143 299 224 77 98 116 80 100 385 178 267 110 382 148 137 133 189 219 183 108 274 171 170 135 134 295 223 266 146 150 121 68 376 251 80 80 71 149 126 117 94 80 83 155 222 210 59 176 84 102 139 65 103 107 198 93 56 135 88 140 127 232 174 58 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 2635 2221 4975 5996 3322 2942 1929 2808 3876 3166 2208 3329 1291 1347 5800 2970 2047 3370 2255 5527 2422 3078 4203 2654 1990 3489 2698 2867 4058 2957 3630 2274 3592 3452 3182 3649 3453 2896 2674 4416 2018 2802 3067 4379 4122 4350 4841 4627 4549 2583 3955 1944 2996 3551 4024 1800 2947 3545 2440 2325 3816 3943 1803 3983 3053 3300 4781 3903 2297 2492 3363 2588 3894 2022 3132 3525 2310 2934 2370 2962 2277 1286 2564 3644 2682 3937 2528 2273 3480 2874 3479 2779 3725 3039 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 860 776 198 287 284 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 90 106 136 105 2110 156 1225 200 188 141 118 124 94 94 96 75 100 90 164 71 92 108 253 98 154 150 103 261 94 145 70 90 145 82 123 138 89 80 88 87 139 248 200 176 115 125 130 116 74 149 65 52 107 88 818 1297 133 187 69 97 76 100 106 98 577 147 112 204 71 79 85 119 113 64 100 91 120 150 61 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 134 112 152 221 179 66 161 198 83 135 58 130 91 211 114 64 93 315 291 166 67 269 110 169 95 173 77 121 140 117 104 171 139 207 189 156 95 152 71 106 108 60 60 86 63 178 93 104 208 67 121 152 112 149 124 148 52 241 70 73 120 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 941 400 388 550 385 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 277 213 274 188 21412 194 10924 414 177 201 130 66 75 159 158 104 53 74 93 97 72 104 169 205 70 391 415 120 204 77 104 60 278 92 97 238 70 172 172 451 254 77 166 195 263 162 8876 19665 174 138 63 209 235 173 212 11886 175 124 141 230 127 175 247 60 116 70 173 110 156 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 59 362 514 263 360 649 282 666 798 440 495 459 72 67 429 676 533 293 92 417 382 62 336 416 83 190 144 190 528 345 113 289 374 139 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 60 83 62 82 72 56 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 377 419 137 106 509 152 129 591 500 353 59 586 93 91 408 289 150 88 247 277 349 162 204 175 266 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 177 317 103 81 144 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 160 223 135 270 230 114 125 66 59 193 248 315 67 238 93 64 95 112 115 59 281 494 91 155 186 233 73 179 121 106 290 67 125 183 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 539 988 784 1260 66 946 193 249 290 126 1424 755 104 987 129 394 538 67 123 1010 518 353 150 616 62 137 199 99 153 917 52 490 1128 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 312 818 134 728 164 536 1651 1253 359 65 684 442 170 357 705 167 875 693 1012 794 678 156 1162 541 916 1094 394 291 896 797 507 688 462 884 159 364 955 275 540 190 338 122 306 219 721 1089 102 697 199 429 514 1401 1145 959 473 1118 297 689 110 705 246 195 406 81 908 447 286 90 709 198 938 377 834 944 1041 390 417 142 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 61 74 136 51 78 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 3247 4747 2158 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 1924 2643 556 1145 2667 165 262 87 184 143 60 73 1350 80 2719 2926 148 2847 63 59 64 83 63 137 166 1150 178 1742 1176 231 102 782 86 1873 204 2732 271 283 144 140 1113 68 138 216 180 696 940 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 244 196 134 62 56 361 309 246 634 188 84 157 83 99 339 150 107 75 151 93 144 365 176 113 71 371 206 145 279 168 179 98 190 112 190 263 173 275 99 521 213 398 150 206 247 232 145 470 125 111 405 62 87 114 106 216 186 91 290 378 216 260 76 148 204 549 310 117 192 309 101 76 187 138 275 355 565 359 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 60 90 71 80 66 59 88 67 72 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 85 64 61 56 82 71 85 61 146 66 95 59 75 80 71 110 171 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 117 115 111 4077 71 1816 312 348 306 679 123 96 118 87 97 232 121 147 105 172 153 83 87 494 67 190 82 57 345 222 157 209 134 165 95 200 78 188 237 154 268 153 530 155 493 111 261 201 148 125 539 179 110 309 80 1174 3075 101 96 236 153 105 342 413 194 180 1472 219 134 760 179 164 155 194 90 72 192 116 64 257 324 599 274 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 7231 99 4645 234 140 160 160 250 172 74 139 171 165 174 101 156 88 121 149 65 181 191 51 112 85 67 167 4017 7779 158 57 97 5302 69 135 86 128 151 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 77 235 128 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 112 367 307 289 104 145 712 760 594 1439 411 217 300 213 236 655 301 350 228 389 195 143 287 911 117 354 199 156 734 447 333 627 355 492 255 428 252 485 582 399 637 339 1083 423 94 976 374 549 514 520 310 1055 434 260 114 783 168 203 136 261 200 582 453 204 688 810 498 491 447 404 1502 556 328 444 515 250 207 404 315 179 613 668 1240 714 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 85 430 241 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 87 68 56 68 73 141 82 65 56 102 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 157 114 310 64 201 139 179 409 367 249 80 65 62 133 139 67 69 70 69 166 144 74 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 63 80 68 56 65 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 6238 9202 4309 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 78 82 96 202 229 146 346 127 50 72 80 150 98 72 111 245 93 200 127 116 122 69 115 94 152 83 91 159 117 157 70 259 120 236 124 155 129 131 88 257 93 238 73 338 140 78 211 254 111 118 73 121 314 162 100 88 86 79 151 86 231 161 359 181 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 52 76 55 62 89 62 74 57 65 89 69 79 78 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 106 3776 61 2577 96 55 87 62 61 59 57 68 58 60 53 64 59 55 84 59 2356 3785 71 57 2377 63 86 77 66 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 2149 2014 3971 4578 4966 2965 2415 4126 4009 2788 2343 4130 1721 1651 4823 2561 2004 3005 2070 4326 2294 2872 3433 2249 1985 3188 2255 2341 4315 2572 4120 2655 3002 3555 2800 3306 3056 2736 2437 3725 2365 2380 2719 3763 4122 3844 4025 4811 4069 2091 3559 1791 2538 2893 3752 2192 2695 3753 2438 1993 3311 3548 2087 3448 2664 4259 6767 2814 2435 2479 2937 2218 3985 2523 3265 3303 3249 2545 2212 3082 2473 1645 2487 3191 2608 3289 2137 2552 2806 2639 3645 3035 4502 2773 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 486 187 1106 802 127 210 117 255 689 267 204 2076 1019 298 1580 294 659 146 1542 1616 1231 107 462 1143 1023 621 327 393 158 602 534 1524 544 1395 167 1421 1726 1153 1354 450 1262 719 1936 173 1862 642 504 570 611 366 1546 471 130 619 1597 438 224 446 1216 119 1440 158 708 1512 2198 123 623 245 1842 1263 645 183 1343 1635 364 1610 210 1108 768 110 139 122 133 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 621 2347 1077 1170 151 1732 135 1262 1559 1548 1190 1426 951 975 516 995 2083 1680 1787 1368 1808 480 785 584 1227 462 1228 1329 900 1185 1658 108 809 2201 663 969 1798 938 909 1204 2053 139 1502 1342 1484 769 1266 77 2200 1981 791 1303 1251 80 2027 378 1850 701 792 113 126 1548 1800 76 655 1760 1923 1551 1397 1194 62 1928 625 1638 2098 2118 871 1915 1776 314 2415 744 633 2323 1599 1197 1568 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 2330 1317 1051 1148 1908 964 1048 795 1254 1024 2068 680 1845 1256 2183 1613 1010 1568 1310 973 921 1982 1639 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 119 67 57 58 63 126 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 459 158 733 407 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 91 70 112 66 1787 79 609 187 179 197 144 177 79 110 61 122 134 135 87 62 74 66 435 105 71 267 316 51 69 137 54 69 75 158 195 81 135 163 117 66 163 80 277 71 66 124 165 88 120 127 179 1131 171 98 127 197 161 122 107 542 136 88 120 72 81 82 78 186 117 84 114 218 320 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 83 605 196 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 114 132 417 179 658 181 856 1233 6225 4316 2437 3227 185 77 1382 127 209 198 61 252 69 854 6396 88 418 209 143 1052 192 160 197 120 135 295 1067 1145 435 145 3894 2182 174 1813 101 5551 301 143 451 4362 167 145 125 274 715 640 116 99 218 108 132 1320 513 298 297 137 5041 107 184 237 101 106 292 162 113 2948 3486 236 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 104 277 75 932 123 754 841 4469 2904 1862 2224 107 902 58 140 131 181 591 4244 288 165 79 707 110 74 114 68 65 156 651 778 250 69 75 2806 1420 108 1295 53 3604 201 72 263 2900 122 112 77 157 597 1024 87 72 128 82 914 424 179 496 90 3548 75 107 181 59 171 88 75 1980 2395 132 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 435 406 352 496 67 244 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 63 72 173 94 922 558 477 2519 1871 590 1533 66 592 103 61 72 65 300 2461 154 394 107 81 85 406 324 223 63 59 1385 775 627 101 2183 83 232 1482 100 89 187 719 937 117 86 159 554 150 150 407 1494 124 130 129 79 121 1202 1291 100 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 61 109 235 236 157 77 70 78 68 59 103 68 132 226 142 63 182 88 59 101 85 99 273 131 196 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 77 62 54 73 72 62 56 65 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 93 142 125 195 116 550 135 68 213 146 83 63 62 97 350 145 207 136 90 100 98 177 66 99 75 673 68 100 119 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 2536 2656 5702 6226 5660 3815 2699 4422 5464 4261 3562 6002 1909 1840 6977 3520 2267 4355 2443 6044 3244 4182 4745 2964 2458 4275 2997 3422 5824 3241 5565 3398 3820 4976 3935 4284 4064 3855 3153 5203 3081 3134 4169 5798 5914 4948 5823 6920 6216 2678 5557 2094 4038 4288 5298 2411 3999 5603 3190 2954 4220 5028 2440 4454 3505 5049 7068 4331 3071 3243 3869 3310 6064 3585 4845 4589 3585 3710 2754 4641 3246 1683 3480 4428 3684 4598 2716 3254 3793 3479 4990 4539 6553 4049 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 247 68 68 80 214 79 83 101 56 101 55 209 104 106 139 97 65 105 61 113 139 58 83 114 110 109 84 107 74 142 118 63 199 83 138 92 144 70 66 66 132 163 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 729 991 284 393 427 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 536 60 110 158 54 60 146 329 58 323 63 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 182 67 142 180 127 666 169 99 67 98 138 68 68 108 155 211 87 140 100 125 114 76 270 77 163 173 105 175 172 155 95 81 237 82 114 86 58 72 202 156 111 97 89 555 94 103 105 139 66 193 175 108 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 72 84 69 56 77 65 309 80 144 83 61 98 75 64 279 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 337 239 1071 410 97 449 427 410 823 552 375 140 242 93 440 430 280 482 316 179 382 125 350 782 125 237 136 160 524 419 329 608 514 221 261 182 301 584 464 262 454 512 381 483 179 501 120 566 585 498 437 538 226 246 152 344 75 135 694 94 192 302 186 386 341 404 340 893 370 649 267 113 453 654 401 145 209 332 70 207 528 609 333 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 57 189 116 113 138 359 151 738 805 513 470 95 222 84 64 106 237 518 119 79 101 57 89 1088 574 500 152 773 514 218 78 183 87 67 308 315 555 125 103 619 601 364 65 476 416 317 289 85 188 107 84 469 348 218 233 428 326 104 61 730 241 332 296 85 133 81 226 361 566 342 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 66 160 95 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 69 64 483 77 150 93 96 392 139 116 54 78 100 150 97 51 83 68 204 62 74 152 145 136 181 128 223 100 246 175 88 114 167 189 275 137 118 198 64 70 101 312 83 69 149 121 146 127 388 125 248 86 191 221 99 77 76 139 173 112 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 71 100 137 79 69 75 95 62 74 66 58 75 60 78 89 71 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 52 150 127 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 194 85 137 59 68 93 143 69 99 86 111 68 101 134 74 66 149 79 126 103 68 60 191 82 134 99 121 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 208 167 127 224 85 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 71 96 228 100 74 78 84 66 80 170 137 71 65 145 98 121 154 100 100 201 64 58 71 70 88 108 67 217 156 71 135 72 92 79 111 60 59 122 106 83 106 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 90 74 273 69 152 85 128 249 85 83 76 105 108 88 72 62 77 179 81 63 64 134 132 68 285 111 65 64 64 155 116 117 121 118 84 71 188 189 206 117 104 118 97 84 168 76 56 99 110 90 116 257 98 171 76 149 160 72 68 118 132 124 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 85 89 53 115 92 57 63 128 97 73 71 58 66 97 104 66 106 69 66 115 92 145 94 70 122 74 83 137 98 82 67 61 150 122 100 78 72 57 52 75 106 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 2168 3262 4702 4660 1739 615 1561 877 977 670 882 631 487 67 466 163 392 3794 786 600 378 198 1550 573 276 1468 166 1176 548 357 899 683 159 394 4441 309 872 184 292 453 853 734 189 490 920 536 278 787 73 916 668 418 583 753 127 417 378 4710 216 551 604 1996 418 494 75 353 521 522 465 804 622 1598 494 284 830 4727 392 383 571 502 2164 247 3394 424 763 672 1051 4470 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 339 183 95 79 82 54 55 113 76 50 65 73 70 78 78 62 153 352 60 144 69 55 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 54 87 69 125 98 102 104 95 162 71 84 103 79 62 112 71 67 123 87 93 131 61 136 65 67 103 68 77 78 115 92 56 58 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 481 383 943 1501 721 1271 5718 4738 1558 659 457 529 119 362 752 5232 3756 2571 452 624 298 6981 115 1484 761 209 1304 4572 3380 675 3000 199 257 418 2070 5870 3603 1415 607 140 5966 4368 679 3646 1982 1238 3653 320 949 209 921 2842 649 2671 4638 714 1176 1391 4728 2676 5404 636 3474 3659 1423 3848 451 1041 88 981 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 100 607 1288 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 1734 1658 4906 5106 3939 2544 2335 3139 4120 3308 2397 5037 1102 1156 5306 2480 1296 3087 1743 4756 2682 3416 4151 2351 1557 4265 2190 2512 5195 2791 4662 2273 2946 3670 3106 3003 3267 3216 2509 4403 2043 2267 3145 4427 5760 3688 5087 5063 4753 2197 3875 1291 2575 2934 4665 1639 3296 3924 2298 2269 3716 4279 1630 3559 2778 2882 5140 3420 2172 1973 3331 2501 3844 2343 3904 3629 2221 3095 2430 3419 2365 1188 2766 3635 2719 3863 2351 2234 3208 2878 3424 3069 5253 2965 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 88 130 67 53 105 119 134 111 74 81 80 189 155 89 70 180 111 78 103 198 77 87 83 78 67 119 176 64 113 120 75 62 133 265 68 75 119 87 150 97 59 113 77 77 152 58 95 78 119 80 116 167 81 150 84 53 81 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 95 3878 84 5081 4330 3574 5221 3964 1206 3278 486 2081 3059 2034 1374 506 1602 5061 687 4559 4070 1157 5136 2795 2132 1851 1208 1669 2625 2359 3332 1824 4963 3749 1042 4813 3290 1976 2321 1641 5243 2002 435 1171 1046 83 79 1623 3287 1678 2452 4223 2854 2250 2504 1736 4209 2086 2377 864 2043 634 4910 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 419 716 411 336 1625 608 108 460 67 163 242 160 75 56 238 911 70 800 417 86 730 216 181 166 118 230 345 201 290 175 1478 551 85 549 369 163 204 140 1287 167 94 132 335 166 222 725 271 214 219 149 434 158 207 71 208 54 933 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 360 270 76 70 512 192 193 67 88 86 107 63 62 81 116 70 443 203 375 221 381 215 173 310 548 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 63 52 59 100 98 79 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 165 138 141 198 97 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 251 192 152 295 118 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 62 130 72 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 50 195 168 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 307 328 58 61 56 85 69 79 75 66 74 169 376 134 184 65 96 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 80 57 83 78 96 58 69 81 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 69 77 59 77 80 68 88 64 76 98 113 67 83 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 591 1116 1653 1433 221 1901 157 1803 2119 2096 1983 1649 947 196 1301 356 1295 1637 1933 1217 672 1199 924 525 699 1542 410 1371 1978 687 1749 1818 462 876 1710 681 1400 1138 664 1068 1697 1145 726 771 1970 1605 614 1730 314 2017 1663 1161 1658 2033 445 1870 575 1971 553 851 144 282 881 1606 442 953 1544 1996 1526 1733 1879 98 1220 611 2119 1293 1286 1060 1327 1054 426 1646 1190 712 1978 1739 2102 1605 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 1722 1995 1136 994 1622 1646 539 1262 885 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 72 94 100 72 87 62 102 69 74 78 86 91 107 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 91 388 176 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 648 363 2118 1822 1825 622 1294 1054 1737 952 1000 2230 670 586 1893 909 492 1304 604 1846 1145 1273 1741 559 509 1958 749 699 2270 1124 2089 995 1040 1770 1037 1373 1124 1405 860 2051 1086 733 1397 1800 2443 1600 1663 1876 2038 1016 1118 542 818 1087 1950 799 1051 1529 1095 992 1399 1535 698 1187 831 995 1997 1285 712 845 1068 921 1940 864 1726 1473 891 1337 833 1333 878 494 1167 1290 891 1435 538 1149 1225 1177 1388 1002 2195 1269 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 55 85 76 77 92 131 113 129 76 60 121 56 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 348 208 190 745 248 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 95 55 101 75 111 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 63 167 94 92 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 275 76 1559 602 1291 92 906 214 931 250 382 1533 464 335 808 423 157 746 282 568 773 490 957 142 143 1300 454 184 1529 552 1452 588 400 1024 226 510 449 673 459 1319 598 208 928 579 1488 784 568 574 1209 664 299 295 209 389 1295 335 289 823 650 600 487 407 279 338 270 204 1013 427 157 247 309 299 834 528 1123 915 420 804 487 464 397 340 657 471 368 992 119 585 532 470 392 353 1406 755 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 185 53 1873 290 1673 1086 83 710 87 239 1633 368 228 335 273 120 650 162 263 650 214 722 854 335 111 1447 285 1756 484 176 609 100 262 206 308 230 1024 395 64 829 253 782 411 275 217 633 494 155 228 79 154 947 175 105 517 362 409 246 163 139 162 121 769 205 58 122 155 140 434 403 890 784 301 607 348 197 203 277 411 258 169 1115 390 258 168 163 182 828 628 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 65 60 52 67 123 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 59 101 96 68 69 70 59 77 66 61 77 90 66 70 74 75 106 72 72 64 75 76 75 66 80 60 63 76 53 63 81 88 77 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 66 69 61 74 64 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 63 68 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 87 105 91 58 82 61 82 163 75 63 81 73 93 66 97 83 79 64 63 109 53 94 94 83 95 105 99 87 60 96 63 63 78 79 83 65 61 55 89 60 84 65 62 75 65 73 99 89 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 169 189 287 289 253 212 203 227 252 222 174 256 179 251 291 184 241 219 204 314 181 225 241 227 143 273 171 176 261 199 294 133 230 202 188 242 239 202 190 287 185 199 205 266 288 288 255 268 281 214 238 170 176 173 267 152 221 261 191 211 251 224 168 254 203 215 207 179 209 174 208 190 223 155 231 267 153 235 143 205 193 182 170 154 162 277 176 174 210 210 302 244 267 217 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 343 355 462 496 398 328 353 341 431 377 296 408 191 210 510 312 295 372 228 456 302 447 450 356 302 474 239 319 501 382 395 182 440 398 255 355 420 352 291 470 338 299 337 386 518 303 481 438 509 303 295 197 247 202 502 188 403 459 359 289 379 385 157 479 358 361 259 245 302 318 271 340 351 247 422 384 196 343 181 338 292 179 246 241 306 429 338 284 358 354 537 439 500 259 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 76 244 64 54 62 67 134 252 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 86 83 150 121 78 117 103 112 76 89 93 103 55 96 159 95 136 119 102 180 62 58 150 105 65 129 88 93 172 157 131 95 168 120 128 105 234 120 62 76 104 107 162 228 132 175 92 107 59 73 128 87 99 71 79 159 146 63 180 81 104 64 97 84 93 82 144 108 108 123 75 95 92 107 74 109 158 155 83 97 120 112 108 140 104 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 3922 4793 4551 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 84 80 99 59 75 212 88 174 80 68 56 94 62 140 99 111 69 358 132 91 129 76 104 112 109 246 56 56 112 117 119 183 181 248 74 112 130 118 54 65 136 133 127 122 75 71 146 113 136 148 96 67 121 93 135 211 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 69 86 63 55 58 76 62 86 84 91 96 87 103 66 87 84 61 75 70 73 63 76 68 99 69 65 95 106 83 134 59 51 62 51 54 59 61 74 61 95 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 62 60 63 62 64 78 71 73 54 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 62 77 75 59 105 86 52 88 67 98 69 70 64 69 66 55 58 74 150 82 101 74 84 67 74 54 65 60 61 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 461 636 634 808 229 725 898 742 580 600 853 52 63 777 322 544 509 87 343 554 362 811 138 100 135 829 758 63 117 170 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 54 176 144 125 72 123 163 164 153 55 75 115 137 118 145 114 102 156 178 153 117 86 96 81 75 89 115 73 249 247 73 138 165 136 108 113 170 212 59 127 80 113 107 197 148 91 202 181 125 83 207 208 113 78 74 172 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 1044 587 1286 563 1068 1452 520 352 759 952 769 582 2131 1170 969 1269 822 1904 810 1960 856 592 1170 1271 767 751 616 1243 686 401 1144 1769 891 635 1217 668 825 841 1618 1787 1592 833 1135 1273 1175 1780 860 856 799 418 1492 1242 523 908 797 974 1958 546 880 1544 448 1404 1251 658 1032 958 906 1289 797 1010 786 763 1828 1074 1881 515 1148 781 523 653 999 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 2539 2520 3139 4518 2860 3428 2392 2283 3375 1552 2724 3147 1117 1351 4564 2407 2305 2195 2318 4018 2101 2963 2570 2260 2160 2374 2677 2412 3227 2660 3731 2639 2521 3430 4010 3602 1918 2102 2051 2914 1915 1227 2267 4005 4271 3977 3440 3270 4122 2230 4454 2158 3371 4149 3467 979 1731 2756 2206 2413 3496 3364 1669 3576 1483 2907 3577 3692 2894 2504 3408 2957 2514 2193 2914 3302 2600 2297 2276 2684 2328 1316 2908 3878 2124 2889 2222 2189 2558 1567 3815 2757 3547 2665 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 369 158 90 92 73 176 149 170 110 113 111 129 50 100 85 83 109 273 66 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 86 74 66 65 77 75 63 53 61 63 56 56 64 103 62 73 56 61 68 60 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 67 63 57 67 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 87 152 212 128 125 122 69 134 74 75 139 177 195 179 233 174 155 107 83 126 80 123 158 108 73 75 94 108 89 73 163 79 74 73 154 123 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 75 93 149 133 393 74 116 225 106 100 67 104 77 97 115 82 90 115 85 145 63 105 123 84 125 100 86 126 100 117 85 99 78 75 98 113 76 112 150 105 95 138 127 155 114 82 138 91 93 77 96 74 80 109 95 93 133 83 174 136 283 428 93 81 69 97 98 111 67 66 123 325 114 79 92 80 71 100 67 117 93 62 95 113 91 103 100 61 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 66 94 137 97 64 56 85 57 69 101 169 78 125 91 64 68 124 64 80 66 82 113 64 90 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 1074 1143 647 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 139 248 418 54 121 77 159 82 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 73 471 708 868 435 331 697 1003 565 450 743 661 77 121 944 391 860 614 95 71 344 703 409 75 936 97 197 145 177 647 502 77 181 55 248 188 100 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 69 109 143 507 420 66 57 61 80 59 73 371 479 249 75 72 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 2086 3883 3226 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 990 683 970 859 130 122 185 114 324 179 120 278 326 231 177 149 307 704 184 393 697 122 556 225 227 204 196 79 59 266 344 265 176 469 866 500 372 95 195 213 141 232 259 334 112 333 212 216 131 251 134 371 142 108 347 233 173 606 244 245 252 181 305 100 302 467 344 62 95 93 176 585 319 379 720 242 383 164 294 1312 69 1545 306 77 87 112 471 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 59 150 68 69 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 84 74 58 60 57 78 72 70 74 69 68 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 78 62 54 68 65 79 71 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 74 148 91 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 61 60 87 66 95 102 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 647 419 613 582 351 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 66 86 98 63 92 96 62 64 61 65 61 66 74 62 72 72 59 113 78 91 79 67 94 59 83 60 59 55 68 79 72 59 76 55 77 55 61 72 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 80 895 123 70 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 1048 789 483 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 71 103 63 80 163 106 90 123 114 69 73 116 69 172 59 62 89 107 85 57 122 125 113 66 90 111 100 67 87 57 85 91 132 61 90 78 64 120 109 99 86 76 101 97 81 59 94 110 71 104 109 108 74 74 70 75 70 91 91 83 74 80 90 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 2310 757 2812 2781 54 214 251 690 535 81 147 67 107 1196 607 391 316 706 86 1174 275 167 307 597 68 230 873 205 84 66 188 511 58 501 55 109 79 1282 498 72 229 146 502 68 893 82 147 222 148 213 738 112 237 492 198 670 608 440 261 76 341 1107 1842 72 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 909 190 1929 1451 321 614 187 631 551 219 448 2544 1272 321 1811 780 2355 207 233 934 919 788 1002 1481 385 1016 686 344 1691 1053 360 609 896 295 768 2010 1440 1726 931 248 777 796 412 2358 1696 323 459 596 895 877 681 535 511 320 825 203 1385 1450 247 332 965 489 581 975 465 112 650 611 211 1304 690 453 150 224 874 512 899 623 66 1393 1184 84 376 267 211 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 3344 2711 6268 7719 4210 3669 2361 3555 4799 3904 2699 4064 1613 1679 7363 3683 2514 4184 2848 7115 2980 3793 5094 3222 2430 4462 3250 3527 5260 3715 4490 2655 4486 4294 3897 4595 4264 3636 3242 5429 2537 3545 3916 5589 5325 5417 6322 5801 5929 3101 4973 2389 3715 4397 5074 2239 3628 4473 3185 2849 4958 4824 2105 4834 3754 4185 6010 4973 2751 3008 4223 3105 5099 2539 3916 4435 3003 3730 2999 3693 2887 1615 3251 4617 3222 4999 3081 2884 4367 3657 4220 3439 4637 3840 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 894 823 168 257 251 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 81 109 65 1258 92 941 154 155 130 78 84 73 68 80 68 81 107 152 81 122 130 81 173 106 66 103 72 97 93 86 62 84 85 78 140 128 100 74 65 58 61 57 516 654 94 142 87 77 67 380 99 143 71 115 63 81 81 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 69 154 146 169 211 207 82 160 258 113 183 156 85 162 77 203 125 181 73 113 325 70 250 178 88 258 125 182 166 77 108 179 110 83 141 155 142 202 152 157 228 192 208 145 97 184 79 124 214 125 76 100 146 170 104 205 143 124 243 75 106 120 157 143 182 105 157 94 201 86 97 112 147 64 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 81 69 155 64 94 87 204 112 50 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 287 192 65 151 78 67 57 67 68 77 66 73 55 90 120 64 53 134 154 216 73 142 70 60 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 79 114 78 161 105 157 249 134 160 115 97 54 98 57 125 71 252 130 105 82 93 137 191 116 111 100 134 248 190 104 156 88 163 106 81 127 105 119 211 112 142 176 134 103 157 61 90 82 148 155 158 90 122 130 91 190 133 68 215 124 100 184 66 178 90 166 256 92 117 73 127 67 142 88 102 80 195 181 64 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 98 62 76 54 121 70 72 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 73 88 233 62 117 185 91 80 103 129 58 69 120 121 73 119 119 206 146 82 157 135 68 65 193 113 63 99 89 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 642 621 780 1189 4852 413 2288 584 486 470 856 608 192 463 95 164 570 317 267 208 362 184 217 667 92 605 460 106 602 430 230 386 221 311 256 189 677 339 143 1343 462 178 433 571 274 223 501 1134 283 118 650 99 258 2130 4037 243 271 54 300 325 88 682 693 655 2617 189 200 382 745 261 261 291 266 320 110 715 176 918 1036 712 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 53 586 2560 99 196 566 58 217 133 316 246 102 60 296 160 199 353 108 465 110 597 109 154 73 127 90 223 84 5034 176 159 145 2546 210 56 83 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 93 112 81 75 169 51 63 166 154 99 131 102 117 143 140 83 83 105 55 71 118 132 78 73 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 54 67 123 525 101 657 182 82 775 237 76 187 926 646 560 103 658 137 58 87 91 74 643 75 427 262 145 401 60 123 142 385 477 75 237 62 252 101 62 280 360 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 65 769 895 81 197 2969 3827 112 273 2766 210 438 256 67 1460 140 256 1239 718 358 950 357 69 273 1733 1970 129 461 3983 2983 358 191 372 148 76 91 3090 354 356 70 545 407 55 463 2451 85 100 75 225 399 269 2672 3572 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 51 50 67 76 76 72 95 83 74 64 80 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 350 125 296 22938 30895 23491 37157 2251 1717 28351 6409 13522 1590 290 762 12830 5886 36232 18991 8017 35706 2883 71 892 1601 15061 16295 3198 3139 32431 28330 9636 2603 1102 1358 24800 3059 353 9012 2125 13582 4551 3639 25158 655 2456 79 613 2531 349 564 1620 24000 38135 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 63 601 381 129 63 103 122 89 59 100 90 291 91 300 79 113 97 54 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 187 197 167 167 224 175 71 67 77 80 84 74 255 78 110 104 201 74 130 181 205 833 72 132 99 88 70 177 96 255 75 86 333 310 77 219 763 110 118 90 121 124 468 543 77 164 71 465 53 719 137 87 75 60 258 254 120 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 672 936 1141 503 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 1965 2985 547 1043 2514 178 228 85 167 133 77 1443 69 3329 3040 144 2859 68 83 100 81 137 183 1128 179 1897 1118 243 119 760 104 1809 78 2752 271 321 117 140 1049 66 146 254 64 188 721 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 495 157 480 168 99 103 150 55 63 82 66 54 125 161 126 51 162 55 73 56 152 147 150 111 79 132 86 78 366 551 163 98 92 130 55 74 329 132 73 170 144 113 90 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 144 73 177 64 59 65 109 65 62 134 95 81 61 135 60 78 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 237 188 298 357 64 217 398 266 245 186 67 459 160 107 364 83 186 137 299 280 213 283 100 198 140 433 84 384 237 116 356 284 164 128 98 207 303 191 208 133 293 371 84 146 393 365 125 274 193 262 157 145 254 278 155 233 88 233 121 265 231 170 175 230 203 382 270 264 278 196 161 192 121 249 217 194 245 161 260 278 167 261 283 361 210 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 241 149 210 246 116 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 58 1382 652 104 106 107 224 92 52 63 169 65 137 78 58 64 75 71 67 112 79 177 50 170 61 58 186 128 412 1049 91 50 104 130 79 483 86 272 75 68 103 68 84 150 175 98 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 705 53 69 594 1186 806 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 63 65 74 56 77 71 68 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 475 189 590 331 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 91 97 75 67 61 231 255 179 421 123 74 112 86 88 197 88 98 65 141 69 73 240 92 58 58 198 134 89 197 100 139 93 122 89 135 186 136 188 94 330 123 296 85 167 141 165 76 319 119 79 237 72 79 64 169 119 226 254 125 168 125 78 430 151 101 121 145 81 125 103 160 200 382 211 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 90 102 102 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 84 115 102 61 72 108 85 183 93 105 106 95 83 87 82 63 66 156 99 102 76 76 78 106 113 156 75 122 95 187 140 62 166 77 87 131 82 75 73 81 234 90 124 115 77 79 72 62 103 173 106 266 92 75 92 76 169 96 63 56 77 62 98 234 75 69 312 130 133 75 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 898 75 1153 1696 851 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 80 67 79 82 66 65 67 91 54 91 74 64 67 80 72 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 70 137 69 189 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 92 116 101 4396 2849 78 75 57 82 63 2646 4582 2651 58 82 100 120 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 402 161 108 579 350 130 55 233 71 109 424 166 170 192 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 4511 4025 8455 9771 10685 6495 5042 8688 8434 5806 4831 8959 3671 3502 10340 5414 4181 6415 4322 9497 4853 6092 7278 4678 4119 6627 4682 5009 9055 5401 9167 5728 6323 7561 6041 7026 6218 5701 5069 7900 4929 4983 5867 8044 8610 8333 8850 10465 8711 4403 7798 3602 5561 6422 7915 4663 5572 7991 5150 4260 7047 7760 4488 7308 5565 9348 14677 6178 5183 5212 6340 4695 8731 5571 6815 6758 6950 5455 4541 6408 5174 3488 5105 6887 5507 7012 4516 5360 5912 5754 7655 6429 9495 5795 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 1222 509 2635 1974 168 453 82 453 1664 581 440 5088 2547 761 3794 811 1670 328 3911 3897 2963 232 1177 2913 2420 1300 811 850 320 1573 1139 3728 1423 3520 407 3655 4203 2788 3450 1105 3158 1913 4662 352 4564 1643 1245 1465 1541 884 3782 1103 295 1560 4046 1081 451 1177 3104 219 3692 389 1787 3646 5229 118 232 1547 579 98 4542 3010 1579 430 3316 4061 857 3974 528 147 2617 1867 287 297 224 347 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 4373 14618 7661 8688 346 11044 368 9076 10316 10322 8827 10475 6757 260 6688 3620 7048 13458 13645 13447 9771 13477 3152 5693 3890 9032 3097 8848 9033 6402 8629 12645 609 5532 13504 4560 7227 13433 6669 6356 8933 14137 707 10800 9237 11015 5310 9801 452 13397 10357 5322 10634 8933 464 15563 2588 14681 4925 5532 95 212 10997 11317 462 4411 13997 14383 10613 10094 8856 176 13963 4413 11059 14788 15957 5890 13645 12922 1971 15756 5370 4351 15898 10749 8661 10563 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 13602 11871 10811 11767 11866 10689 13232 11262 13640 15064 11833 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 6283 5672 7350 6248 6708 6263 5142 7540 7885 5020 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 440 133 705 397 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 156 102 170 173 2939 99 1013 226 243 281 161 257 92 148 141 53 179 200 186 171 89 101 98 619 145 92 315 447 88 108 65 186 92 71 77 239 254 96 169 227 184 70 248 120 382 90 95 203 259 117 176 185 89 375 1834 250 83 126 182 254 217 169 162 863 231 133 167 110 97 147 93 215 62 171 101 130 312 439 130 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 81 100 295 161 635 125 590 828 4089 2891 1695 2198 146 62 958 94 134 133 173 70 614 4256 253 117 104 723 146 109 147 106 114 229 725 759 308 112 2535 1467 125 1162 80 3569 197 107 278 2950 76 120 85 216 541 614 72 77 148 88 93 897 337 158 326 108 3260 89 102 181 76 74 186 102 74 1941 2361 139 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 59 69 72 85 79 66 58 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 106 235 79 715 99 583 698 3862 2548 1715 1975 103 800 99 121 178 565 3725 232 107 70 615 80 76 97 52 109 588 715 203 100 2502 1223 97 1152 55 3145 199 58 219 2506 119 109 59 141 467 844 85 73 116 72 798 352 166 413 78 3237 69 89 148 61 144 73 1737 2095 121 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 52 3471 3012 2489 4194 114 1773 77 57 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 838 636 736 970 482 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 164 179 346 216 2238 231 1461 1025 4989 3728 1148 3089 131 72 1207 62 117 142 166 155 129 561 5233 370 280 98 774 229 203 98 99 122 164 121 786 631 468 125 2254 1551 101 1244 178 4397 201 60 528 3025 231 140 374 1574 2429 53 238 215 203 61 288 1069 297 331 1026 86 3080 101 91 262 124 301 296 148 279 2413 2616 221 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 54 96 163 362 214 242 260 64 1580 1551 147 999 102 67 60 73 661 255 294 236 61 287 67 62 71 68 148 749 829 237 68 1634 1209 73 502 86 226 150 1486 61 144 64 157 270 362 87 179 58 743 287 239 160 133 134 60 96 132 80 60 87 78 1166 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 116 136 125 186 86 468 120 82 156 112 299 143 118 96 72 68 88 128 80 56 556 60 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 6140 6406 13294 14694 13417 9635 6398 11170 13130 9886 8271 14805 4479 4194 17464 8292 5449 10383 5803 14734 7900 9620 11093 7080 5823 10184 7098 8170 13636 7770 13141 8195 9026 11962 10004 10515 9349 9222 7610 12542 7200 7353 10159 14320 13828 12144 14016 16979 15153 6609 13750 4903 9491 10485 12675 5955 9361 13245 7741 7044 10276 12533 6142 10539 8199 12043 16664 10763 7299 7617 9556 7760 14436 8614 11433 11007 8328 8654 6416 10849 7707 4163 8203 10680 8823 11226 6715 8064 8923 8469 11679 10832 15465 9411 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 50 83 88 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 53 51 52 71 78 86 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 380 297 114 258 269 126 119 181 322 105 204 176 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 73 123 415 87 57 94 79 57 143 69 104 62 63 66 108 347 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 91 360 82 63 145 93 69 116 61 301 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 65 244 89 98 84 82 134 107 84 88 68 66 152 93 61 124 76 74 97 87 72 96 89 123 98 91 99 54 108 64 87 53 138 127 129 62 145 81 50 79 122 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 935 289 717 185 1009 300 160 850 502 152 331 134 374 611 447 222 421 230 634 63 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 538 1420 1273 835 318 2677 368 5268 5623 3939 3095 916 1465 679 579 915 1862 2696 547 424 803 446 487 370 8317 372 3618 2182 985 5633 4357 259 520 1456 473 1371 711 770 633 2732 2136 260 437 4216 1040 889 4623 118 4650 2059 310 3572 3215 156 1409 188 2327 411 1297 337 629 2578 112 536 2001 1927 1637 2478 2614 90 793 507 5041 1890 1548 369 2280 423 136 954 637 531 1748 2814 4230 2553 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 236 159 172 308 154 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 490 85 346 267 96 78 545 362 52 83 176 663 125 100 68 69 67 298 75 88 142 324 389 129 55 479 104 253 58 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 59 105 174 85 52 155 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 73 77 202 119 210 293 103 64 262 61 120 77 123 133 137 98 83 54 60 445 283 133 68 67 55 137 94 75 81 61 68 140 320 61 124 146 101 59 93 86 71 103 88 117 95 314 151 124 84 164 105 64 140 122 76 112 117 91 136 107 112 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 106 95 93 67 90 60 88 125 71 104 125 53 84 60 98 56 140 75 70 94 83 148 93 92 73 73 54 141 58 65 106 74 94 73 56 82 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 86 60 78 60 112 94 82 79 69 118 66 206 85 72 91 70 122 76 90 110 108 81 60 55 53 83 65 101 74 83 102 66 65 101 62 66 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 706 1467 640 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 114 140 100 99 224 65 90 148 178 106 109 77 100 148 75 240 132 88 121 107 154 67 130 60 74 81 120 101 122 61 67 68 121 168 117 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 538 609 569 844 402 590 249 752 571 446 440 489 313 65 412 237 252 463 1446 909 687 226 263 579 107 1088 175 853 459 224 985 1409 191 198 282 897 273 212 130 741 2085 462 545 373 316 621 105 474 282 172 717 495 72 841 154 603 224 535 291 423 543 190 78 288 1080 281 614 719 717 200 474 323 304 574 1005 258 420 982 215 596 644 376 311 492 852 575 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 80 133 63 59 106 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 97 113 100 81 70 86 92 81 71 83 66 87 68 56 118 71 89 81 71 83 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 7048 10657 14742 14104 10775 3740 10095 5720 5973 4072 5678 3749 3110 336 2672 861 2284 12692 4483 3441 2020 1209 5250 3335 1706 8781 951 7019 3056 1868 5851 3750 813 2146 13090 1772 4928 1140 1653 2619 5155 4610 1011 2832 5443 3676 1559 4728 418 5770 4062 2188 3778 4668 684 2347 2004 14682 1327 3270 3583 13389 2405 2808 602 2022 2986 3403 2583 4792 3646 10236 2918 1599 5283 14217 2284 2436 3209 2998 6585 1370 10612 2557 4417 4176 5963 14082 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 59 711 342 135 130 95 80 71 51 67 54 164 148 60 58 68 85 57 106 93 100 75 123 58 98 683 77 90 73 285 83 50 74 100 155 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 70 103 115 60 195 303 217 202 117 78 267 240 144 72 475 193 133 66 204 252 195 166 63 86 114 277 181 226 101 328 256 85 223 94 160 187 56 80 109 174 101 162 239 117 102 121 227 178 309 176 175 90 191 149 204 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 1129 884 2249 3502 1737 3178 13439 11062 3721 1542 1073 1308 275 894 1829 11435 8801 5978 980 1623 682 15379 321 3456 1984 580 3050 10904 8067 1557 6920 477 691 1027 5059 12901 8488 3353 1496 494 13912 10567 1666 8526 4674 2923 8263 746 2205 547 2326 6870 1606 6462 10706 1715 2850 3338 10670 6443 12332 1412 8210 8504 3449 8803 1014 2429 257 2254 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 147 83 56 68 165 86 110 61 111 166 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 70 103 62 60 65 68 77 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 5163 4950 14584 16095 11541 7669 7005 9418 12224 9851 7443 15110 3415 3208 16092 7271 3791 9337 5172 14439 8050 10204 12362 6910 4495 12715 6523 7551 15738 8212 13790 6839 8934 11102 9516 9230 9772 9801 7583 12622 6302 6757 9484 13582 17399 11523 15090 15749 14156 6701 11854 3790 8183 9227 14150 5087 9684 11642 6792 7218 11519 13005 5184 10825 8154 8845 15677 10686 6533 5730 10311 7592 12318 6784 11849 10758 6526 9199 6947 9820 6901 3326 8272 11476 8117 11324 6991 6428 9528 8761 10015 8998 16014 8832 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 68 59 68 54 103 76 79 92 65 85 68 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 223 155 352 483 210 66 255 435 297 304 243 235 270 155 314 809 612 344 134 144 142 534 276 219 105 354 918 213 181 239 230 132 141 382 717 101 555 340 197 123 464 387 176 248 61 367 263 70 702 275 96 167 440 177 72 259 831 77 224 425 277 663 191 413 193 684 289 165 651 122 283 74 275 329 319 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 112 17153 51 22186 19657 15714 23473 16988 5164 15283 2400 9090 13600 8820 6070 2150 7457 23374 2919 23300 18491 5119 22453 12424 9266 8587 5465 7288 11861 10266 14900 8141 23344 17111 4797 21645 15318 8427 10381 7346 21854 9062 1758 5096 4566 94 7278 15132 7439 10819 18673 12943 10335 11579 7640 18361 9446 10752 3779 8465 79 2741 22178 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 1401 2641 1486 1233 6100 2171 361 1656 190 653 836 569 372 172 855 3214 208 3110 1635 346 2615 814 593 558 325 759 1278 786 1008 521 5529 2038 335 1879 1299 600 695 488 4753 581 111 322 272 469 1143 481 722 2660 916 689 771 515 1419 588 681 267 620 169 3331 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 100 141 137 100 1158 466 414 87 209 170 188 115 151 74 186 279 90 960 452 116 93 58 835 100 71 531 56 115 700 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 260 172 162 242 140 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 184 193 141 256 99 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 91 77 62 74 85 80 90 70 94 139 62 77 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 58 99 106 81 86 106 86 288 164 122 62 92 58 83 156 132 95 60 83 64 80 187 132 66 141 124 99 77 64 118 70 95 126 147 151 109 149 199 151 119 58 104 70 109 187 99 68 56 113 82 155 70 189 212 115 156 113 66 101 86 130 67 118 86 73 171 233 86 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 685 450 174 870 286 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 575 1795 822 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 75 57 86 56 55 52 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 60 243 85 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 64 163 87 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 604 1932 821 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 119 87 281 199 129 83 60 93 119 83 89 86 103 88 119 165 63 60 175 203 77 117 66 58 75 69 136 85 127 93 74 60 73 160 63 66 66 108 93 117 58 178 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 62 54 67 62 112 71 55 77 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 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 4501 8931 13420 11329 1532 14452 1055 13824 16305 15533 15558 13052 6943 1392 10383 2564 9737 13166 14104 9656 5226 9313 7083 3999 5534 11872 2929 12955 15809 5601 13051 10910 4002 6579 13141 5293 10872 9323 5019 8774 13448 10198 5378 6113 15803 12498 4793 15875 2270 15451 12878 9252 12841 15827 3108 14791 4267 15336 4087 6843 1021 2236 7579 12737 2906 7738 12218 14248 12428 15500 14169 760 9263 4941 15783 10552 12516 8511 11189 8443 3861 12903 9703 5585 15348 13490 14812 12853 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 12763 13375 9301 11248 11687 7959 6149 10080 10154 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 91 89 121 70 68 98 214 117 233 128 116 155 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 71 78 63 55 55 453 73 70 77 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 480 345 242 1090 431 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 930 618 92 111 89 77 54 137 101 69 75 53 106 102 584 1626 61 82 457 115 54 72 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 138 66 63 64 148 139 59 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 83 262 93 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 96 131 67 55 103 76 86 108 55 97 76 92 60 84 96 56 66 95 61 97 62 66 92 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 2256 1320 7558 6469 6506 2272 4491 3454 6025 3195 3606 7840 2169 2045 6955 3377 1714 4619 2230 6620 3815 4362 5928 2019 1808 6980 2770 2435 8174 4018 7356 3482 3747 6238 3475 4917 3834 4704 3151 7295 3738 2571 5014 6330 8746 5976 5815 6818 7326 3234 4131 1914 3011 3895 6890 2784 3580 5093 3825 3652 4971 5349 2543 3835 2907 3333 7554 4539 2493 2899 3670 3319 6889 2945 5833 4875 2959 4362 2955 4446 2901 1831 4054 4712 3181 5168 2012 3931 4209 4038 4818 3535 7678 4476 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 637 612 2593 882 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 93 109 109 357 142 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 216 121 130 164 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 79 74 58 56 81 60 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 79 233 111 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 953 317 5660 2286 4354 436 3296 828 3460 853 1507 5403 1610 1158 2955 1569 607 2648 985 2140 2788 1781 3385 433 491 4643 1541 638 5495 1910 5250 1962 1367 3530 766 1953 1704 2440 1505 4799 2239 780 3273 1995 5334 2803 2039 2234 4455 2312 1215 1064 751 1310 4801 1156 1108 2874 2303 2158 1757 1490 949 1060 878 707 3675 1481 593 891 1069 1043 2928 1717 4107 3237 1465 2901 1707 1672 1356 1256 2418 1676 1244 3669 453 2006 1672 1747 1475 1170 5088 2676 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 128 78 512 123 72 66 289 98 93 107 74 141 178 193 91 260 236 80 206 928 70 94 134 277 103 152 106 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 542 144 6694 1046 6032 179 3965 291 2368 306 788 6023 1346 872 1209 894 333 2210 478 888 2331 712 2425 162 215 3079 1200 296 5405 976 6598 1718 658 2279 381 1004 780 1124 811 3713 1431 358 2956 900 2886 1375 932 816 2344 1825 577 675 325 615 3394 628 426 1836 1309 1458 774 561 497 560 390 276 2743 726 232 461 478 492 1627 1333 3149 3069 1081 1992 1236 749 714 1024 1542 884 627 3916 209 1345 939 690 650 562 2980 2165 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 150 155 196 221 103 171 150 81 204 164 128 187 97 143 220 156 132 140 142 149 163 167 141 124 154 156 110 130 206 162 126 140 114 180 135 123 166 164 135 184 143 156 172 169 216 95 229 219 173 124 207 121 174 177 181 147 168 190 150 171 164 167 175 142 136 106 104 164 191 137 124 184 159 134 170 194 99 135 128 180 121 116 161 138 136 169 126 145 160 149 225 113 187 162 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 87 90 89 98 93 70 105 205 68 112 81 95 109 80 112 84 95 71 119 96 126 75 125 67 81 107 70 63 94 93 97 70 123 155 130 95 90 71 57 111 63 89 121 55 82 129 63 61 127 118 69 84 85 74 76 75 79 134 93 63 69 96 57 84 133 81 74 80 71 112 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 61 70 74 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 57 52 66 78 65 62 59 50 63 80 63 70 56 63 64 61 55 73 84 92 56 53 56 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 3468 20461 44272 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 3439 54 62 51 2152 1703 1518 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 69 66 144 114 980435 91 223 977022 56 75 103 107 204 111 74 70 71 93 66 79 55 97 108 104 68 205 73 108 81 76 59 70 70 59 81 56 75 63 59 101 118 80 84 90 73 142 84 58 72 109 112 182 79 843843 1356460 122 73 60 132 77 101 75 1073014 62 76 95 72 93 61 108 81 71 88 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 373 453 57 132 74 97 71 131 76 112 156 86 59 56 105 311 75 92 75 61 114 71 54 63 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 166 183 201 98 657 261 509 410 454 321 346 320 121 193 60 171 92 163 136 130 188 117 133 448 464 171 131 402 290 179 198 134 91 74 129 253 159 284 106 349 116 177 347 80 476 268 127 236 390 194 64 190 117 413 551 161 296 59 146 164 92 182 196 206 275 184 124 423 153 210 213 150 62 115 84 186 114 270 263 225 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 193 184 338 230 3918 298 1836 693 634 362 364 762 208 351 125 386 69 250 389 200 70 138 242 200 762 125 661 232 261 438 272 73 329 183 241 332 245 320 350 387 226 273 481 424 206 460 142 510 357 399 405 451 259 175 158 168 269 1918 4919 308 345 113 202 202 139 158 349 562 2277 263 232 397 203 258 189 294 135 75 148 224 181 234 350 187 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 140 135 143 107 149 144 129 113 83 114 145 125 153 105 131 125 130 79 126 129 128 128 147 145 98 106 108 128 98 151 140 149 123 85 148 130 145 108 146 110 89 136 153 139 115 134 150 115 146 157 129 128 148 108 122 82 140 134 166 135 123 118 116 135 77 113 151 110 119 113 144 110 132 124 142 148 162 100 163 118 132 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 73 101 73 74 114 77 100 76 56 85 87 113 102 81 90 142 76 94 98 109 65 105 71 83 91 76 67 107 75 68 69 127 96 142 118 136 77 133 61 88 65 87 58 80 83 119 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 58 62 89 74 79 61 99 58 70 56 86 79 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 487 635 670 892 234 735 919 754 588 633 922 95 810 296 526 544 85 52 374 635 382 796 123 117 159 823 823 58 137 201 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 251 239 465 545 202 349 242 217 360 298 280 343 159 261 538 238 195 252 175 503 198 341 280 236 211 334 277 228 333 268 373 288 258 380 411 384 352 200 125 379 213 181 229 202 416 456 539 456 372 231 447 238 346 410 338 165 194 351 222 235 382 382 231 342 207 284 423 424 269 255 328 308 454 230 325 359 279 219 204 225 230 256 335 386 220 410 227 236 181 228 419 301 372 270 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 90 164 114 143 73 54 65 59 109 91 77 64 70 61 61 68 92 164 68 77 72 195 105 78 70 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 259 123 101 477 632 332 398 420 181 71 127 58 148 251 361 178 73 152 69 59 511 66 686 561 133 643 373 106 207 156 142 97 96 221 516 106 460 167 89 367 213 202 84 232 361 272 69 309 77 94 137 456 60 59 307 267 220 272 309 114 64 325 240 392 72 203 144 147 72 210 328 478 327 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 132 125 280 259 753 115 190 403 211 181 105 221 128 165 280 146 165 203 148 284 134 160 215 173 106 219 178 146 239 208 212 127 210 150 121 241 252 128 178 286 108 176 168 280 226 249 210 204 251 179 188 135 143 130 266 142 187 221 161 96 217 217 138 295 213 447 876 196 143 164 202 152 197 114 155 231 614 191 156 156 143 156 142 217 163 229 151 101 175 179 180 175 201 152 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 112 164 161 133 94 156 100 258 263 542 68 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 73 6013 4475 71 53 56 91 77 59 5644 5683 3377 64 60 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 75 76 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 64 92 64 73 117 203 209 186 215 196 69 111 96 118 86 93 55 62 382 235 67 53 221 98 61 86 81 101 131 130 83 266 146 366 134 102 108 99 182 58 67 67 60 71 128 71 80 109 138 62 106 208 84 77 100 192 284 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 119 195 382 95 141 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 103 460 694 868 554 322 131 835 148 987 701 438 726 703 98 60 233 273 1002 123 372 814 150 610 141 80 355 69 708 410 320 952 336 179 140 190 784 714 86 655 69 317 194 93 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 2000 66 59 69 69 66 58 69 1886 2492 1409 60 75 105 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 164 73 234 288 192 58 133 64 119 103 99 350 206 128 236 60 128 94 125 314 258 157 213 154 90 91 91 90 99 189 225 228 78 224 238 62 147 224 199 142 270 301 119 261 109 84 161 97 141 245 155 108 192 153 141 93 113 247 95 183 192 63 233 221 179 98 139 118 113 327 143 109 125 185 101 245 102 78 195 200 136 82 84 109 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 887 1617 1296 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 486 301 443 429 130 87 144 85 149 159 98 89 87 154 332 64 151 327 50 234 122 112 109 101 117 173 132 92 202 359 233 181 103 86 57 93 131 126 151 104 77 80 108 54 167 93 167 124 78 282 108 101 139 126 129 192 127 81 289 136 162 329 100 193 90 151 556 716 126 210 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 196 79 69 58 128 238 81 131 54 92 55 55 55 74 92 58 68 101 103 85 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 554 256 976 481 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 71 118 65 111 82 65 52 107 70 52 62 76 80 65 77 64 73 84 71 67 73 78 64 68 60 108 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 62 153 422 824 306 452 375 432 575 80 157 109 102 52 125 213 204 118 255 728 120 487 861 92 381 385 63 94 221 59 58 214 246 256 277 94 439 108 163 558 53 427 220 82 103 362 60 201 90 86 217 650 132 361 82 189 300 131 715 218 109 262 238 258 423 101 245 206 642 82 120 131 68 131 73 373 407 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 57 83 63 65 52 63 76 72 58 84 63 103 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 72 64 57 71 68 56 62 68 58 70 59 54 70 70 74 70 55 65 79 58 76 58 71 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 59 68 61 69 100 59 78 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 111 162 109 111 201 230 232 178 215 119 161 267 212 215 127 88 74 132 163 168 227 92 85 174 160 85 89 154 138 232 171 110 156 205 118 69 194 72 66 163 112 111 137 351 90 155 234 106 164 156 97 145 121 114 200 139 190 112 184 117 182 194 121 62 148 173 73 216 91 106 179 233 197 108 163 175 61 134 191 188 177 105 117 66 114 225 88 114 214 174 225 172 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 282 136 629 640 168 281 706 317 154 544 635 165 598 199 265 236 80 634 500 142 335 350 807 214 288 261 223 501 254 196 680 197 387 760 358 386 556 142 259 337 218 648 147 487 194 552 505 528 357 252 244 232 329 207 297 441 91 491 193 225 380 234 143 549 404 65 625 513 572 147 201 623 435 652 166 497 292 187 178 202 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 58 55 85 53 56 65 69 52 59 60 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 1156 85 69 178 104 76 79 83 992 1402 88 887 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 1199 164 75 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 71 68 172 112 58 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 205 235 259 258 1748 256 174 1142 380 349 298 320 163 158 278 186 110 203 173 192 194 265 157 208 167 128 170 173 471 158 335 255 155 371 334 152 128 234 137 224 183 180 243 324 314 161 133 310 205 177 305 135 320 234 217 172 253 271 155 235 125 207 151 158 182 410 653 146 231 127 214 248 220 230 226 269 384 163 128 305 202 151 231 208 208 153 168 221 242 160 189 240 279 241 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 291 1399 1357 116 86 255 218 100 61 66 496 242 138 133 263 491 133 62 101 235 106 399 78 68 197 202 84 556 174 84 69 193 362 54 196 78 62 326 97 171 68 245 267 177 113 167 471 885 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 103 91 79 65 58 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 692 180 1589 1173 262 496 157 527 447 182 350 2115 1045 275 1423 653 1969 169 188 788 732 643 883 1244 309 862 542 278 1345 829 320 484 762 251 629 1740 1183 1497 793 203 736 695 414 1969 1324 250 397 506 791 740 612 463 421 259 696 157 1118 1197 195 276 859 409 489 753 378 128 536 507 153 1042 543 342 120 189 693 454 769 488 1148 971 82 332 235 170 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 346 266 633 791 405 194 313 159 159 706 374 239 392 289 642 257 414 496 297 250 471 342 321 338 413 365 437 438 343 328 519 249 323 341 526 516 484 581 593 237 248 442 486 201 359 280 316 494 491 232 485 355 430 608 448 315 406 300 513 298 387 297 319 269 300 169 322 456 281 522 331 218 447 365 408 347 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 63 17691 1792 8969 33365 9572 14092 9698 16748 10550 18627 6597 1529 19842 15325 85 7751 7454 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 120 115 70 277 221 75 183 129 155 226 143 351 235 54 231 271 65 275 168 147 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 1351 92 96 427 82 99 80 177 116 55 146 144 93 69 993 1601 187 246 1333 176 166 315 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 196 309 256 199 6195 271 3153 583 403 411 151 414 194 219 72 116 101 120 198 72 389 138 305 120 82 316 379 68 100 275 140 111 142 179 246 134 124 67 363 123 272 279 167 317 308 292 416 91 112 68 197 1981 4683 113 192 188 125 178 156 201 394 2319 125 76 112 163 67 88 137 86 175 97 147 171 146 212 327 290 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 186 183 549 484 603 927 736 339 567 930 392 192 500 232 541 227 316 920 504 81 142 279 357 1366 250 1234 595 365 1175 504 240 663 271 408 679 75 344 460 603 472 312 579 547 808 230 725 180 590 470 744 343 503 258 442 235 287 401 301 681 482 236 508 483 183 276 410 536 631 495 662 179 471 601 339 1031 114 130 327 191 407 507 260 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 96 241 253 256 104 335 56 183 316 164 167 162 205 67 225 84 189 74 110 73 224 231 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 59 58 74 65 93 56 83 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 95 169 90 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 65 647 369 74 62 64 63 100 62 63 84 68 73 54 59 55 53 290 543 70 294 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 165 157 204 255 5220 126 2610 195 142 154 206 149 62 111 83 154 90 61 65 97 167 158 123 205 185 71 109 81 99 68 61 162 76 316 110 85 141 214 97 74 126 256 129 186 2170 4772 72 87 74 113 210 178 181 2803 79 82 87 189 61 89 101 81 73 55 149 194 232 222 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 478 76 60 66 449 265 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 164 223 104 148 282 75 292 297 198 239 183 181 236 248 133 144 163 59 152 184 76 82 208 125 136 148 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 133 82 103 146 130 54 107 131 87 59 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 154 163 594 141 797 5275 639 7789 2193 1525 7684 2399 483 92 832 343 1717 340 365 577 234 110 88 485 354 8692 519 8463 4715 793 7499 392 485 327 463 1428 499 419 791 1123 815 102 181 6744 708 706 5622 2612 1353 522 477 4241 362 508 168 226 620 338 3049 485 444 3949 252 449 549 417 5029 817 2349 726 589 497 2959 225 592 627 860 788 58 635 109 250 2685 4354 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 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 388 514 923 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 895 4634 1212 198 2834 22965 2215 23907 17029 26829 19303 8089 2003 377 10994 1633 5453 7917 740 1658 4908 1400 157 922 5435 22554 1991 25115 30275 4507 32454 9680 306 1297 4944 2288 1381 1424 3571 8614 2738 710 208 390 16525 3702 4523 28466 391 28731 7682 717 2299 13801 727 3533 329 2225 1118 1258 672 1286 4354 30213 739 3948 5851 1446 14632 10840 1901 1137 10278 3555 27936 2771 3224 5910 6209 1326 318 3043 948 606 85 16134 17274 4349 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 68 64 100 76 58 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 65 2814 3661 2826 4221 242 212 3245 672 1494 186 105 1447 664 4288 2232 930 4207 302 94 173 1669 1851 376 182 353 3922 3169 1028 352 150 172 2839 341 70 964 264 1675 494 435 2852 85 298 82 68 328 72 181 2667 4382 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 62 197 122 89 53 58 68 75 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 1680 363 78 52 183 80 155 341 975 85 91 462 90 175 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 1560 2228 1063 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 148 225 231 12166 15798 3630 7784 15030 1173 463 1702 598 1112 846 349 399 110 386 419 10037 590 19149 18808 963 15554 495 340 442 695 613 621 505 991 1032 7440 328 1294 12900 8425 1609 155 744 5309 223 149 62 116 267 282 730 10860 88 659 216 371 15670 1759 2083 1011 941 6681 368 156 883 1700 349 1100 202 4590 6912 560 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 84 172 117 174 60 75 165 163 169 186 176 60 151 113 112 102 60 121 153 131 101 57 121 81 86 78 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 142 137 74 99 207 215 145 427 109 94 74 85 246 68 75 111 53 93 218 88 69 215 114 95 194 115 125 145 87 160 183 107 187 334 162 254 106 154 168 179 105 315 103 83 245 216 66 80 157 111 65 189 225 142 149 158 102 149 375 182 77 120 228 76 119 92 192 206 344 224 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 80 57 82 77 56 56 90 97 63 64 68 112 82 61 62 68 64 55 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 205 143 181 210 105 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 59 77 73 3902 1713 206 218 196 450 88 73 60 60 70 153 71 89 67 124 65 331 113 205 123 108 137 102 83 72 125 118 149 87 169 118 312 82 329 55 162 110 101 67 336 100 59 198 50 1118 3115 83 78 147 107 63 213 224 116 100 1451 127 83 484 127 95 94 127 57 118 64 143 227 364 180 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 3912 2388 114 70 99 82 143 76 79 80 55 85 78 85 107 103 64 83 2074 4154 182 66 2651 70 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 54 100 299 208 228 87 54 60 75 68 83 376 58 103 93 67 271 138 98 87 114 61 81 107 213 195 95 158 56 103 75 89 82 208 108 87 184 242 87 133 52 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 138 139 135 1334 413 185 238 178 571 167 76 94 78 82 188 148 108 71 108 63 60 95 258 109 64 255 165 175 245 129 96 99 164 102 186 212 188 245 123 455 152 332 74 156 208 208 105 370 154 69 319 53 70 294 1047 93 61 193 145 71 244 264 189 189 638 142 116 568 245 105 152 309 90 65 122 112 267 265 444 277 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 80 78 74 81 72 73 52 72 77 75 121 85 81 94 88 58 71 57 100 70 139 75 56 62 133 194 65 80 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 69 91 132 441 256 864 167 552 216 111 79 81 118 145 89 89 59 75 445 1043 1008 664 74 157 79 115 67 118 85 67 144 94 89 110 312 83 423 68 133 160 109 67 99 74 307 184 98 460 79 163 65 99 150 234 65 67 122 92 87 65 78 124 271 77 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 1363 899 120 143 96 198 65 78 55 171 114 70 83 72 61 85 65 107 58 88 158 76 127 74 92 87 63 64 126 73 120 918 1247 102 87 107 133 659 73 210 100 70 61 100 67 115 122 178 88 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 70 50 76 85 57 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 66 105 114 3266 84 2209 79 109 73 61 86 1932 3445 92 2088 56 72 101 132 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 405 354 734 844 969 624 491 697 813 541 467 890 355 342 956 447 386 564 380 826 431 551 656 399 379 581 415 404 830 472 892 586 558 736 542 612 566 547 450 708 482 427 507 754 773 746 769 1040 766 376 668 300 513 594 717 471 503 789 453 343 635 707 447 631 487 888 1381 525 496 451 538 403 844 550 633 639 608 491 370 608 502 374 466 625 500 623 360 487 533 503 722 603 917 542 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 720 325 1403 1159 390 396 470 463 993 480 352 2753 1396 488 2017 547 967 246 2025 2104 1616 249 705 1568 1361 909 523 708 411 904 908 1997 821 1860 277 1887 2230 81 1520 1754 688 1700 1073 2461 321 2371 933 817 832 988 561 1973 713 259 889 2046 690 331 723 1638 176 352 1912 374 1007 1948 2572 147 219 922 416 243 2392 1605 999 354 1808 2159 548 2117 383 137 1474 1076 252 251 211 255 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 1179 3741 2037 2131 493 2848 555 2288 2866 2919 2337 2711 1813 1806 920 1902 3534 3625 3461 2559 3508 883 1438 1031 2435 833 2394 2386 1584 2372 3142 181 1392 3688 1163 1871 3389 1715 1668 2282 3701 202 2750 2489 2764 1420 2323 118 4003 2542 1447 2589 2444 136 4056 674 3577 1278 1450 168 567 2907 2488 112 1170 3888 4157 2815 2569 2321 363 3642 1156 2863 3631 4346 1486 3783 3344 521 4064 1280 1106 4099 2632 2350 2536 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 3113 2809 3356 3604 2927 3260 3163 4194 3226 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 1862 2115 1949 1679 1856 1729 1677 2509 381 2016 1443 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 522 2617 1257 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 129 85 144 163 5303 88 1641 231 205 254 155 203 84 120 126 75 164 165 176 142 81 89 97 536 129 104 347 399 80 93 163 65 71 58 212 243 103 156 212 162 76 219 104 350 76 86 175 217 105 146 172 87 544 3187 209 65 117 176 246 228 137 123 1567 194 122 135 114 102 119 78 220 144 123 102 287 400 129 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 1879 7341 2814 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 151 152 498 180 199 136 1352 6832 4734 2627 3664 240 100 1561 132 235 222 69 56 256 114 996 6799 98 438 241 184 1149 208 179 231 112 185 329 89 1119 1319 460 167 4081 2424 191 2022 128 6244 335 180 517 4704 187 59 192 141 340 427 101 135 97 280 134 133 1495 612 299 76 154 5438 143 194 264 65 131 123 293 225 114 3030 3701 229 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 87 112 345 107 1239 140 942 1124 6068 3957 2504 3063 138 59 1250 71 199 155 226 793 5798 69 386 187 120 934 144 125 136 79 79 194 939 1082 351 91 3907 1915 161 1785 75 5145 288 84 350 3850 161 153 68 222 759 1396 127 89 187 97 73 1247 560 244 620 98 4915 92 151 223 75 78 195 148 87 2712 3256 157 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 66 113 123 67 59 114 62 63 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 1035 1578 672 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 203 131 206 258 139 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 193 166 399 225 2621 584 1736 1411 5639 4087 1229 3407 173 81 1327 80 111 226 63 74 112 136 203 160 590 5795 568 1172 1228 242 224 173 69 289 284 178 855 709 498 100 123 2832 1701 152 1407 230 5092 236 98 587 3454 274 79 169 417 1727 2882 106 624 358 210 99 343 1241 305 410 1176 169 350 3525 136 220 290 139 111 565 307 159 292 2623 2775 221 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 70 118 89 310 484 155 62 752 641 97 138 363 91 75 70 56 252 164 75 68 68 182 236 71 161 92 232 323 126 327 635 515 208 88 71 110 177 79 537 200 64 82 137 199 302 220 142 117 201 67 100 180 86 98 497 59 122 99 81 72 129 98 75 438 612 131 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 110 157 107 201 95 547 135 70 187 140 67 63 93 346 139 181 113 91 110 115 163 69 66 97 56 80 686 65 96 124 51 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 594 593 1240 1495 1263 877 626 811 1262 749 675 1393 485 467 1349 813 565 840 605 1456 765 890 1071 704 553 952 690 771 1034 748 1269 811 880 1130 948 1011 908 907 749 1211 723 684 963 1319 1355 1169 1381 1609 1334 665 1245 485 693 1007 1240 607 864 901 702 740 1013 1232 648 1033 831 1084 1571 1041 698 727 936 738 1300 701 1140 981 661 885 603 908 756 420 774 1026 885 1128 628 785 862 799 1140 971 1366 895 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 61 7699 281 10490 554 255 275 553 223 66 185 63 55 408 508 505 521 102 91 80 57 63 110 458 136 338 242 96 106 563 2564 4993 357 67 281 121 140 4167 81 96 317 96 68 60 138 130 425 492 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 710 717 157 297 332 148 137 195 570 123 408 226 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 147 71 560 112 112 118 87 65 192 70 124 59 78 82 72 122 57 59 561 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 86 108 86 81 66 403 88 98 92 162 99 79 63 79 116 72 360 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 57 188 90 89 57 72 131 94 54 91 51 56 134 135 55 57 100 74 64 92 85 65 67 68 102 112 101 71 84 83 61 129 53 67 84 63 135 59 115 71 110 54 56 79 156 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 141 396 287 211 166 776 188 1360 1538 1064 995 244 383 195 155 206 476 968 154 144 210 129 143 85 2161 111 1414 829 272 1368 1114 83 129 428 138 350 191 185 173 717 585 59 85 976 308 206 1185 1210 521 81 920 879 452 104 528 130 336 142 181 733 147 566 478 421 861 674 260 127 1233 470 357 104 640 175 291 136 159 449 721 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 71 102 428 211 93 90 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 113 61 94 61 90 65 146 75 89 110 124 63 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 87 74 57 65 58 55 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 89 240 105 58 149 98 81 58 236 112 181 56 76 56 53 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 407 272 193 432 169 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 125 164 107 207 1590 149 567 178 153 159 131 156 66 115 74 78 116 378 262 169 60 148 287 50 224 123 55 272 363 66 74 227 54 198 525 117 151 104 83 142 147 95 186 120 216 163 86 131 1781 1094 169 72 261 74 179 177 186 671 138 73 88 138 275 78 103 243 77 182 167 108 86 135 227 146 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 58 226 134 82 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 83 97 90 75 74 66 64 71 59 85 53 53 61 94 55 57 65 59 72 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 2898 4299 6005 6127 2628 992 2381 1426 1541 1053 1395 936 744 100 692 238 593 5060 1226 905 535 290 2046 812 479 2116 223 1767 793 519 1435 1002 247 582 5632 459 1301 313 427 642 1326 1214 276 735 1404 864 424 1215 113 1430 1014 594 1010 1193 190 656 526 6132 326 837 885 3092 612 700 139 545 825 858 699 1231 906 2638 761 350 1401 6129 626 641 837 807 2815 350 4453 648 1198 1075 1436 6023 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 62 67 444 193 129 110 111 96 60 66 157 126 62 73 80 57 97 103 82 99 60 93 52 466 80 65 225 92 78 62 107 134 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 161 165 136 278 137 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 69 68 62 54 51 57 58 58 53 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 197 119 94 168 145 122 54 68 133 117 66 250 62 101 132 95 65 57 128 89 99 61 144 115 51 104 77 165 196 87 83 133 77 77 107 95 87 150 95 89 107 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 590 483 1166 1836 906 1576 7116 5876 1935 863 547 642 146 430 937 6360 4576 3261 533 856 370 8518 167 1829 978 285 1646 5660 4177 829 3655 250 337 503 2613 7029 4443 1770 785 214 7469 5561 866 4392 2435 1525 4319 393 1150 291 1170 149 3649 806 3265 5612 865 1450 1745 5689 3362 6363 727 4238 4548 1789 4515 554 1264 133 1184 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 57 229 401 1074 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 526 537 1522 1626 1167 765 702 907 1203 937 744 1490 330 315 1544 719 336 950 541 1374 809 1051 1238 727 470 1250 635 698 1568 832 1350 668 890 1111 965 930 930 957 765 1274 629 669 908 1344 1719 1174 1513 1497 1414 660 1224 409 828 925 1462 505 934 1156 683 711 1141 1280 509 1088 805 859 1612 1038 662 566 1063 715 1225 662 1177 1086 650 920 733 1016 656 340 727 1147 813 1157 644 664 992 820 987 881 1528 892 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 312 207 384 659 303 459 613 571 456 369 354 396 80 218 427 1132 932 588 108 214 183 989 91 420 337 150 492 1476 262 257 344 188 187 229 550 1095 95 694 522 257 167 713 520 299 260 505 400 58 1063 136 389 134 199 691 257 360 1279 347 673 391 973 300 608 273 1056 399 252 954 168 438 138 376 530 440 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 80 87 64 83 89 70 75 79 113 89 85 63 83 64 74 64 100 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 227 4515 62 5826 4970 4191 5688 4351 1337 3785 559 2287 3326 2310 1546 589 1980 6611 756 5478 4608 1318 5960 3234 2411 2150 1417 1901 3002 2638 3812 1986 5707 4376 1243 5664 3769 2176 2617 1973 5389 2254 454 1310 1195 83 67 1836 3846 1882 2703 4906 3318 2514 69 2901 1975 4720 2355 2662 929 2272 689 5759 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 59 106 65 70 824 307 310 59 149 118 116 89 122 126 205 86 715 365 86 68 639 82 84 361 89 58 536 815 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 59 186 236 139 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 412 326 267 507 186 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 163 152 135 197 90 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 83 86 71 60 55 56 57 58 80 56 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 182 135 181 121 79 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 76 71 57 55 63 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 189 233 130 62 258 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 421 390 245 109 72 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 73 80 84 60 61 60 69 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 1329 2480 3665 3179 457 3997 318 4243 4798 4690 4409 3780 2005 406 2925 714 2679 3697 4084 2750 1462 2685 1936 1130 1556 3772 829 4098 4755 1537 3955 3742 1097 1856 3780 1432 3020 2562 1458 2461 3773 2700 1565 1681 4569 3559 1355 4393 660 4672 3688 2500 3573 4658 921 3962 1164 4541 1217 1808 313 657 2163 3701 893 2191 3723 4348 3435 4252 4107 209 2685 1444 4459 3076 3215 2276 2834 2309 1064 3621 2751 1511 4551 3907 4314 3811 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 92 86 60 58 68 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 320 226 175 709 280 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 55 65 215 495 138 56 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 251 106 766 656 661 236 440 365 612 328 400 773 220 191 672 340 153 497 208 656 377 463 612 209 185 667 286 238 811 388 751 305 381 668 351 547 401 504 299 723 377 281 498 660 835 557 572 725 714 304 402 171 336 394 689 321 356 529 412 349 502 561 269 383 303 718 726 460 270 329 398 352 741 299 603 471 321 497 320 474 308 188 393 484 304 537 197 425 427 403 513 363 745 419 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 818 475 457 1815 634 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 63 236 63 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 98 584 265 497 334 103 364 90 123 570 179 136 299 168 70 273 121 223 272 181 357 449 176 532 204 520 217 152 379 131 183 161 232 153 493 234 86 343 217 532 303 206 238 474 248 120 120 77 150 488 106 92 296 240 238 182 166 108 134 77 64 409 177 67 96 101 102 332 176 423 326 180 317 174 175 139 136 472 166 114 314 226 190 166 127 123 519 261 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 80 90 57 246 71 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 84 733 101 595 447 285 81 603 100 78 137 74 206 63 72 272 83 271 312 148 538 76 627 179 61 226 80 75 129 52 373 116 318 101 258 140 77 84 259 172 66 63 331 50 180 114 144 92 61 178 66 62 59 157 147 331 284 105 231 133 82 71 97 150 93 77 354 144 89 62 64 338 209 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 74 73 59 64 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 522 707 735 768 456 703 612 350 732 599 532 821 523 577 856 542 542 566 565 784 596 680 585 549 608 667 545 539 807 607 721 583 580 689 695 641 645 644 541 688 515 595 674 767 836 601 807 905 743 565 826 544 709 717 765 663 623 752 555 659 670 734 642 615 481 438 432 622 701 498 612 722 668 593 679 636 421 467 494 676 547 540 655 641 569 720 431 562 623 599 702 653 754 653 8448 1015.1400000000 129 8448 78 66 1013.5500000000 1017.4800000000 3.9300000000 10 9755 1.0000000000 1 1 1015.1400000000 104.6666666666 66 83 104.6666666666 False False 56 106 83 116 89 54 91 57 148 80 109 61 87 73 64 73 103 101 135 140 122 58 145 61 103 91 157 139 66 72 129 71 64 137 94 131 68 158 92 123 61 138 60 103 89 133 152 144 98 123 76 124 77 120 141 60 111 167 121 150 112 156 126 86 99 174 8449 1030.8700000000 129 8449 95 88 1030.2400000000 1031.7700000000 1.5300000000 15 9756 1.0000000000 1 1 1030.8700000000 139.2159090909 88 100 139.2159090909 False False 83 95 127 354 136 136 137 146 133 121 57 152 65 84 261 90 126 214 82 184 275 114 129 153 96 106 168 119 115 60 144 132 99 158 135 119 102 166 129 93 151 210 308 275 220 205 83 139 90 63 139 92 133 194 108 79 208 226 88 306 124 51 199 77 99 121 101 75 267 68 127 145 62 83 118 75 67 73 90 287 107 99 59 105 399 188 182 91 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 7265 59 56 51 78 66 503 2804 53 6083 51 62 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 324 506 399 318 366 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 558 724 1530 163820 161019 110 74 69 952 864 98 900 276 1226 163 1078 774 83 627 551 645 165 387 831 131 152 2037 998 853 81 775 553 369 129 102 1112 51 1282 323 190 163 154 179 1572 289 56 103 153 457 115 883 971 128449 249287 1023 142 856 116 177 167 127 175003 1112 1068 114 185 890 165 1272 364 60 686 422 114 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 52 52 54 73 56 62 70 51 65 70 53 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 75 54 136 56 65 60 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 66 101 53 114 75 75 81 73 59 108 70 61 62 78 82 131 65 78 69 82 161 57 64 70 63 97 58 76 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 62 63 715 349 112 103 95 130 75 69 89 62 61 138 116 62 66 82 62 61 68 73 105 95 95 65 79 72 68 384 1005 78 83 56 63 115 440 59 55 81 81 65 67 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 72 157 152 167 91 212 124 76 80 181 181 94 92 227 145 167 167 100 79 174 77 103 199 224 159 182 131 103 275 150 191 103 169 182 75 117 92 56 81 225 178 69 149 128 72 129 123 183 161 89 62 156 70 231 89 167 317 236 121 267 115 166 283 110 79 85 109 123 159 91 85 74 205 86 134 100 93 186 92 99 207 108 62 86 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 160 101 385 61 408 149 342 61 488 556 297 96 125 273 133 262 145 711 277 344 139 149 494 238 68 329 114 127 83 202 604 375 311 59 76 260 154 292 301 200 288 314 334 152 212 247 607 206 213 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 106 82 63 66 88 75 156 78 101 61 95 101 96 87 87 103 74 85 74 69 71 126 64 114 54 57 63 71 89 84 104 74 81 54 94 79 156 85 75 63 108 81 65 79 132 71 65 133 67 75 67 71 79 68 56 71 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 242 60 355 66 247 164 94 80 66 135 85 63 58 133 158 98 186 62 60 76 71 100 170 155 157 60 111 59 57 130 131 52 62 111 154 63 128 154 57 59 85 53 139 91 55 69 75 84 80 139 69 226 73 92 103 117 133 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 82 242 118 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 157 346 60 163 162 134 278 109 183 211 152 94 412 215 140 169 159 296 126 259 130 86 204 60 253 419 382 526 108 118 127 593 97 97 382 192 147 313 131 222 221 400 255 266 363 172 154 138 181 222 91 59 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 54 53 85 56 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 1074 1519 1488 2153 545 77 1824 54 2217 1755 1352 1437 2195 110 176 2041 701 1203 1286 216 131 771 1465 72 887 1936 284 209 335 1928 1992 121 54 90 305 427 163 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 257 481 420 140 132 148 103 296 473 109 310 179 256 79 196 132 170 413 178 201 180 155 137 251 172 98 175 232 92 224 521 63 193 228 340 64 237 131 69 276 333 122 154 245 387 304 380 86 194 87 197 170 453 144 106 231 293 66 136 376 221 245 152 352 221 281 152 339 248 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 1235 252 1435 331 2440 1807 1072 3080 393 706 148 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 54 52 97 91 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 99 191 252 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 94 77 123 71 107 121 97 62 81 131 79 65 65 74 83 82 74 97 83 89 76 60 74 59 85 83 70 99 76 96 78 80 92 62 52 56 67 81 60 64 66 76 63 55 72 93 63 56 85 72 55 79 69 71 60 106 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 100 437 203 155 855 1191 534 698 719 313 136 240 87 254 425 642 268 153 278 115 130 868 89 1223 938 217 1084 687 155 360 87 255 224 146 198 417 888 91 157 861 259 139 644 380 387 139 430 645 65 489 98 594 155 143 63 297 772 81 110 505 448 424 469 541 186 101 526 447 718 127 363 254 85 304 118 64 422 516 857 591 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 271 223 527 500 1719 100 374 883 319 310 196 354 265 271 536 281 264 313 311 486 244 183 306 217 169 454 221 290 405 332 317 111 381 239 99 437 313 169 272 536 101 279 323 374 356 467 400 307 617 250 292 274 206 266 446 301 231 364 260 112 367 294 329 530 324 894 1782 329 199 311 383 203 375 233 145 358 1562 296 191 271 248 242 167 466 119 372 223 191 368 319 291 288 365 217 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 212 277 521 472 1430 390 239 1213 959 439 635 803 220 76 533 229 221 945 258 557 270 1070 886 476 409 189 415 125 1105 88 1068 348 463 523 820 70 176 429 139 857 662 490 317 804 1335 472 593 446 550 116 701 395 424 527 682 372 777 271 666 297 277 508 555 1333 1431 292 374 214 261 555 1048 450 903 1073 1377 619 224 663 354 227 584 269 915 897 208 617 175 549 916 384 933 418 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 84 66 123 127 217 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 292 210 104 122 75 71 110 276 458 296 121 64 149 65 109 113 61 137 78 67 267 82 116 113 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 52 816 613 69 736 820 492 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 70 217 75 377 151 110 101 352 290 225 334 219 98 141 102 159 112 116 75 57 68 91 58 543 56 433 130 64 318 241 96 71 95 144 81 107 139 176 103 337 178 94 498 84 195 130 154 106 247 83 102 66 74 72 196 82 195 72 72 111 153 134 201 267 132 84 285 84 80 78 157 66 69 64 86 261 389 129 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 226 388 430 305 161 375 602 402 241 358 413 81 580 215 534 330 145 400 61 212 116 524 130 72 61 113 333 280 246 152 74 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 88 63 1285 900 83 70 56 61 55 57 70 67 75 58 748 992 57 64 751 67 94 62 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 2625 1407 4076 5158 3228 887 2605 1278 1961 1019 1874 6242 4143 2019 4033 971 2148 1487 2104 5374 4440 1095 2526 3491 2689 1566 1022 1331 569 1881 1382 3475 3874 4025 1301 3891 5124 965 2906 4107 2952 2118 4902 5553 1999 4209 1805 1385 2806 1579 2422 4068 2766 2151 3315 2602 2449 1503 1515 4729 1645 3426 3261 928 4063 4064 3373 1715 762 2155 2020 2240 5954 2381 1832 909 2408 3375 1334 5067 2372 1147 3532 3258 2186 1202 1480 1608 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 96 146 159 201 619 247 246 94 87 143 146 89 90 123 62 118 222 216 154 100 118 73 65 205 349 182 65 325 263 187 105 115 112 113 66 64 138 334 355 197 259 255 120 228 113 177 171 88 200 135 139 203 74 195 73 76 721 188 174 145 93 246 175 131 209 211 284 91 113 77 198 128 191 215 87 196 116 135 161 157 120 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 62 82 121 73 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 675 460 277 484 539 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 280 179 213 224 93 129 125 91 53 155 86 93 61 73 194 95 194 133 70 294 162 70 115 193 123 125 75 76 119 73 165 78 93 51 82 75 150 76 69 77 68 131 67 64 146 64 78 177 76 82 71 333 370 91 117 114 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 70 218 84 81 71 59 141 272 88 128 61 101 60 57 79 113 71 72 64 86 194 68 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 59 379 229 74 68 57 57 74 83 71 66 52 64 63 64 71 60 66 318 153 55 60 66 193 64 77 103 59 113 64 71 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 124 276 558 217 222 173 99 173 54 81 107 273 186 183 191 120 238 122 233 97 73 72 139 113 66 99 70 214 253 82 152 119 106 137 277 156 308 324 301 312 153 210 248 95 162 109 163 83 100 295 240 135 70 245 1168 251 114 262 120 344 124 117 200 387 102 123 102 130 69 185 245 194 231 86 168 71 94 117 131 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 68 147 123 80 72 70 75 76 255 132 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 162 189 296 320 390 906 289 511 520 489 644 322 244 145 118 138 105 268 430 478 382 165 166 309 266 795 119 639 974 192 473 598 190 264 218 440 220 150 318 285 307 499 322 319 602 261 176 678 238 636 383 237 289 460 254 399 118 220 190 527 225 658 254 462 323 342 464 201 735 522 282 249 465 306 625 131 444 300 400 324 258 156 296 274 179 391 466 218 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 1008 746 1514 2137 361 1708 270 1424 1434 759 1261 2527 1829 121 2019 1128 3091 691 1751 4514 3477 75 861 1848 1362 1756 1490 2287 1161 2286 1568 977 115 3239 917 2358 2533 58 1402 1415 1702 1310 167 3663 1227 2274 1840 1430 75 1137 2371 3738 1342 1409 158 1224 1167 634 2401 2181 142 429 4116 1368 285 2535 1514 62 675 2229 1425 288 4724 2493 1154 371 835 3396 1055 4433 1008 82 1071 1342 57 1164 1134 765 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 358 320 172 404 125 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 111 64 162 157 104 286 308 486 355 353 52 243 167 79 197 138 169 100 254 208 156 77 136 119 143 662 124 381 275 169 347 434 112 314 100 240 237 91 209 180 196 363 149 166 358 285 165 557 93 443 169 326 169 445 96 301 153 99 218 171 203 263 143 324 473 118 148 145 129 211 237 488 63 359 319 145 185 110 96 136 128 124 264 277 96 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 63 93 77 61 115 98 119 230 120 113 215 55 129 80 68 80 304 97 78 144 100 71 66 68 97 84 106 74 113 101 84 66 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 1607 1086 1806 2591 3194 2622 2135 1377 2264 2875 2716 181 2741 1689 3987 1429 2015 5425 4364 97 1177 2371 1973 3316 2111 3667 2400 2688 2753 2385 189 3699 1408 3408 3021 108 1919 2198 2515 1516 210 4040 1639 2408 2971 2377 166 2133 3166 4083 1933 2114 216 1834 1502 1148 2464 2789 4533 2424 367 4064 2161 130 1455 3020 1656 6275 3697 1996 774 1113 4527 1268 4750 1323 171 1664 1817 2065 2059 1310 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 84 56 116 86 176 89 101 135 75 100 64 80 92 82 93 147 62 81 99 56 120 121 79 75 119 66 131 68 131 89 66 223 129 150 118 89 83 74 162 69 91 139 67 129 76 59 85 91 94 69 101 71 129 78 115 101 59 140 68 124 100 140 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 132 90 376 332 322 98 174 168 385 171 127 301 324 98 338 122 152 142 83 297 301 98 212 225 456 114 185 182 153 297 128 111 427 130 191 433 200 230 304 58 143 160 140 380 81 306 117 652 342 274 209 168 130 117 164 112 158 253 125 347 302 113 156 229 117 111 316 223 182 336 299 344 65 82 380 247 335 126 283 128 133 124 123 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 73 60 53 174 71 75 95 102 63 135 88 75 101 96 63 74 65 94 139 141 59 108 92 72 111 111 150 69 77 125 58 55 56 72 235 66 94 104 91 146 71 70 71 63 85 94 151 74 68 72 76 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 1767 248 118 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 159 189 164 232 133 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 6423 945 470 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 205 311 179 265 1016 89 341 479 356 1080 237 329 166 206 350 490 215 711 400 382 292 391 170 447 605 527 779 511 454 538 566 182 441 452 454 298 260 301 318 200 779 124 496 1033 252 258 528 345 303 440 265 417 256 631 377 312 674 278 111 147 1538 248 251 958 135 360 407 164 503 181 1206 267 801 344 406 170 470 239 329 331 222 530 630 230 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 112 109 172 194 345 104 92 257 160 147 130 103 111 98 96 59 110 151 67 110 131 103 103 131 103 107 58 168 93 153 105 63 97 151 121 71 155 150 61 100 201 146 113 110 99 99 76 169 136 142 148 105 89 141 130 97 150 87 69 98 71 66 195 286 113 92 102 72 109 187 103 153 195 169 72 70 124 92 80 115 72 137 115 144 124 124 153 100 129 113 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 19907 6380 25697 24143 292 1679 222 2173 5690 4570 1164 1270 1374 108 1227 852 1545 10035 5411 3034 2703 130 5486 931 895 8234 1011 2152 1369 1103 2238 4506 501 1952 8048 1973 1090 120 935 1063 1681 4120 231 3849 699 976 1473 10624 152 3881 1201 1953 1229 1393 150 4663 563 8046 1565 1221 222 334 1852 1178 190 2102 6284 241 992 1289 1797 198 3606 2178 5152 5040 3673 2475 1033 3198 9374 190 16671 725 211 1270 1220 13870 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 68 423 315 107 297 81 213 245 264 550 197 61 119 59 107 275 416 337 176 280 205 264 228 82 255 52 185 102 290 269 67 179 193 163 1362 103 226 346 104 111 281 182 70 236 91 151 213 186 269 80 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 69 349 191 292 308 66 196 164 122 61 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 9333 1896 20045 14637 3053 6029 1964 6497 5103 2368 4354 25669 12705 3338 17787 8327 23536 1881 2247 9504 9433 489 7948 10190 15257 3936 10427 7102 3333 17178 11028 3453 6173 9058 2813 7707 20493 285 14491 17981 9794 2168 8764 8375 4865 22760 17059 3120 4637 6111 9101 9225 7348 5315 5047 2982 7894 1927 13736 14448 2071 3259 10577 5353 5668 9882 4536 406 1415 6430 6086 1968 12735 6805 4292 1220 2397 9205 5367 9010 6429 461 13894 12000 519 3899 2725 2023 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 1947 72 1956 2909 1425 56 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 73 76 52 63 74 56 54 63 75 70 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 125 170 211 228 107 113 443 381 121 201 84 135 108 65 143 183 166 122 282 124 91 618 124 57 132 177 173 259 131 239 125 373 96 99 239 222 169 159 178 128 495 163 472 152 261 138 140 216 171 302 146 175 60 308 284 201 409 100 216 173 184 174 446 182 135 281 105 169 115 465 198 92 330 156 190 245 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 73 101 115 98 2367 2606 430 1372 4895 111 55 84 57 59 108 75 65 1505 67 2154 1542 2545 60 66 54 76 61 89 80 76 66 1669 91 2972 1049 122 358 85 66 82 109 82 2842 68 75 2358 61 1229 78 84 73 71 52 1192 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 71 211 189 155 96 134 184 132 60 272 169 182 154 210 132 127 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 2169 60 1925 61 73 61 52 88 67 108 139 82 90 65 116 162 54 55 121 99 90 77 119 59 55 69 368 715 104 78 143 646 228 113 85 126 55 62 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 532 315 502 410 7086 283 3131 745 140 101 304 879 198 108 355 90 309 222 123 164 98 210 112 299 89 107 595 191 220 496 264 92 434 315 141 71 396 579 71 164 246 290 420 213 407 159 180 94 407 426 372 60 147 72 159 168 286 1959 4607 141 200 285 288 158 189 86 275 499 2487 278 130 151 91 119 79 108 86 294 65 311 250 79 80 237 357 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 1469 1098 3366 3621 153 3299 143 4778 4298 2397 2870 5341 2529 797 3393 1213 2974 1351 1789 4714 2736 403 988 1933 2144 6913 1438 5866 2997 2057 5667 2820 1354 4034 1484 3024 4476 426 2118 2976 3456 2520 1886 3144 3209 4605 1481 4370 1093 3681 2581 4199 2266 2657 1492 2343 1375 1676 2380 2790 111 269 3531 2457 1482 3390 2608 959 1622 2475 2892 192 3605 2816 4042 971 2362 3564 1859 5051 1195 626 2777 1768 551 2071 2760 1613 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 595 3709 58 54 82 96 63 96 55 66 1281 274 194 140 176 66 190 76 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 318 310 566 461 422 645 578 530 440 760 345 355 531 145 346 265 427 470 353 688 206 350 263 803 166 587 455 222 634 518 482 370 188 428 567 887 375 353 734 497 465 317 707 592 188 595 515 600 419 378 496 586 541 365 188 315 215 425 347 369 817 462 449 1106 445 664 501 381 340 482 269 408 469 364 386 196 1400 425 343 1023 558 713 301 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 626 361 1006 1596 4384 395 3394 611 1285 741 829 2731 1176 385 1833 416 557 551 799 1465 1285 128 652 1363 895 1386 437 528 291 669 602 944 595 1284 283 1697 2061 207 974 1434 1081 723 1149 1071 950 1712 339 965 852 857 855 1250 993 800 798 610 664 495 960 2784 2975 4609 572 436 882 1537 1022 265 486 875 844 2296 985 883 1268 234 664 987 424 1210 939 159 1525 1467 306 502 720 534 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 125 51 75 51 70 76 78 65 62 68 66 76 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 172 221 166 266 231 453 243 326 516 336 409 300 250 140 223 187 360 120 597 342 314 233 241 157 331 464 261 290 257 313 650 444 277 429 219 395 331 140 269 243 298 504 593 338 456 331 219 308 152 273 254 363 391 374 183 319 309 228 484 341 184 207 143 568 320 286 493 90 175 405 252 108 366 176 747 178 319 259 356 197 309 122 269 289 175 457 487 140 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 112 109 321 123 65 330 181 101 106 165 171 164 63 70 80 451 86 227 93 112 111 60 66 73 135 103 77 180 134 56 112 76 57 169 163 102 164 68 275 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 267 127 360 73 764 842 88 69 307 1909 382 731 1383 365 918 263 247 227 448 111 175 872 126 404 1031 523 457 1087 360 916 156 66 122 260 513 908 1011 187 258 1433 250 546 1414 563 85 1230 86 110 141 119 430 1007 249 116 551 269 244 496 1362 138 409 978 281 102 106 301 112 103 76 299 144 273 151 502 227 155 585 432 546 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 2082 2229 2802 4344 7578 1387 3734 2108 1812 1632 3151 2171 606 66 1590 296 509 1968 1050 926 628 146 1285 579 676 2491 333 2175 1454 347 2178 1303 170 712 1559 688 1078 131 942 646 2415 1187 415 4881 1658 517 1682 187 1897 908 833 1733 4138 87 909 306 2476 314 943 3304 6495 806 992 133 1012 1111 249 2284 2407 2342 4398 619 603 1397 2596 908 831 933 926 1148 255 2462 620 169 3176 3799 2883 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 54 69 66 74 81 162 75 50 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 151 325 291 235 230 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 66 242 336 186 238 438 58 235 465 542 298 333 326 64 339 429 349 187 272 239 95 212 295 123 56 119 360 228 66 215 228 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 365 239 520 542 510 585 136 125 554 608 273 91 430 107 243 255 214 119 93 152 251 289 249 190 130 685 605 212 634 244 92 62 235 95 529 169 366 280 462 254 74 76 718 533 204 162 131 104 270 85 426 635 80 118 158 371 135 336 107 413 163 104 196 300 395 429 509 116 89 135 248 214 84 259 99 201 278 411 256 390 559 719 342 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 150 152 295 191 2404 3259 2161 5008 1022 888 5215 1398 224 211 410 174 852 152 248 145 191 209 78 144 170 5814 102 4445 2966 205 5162 278 288 190 123 213 436 177 226 239 369 315 290 97 4257 244 346 3384 265 1629 491 134 238 2630 271 306 92 121 292 153 1120 3086 198 2228 267 255 379 167 3159 267 1361 1236 222 235 1827 134 274 133 280 197 183 217 150 135 285 1569 2825 204 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 282 301 484 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 196 993 303 63 630 4676 549 5225 3413 5561 4082 2109 433 125 2412 342 1051 1850 225 339 1070 375 58 203 1256 4803 404 5306 6451 1006 6892 2117 136 264 1078 497 287 376 1024 2002 563 158 213 104 3723 1552 961 6245 166 6217 1664 219 567 3061 163 834 100 542 286 296 167 320 923 6429 234 914 1339 420 3111 2371 435 278 2204 737 5891 658 679 1346 1339 263 97 719 227 124 112 3454 3792 936 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 73 92 106 125 196 117 222 146 140 90 206 90 92 83 294 74 129 55 63 184 247 76 97 97 59 117 83 301 88 293 168 90 228 131 74 108 105 195 285 90 76 91 74 91 81 217 194 146 89 131 68 234 220 85 105 196 347 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 187 106 181 195 9144 12389 160 127 9111 14469 834 720 11287 2418 5088 79 78 94 95 612 172 314 4982 239 2284 14345 7230 3126 14292 132 1142 97 87 204 219 626 5727 6153 1106 79 1229 87 13003 10832 3642 162 1095 142 394 127 487 9744 1205 59 182 96 3278 735 5097 1680 118 101 1464 10000 230 985 106 90 161 78 62 92 208 100 88 1010 152 235 671 9222 15238 104 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 69 129 73 88 17441 701 7735 593 338 327 295 130 77 143 101 213 209 88 97 80 724 77 833 561 89 651 344 97 92 121 99 63 94 235 422 83 96 563 68 78 443 69 405 148 80 148 439 92 250 69 152 104 70 6341 20371 149 373 95 93 307 184 253 285 233 9229 82 230 103 317 90 102 179 80 177 97 78 98 241 475 128 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 126 109 240 267 121 306 185 118 456 147 165 255 82 175 87 219 113 76 147 364 76 137 289 162 116 201 210 148 173 157 281 176 315 70 157 277 283 113 143 171 288 139 59 173 280 196 303 73 124 101 80 111 184 93 143 59 81 106 246 202 114 252 128 216 104 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 78 137 80 73 709 1277 231 1013 1036 1417 1070 453 446 552 435 554 288 1457 500 600 64 118 273 425 1215 422 1027 1160 353 1220 5420 416 303 788 224 620 646 409 1202 569 1772 443 577 2118 1922 453 291 274 1329 4634 250 301 543 238 166 502 436 764 74 603 2851 3570 498 316 193 948 446 2877 282 4536 929 504 351 95 90 196 256 1563 1535 478 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 76 109 164 496 421 166 138 51 96 233 114 153 104 66 55 88 69 78 154 177 84 197 96 80 58 151 107 135 140 95 167 187 91 111 187 136 81 62 125 128 77 56 81 110 430 615 73 106 63 88 70 155 117 255 79 136 54 78 91 93 75 107 159 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 84 78 88 124 78 94 86 101 91 163 127 109 91 79 90 79 141 64 173 133 72 138 68 116 103 66 80 100 131 59 79 229 119 61 154 57 96 126 92 90 102 63 86 103 79 92 70 77 139 87 225 65 93 93 91 199 125 69 146 68 88 58 76 72 90 72 123 135 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 59 152 53 75 74 52 95 192 105 82 99 98 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 75 144 136 12192 4927 6369 7170 1364 2900 7407 177 439 200 368 310 62 72 108 63 75 130 3533 176 8190 7559 298 6320 123 86 155 230 161 126 137 249 167 59 66 2930 154 503 4859 3246 652 63 216 1986 67 73 75 8805 11588 191 4796 93 87 66 7050 630 711 4740 348 275 2770 121 332 427 89 317 84 115 1817 2291 214 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 72 181 179 105 87 68 96 99 99 73 61 67 61 73 66 88 319 60 71 63 90 123 104 66 59 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 81 135 76 448 395 139 152 135 119 131 291 71 83 100 156 521 405 278 443 317 62 70 126 171 59 141 133 54 103 95 241 72 56 140 71 152 113 59 113 68 214 92 432 117 126 104 161 124 79 75 94 81 67 66 145 80 101 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 271 273 204 329 164 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 817 672 922 1417 1435 2465 1679 1546 1234 2182 728 193 1554 491 939 568 1175 1439 1236 383 327 850 747 2623 454 2247 1654 586 2500 1342 420 752 284 1046 1294 313 1169 803 1541 1414 251 689 1722 1835 832 1822 578 1671 717 706 1402 1777 444 879 275 658 495 959 1092 1005 504 1122 957 622 1308 1142 1491 1297 910 1286 487 892 913 1003 1500 464 531 1012 671 527 1470 1961 744 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 64 107 55 56 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 164 223 125 140 139 375 143 288 368 392 418 58 366 175 74 218 142 161 266 342 232 184 285 107 122 190 460 137 381 281 126 344 345 122 169 335 295 169 321 178 198 195 500 130 140 537 169 148 508 133 384 181 147 174 347 195 361 71 280 211 117 180 173 369 277 223 452 410 350 260 155 68 252 367 539 218 429 233 226 154 219 456 232 130 362 349 461 237 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 138 188 98 178 99 108 618 138 178 97 115 216 97 85 120 53 130 209 161 171 96 137 191 103 65 241 175 137 80 91 368 77 54 84 222 256 125 83 205 124 183 250 142 208 91 90 91 78 164 102 126 242 69 188 127 294 58 62 106 77 70 71 235 263 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 250 324 173 230 7641 457 158 6644 178 437 494 244 268 286 200 231 551 202 230 139 180 552 457 296 1053 173 199 152 432 106 489 616 435 476 259 340 322 130 385 350 1467 146 189 523 608 180 451 96 112 353 562 326 92 329 421 162 606 279 70 178 710 399 5670 8850 128 873 1486 209 512 1390 220 555 392 4732 304 403 177 209 484 91 274 257 573 2176 414 100 2107 378 267 143 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 446 195 393 700 220 164 229 188 189 63 155 88 208 186 129 127 136 252 268 173 184 221 71 165 173 210 85 116 96 86 172 152 66 165 125 174 145 69 205 182 92 104 192 82 200 153 146 97 158 87 235 108 62 122 114 101 139 470 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 401 161 71 758 709 135 75 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 12332 11095 16560 20839 3860 15686 2499 2750 22422 16035 13954 14121 815 1110 24922 8799 3553 18923 4555 10598 10141 15672 14496 11484 10368 6050 9936 9274 24739 4364 23138 15329 6042 22951 16443 7011 9470 5645 11615 16042 10281 11349 9780 18608 20029 5294 7782 24606 20949 7305 18785 8921 15883 9781 9731 1205 14136 18512 6985 12770 4642 15840 974 6447 12633 2775 3758 12551 10854 8394 14503 12329 18286 16868 16678 16025 1825 11209 11370 12375 11544 1435 14591 13560 11509 14505 7839 13482 15106 8908 15529 16905 25091 12900 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 2681 4107 1910 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 156 77 91 126 99 65 80 110 69 190 76 74 104 55 73 64 121 81 107 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 61 216 182 173 26329 83 12737 490 622 489 1321 239 188 216 128 144 425 175 189 145 317 149 113 202 888 85 258 93 84 566 358 313 415 230 317 148 352 112 335 364 198 515 279 861 236 908 246 425 359 331 196 942 321 198 104 541 78 129 8057 20786 151 127 471 279 165 596 687 302 276 10075 375 242 1516 342 244 254 313 146 125 333 202 105 463 571 1035 537 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 162 108 102 218 1123 579 836 617 369 422 239 255 80 273 89 156 87 553 282 219 97 84 191 87 678 70 729 541 100 573 540 60 138 236 96 150 86 368 593 77 544 250 174 434 60 320 65 301 509 363 153 83 181 898 1263 201 274 163 511 68 414 449 471 632 168 161 187 110 401 131 193 320 71 188 96 161 101 415 536 129 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 67 79 88 55 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 52 61 823 1562 1083 63 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 343 337 354 581 540 701 571 581 742 874 401 115 716 159 252 141 656 598 425 267 191 422 319 925 173 844 461 202 713 723 134 188 120 299 737 242 476 341 844 797 118 215 927 809 263 537 336 540 376 159 658 837 194 475 190 317 155 538 296 268 213 285 534 411 690 907 640 296 235 375 243 481 241 496 542 181 324 374 421 382 779 1111 271 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 714 351 136 424 269 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 234 641 657 608 2822 498 2369 1292 1628 1188 2701 1028 575 676 573 119 629 1188 696 730 530 720 429 374 643 1907 325 965 662 491 1532 892 700 1249 675 1006 596 852 567 906 1191 809 1322 716 1971 946 331 2001 678 1222 1136 1028 782 1857 802 426 271 1357 402 583 1981 3227 583 604 1175 790 338 1375 1570 1093 1041 1545 926 803 2973 1006 55 492 906 1034 582 411 828 658 423 1009 1369 2463 1124 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 892 1621 3621 1653 262 1041 327 488 1389 1707 1259 6529 362 433 1823 2977 2580 1105 765 2468 2513 733 1085 947 2357 2199 864 3316 1637 1253 1545 977 2147 1549 933 2988 5090 3898 2223 1657 2214 1512 5086 1697 890 5952 1762 1966 2578 1154 1946 1048 1055 3198 4516 734 1768 2205 2594 777 1997 2639 888 1626 1629 459 374 1123 1909 3610 1839 747 3825 1676 1602 1268 309 2785 1722 4460 2315 1485 906 2572 1401 873 1967 2704 1773 1002 3655 1878 2393 2622 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 134 161 211 175 455 689 304 450 133 449 156 74 115 200 145 88 59 209 204 135 217 192 116 1114 532 177 357 68 188 225 146 126 166 219 106 138 125 70 255 127 384 252 184 100 176 215 184 192 126 274 63 129 189 232 292 284 418 100 98 294 114 212 65 100 59 331 85 123 107 138 338 236 79 414 299 222 90 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 94 87 74 127 162 218 131 57 122 67 65 122 93 142 62 63 141 96 136 199 62 140 192 162 131 151 155 101 98 216 168 108 72 253 96 185 120 73 237 78 67 195 121 73 237 170 223 113 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 65 185 142 170 11166 6340 369 445 348 774 247 127 176 154 140 340 139 185 149 292 84 145 579 66 178 82 79 417 264 259 304 131 290 141 362 161 260 306 165 384 157 553 245 522 201 304 249 293 191 608 291 131 81 410 82 116 7763 11394 123 63 361 255 109 534 498 243 228 5589 200 203 879 282 181 263 175 156 132 353 180 105 453 445 750 396 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 72 121 274 166 1151 129 112 240 184 1021 286 137 164 86 79 244 128 143 192 182 194 187 121 242 263 63 1891 897 162 112 105 204 218 181 201 117 307 132 160 108 236 269 108 2286 255 65 487 222 195 267 175 75 344 269 196 102 196 237 158 237 895 356 209 445 283 252 601 146 169 85 408 132 228 230 85 173 172 302 201 219 354 266 720 161 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 418 422 585 713 312194 2422 188710 982 462 424 518 456 219 72 319 194 352 344 395 385 282 113 153 250 130 686 182 2998 1581 200 1066 348 141 260 134 300 424 130 225 193 518 453 168 201 1942 363 317 400 125 438 399 252 427 289 157 321 110 433 142 355 173360 303889 289 2437 188 340 439 240 247 819 437 176595 304 282 355 366 291 223 327 348 308 196 651 206 175 324 411 429 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 54 478 4238 1859 1174 67 1489 379 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 33373 16405 65960 54318 11972 15191 9476 11869 37849 16870 12948 116148 61574 24782 88709 26458 45895 12282 82601 90329 71445 11973 35451 70463 61199 30876 25755 22249 10775 41321 25329 75426 40839 83178 13750 86231 96555 4659 68707 80732 28935 67295 52349 106672 13381 104522 43042 29596 40809 38611 24469 89927 28216 10129 42386 85692 34033 16362 35907 75111 6781 16752 84791 12285 46881 86073 102896 8578 8163 38897 16730 8810 101096 70548 35927 14112 74707 96136 23336 92590 19654 7612 65008 49120 14143 11020 8045 12346 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 119 245 242 66 102 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 78242 289064 140598 159947 447 181608 539 171804 195051 196825 166037 195633 123655 5007 121824 65241 130079 257923 257095 249517 177216 253748 57202 104087 70690 167909 56573 169992 170792 114198 164854 241417 10825 101506 275182 81385 129707 255092 121635 114191 170013 250888 13301 198318 177176 197854 97597 177246 8217 258266 201531 98804 199766 167296 8615 293422 48209 263334 88884 98958 397 492 202796 195276 8835 82764 263605 276170 197515 190631 166800 327 262366 80560 193683 263378 290418 106276 239561 246231 36674 307088 95722 79078 297222 185345 160919 197541 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 272374 247893 274468 215000 269527 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 67 87 753 96 713 144771 139921 80 68 134 148757 113979 107677 122349 59 96990 59 154187 110 117 101 136135 63 568 485 84 72 81 74184 264 166 94 66 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 56 152 69 211 262 198 93 97 241 104 112 75 112 61 84 56 86 79 110 59 145 152 121 94 85 149 94 78 118 82 211 169 69 216 95 76 108 118 119 166 65 65 87 72 120 100 94 300 76 246 52 95 90 100 62 107 199 89 54 63 64 75 149 98 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 1231 487 85 100 82 61 122 55 105 61 72 94 107 127 794 194 66 418 81 79 149 89 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 3552 2721 3712 4194 2576 2023 1444 6745 5715 7086 3959 5904 3186 1229 3402 927 3010 1415 4393 4436 4211 3655 1986 1856 1775 15471 1030 4278 2364 825 9194 10875 2451 2263 1253 1654 4201 2091 2471 2004 5824 6532 1972 3512 5357 4487 1898 6569 2398 9993 2383 2051 5327 6342 2720 4192 1263 4109 635 1835 557 1662 5608 767 2002 2897 4361 6681 5416 3930 3528 888 6116 3002 3579 3249 2527 3672 2016 5377 972 3976 3145 1159 3666 8140 10825 3313 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 163 227 221 211 283 132 69 68 317 175 175 79 58 209 114 102 140 108 198 139 235 184 177 104 222 146 149 265 153 164 90 185 348 308 137 150 197 214 142 141 151 306 271 128 154 201 220 140 211 115 152 172 69 259 242 123 160 189 200 62 214 178 96 93 153 88 149 198 122 180 150 197 213 139 157 198 176 214 153 132 154 167 160 236 149 169 187 242 203 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 1870 2095 6060 2663 17823 2543 14525 18272 89891 60975 33945 48737 3086 879 20639 1403 3113 2817 565 829 691 708 3652 1401 12632 92521 1163 5653 2682 2083 15999 2747 2080 2806 1464 2061 4249 562 14878 17184 6584 652 1838 599 55613 32009 2524 26881 1510 79801 4423 1922 6605 63304 2576 687 1063 2434 1484 4177 12450 20799 594 1407 1433 3702 1501 1586 19964 7817 4389 8548 835 2078 72171 1457 517 2785 3586 1013 1788 1619 4106 2428 1489 42313 50797 2761 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 176 206 166 369 1159 1065 249 278 535 395 277 327 156 345 259 1038 721 505 105 83 364 147 555 198 1600 1230 253 1229 927 220 171 259 502 98 251 116 595 1347 321 881 431 271 464 90 256 323 256 480 738 788 130 392 194 224 549 691 58 309 757 112 444 711 935 435 258 188 268 59 849 296 365 659 106 108 203 220 148 604 919 346 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 977 1406 4149 1198 13448 1647 10510 13219 71537 48324 31914 37681 1713 678 14873 887 1944 2063 238 276 215 479 2747 529 10025 69648 663 4255 2034 1359 10934 1512 1510 1843 1074 1057 2223 330 11135 13577 4167 315 1484 159 46751 23148 1542 21663 970 60843 3558 1080 4162 47032 1902 338 545 1591 851 2537 8496 15084 261 1033 1049 2307 938 1084 14889 6308 2924 6636 202 1218 60715 869 202 1811 2851 381 1116 1105 2485 1399 1012 32438 38560 1836 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 792 309 676 885 86224 393 74140 1070 798 1107 418 1277 595 231 801 177 554 251 359 776 637 522 256 408 311 2095 202 923 454 196 1539 1719 360 404 477 385 833 365 553 361 751 702 266 577 713 977 398 1047 451 1726 451 645 642 970 391 708 198 566 152 337 61326 102593 934 301 328 531 599 1267 946 512 512 43737 1111 704 384 489 429 681 271 1040 172 805 622 217 340 1033 1523 494 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 259 211 472 441 56537 40261 934 1163 884 767 1326 318 99 753 95 331 263 402 270 373 180 130 174 423 1319 99 175 961 377 122 494 74 435 506 157 556 671 583 185 127 254 824 1059 229 624 182 844 221 287 661 1858 155 149 276 102 446 44356 63597 320 252 419 107 307 780 331 496 28307 543 313 1056 230 99 291 355 162 145 334 349 148 300 1286 1707 289 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 4310 4585 10249 6215 70126 3914 46498 28628 145084 105873 34008 89595 3577 1873 35101 1930 3432 4305 1762 1466 1286 4234 4500 4202 16200 148571 1184 7969 4196 2173 22699 6138 5498 2663 1566 3379 6378 4143 23044 18408 13081 1951 3403 732 71974 46844 3217 36705 5794 129336 5100 2241 14341 87633 6119 1612 1058 5085 1698 11449 46711 76695 1109 3952 6716 5766 2829 8364 30186 8237 10720 31989 1603 2787 88228 3222 1358 2971 6801 1586 3319 9471 7388 4340 7784 69784 76863 5836 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 819 434 1509 2365 4182 5182 1887 1209 33200 31141 2649 20749 866 1767 908 1017 1108 681 746 1398 13269 5708 802 6476 4344 1461 5749 968 999 871 1051 3165 14172 16753 4731 1407 944 33844 26041 1335 10508 1503 3901 792 3185 30422 1059 951 2525 1203 2455 1420 3585 872 629 287 15377 5852 4053 2092 1050 1572 708 444 1453 2593 1344 984 1205 1040 23694 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 4021 589 290 218 168 319 819 70 219 381 4092 5483 416 2410 2549 54 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 94 78 140 173 125 90 88 69 199 159 85 151 100 153 152 155 88 66 394 175 66 172 87 146 178 303 64 86 74 194 174 547 161 88 56 459 65 112 67 65 216 228 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 107 157 1185 171 1288 86 1654 349 2114 1151 7078 1517 543 526 283 114 334 394 116 99 770 119 2031 1331 137 322 214 433 294 87 905 715 559 237 237 113 713 4278 268 1863 144 1677 1497 197 1020 130 856 1012 610 404 1931 786 62 269 190 212 420 670 686 95 266 798 240 59 222 490 410 358 341 316 208 8341 162 373 524 92 317 139 237 150 136 1073 1187 321 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 621 583 1154 814 8676 509 5750 3943 17910 13632 3959 12151 463 213 5224 245 422 469 160 199 144 638 584 566 2069 18352 151 890 491 276 3058 825 757 251 199 436 861 637 3246 2264 1578 183 390 86 10233 6698 408 4766 969 15750 513 214 1887 11265 757 191 90 584 263 1583 5942 9188 139 305 858 751 340 1077 4202 919 1325 4111 130 356 10131 358 154 340 767 195 460 1433 1053 608 1104 8798 9692 624 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 61 65 65 69 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 85 110 314 139 1245 246 1549 230 187 766 161 57 139 117 70 151 147 92 73 115 112 171 158 237 212 82 214 148 87 166 315 62 159 74 157 359 191 189 142 195 312 215 66 78 107 262 282 224 274 101 66 104 103 69 168 1530 1308 206 388 110 111 147 203 142 124 152 591 218 93 486 87 149 140 188 118 73 97 139 125 78 241 136 104 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 132 190 241 223 6315 166 4188 217 298 243 232 249 153 214 117 98 592 267 167 69 110 196 62 541 316 205 90 227 1206 80 122 400 85 85 54 502 1178 173 349 231 71 345 264 131 103 397 216 606 164 624 58 210 4121 6997 200 99 92 434 175 166 429 492 2944 175 96 192 181 898 112 259 251 101 153 164 138 99 161 255 234 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 418 111 263 142 464 331 939 560 3813 475 104 111 309 137 217 82 83 90 312 633 907 60 319 157 166 319 170 302 199 52 230 1273 166 371 897 429 626 57 530 358 140 147 920 192 69 114 481 96 113 96 114 207 304 297 155 100 65 3568 126 256 98 177 145 75 526 685 64 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 87 312 587 210 663 165 740 437 3425 383 198 71 95 54 157 201 291 757 554 86 288 138 201 143 96 97 234 308 57 72 221 1368 87 259 696 451 73 419 122 366 387 184 119 757 141 107 119 231 148 112 294 722 276 61 73 125 253 202 74 251 87 3167 103 199 105 142 116 94 71 359 468 160 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 196 205 706 306 416 401 285 251 256 442 331 161 86 173 143 300 104 252 167 97 229 195 501 128 112 328 208 210 328 298 105 126 194 298 252 70 274 238 318 327 313 74 348 236 226 239 426 171 84 197 59 431 632 367 148 174 85 219 254 170 171 254 495 209 362 334 268 405 209 111 150 287 96 396 458 234 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 9312 25217 22637 15148 7145 68079 7435 89583 97689 68195 62032 17885 26216 1322 12735 10726 17742 31418 71562 20307 12535 14278 10124 10667 7718 140931 8361 108168 68200 18891 94540 75044 4167 9416 35132 8964 23574 12424 12737 10661 48557 62694 4818 13570 71753 19988 15803 78990 2539 79679 47963 9531 60343 56048 2908 41976 6292 38935 11798 22636 2380 7884 18209 57910 2153 9126 61767 32673 28283 56179 43672 2229 20357 8419 85918 32296 44579 11567 41260 18900 4894 17440 11213 9330 29739 45228 71342 43604 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 397 109 125 328 127 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 266 469 117 419 939 596 248 187 191 294 134 217 280 531 422 2505 634 478 87 132 284 119 327 336 1144 819 383 677 2128 74 200 174 249 102 177 101 192 4607 204 492 268 639 197 73 166 55 224 197 344 1843 116 1197 63 363 226 77 374 368 267 1847 91 354 363 265 188 170 89 608 3667 235 124 691 141 235 262 257 174 388 564 478 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 104 505 137 707 279 405 163 228 195 645 223 152 66 128 100 860 103 137 99 83 89 379 272 62 116 92 193 253 160 113 133 98 273 227 1842 290 194 385 202 296 323 416 210 251 250 103 803 90 97 510 158 292 90 139 147 779 105 122 156 240 110 382 126 387 65 1642 215 188 126 79 148 198 102 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 1402 1510 3927 1987 1174 6243 987 1133 1156 695 5539 1249 2697 377 548 846 1732 2227 1493 2273 1489 597 2505 1917 1318 1432 1054 9720 5941 2268 1296 1267 698 1386 2875 928 1925 975 545 1438 1300 1392 903 2810 6877 965 1060 2143 285 766 3515 2077 1420 1132 836 1980 1845 1471 2165 1825 340 1421 2248 6595 981 879 3446 945 1206 2937 1738 397 3316 855 1840 1691 2520 2098 1291 1957 1954 1787 2341 1902 744 929 1250 2073 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 195 296 251 275 82 75 202 177 144 172 87 246 60 127 357 413 165 204 61 188 328 77 157 107 123 206 377 87 163 99 209 84 74 118 210 470 195 214 87 134 303 133 288 77 193 184 367 250 104 169 92 105 270 144 403 83 185 296 250 327 79 197 221 293 175 271 192 114 202 275 117 105 130 297 255 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 470 303 131 100 404 62 138 100 72 91 137 105 86 182 233 106 80 457 132 149 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 801 689 977 1329 1129 74 1545 2620 2128 1228 1600 778 156 1029 341 731 730 1964 2388 1598 397 425 830 579 4199 375 1765 1011 510 1558 2073 400 942 362 1156 1555 399 833 714 1511 2369 378 1264 1680 1424 466 2597 433 2257 774 1026 1220 1477 486 1415 440 1004 437 1181 1847 548 431 1359 1714 939 1025 1640 1422 1573 1055 1916 653 1435 1346 914 2362 475 725 966 799 700 1263 1812 827 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 14452 33981 13865 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 225 1000 340 298 1934 2420 1728 1477 3881 365 276 229 187 344 1155 1401 506 341 679 185 197 232 2613 167 3138 2120 370 2553 1523 84 240 1923 125 308 688 267 272 2164 1460 97 384 3470 356 278 1858 1460 1991 236 1765 2599 67 1079 174 1421 270 271 455 1996 214 1397 1494 1553 1900 2002 493 162 1721 1175 1243 208 1444 457 157 1032 256 205 899 1749 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 2721 3066 2843 4145 2532 2945 1483 3803 2778 2109 2048 2389 1490 142 2058 1209 1391 2268 7512 4439 3299 964 1203 2815 524 5791 744 4452 2186 1032 4805 7357 276 875 708 1399 4456 1277 990 698 3677 10151 225 2226 2784 1901 1676 3020 505 2311 1262 955 3510 2419 337 4240 680 3168 1040 2572 2335 2626 2619 926 360 1495 5413 1392 3009 3363 3751 1237 2177 1474 1466 2723 4925 1292 2063 4921 998 2890 3316 1791 1505 2412 4566 2830 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 151 233 318 247 108 290 57 366 330 292 505 281 288 124 180 101 211 305 1181 534 431 84 119 155 185 457 88 432 321 178 400 684 378 191 344 125 245 186 112 256 399 1835 290 564 418 272 145 302 237 270 416 175 354 378 389 1035 93 265 142 178 1049 489 250 600 116 1060 153 292 369 345 99 721 73 368 258 1561 134 283 614 149 361 207 129 171 275 419 305 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 61 65 166 283 117 82 185 77 60 82 73 146 196 124 76 71 79 62 114 77 82 119 98 163 68 115 125 73 76 73 85 143 102 79 146 112 75 90 62 56 90 75 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 915 662 1190 477 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 56 119 445 109 94 83 100 69 61 65 69 57 76 62 73 61 95 96 74 91 71 69 79 69 140 502 333 59 76 124 76 62 132 95 103 68 112 76 69 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 90 85 122 103 80 101 51 68 187 81 81 55 126 98 83 58 90 84 122 92 136 122 104 63 70 75 77 60 96 158 67 94 74 83 149 62 97 66 86 75 96 67 61 84 96 75 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 4950 3434 1353 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 96 129 107 310 455 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 1883 2449 6957 5158 10489 3390 3386 5436 3023 3610 2097 6518 1244 1146 5540 2129 1369 2532 1630 5418 4012 3413 2782 2954 1519 5391 1740 3050 6483 4150 6348 2038 3732 5470 3431 3068 3680 4347 2203 6397 2577 1980 4842 4900 5728 3715 4993 5444 6400 3756 4288 1428 3237 3824 6545 2371 3619 2772 3526 3569 4104 4183 2231 4248 3348 5696 8601 4179 3288 1938 3861 2768 3146 2010 5496 2795 2886 4630 1871 4046 1993 1077 2150 4256 2014 2751 2956 748 3574 4377 2641 3339 6188 2305 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 128 522 89 316 226 58 955 627 75 470 368 82 233 103 145 399 353 208 57 312 203 186 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 242 185 210 495 87 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 148 264 99 58 66 233 244 72 156 161 268 76 150 122 354 92 166 217 73 144 65 93 120 890 73 127 95 153 101 63 69 376 63 477 81 186 66 110 630 210 67 75 63 89 636 77 120 126 58 285 372 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 149306 233302 318417 309022 241138 79547 222202 117611 126925 84230 120087 84763 66462 6957 55755 18823 48817 284396 99180 72526 44039 25153 113329 71614 37230 190322 21408 147540 66384 39406 126676 82202 17397 45395 296554 37554 105911 23477 36529 54357 111947 97861 22985 60154 119361 78802 33014 101957 9281 121299 86729 46774 83378 95388 13948 52504 41894 318973 29323 68340 78919 292096 52810 61275 12223 44717 66186 72658 55852 104218 76751 228519 65733 33044 111922 308010 50952 52868 68040 64249 140541 29011 236843 57020 96207 86592 129193 310021 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 137 169 75 65 64 132 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 1088 1114 1679 1934 748 690 261 3510 2895 2467 1758 2484 734 181 1848 396 977 1054 1086 1064 908 643 628 658 956 4591 403 1300 731 506 3333 1984 496 916 339 1146 1296 622 1255 1099 1834 1204 347 809 2681 2266 707 2692 535 2732 651 860 1599 2805 459 789 297 1601 409 1000 870 521 872 366 532 1266 842 1432 2152 950 1471 218 1215 1039 2114 1172 665 1028 887 1159 657 1340 1481 583 1134 2491 4034 1397 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 81 62 58 111 79 89 88 64 172 75 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 255 262 208 476 179 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 63 73 84 77 68 214 143 128 119 105 72 98 74 95 71 58 209 111 51 67 241 149 79 62 61 113 97 138 117 58 149 126 83 118 159 69 128 107 68 79 111 77 79 84 168 203 123 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 99 92 282 147 139 276 704 498 113 211 105 98 81 84 84 79 892 55 158 50 222 164 57 213 108 78 55 84 71 99 86 179 100 403 122 686 54 54 130 155 65 79 153 77 172 130 72 101 150 97 121 67 80 446 140 71 89 55 127 74 114 92 68 121 138 126 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 94 66 150 85 156 150 292 790 587 193 179 83 95 64 135 935 191 188 91 71 65 89 139 149 78 61 397 107 809 101 116 69 84 87 143 135 133 99 66 68 95 95 61 413 98 58 73 95 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 68 156 101 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 499 423 845 1416 397 2586 261 3977 6337 5105 4127 2108 968 1809 453 1317 710 5370 4160 3200 464 922 1061 9584 528 4349 2667 933 3913 5112 3923 674 3581 756 994 1378 2689 5999 4096 4170 2120 783 6769 5366 1489 4400 2313 3669 4089 534 871 853 1278 311 563 3537 2274 3571 4737 2386 2121 2211 228 5009 3390 6168 567 4104 4245 1658 4277 462 915 412 3008 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 25810 19920 50082 77343 151 40107 69550 300978 254919 84085 35184 23476 28979 6579 20397 39298 266674 194672 135627 58 22029 35876 15362 343514 7335 78224 43025 12461 68210 252660 178566 34582 154297 9945 15345 22746 111653 299885 189457 75399 33702 11367 316735 247178 36260 186339 105463 65476 183989 16568 48649 11925 50918 154545 35718 84 142560 243253 57 37855 62640 73948 248802 143282 278689 31714 182211 193149 76619 195133 23375 53593 5472 59 49464 81611 61349 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 137 122 122 470 209 216 89 107 169 83 128 88 63 87 168 183 387 223 166 148 71 55 394 62 264 92 62 131 71 52 343 481 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 98 184 161 97 587 64 854 672 550 3282 1726 226 1540 108 312 126 883 557 433 70 75 152 746 937 119 1006 620 211 848 895 63 399 139 312 278 829 1189 404 948 516 2999 1620 207 665 527 346 381 393 2308 65 603 157 171 225 233 121 522 572 331 713 152 1635 491 420 597 293 669 92 628 742 326 559 83 98 169 137 154 2021 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 107 57 73 305 121 66 205 108 100 75 128 100 188 185 108 299 110 67 84 64 116 105 89 290 68 159 132 77 144 226 77 86 63 62 76 132 122 123 95 128 66 61 66 87 56 196 218 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 223 214 550 270 170 1570 810 2518 269 372 615 408 199 421 233 564 600 189 209 99 129 111 161 181 640 263 2675 2470 456 2302 446 98 446 176 213 190 221 260 862 431 105 524 414 459 370 498 669 113 402 490 329 84 460 222 98 115 2578 295 1479 101 221 348 384 540 1013 1741 191 149 404 524 465 118 579 240 147 375 269 111 143 323 534 548 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 734 1084 779 649 1161 593 215 448 145 389 468 345 238 93 313 1393 163 1263 808 257 1106 452 456 417 175 297 440 296 520 369 1185 533 212 1009 651 362 506 298 1029 342 159 243 148 318 592 408 385 641 415 339 468 435 744 380 543 156 412 102 840 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 123 116 115 96 163 110 94 100 256 101 248 343 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 100 1059 168 467 115 80 83 246 79 80 94 68 80 77 127 102 120 138 82 126 67 76 100 56 73 58 179 231 148 71 65 107 155 77 89 186 113 61 725 784 74 81 72 88 163 1099 141 66 117 61 74 64 94 54 109 191 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 61 161 130 80 258 98 395 275 259 965 487 94 354 83 224 214 200 100 51 110 77 201 547 106 563 291 145 377 178 64 216 83 172 157 196 325 192 249 91 209 832 487 87 365 233 134 140 149 724 86 163 108 113 152 90 124 166 203 179 164 82 469 188 160 154 148 320 58 149 231 122 131 57 82 80 565 902 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 74 62 52 65 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 94 89 432 88 55 136 110 127 129 63 88 79 123 146 102 73 97 74 83 54 67 89 70 151 69 93 99 79 61 115 85 108 131 173 81 77 78 436 86 73 67 78 148 143 91 88 52 65 82 64 124 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 89 215 128 198 209 93 140 110 185 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 671 1043 817 650 1349 707 207 549 157 365 714 534 403 97 327 1417 138 1098 708 249 986 657 510 469 235 324 465 405 814 449 1265 671 216 928 651 342 503 303 1154 542 103 257 214 458 540 434 563 710 391 360 582 377 792 510 527 197 492 154 901 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 366 67 524 318 265 851 411 104 356 183 355 266 158 209 549 91 628 418 158 498 328 183 162 132 213 296 226 420 222 815 372 101 400 225 172 180 165 698 296 77 115 122 68 208 323 192 285 456 240 193 309 170 278 297 209 100 278 65 582 857 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 3005 2963 10284 7631 11679 4189 5567 6248 3528 4570 3946 8679 1172 1062 6737 3553 1503 3596 1833 6933 5638 5681 5571 5046 2246 7810 2923 3957 8554 5746 9125 3034 4542 6810 7467 5442 5021 5925 3780 9099 4797 2447 5964 5958 7528 6304 6416 5721 8757 4772 5052 1463 4904 4699 9608 2722 4907 3439 6157 6288 5249 5953 2372 5035 3977 6742 11068 5830 3495 3729 5753 6379 5380 3051 6928 3562 2947 5940 3211 4897 3004 972 5187 5598 3283 5348 4163 2370 5519 5579 3642 4032 7590 3819 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 89 63 128 155 81 304 81 268 172 152 218 139 104 130 88 121 170 82 73 65 299 524 267 88 236 176 111 65 109 94 64 134 154 87 247 125 90 189 190 127 122 109 140 132 66 99 85 154 285 95 107 100 162 153 129 95 172 134 183 90 144 56 76 117 120 177 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 535 839 303 294 894 448 101 288 151 216 160 87 82 211 490 118 920 571 127 763 142 120 173 116 179 270 222 177 76 951 398 107 320 259 269 122 156 810 114 138 84 82 455 85 153 490 304 252 103 79 328 118 128 57 73 70 694 918 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 86 184 200 155 561 849 361 332 344 226 167 168 107 256 187 315 227 168 82 149 104 512 130 944 684 221 814 345 122 157 123 279 107 144 357 350 152 289 203 170 372 269 293 158 363 288 227 142 189 166 244 201 502 70 173 259 181 209 329 335 173 100 340 173 290 181 264 189 133 150 144 131 252 353 230 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 327 123 135 269 78 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 1877 184216 1220 236821 215082 171404 259789 185789 58741 161881 28225 100445 146873 98812 67768 24865 82700 260024 33189 236715 203097 56754 243630 135833 100644 93140 62816 82022 129870 115244 163627 89514 244531 186966 53232 244002 161245 91860 114492 82130 242980 99602 21151 57357 50824 1083 1933 78702 164773 81786 117569 210288 139207 111527 770 125902 82969 202864 104487 113566 42889 96803 493 83 32505 247943 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 24696 42849 25476 20482 98829 36752 6066 27320 3069 10829 14562 9630 6436 2646 14155 54204 3499 50967 27020 5763 43717 13249 10621 9557 6258 13158 21566 12683 17806 8476 90822 33894 5200 32582 20625 10049 11974 8269 77009 10010 1936 5424 4600 8422 20003 8878 12053 43198 15330 11628 13031 9397 23844 10135 12000 4270 10633 2922 55629 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 347 358 918 730 347 398 93 539 495 600 79 366 525 836 99 449 620 412 811 817 413 331 577 250 672 394 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 1485 2562 1870 1463 19079 7610 398 6704 235 744 1114 704 469 223 3150 3202 308 2967 1717 477 2525 980 770 612 3133 4823 759 1221 719 16676 7826 430 2154 1254 659 848 650 13866 784 144 464 358 610 1339 715 871 8613 1014 815 889 575 1664 752 853 343 678 186 11894 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 66 438 433 5104 2681 270 97 228 121 244 127 490 76 109 221 147 169 2831 5252 93 89 2365 189 135 437 256 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 95 50 174 61 80 76 136 95 90 55 64 69 128 149 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 71 95 87 72 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 65 61 67 96 55 64 87 91 67 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 58 70 80 334 99 193 195 133 103 151 105 82 202 66 56 132 65 82 76 212 58 185 80 76 130 80 82 225 281 143 74 63 71 64 107 731 1091 80 85 113 81 79 260 66 139 86 64 118 57 115 240 378 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 115 142 89 112 108 70 91 66 102 57 86 117 127 120 81 85 116 77 107 72 84 84 81 88 88 93 106 142 73 138 70 65 69 93 115 83 77 88 156 65 85 73 74 140 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 1597 2966 1149 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 72 68 113 66 244 154 141 88 92 70 60 70 78 80 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 56 63 1598 551 1003 756 756 520 1133 644 244 471 65 394 609 470 312 130 369 1333 152 787 466 294 868 424 90 410 330 307 50 313 378 460 713 62 337 1187 741 184 670 129 473 283 392 406 1042 59 344 102 334 245 1034 1600 257 549 153 306 397 90 537 483 369 565 409 275 698 351 290 127 355 178 55 200 111 1000 1258 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 1254 1208 3762 3298 2057 2659 2874 2465 8843 4536 3069 1379 3042 454 1945 2476 4231 4098 2698 1798 2164 1517 2340 5349 813 4777 1779 1059 3879 3773 2493 1999 1574 1850 3471 2048 2075 4342 4351 4033 3687 4817 5953 4460 933 3699 1489 2059 3370 1952 2917 5229 2265 3094 1577 1607 1438 3097 2264 1425 3070 1365 4442 2472 6026 6166 3414 4634 1350 3423 1649 2291 2743 2660 3553 1491 2897 2259 1866 2266 4766 7992 2165 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 152 214 302 75 77 145 66 63 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 1263 6678 2476 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 139 486 103 80 82 200 262 79 53 112 67 120 67 978 952 128 63 68 91 110 58 180 94 123 75 94 318 125 53 210 98 114 397 446 67 263 259 187 151 55 57 313 218 78 378 63 83 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 252 116 183 302 109 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 97 81 263 135 192 104 228 115 77 67 216 328 172 79 152 60 180 154 111 76 111 116 217 87 312 272 199 288 191 78 70 218 101 93 170 205 211 114 87 169 152 133 200 70 71 67 219 71 62 104 124 177 100 145 167 188 174 128 115 194 168 202 116 67 136 59 98 139 57 267 131 150 84 90 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 299 161 211 279 75 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 86 134 87 53 58 101 53 67 421 72 93 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 112 64 66 103 115 65 58 71 140 97 177 158 59 83 2833 60 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 360 372 695 465 2327 952 168 1026 1877 776 805 1539 808 420 610 167 683 557 1154 943 540 61 256 746 314 1395 231 2003 2018 372 1618 1215 269 487 312 411 641 300 433 950 1391 491 690 1354 657 415 1011 1045 735 893 486 638 1048 813 215 200 319 275 1022 2127 1402 862 149 483 973 575 746 910 1210 120 864 1068 734 340 858 918 374 1406 162 311 426 129 165 945 1426 1173 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 1310 1466 192 215 103 77 647 737 994 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 183 115 120 184 254 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 94 181 107 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 92 421 193 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 767 317 123 511 347 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 129 155 314 279 1039 94 699 151 183 157 163 115 91 120 75 177 174 146 118 160 79 311 150 109 71 138 167 112 151 71 90 91 144 182 127 197 138 213 126 96 101 202 213 111 56 218 119 314 1019 124 90 67 132 146 94 213 165 381 121 79 179 117 118 122 108 155 135 245 57 146 226 233 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 58 103 429 683 70 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 78 971 88 74 58 58 102 94 74 210 73 62 69 83 111 89 74 78 82 53 73 69 63 75 66 806 186 63 118 69 258 98 68 98 92 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 3839 10412 4923 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 647 363 145 147 756 378 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 124 132 221 220 218 381 226 206 343 196 106 135 67 117 193 221 166 128 98 111 85 376 66 406 286 75 349 221 97 166 70 172 80 134 357 248 108 339 164 72 261 172 172 105 223 295 160 73 164 71 90 160 197 117 193 86 228 298 297 136 112 217 143 210 133 165 169 97 97 183 98 262 318 222 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 59 55 91 94 63 82 71 70 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 97 873 226 256 396 121 96 186 237 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 217 267 735 403 105 51 206 61 57 687 96 109 68 106 756 76 59 373 58 178 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 80 66 61 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 799 458 182 337 78 88 54 71 66 104 111 233 64 88 118 74 76 61 87 489 187 453 460 79 185 569 152 94 601 231 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 52 102 89 50 64 70 104 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 68 102 112 75 134 57 95 79 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 1098 130 175 59 81 77 142 94 111 67 57 65 96 67 59 70 136 86 653 78 77 226 77 59 59 54 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 564 368 64 93 1733 922 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 65 67 213 187 356 137 204 610 73 170 71 274 400 294 331 119 74 53 54 238 139 62 465 76 208 97 165 165 408 101 66 242 134 64 226 127 396 205 194 84 97 161 69 90 92 94 64 347 514 119 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 83 106 72 473 117 72 76 71 72 56 56 77 141 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 745 525 1253 1135 101 133 67 647 397 313 331 515 658 70 415 156 396 616 154 239 168 144 538 435 154 612 153 288 316 213 698 319 214 331 265 397 949 301 267 251 1118 288 204 167 375 445 326 315 203 401 299 344 675 432 230 193 190 788 155 545 89 125 258 87 236 490 214 702 328 647 726 271 327 348 661 231 396 454 232 284 1049 863 243 295 363 474 860 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 292 105 200 134 309 232 152 225 103 314 188 65 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 82 160 254 163 84 67 291 65 70 56 155 75 81 118 79 79 59 69 88 165 174 95 109 142 73 97 223 53 89 111 153 116 127 68 76 79 82 91 149 80 121 222 117 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 127 84 105 79 59 83 71 78 65 83 117 56 81 77 95 108 68 76 150 56 51 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 123 114 74 118 66 185 79 79 68 362 127 147 66 90 75 115 189 57 85 89 127 696 78 85 151 234 89 86 107 55 62 77 81 64 140 68 296 72 57 93 67 63 202 58 434 102 94 128 69 70 79 364 72 74 120 123 103 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 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 103895 199913 310758 269198 34820 333327 95 23474 326018 367579 351755 365064 88 310223 160308 31819 242935 57938 228312 303529 317777 230590 120640 217962 161928 91831 126519 284092 68193 293892 351309 125062 313126 268112 91588 151601 304199 119611 258254 228328 115636 203092 319571 248393 122068 139934 358496 293377 110067 351975 53857 367723 306818 208569 296907 360412 73909 350446 98879 354115 95086 154336 23510 49627 174816 307828 68041 174548 268863 327827 287786 353729 324443 17444 222725 113658 356924 260027 275718 193764 259004 189155 88603 303536 232135 126435 345387 314932 351469 305928 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 288790 220918 234492 276469 188681 142292 199288 210269 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 79 80 50 53 100 72 70 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 67 86 68 233 331 84 93 100 122 160 96 78 70 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 106 90 65 92 82 96 68 87 59 56 96 104 84 91 72 76 121 72 83 77 103 56 81 254 91 65 65 53 51 54 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 94 80 66 138 112 85 90 76 140 60 65 78 71 99 65 90 53 73 65 117 53 59 85 65 56 120 114 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 374 209 830 195 138 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 109 103 94 65 105 82 66 66 93 97 106 77 58 105 67 63 80 114 120 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 61 63 68 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 101 78 65 60 174 206 595 594 60 96 151 138 2212 1142 1195 51 62 669 109 91 188 80 407 4645 349 502 120 2094 1155 97 137 782 127 694 243 61 4842 75 121 134 1042 99 354 2771 2719 356 1048 3809 623 59 938 151 79 151 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 196 94 255 233 65 127 72 149 72 50 65 64 101 61 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 72 61 281 52 121 169 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 269 197 57 134 67 706 212 223 94 72 192 149 912 458 330 81 272 132 220 149 1046 184 205 113 68 65 934 446 95 61 115 245 262 68 124 64 1426 53 101 69 1868 591 441 126 163 754 95 79 603 1142 314 402 751 384 63 358 153 66 96 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 98 213 140 335 190 231 67 141 147 249 114 110 231 93 70 129 98 166 81 155 216 110 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 70 71 86 83 66 92 61 2813 59 64 52 66 91 64 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 85 85 71 72 52 101 71 62 74 71 83 59 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 61 163 69 9603 101 6571 157 75 174 172 52 115 230 209 153 205 251 90 94 175 182 101 177 78 143 115 61 67 183 94 127 4960 20277 61 129 217 134 171 157 7802 130 63 117 64 172 71 157 104 240 141 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 404 672 935 706 25118 1139 16269 2102 2572 2297 689 406 328 299 273 200 551 1065 1695 1072 578 465 702 95 190 4224 183 2533 1312 305 2129 1478 706 842 904 761 326 523 175 290 1206 1692 960 974 872 257 255 2269 441 2336 872 891 756 577 597 1330 183 1235 310 293 16487 43650 527 1008 573 828 1482 1465 418 1120 1272 13865 954 699 2717 763 1279 1182 749 903 386 510 685 206 924 486 718 1194 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 66 298 113 95 409 291 190 518 284 335 3752 163 83 73 347 1504 590 340 207 512 681 318 521 1822 217 192 179 82 265 1874 468 3884 249 374 281 135 212 3389 1156 492 413 111 423 247 79 1343 218 1401 329 242 655 338 551 1156 71 124 517 164 79 150 2153 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 104 185 226 198 115 97 286 169 223 69 160 57 72 139 116 103 113 90 213 61 113 125 103 217 140 108 104 323 102 136 146 60 242 116 106 85 86 108 135 84 86 103 118 130 73 136 137 161 151 123 131 65 120 84 162 66 165 116 62 108 81 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 1276 5242 2058 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 272 69 200 168 112 175 200 385 171 232 179 111 113 140 348 168 191 174 217 100 93 141 167 132 517 139 98 73 154 130 292 149 123 125 179 635 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 67 67 162 63 117 176 109 103 255 251 217 316 98 97 68 69 114 70 143 233 169 181 95 217 124 96 169 155 78 54 197 191 69 71 100 97 200 84 65 93 199 154 154 170 72 89 99 76 60 218 80 92 147 274 135 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 59 100 61 55 76 74 52 91 50 137 102 69 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 105 86 132 121 126 103 181 340 57 84 129 154 78 131 67 197 262 52 54 185 170 64 137 99 71 200 139 77 80 272 312 107 171 54 151 236 105 185 282 61 114 266 143 219 174 88 99 152 101 85 95 75 195 168 174 272 195 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 91 50 71 80 75 83 57 63 60 64 58 70 74 65 105 176 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 193 91 217 111 78 131 57 188 266 178 95 99 62 159 215 108 214 161 99 59 270 207 202 86 192 85 84 72 212 110 200 119 96 102 85 205 78 216 144 92 95 80 81 153 74 89 60 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 72 111 64 105 67 100 143 58 75 76 156 104 62 76 61 93 63 101 82 65 112 141 58 136 103 58 242 99 81 58 125 57 94 194 203 125 93 198 78 54 91 219 258 60 71 127 121 78 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 6743 3361 173 102 128 175 54 3235 8601 72 68 2771 69 113 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 102 72 167 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 67 115 101 131 95 158 57 80 140 56 164 80 130 72 122 92 79 137 117 120 154 121 63 161 111 137 60 107 84 68 134 103 101 56 98 57 51 92 154 113 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 1536 501 199 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 69 78 92 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 15617 66226 22767 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 73 71 124 66 97 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 173 275 69 152 259 98 74 62 164 116 163 63 202 155 118 90 133 119 99 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 64 117 71 71 60 100 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 5129 2800 78 63 69 67 70 83 72 69 79 78 65 77 2693 11635 64 69 3860 62 59 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 84 60 86 72 102 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 184 88 73 146 92 89 475 70 127 337 216 73 65 193 197 171 155 393 98 117 69 102 409 170 516 119 120 109 114 117 442 242 79 76 151 307 184 193 183 231 125 148 230 69 143 305 444 145 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 89 77 68 175 97 79 85 77 65 119 67 154 92 126 172 110 87 259 131 90 65 91 85 81 211 62 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 83 282 174 121 367 78 242 239 56 162 111 162 93 223 112 87 516 341 315 188 113 99 92 161 102 185 125 187 169 94 64 103 203 142 123 190 134 127 88 174 87 111 256 83 65 147 60 299 154 97 80 198 176 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 85 59 65 76 50 147 175 53 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 274 203 808 680 105 300 246 262 856 342 161 319 132 266 450 450 203 410 80 174 456 176 171 267 402 120 226 227 209 224 256 279 191 512 223 355 793 605 232 76 279 111 280 109 623 92 301 132 394 131 285 120 117 250 307 97 426 285 130 415 218 280 365 229 243 121 404 245 55 466 148 132 635 809 239 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 138 99 56 64 62 100 59 62 67 97 107 62 96 62 68 75 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 120 78 78 81 57 62 79 62 88 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 495 223 1947 1165 210 901 360 586 2249 2799 499 637 1592 107 414 1143 1078 2633 548 576 760 363 361 1279 176 1251 642 179 873 1409 1748 453 562 622 1073 1120 627 1822 1083 2257 2463 1651 1925 1910 360 448 1142 617 474 711 442 1624 1585 1159 276 821 103 260 1640 181 1335 569 982 2784 1333 1275 1007 2318 522 493 875 1319 852 410 2730 157 1465 858 301 781 833 2284 1223 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 838 314 380 1473 62 557 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 88 121 175 97 84 78 76 59 71 62 105 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 82 85 214 64 178 175 78 107 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 81 87 167 80 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 389 257 2709 1179 14083 504 3401 2100 532 870 7998 1852 649 1076 158 714 656 2467 2871 534 189 431 296 275 1898 81 2974 1345 149 1335 4157 194 273 392 567 477 313 572 733 653 4551 375 1952 6785 991 276 764 179 1143 235 410 217 6806 94 2870 208 1006 120 163 5189 25823 1770 373 147 500 2819 808 3388 1029 634 7653 2449 526 860 1078 3754 649 202 3904 183 360 477 145 282 2560 5373 891 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 77 146 98 94 92 74 85 122 59 141 76 123 147 126 743 105 325 60 82 381 209 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 70 122 78 52 84 83 60 64 124 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 81 68 59 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 126 155 170 178 139 117 108 190 129 116 161 108 136 191 132 139 88 108 121 134 144 67 125 161 135 112 128 166 127 152 113 131 137 143 99 139 146 137 143 128 99 139 153 193 115 196 164 160 100 130 105 168 132 175 135 147 163 87 160 109 138 108 124 106 95 64 118 130 86 99 158 113 127 140 161 96 66 112 263 91 103 137 161 107 149 118 138 120 133 147 82 147 135 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 86 74 133 87 323 123 75 117 144 80 101 152 73 74 133 110 78 123 64 78 99 64 69 75 60 73 66 103 77 142 70 110 189 96 80 97 166 136 71 82 62 95 217 79 83 188 89 94 147 80 72 87 166 113 108 61 82 106 129 74 176 195 362 63 75 77 101 81 124 81 114 241 93 88 73 143 69 62 63 79 65 127 64 193 78 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 78 73 62 69 66 61 55 63 61 82 58 62 74 76 64 73 81 62 70 60 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 201 68 64 85 101 78 131 71 96 67 80 63 90 77 101 149 98 74 59 74 164 97 82 237 220 96 69 66 77 69 74 125 92 82 128 90 125 61 176 64 62 124 100 64 68 65 175 89 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 54 67 59 1137 198 71 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 575 402 745 839 766 380 549 2131 92 163 262 333 512 534 789 561 576 700 541 850 424 134 753 415 351 614 533 401 100 489 99 303 595 173 242 837 617 423 491 721 435 507 545 554 108 777 867 349 634 473 212 443 250 592 680 606 452 287 478 150 830 628 516 644 477 603 1056 677 234 490 584 122 761 439 483 377 1777 497 523 228 477 508 159 649 509 766 421 547 522 526 469 387 329 466 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 65 85 154 55538 117 55788 69 84 107 119 128 115 78 109 97 62 80 71 130 63 229 121 69 103 52 131 159 72 163 85 137 41374 75742 124 103 58213 167 89 59 127 119 65 73 61 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 96 96 95 86 89 88 126 146 159 122 65 105 83 71 75 67 70 96 97 136 107 67 65 104 86 141 80 133 83 91 165 110 93 88 107 92 80 73 106 101 122 81 137 93 84 108 67 104 136 90 129 130 86 113 205 88 92 67 126 76 118 83 95 103 84 80 121 87 68 61 139 64 172 111 97 100 70 107 56 119 114 73 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 121 207 209 178 1041 104 403 624 246 264 155 297 485 87 161 281 169 142 65 97 175 160 86 77 76 254 442 259 229 307 295 242 155 254 135 72 133 240 309 293 101 132 239 104 176 96 70 267 207 100 243 166 195 421 256 558 138 327 280 137 124 215 362 168 550 680 1395 364 169 637 378 179 149 200 134 580 132 159 352 188 214 312 428 212 99 227 235 317 355 114 267 230 283 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 2196 2048 6051 5285 5592 3140 6880 3624 2252 1872 1139 3050 6815 6542 3978 3478 7530 3569 5730 5750 3256 3263 5490 2865 2651 6099 6813 4065 1081 5739 3887 3493 8367 1049 617 5656 5949 3266 6319 5938 2787 3199 3487 2598 3071 7510 6218 2971 4791 4229 2160 4759 731 4057 6754 5402 2172 2188 4234 2100 7616 2452 5594 9912 7053 4050 7467 4258 5276 8671 4001 2435 3163 1590 3375 4112 5228 1721 3604 2964 1959 5618 3051 4310 3615 4912 6031 2432 3764 6535 4000 1120 1509 2488 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 84 119 243 93 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 58 56 76 85 69 70 52 84 73 75 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 94 84 94 64 69 52 86 61 77 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 531 471 652 346 604 332 986 712 364 287 283 388 843 840 346 530 448 498 658 338 623 300 263 478 649 656 510 483 369 732 340 347 502 361 372 775 510 415 410 283 1168 348 569 403 365 466 334 412 303 630 350 493 305 479 323 812 330 288 749 320 620 455 740 309 478 733 396 630 337 1307 600 308 436 522 515 388 785 654 457 355 639 694 278 638 514 268 448 830 490 423 385 362 349 346 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 67 67 217 254 64 66 88 89 84 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 244 206 103 370 587 837 93 97 154 174 162 463 395 238 163 104 209 122 186 172 144 889 615 258 841 268 311 112 179 54 165 157 479 256 493 152 252 145 372 113 301 224 305 189 103 178 263 165 141 592 408 61 261 664 364 340 185 100 235 134 67 174 162 156 425 161 75 450 473 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 449 227 61 67 61 76 80 69 59 60 65 77 62 69 90 69 171 365 81 71 195 63 88 69 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 469 355 786 806 403 317 446 314 345 455 375 304 398 372 743 512 552 583 448 595 318 285 641 534 308 614 611 565 269 547 377 402 527 390 263 643 654 353 573 722 289 504 630 520 268 702 604 310 680 441 403 424 521 521 701 379 432 338 504 278 611 395 348 625 596 299 502 572 444 621 535 305 339 332 408 458 339 597 634 518 258 323 260 568 423 613 432 251 591 575 342 296 235 378 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 160 1563 92 2030 2068 2873 982 203 144 90 67 2475 109 71 3020 2408 1809 2022 3028 132 110 80 96 85 94 92 206 2826 84 101 1033 134 66 1775 1757 265 114 136 1323 2012 144 138 72 1202 72 63 2664 94 385 204 460 86 125 61 2647 2696 81 168 98 93 487 692 209 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 52 87 94 65 96 91 57 60 94 89 87 84 62 71 68 84 69 95 131 75 69 89 70 72 94 109 71 67 106 95 72 72 114 68 72 110 73 78 80 112 66 60 78 107 86 93 86 122 88 82 142 65 96 107 80 57 106 81 97 137 62 79 82 119 61 72 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 87 82 83 76 66 66 134 70 52 75 64 57 60 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 64 74 66 101 69 59 116 63 70 73 84 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 509 196 674 738 216 441 161 179 308 320 241 311 208 153 676 686 348 595 413 685 247 191 540 359 182 417 670 367 323 404 261 410 498 299 424 634 512 277 532 639 183 393 449 662 180 663 559 400 430 536 448 451 567 783 534 175 587 295 446 217 594 399 166 387 620 311 262 457 287 478 662 170 364 315 342 559 241 453 564 358 251 174 258 722 515 581 336 278 578 442 161 233 240 284 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 89 62 70 56 64 53 72 62 63 52 50 54 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 64 58 212 84 57 63 51 58 66 192 58 73 78 68 66 277 64 213 70 181 56 80 368 59 65 67 67 63 82 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 99 69 100 64 147 75 122 61 52 142 60 65 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 58 80 50 58 63 51 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 62 63 84 106 82 74 93 113 61 70 65 77 91 50 79 80 77 69 93 141 65 97 60 60 101 61 79 60 181 52 55 98 55 62 62 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 88 63 176 64 52 71 65 62 77 52 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 133 257 63 110 259 69 66 53 141 286 155 117 72 65 84 67 142 59 197 54 69 152 171 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 95 56 78 51 80 72 76 70 65 78 55 92 85 66 68 72 59 111 53 69 60 77 82 64 113 72 135 145 112 63 61 80 140 85 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 62 94 72 84 97 83 143 64 83 61 59 97 62 59 91 68 71 87 63 96 81 79 93 149 64 59 68 71 74 65 96 70 118 66 95 103 89 64 73 105 62 83 96 101 61 98 85 62 71 67 83 71 62 71 102 68 131 85 67 95 65 95 108 71 65 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 1354 6698 2538 2105 522 10089 171 259 6258 14566 7243 22799 285 173 3252 2318 1163 3717 1818 5007 6170 8734 3616 2444 4096 1543 1902 3046 27354 2817 5325 14310 4461 10303 9034 1456 3313 6011 1931 3055 4270 3390 3666 6219 13007 1507 2395 22664 3185 2760 13866 918 6589 5315 3150 116 5686 8157 1707 6647 2143 8445 351 6564 2713 583 604 4093 9471 1469 2242 6126 3739 5682 5919 7994 249 2871 1733 10047 6010 324 9490 2292 6007 4061 1230 4706 2248 2537 5735 13447 33563 8488 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 6464 5816 11224 11089 30926 5091 7537 16309 9403 7704 5021 9094 5395 5609 10196 7003 5966 8275 6206 10444 5561 7142 8445 6402 4776 9402 6738 6360 10225 7343 10353 5490 8440 7866 4842 8974 8702 6174 6462 11102 4771 6616 7198 10126 9548 9731 9452 8626 11193 6646 8615 5869 5809 7011 10600 5766 7310 8430 6686 5179 8649 7881 5856 9962 7858 18663 35664 7834 6088 7140 7924 5472 8531 4934 7252 9479 25128 7831 6155 6624 5340 5420 5431 8796 5924 9982 6159 4799 7727 7944 7664 6789 9494 6607 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 89 102 116 73 134 105 121 86 114 76 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 64 82 67 55 96 125 230 65 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 97 72 87 178 252 181 74 165 88 79 136 65 53 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 356 262 330 292 191 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 265 163 115 92 63 57 62 81 94 77 104 57 89 72 81 69 63 130 108 215 85 95 174 54 64 79 71 91 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 70 79 58 63 100 65 67 86 79 63 63 60 67 95 54 59 67 72 81 62 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 94 176 81 143 112 143 58 87 94 100 71 133 201 161 60 107 103 83 137 95 107 77 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 1675 2774 3735 3489 4778 7729 2605 11793 10989 9960 11414 8362 2745 514 5691 1367 3602 2549 6408 4455 2908 1250 1441 2280 3039 19393 1437 11989 7260 2456 11187 7295 869 3989 2779 3160 3886 1126 3392 4373 6027 8277 1594 3321 12453 6155 2019 17805 782 10021 4484 4688 4851 9763 703 5429 1701 2904 2169 2567 1527 3572 3129 7561 1047 3344 5631 2446 5917 5444 6907 2226 4273 2913 10540 2312 5892 3555 3756 4473 1381 1967 2392 1842 2103 8492 13480 3266 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 79 159 162 65 56 53 176 62 218 123 88 148 134 110 211 66 85 63 62 89 89 66 162 153 184 151 141 388 56 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 263 160 126 195 10034 623 5901 443 568 764 440 237 181 145 229 125 200 169 630 176 128 207 163 92 130 777 142 672 613 98 659 677 137 124 195 158 161 196 157 168 238 713 79 205 438 268 93 569 100 605 188 208 244 407 119 433 113 309 191 109 4352 7070 142 625 105 158 684 187 375 237 266 5108 192 138 709 189 724 124 260 154 121 304 131 82 273 365 538 208 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 424 215 620 804 537 141 416 189 335 208 280 1008 638 335 657 159 364 228 331 860 699 176 394 561 460 240 209 223 83 294 208 525 608 630 247 653 766 147 466 637 523 340 791 874 335 653 283 224 453 275 396 690 466 321 490 444 409 238 269 746 249 535 516 142 688 661 524 276 106 313 337 320 954 384 290 149 369 547 219 796 327 179 604 563 330 199 203 254 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 110 71 208 65 265 57 143 84 71 74 117 169 59 164 86 53 327 344 236 331 364 224 278 232 123 80 122 77 182 79 76 57 254 65 244 278 126 82 151 284 64 216 249 145 209 66 63 286 229 77 109 65 62 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 1093 1694 2443 2796 774 3006 725 3379 1612 1274 1947 1658 1109 1220 1295 491 957 1517 2962 2523 1974 1242 956 650 789 2470 404 4264 2086 690 4126 3340 2085 1233 1913 973 1400 881 787 1218 3588 4446 2497 3120 3267 1514 440 2341 1611 1867 2014 951 2541 1796 1508 2737 623 2599 746 1368 647 749 1867 2405 2151 983 3006 2238 1658 2682 2768 472 2877 818 1457 1064 2432 1081 2073 2659 1120 1963 1551 706 1961 1954 2292 1393 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 70 71 56 61 103 83 66 75 64 78 65 70 92 62 57 54 60 63 73 64 118 68 65 131 112 64 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 565 342 235 397 364 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 130 98 99 122 78 66 59 58 100 74 81 63 64 83 53 73 88 156 58 94 75 86 73 76 71 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 63 140 122 109 87 85 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 67 183 235 1214 602 286 401 390 58 101 106 278 403 96 187 109 151 430 137 713 1391 86 639 816 231 105 229 151 150 96 482 286 215 301 393 139 104 305 417 173 57 309 92 598 123 61 469 392 762 230 136 112 164 171 407 274 592 550 60 117 260 102 183 275 196 151 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 1819 83 62 143 84 62 63 62 58 103 71 92 889 3147 60 1513 71 59 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 59 97 68 63 56 71 67 70 81 56 63 68 56 65 61 79 74 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 57 1876 78 244 345 340 2060 90 61 81 117 622 64 318 368 132 398 74 106 69 61 505 56 464 86 209 58 102 78 874 962 131 57 471 55 110 83 693 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 120 146 265 313 252 515 211 295 398 302 459 246 161 117 202 93 132 242 362 410 316 69 145 242 135 521 94 429 628 99 277 435 177 189 160 330 198 117 170 235 241 273 284 252 489 198 113 482 225 403 280 212 240 336 231 308 84 209 145 483 164 473 196 298 272 262 398 101 477 398 249 159 343 225 446 83 282 281 246 284 175 104 255 182 162 261 312 180 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 156 125 224 312 70 263 87 206 242 146 178 428 306 310 204 539 112 284 701 580 118 306 223 290 242 367 156 327 266 138 528 160 387 423 241 236 250 205 624 208 353 296 208 161 360 615 204 212 192 189 99 385 343 109 632 221 379 259 117 380 232 723 396 188 125 538 194 702 181 177 206 137 187 134 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 63 57 80 82 135 77 56 85 149 101 76 92 85 70 53 57 54 95 97 70 115 97 66 103 95 60 84 129 53 136 94 72 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 66 79 114 82 151 86 76 84 135 147 56 64 111 77 59 108 64 72 86 98 91 110 87 81 70 82 66 150 64 55 75 67 93 136 73 126 65 91 65 171 72 68 87 76 123 107 68 107 58 144 61 71 78 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 204 136 201 305 418 321 271 122 256 387 385 344 198 485 174 211 751 611 145 314 264 380 252 436 290 323 328 290 497 168 468 384 205 283 296 160 506 221 283 405 298 272 415 502 252 244 212 217 135 340 388 601 331 555 250 180 419 179 914 480 234 72 136 622 138 639 158 215 223 278 245 153 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 122 254 90 105 1005 349 470 654 279 209 425 401 380 113 127 217 212 206 478 62 61 351 216 120 94 143 214 297 221 184 200 319 170 272 78 342 142 121 124 635 123 204 366 99 259 172 116 163 102 111 477 160 277 159 283 159 264 417 139 80 595 824 82 325 109 141 244 408 292 131 150 565 82 63 143 300 363 321 89 144 199 418 96 165 435 272 365 265 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 4643 2577 11387 10740 3070 3283 1990 5767 12814 5826 3009 9299 10789 2877 10393 3048 4470 4404 1535 10500 8469 563 3141 6219 6597 14858 3538 6286 4939 3939 9142 4173 3632 11375 3586 6775 13360 683 6136 7038 9935 2100 4617 5824 4291 11762 2476 8772 2748 10033 9309 9171 6066 5030 4233 4101 5821 4007 5340 7399 1466 2786 8373 3302 4087 7200 4239 836 2778 9688 7776 1723 11083 9046 10023 2674 3810 11131 7404 11475 3232 892 8353 5333 437 3795 3423 3886 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 90 134 149 146 336 203 240 220 241 168 169 271 228 160 159 66 117 102 153 135 180 127 140 91 84 253 110 279 200 101 216 152 112 88 104 65 130 139 89 95 179 304 75 174 229 80 58 208 97 196 195 158 228 99 215 131 178 63 153 224 63 110 276 336 78 177 98 131 193 195 149 132 205 180 173 83 189 148 210 198 102 171 70 191 109 119 189 176 203 162 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 3105 352 152 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 171 198 120 200 61 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 71 62 68 54 77 54 82 84 83 59 61 88 52 87 87 56 65 70 63 86 63 59 55 86 82 77 62 60 60 65 60 71 64 64 61 70 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 13188 1853 966 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 60 183 113 159 104 248 69 61 63 121 158 94 81 84 188 114 210 121 80 171 112 65 74 98 64 73 184 109 202 57 137 127 80 81 76 86 55 123 75 91 120 65 216 171 87 86 95 81 99 226 86 151 78 84 106 72 61 113 123 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 581 729 819 828 1116 906 730 859 1151 787 807 1110 647 608 680 503 322 544 520 558 750 957 459 468 661 543 542 410 1112 529 1308 931 481 1002 977 449 329 841 408 580 675 435 575 765 1342 480 550 1003 532 539 956 399 983 716 581 719 661 868 482 895 431 887 660 428 465 987 1116 398 843 434 513 898 836 848 654 776 667 445 384 866 694 591 892 595 642 473 536 772 681 534 817 731 884 879 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 7764 2442 8753 9175 222 977 171 2148 2104 1815 1349 1423 1125 1362 964 1864 3532 1977 1408 1842 93 2177 888 1050 2635 1165 1162 733 1337 1961 2027 251 1820 2826 1970 970 79 965 1127 1626 1659 127 1570 783 946 1516 3351 88 2037 1347 1658 1251 1644 78 1560 555 2922 766 1149 204 233 1326 639 156 2444 2493 179 1145 958 955 128 2215 2026 1923 2020 1671 1932 1238 1530 3400 158 5538 666 117 1463 1455 5079 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 404 166 279 66 151 340 139 263 1470 1052 214 1033 218 292 196 264 976 892 1225 2082 611 191 217 86 391 241 316 406 1008 82 1554 1155 65 606 967 664 209 699 1023 307 947 249 143 492 176 439 1140 1077 244 495 176 692 168 548 4867 364 92 528 1275 308 131 106 465 383 1216 618 395 65 143 776 275 760 1458 74 1609 990 160 140 219 118 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 87 352 123 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 1294 278 2698 2067 450 811 286 878 735 307 621 3528 1801 443 2508 1095 3278 271 341 1337 1298 1131 1417 2000 526 1425 978 459 2361 1572 515 885 1270 414 1062 2840 64 2014 2321 1326 331 1104 1191 682 2992 2290 426 667 807 1293 1233 1041 743 703 421 1051 264 1911 1865 317 447 1425 698 773 1368 649 191 912 834 271 1737 920 628 198 327 1241 734 1274 936 73 1902 1658 105 543 381 294 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 355 296 289 416 183 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 65 64 67 64 56 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 100 50 52 109 53 57 67 71 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 65 308 115 998 1230 248 569 2234 160 91 101 65 60 90 86 89 65 610 1012 610 81 1078 117 105 54 85 93 65 93 790 103 1380 403 87 95 91 178 86 89 75 1347 78 67 1062 70 74 621 55 71 103 66 84 470 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 2500 1360 81 63 81 96 80 57 86 1002 2925 59 52 1317 82 82 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 502 475 225 899 996 80 200 60 94 782 81 481 740 69 864 60 117 68 575 107 1466 776 156 154 81 59 130 945 98 100 688 153 82 1002 71 65 69 68 710 665 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 585 415 62 139 260 79 230 94 55 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 92 122 108 1070 121 4011 70 4573 69 76 79 119 124 101 142 118 367 223 181 5697 95 5125 1149 3309 372 135 436 162 86 89 3363 84 1872 62 1022 125 99 136 163 240 339 240 600 72 98 74 1646 53 171 258 945 106 148 178 62 89 72 141 126 865 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 1118 1012 1519 755 34484 1400 18610 1965 525 563 655 2064 278 501 1600 296 54 545 129 659 558 155 393 70 1357 175 837 511 578 1755 611 264 289 648 1050 505 176 1163 550 953 485 1786 517 627 986 1530 851 1488 838 148 95 333 820 11635 28967 128 475 792 774 179 943 171 753 1689 13542 438 397 217 751 478 486 192 885 333 413 1366 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 2347 1660 5530 6152 4459 6781 6653 3846 4052 8097 4146 1184 5444 1951 4314 2164 2894 6867 4281 526 1771 3151 3673 10444 2242 8204 4272 3200 8010 4196 1925 6377 2113 5079 7244 673 3372 4956 5193 3762 2724 4633 4495 7233 2323 6570 1686 5468 3676 6650 3460 3691 2330 3536 2265 2499 4022 5217 104 166 4753 3606 2287 5581 3859 1243 2427 3891 4124 173 5321 4356 6393 1494 3280 5440 2792 7370 2287 925 5118 3255 917 2938 3967 2450 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 70 67 78 68 73 406 105 65 72 59 84 71 63 83 61 63 82 88 89 60 100 67 75 83 92 66 178 83 114 71 132 91 125 85 110 75 77 120 109 154 111 66 159 60 144 60 68 165 123 60 73 63 66 216 99 139 95 152 67 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 690 287 169 321 105 375 1223 564 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 1344 802 2272 3510 8610 851 7124 1208 2695 1689 1838 5936 2539 873 4006 849 1209 1166 1746 3164 2793 257 1421 3029 1976 2796 763 995 564 1461 1218 2044 1350 2811 660 3705 4415 467 2143 3179 2298 1584 2487 2393 1941 3743 660 2008 1756 1897 1870 2681 2095 1691 1730 1137 1362 982 2050 6236 5957 9411 1285 910 1937 3368 2226 587 1026 1942 1876 4444 2197 1679 2751 463 1373 2155 939 2712 2055 371 3434 3306 682 1012 1684 1079 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 98 198 175 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 1194 1959 1122 2072 4058 4067 3406 3297 5037 2709 3575 2629 2255 872 2049 1790 2953 914 6094 3108 3166 1603 2203 1230 3076 4512 2590 2164 1691 3063 6132 4196 1014 4039 1872 3733 3076 1128 2512 2108 2622 5337 877 3085 4189 2999 1940 2944 92 2562 2046 3077 3548 3154 1139 3172 2358 1863 4722 2954 2900 3955 957 5505 1673 2448 4785 599 2063 3833 1874 2157 3383 1472 7129 1644 2842 2245 2942 1672 2854 1046 2320 2676 1484 4178 4397 1068 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 91 71 226 150 194 170 217 205 175 314 253 116 125 138 134 74 178 64 69 83 206 62 265 138 83 214 171 87 116 231 92 179 112 112 111 133 180 172 128 248 158 66 172 81 157 86 297 57 512 121 96 68 129 123 85 360 214 114 80 172 104 100 160 111 91 146 517 140 86 93 114 72 96 78 175 139 175 55 94 203 218 185 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 85 84 239 80 176 94 108 132 69 135 109 73 110 109 194 67 154 82 160 130 75 61 192 121 62 95 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 618 635 832 1239 2318 437 1090 618 504 451 937 668 182 122 474 105 148 677 321 240 191 326 357 161 198 730 112 629 448 116 650 394 187 204 388 205 329 366 298 208 638 322 110 138 1408 485 200 462 73 578 253 263 462 1109 161 254 107 658 89 214 1064 2007 214 261 87 305 336 444 646 660 668 1289 178 184 376 664 265 229 268 281 310 695 709 168 587 910 1099 822 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 214 166 73 64 95 57 87 113 164 135 91 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 86 102 92 145 151 143 97 101 103 104 126 128 79 57 86 74 101 55 86 63 55 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 132 86 138 163 161 190 186 194 97 150 67 71 76 68 72 106 80 222 229 59 219 74 164 65 125 98 120 104 239 173 64 67 116 188 120 133 131 69 91 131 135 189 74 85 108 73 92 141 84 151 173 248 125 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 77 112 85 73 154 99 109 96 114 86 62 130 78 78 114 94 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 450 497 1941 446 708 15793 578 20844 6316 4649 22428 7356 1438 250 2723 1159 5076 1125 280 1769 809 353 1454 1179 25119 1578 25544 14839 2411 22285 1338 210 1767 1144 1500 4121 1252 1387 2305 3744 639 354 790 18894 2235 2162 16364 179 8398 4021 1749 1575 12177 1051 1121 569 681 1927 993 325 700 1667 11286 736 1609 1147 1198 15056 2567 7059 347 1765 1508 9126 675 1211 1852 2562 2253 142 1873 430 879 137 7776 13199 1219 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 300 378 548 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 96 423 162 225 2190 383 2330 1552 2484 2219 1374 228 70 1318 142 533 767 138 175 474 194 86 713 2181 228 2576 2972 489 3077 854 124 183 502 261 151 152 585 1030 317 178 141 78 2072 1003 413 2704 114 2631 731 131 265 1627 136 384 76 201 143 147 269 395 2793 133 406 567 249 1588 1058 220 134 917 320 2498 281 307 538 574 123 324 84 144 90 1684 1881 379 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 93 308 492 432 310 662 312 154 255 97 265 56 436 196 187 88 92 161 735 179 549 313 151 613 544 177 86 187 189 172 228 171 610 212 743 323 192 629 315 137 206 157 499 532 94 121 178 103 112 266 180 477 494 290 185 266 140 606 59 448 179 175 131 82 64 163 467 826 139 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 62 64 115 105 1815 2510 89 60 2094 2873 168 150 2139 425 1002 64 133 84 85 914 97 448 2852 1496 547 2983 267 62 93 123 1124 1190 222 72 251 61 2613 2078 676 252 93 71 109 2010 238 599 149 1072 356 277 2024 62 199 72 72 212 76 87 1849 2833 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 3867 70 59 92 81 78 60 88 2398 7917 3905 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 816 322 735 594 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 66 59 64 56 210 949 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 612 951 516 555 482 5708 100 4852 5041 6591 4883 2327 1989 135 2618 1881 2633 1646 6435 2389 2726 493 620 1231 2090 5787 1892 4638 5326 1623 5766 22693 176 1927 1625 3783 1143 280 2906 3060 1931 5343 113 2532 8006 2031 2386 9650 8907 2098 1447 1368 6091 163 19032 1202 1524 2319 1186 155 279 1847 3374 386 2918 13108 208 15205 2269 1592 101 4244 2434 13204 1614 20015 4292 2320 1795 481 464 1102 1232 223 7200 6972 2549 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 64 68 95 50 65 75 66 73 72 62 83 55 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 2443 3576 1642 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 277 382 346 21121 28643 6270 12629 28190 2267 799 2817 1067 2198 1486 585 697 236 658 733 15378 960 31541 31031 1747 25459 866 668 789 1247 1207 1042 874 1794 1925 58 76 13508 601 2386 21820 14803 3181 243 1366 9153 389 244 103 228 513 514 1419 18378 197 1251 387 681 28948 2993 3826 1812 1653 11733 672 268 1638 2738 614 1897 92 277 8176 11522 989 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 93 103 141 61 65 103 102 72 52 115 95 64 65 70 83 69 88 71 96 120 98 102 65 79 155 65 79 102 56 70 101 111 64 100 58 115 62 82 78 117 88 56 54 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 69 58 315 423 186 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 104 85 95 176 171 275 222 179 114 252 95 164 79 161 175 188 92 91 306 54 230 197 65 318 170 101 113 125 131 68 159 91 172 164 84 203 228 112 215 89 186 90 128 168 69 112 153 60 109 133 83 119 149 102 145 124 152 166 157 101 143 84 117 123 201 61 88 142 66 139 167 237 116 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 63 60 86 50 226 145 116 65 115 117 67 181 70 258 95 67 60 83 244 84 137 94 95 108 106 169 59 63 59 73 77 130 79 75 60 117 158 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 65 119 87 115 59 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 58 941 190 897 76 95 66 86 75 91 88 95 140 57 65 75 154 208 77 94 67 70 95 259 63 99 69 129 88 79 67 72 65 86 67 108 68 687 1141 238 194 98 149 71 101 86 611 128 109 74 70 63 258 260 90 81 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 1567 1281 2011 2504 401 1975 300 297 2836 1963 1806 1757 92 184 3095 1131 384 2399 593 1221 1241 2006 1839 1413 1328 765 1251 1135 3126 554 2782 1899 799 2611 2056 867 1184 711 1522 2037 1171 1460 1238 2202 2462 624 997 3118 2522 900 2282 1082 1866 1227 1212 179 1781 1969 835 1589 584 1911 117 780 1638 307 423 1621 1253 1035 1811 1579 2257 2120 1998 2008 202 1331 1379 1562 1335 174 1850 1594 1404 1795 998 1571 1811 1064 1886 2096 3096 1580 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 801 862 1278 636 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 95 79 111 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 30321 77 13725 153 141 140 309 65 89 91 67 78 51 210 140 107 173 328 83 89 111 82 99 76 105 109 91 215 79 54 254 156 91 79 192 75 279 60 131 8680 22648 101 105 149 129 316 118 67 10983 131 83 335 81 325 131 107 58 72 86 351 207 137 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 204 82 210 80 64 74 77 79 104 71 93 56 60 224 278 53 87 93 64 151 58 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 65 90 14076 200 9127 372 197 261 254 431 101 308 113 90 267 293 258 283 169 261 147 155 216 286 87 340 378 96 201 70 153 54 107 70 311 93 71 8021 15931 247 66 90 175 10466 76 248 126 74 64 220 278 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 96 113 123 166 804 244 213 197 180 226 88 206 68 374 323 137 79 143 75 299 89 941 788 74 266 234 85 207 88 117 69 208 832 66 278 209 92 206 97 152 91 148 211 66 291 99 51 117 99 226 71 308 131 177 236 214 85 105 101 95 419 56 128 300 110 104 175 149 212 292 109 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 638 306 807 382 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 72 70 106 54 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 97 137 256 192 3512 155 2269 374 400 294 686 267 205 141 109 184 202 242 220 177 139 136 136 186 497 110 304 147 174 465 242 173 333 187 252 184 114 167 274 339 243 306 221 499 269 106 443 156 295 265 297 229 468 214 132 88 352 113 185 1233 3911 209 223 263 226 174 298 372 315 302 1869 266 127 669 265 175 250 291 207 142 143 210 109 311 346 595 352 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 1409 3339 1894 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 373 229 654 591 322 206 421 205 596 134 602 512 386 464 224 353 275 689 152 208 306 307 354 492 451 214 125 84 334 578 394 380 578 456 369 582 341 330 735 240 684 751 233 488 615 317 307 225 206 369 572 79 281 225 381 417 274 284 107 329 461 172 404 521 406 438 590 171 307 144 352 309 528 286 211 217 390 154 205 393 431 457 325 549 371 453 317 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 95 221 239 323 150 200 166 63 73 84 170 498 403 64 297 63 67 78 94 178 165 69 81 75 88 148 116 180 75 161 125 102 87 115 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 2267 1170 88 129 61 105 59 54 68 61 81 97 64 93 70 68 78 1242 1681 60 58 80 107 995 144 65 64 57 90 72 137 89 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 165 188 65 55 243 120 59 314 65 61 120 69 61 65 106 100 86 53 52 63 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 223 211 262 370 39836 288 25675 479 240 178 74 217 90 149 105 207 161 170 220 144 93 135 78 351 97 473 295 122 529 145 60 142 95 157 179 107 73 285 212 82 86 170 171 159 209 67 209 86 139 207 150 78 151 56 212 103 185 23430 38695 131 134 70 295 148 117 117 258 207 24108 154 131 163 179 108 150 165 183 165 75 353 137 103 163 204 255 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 95 306 110 246 317 87 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 62 659 328 207 240 85 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 4573 2103 8773 7365 1759 2096 1351 1676 5295 2341 1875 15886 8404 3326 12088 3531 6167 1668 11141 12035 9148 1592 4618 9412 8173 4286 3449 3209 1575 5422 3789 10517 5463 11517 1850 11606 13225 654 9329 10876 3837 9497 6859 14754 1866 13497 5775 3963 5518 5500 3202 12142 3961 1529 5696 10789 4675 2255 4911 10058 965 2361 11715 1811 6441 11701 13432 1138 1200 5004 2352 1166 13528 9557 5059 1979 9802 12533 3193 12764 2549 989 8773 6585 1920 1466 1228 1635 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 9827 33486 17549 19903 1839 23323 1809 21541 24975 23002 20976 24215 15514 655 15266 8051 16363 31510 31970 29163 21967 30674 7001 12840 8725 21021 6933 21501 21989 14415 20478 27716 1416 12820 31372 10142 15997 29938 15354 14235 21551 31017 1798 24408 22235 24554 12323 23031 1001 31726 25437 12462 25524 21435 1138 35789 5916 32249 11014 12537 514 1806 25298 23025 1180 10344 32695 33348 25034 22880 21710 1014 30819 10097 24834 32317 35643 13336 29762 28910 4566 36058 12100 9837 34535 22302 20115 23516 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 108 217 201 18382 19250 115 112 74 170 68 17046 20383 13245 18596 65 92 72 10892 75 131 15513 132 94 54 16719 104 175 133 100 80 61 10058 73 60 52 226 107 68 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 124 56 54 141 77 82 51 74 74 94 107 109 85 113 99 86 71 66 75 57 214 63 52 68 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 1053 4374 2373 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 511 363 555 599 1367 296 540 951 813 946 569 839 415 162 475 112 452 200 636 643 614 530 294 223 263 2144 170 546 362 123 1241 1567 349 324 159 232 584 307 290 267 833 891 306 537 721 614 275 857 361 1393 334 312 750 851 405 614 159 613 80 291 180 832 784 113 296 412 600 934 741 527 519 390 837 433 498 449 354 506 289 739 114 559 404 145 509 1145 1513 439 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 219 1795 7481 2784 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 653 430 1510 1031 545 1617 3518 18468 12528 6715 10678 964 197 4581 412 769 554 147 263 258 145 834 528 2825 18540 330 1184 473 582 3182 563 512 747 310 674 1404 122 3196 3919 1424 140 526 317 11177 7075 658 5378 359 16091 950 599 1462 12861 592 170 370 513 459 1181 1654 199 317 356 915 321 314 4017 1605 880 91 314 536 14788 299 55 702 793 443 501 331 1134 647 340 8614 10159 564 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 65 68 62 112 336 316 58 91 179 123 76 128 93 108 300 203 146 148 179 70 449 368 75 366 291 94 55 83 167 76 158 366 92 237 151 84 158 64 80 98 122 240 225 99 77 165 208 116 196 148 231 269 126 78 82 68 245 106 116 158 82 69 177 262 120 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 173 303 835 235 2863 380 2237 2830 15551 10363 6750 8064 350 150 3093 176 427 408 118 564 104 2070 14903 124 858 422 284 2331 308 324 373 228 220 448 63 2327 2786 852 79 264 10038 4904 369 4667 231 13337 718 211 841 10015 395 97 108 361 187 537 1840 3316 61 259 223 455 209 220 3142 1288 566 1424 82 231 13081 204 364 582 93 184 224 495 191 212 6889 8238 396 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 117 50 146 171 12503 10807 125 124 166 96 175 141 82 83 93 130 96 139 120 92 65 84 58 272 190 147 216 260 142 133 91 87 152 88 99 111 123 97 338 172 75 235 123 237 186 85 162 117 182 162 53 95 110 8887 14831 203 175 112 123 208 133 202 205 6311 237 117 93 92 126 198 65 174 148 104 67 66 134 206 82 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 104 85 10662 7595 78 241 151 141 249 75 137 73 75 66 81 51 101 211 84 70 106 77 67 123 135 83 63 169 171 99 147 108 315 52 77 8574 11843 74 83 138 73 5467 98 50 205 63 68 93 58 55 186 288 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 779 851 1934 1128 12478 8076 5117 27626 20087 6066 17209 648 360 6584 352 615 790 297 257 239 815 957 804 2934 28247 224 393 3905 1108 1085 491 301 657 1133 739 4368 3421 2268 377 616 150 14232 8989 580 6797 1138 24694 926 429 2515 16751 1086 277 211 887 286 2139 8695 13679 216 1234 1054 472 1550 5747 1522 1902 5603 320 530 16785 550 243 568 1241 266 642 1632 1374 792 1443 13016 14576 1033 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 146 74 229 379 903 552 670 709 260 146 4632 4517 372 95 2942 127 249 124 157 190 109 110 233 1841 784 140 928 586 199 779 147 162 183 128 191 510 1979 2256 667 185 252 148 4763 3683 200 1433 59 180 530 159 445 4264 190 152 154 359 193 419 714 876 225 458 181 157 90 77 2174 796 563 376 322 203 820 84 73 249 375 237 153 224 198 3258 4562 287 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 93 102 67 168 94 124 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 347 66 390 511 96 625 325 1888 431 138 150 74 92 135 236 614 430 70 110 70 129 107 256 212 175 65 64 217 1159 87 526 507 395 63 281 270 290 160 135 559 215 90 131 239 296 87 211 77 153 109 96 124 107 71 2288 58 108 167 77 73 323 340 123 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 133 84 144 137 1300 83 874 610 2868 2156 556 1971 60 796 63 91 86 75 99 276 2882 109 75 473 119 101 121 79 487 308 243 1591 1021 78 678 181 2514 267 1835 107 71 231 963 1405 90 100 149 665 139 195 647 1536 84 221 124 87 155 1351 1508 91 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 65 66 74 120 71 78 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 93 87 96 142 75 58 84 258 106 77 58 60 86 61 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 2771 136 3825 416 148 85 161 115 92 66 62 136 206 158 55 225 64 63 82 63 65 61 205 131 86 86 229 56 777 1791 128 111 77 1525 119 56 65 147 187 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 173 117 126 158 66 118 98 394 263 163 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 109 130 100 1343 83 462 122 180 131 119 113 83 107 75 57 326 149 99 112 260 181 97 129 668 84 189 59 256 726 68 184 144 158 148 166 65 218 130 370 315 112 581 943 118 58 57 272 89 214 231 390 113 66 112 108 473 134 135 94 106 138 100 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 291 195 71 180 211 807 490 3504 392 112 91 113 116 169 276 583 612 67 199 139 170 201 109 244 235 213 1080 84 275 817 334 66 534 377 343 116 104 792 153 57 77 165 357 171 83 239 224 89 72 3461 181 211 77 57 129 446 532 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 57 161 212 138 107 676 86 78 164 133 294 132 107 99 98 153 91 316 63 223 681 119 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 137 77 370 177 101 177 161 169 285 229 101 93 133 133 66 171 118 68 152 104 309 106 59 224 92 130 213 143 74 96 106 190 175 136 169 150 172 186 206 175 165 180 213 162 64 254 57 101 132 136 144 133 297 135 219 78 167 249 126 95 94 68 224 242 126 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 1063 2933 2732 1750 1984 8212 2118 11348 12653 8627 8045 2169 3043 154 1519 1267 2209 3796 9388 2304 1480 1816 1227 1337 899 17825 1039 13530 8680 2316 12270 9455 485 1130 4244 983 2760 1490 1599 1307 5749 8059 617 1655 9406 2326 1917 9796 258 10163 5784 1071 7624 7080 356 5121 806 5042 1391 2706 622 2190 2054 7111 289 1089 7718 4008 3455 7003 5563 576 2556 1007 11001 4007 5837 1456 5042 2077 528 2128 1334 1160 3744 5820 9132 5458 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 263 190 144 375 130 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 102 103 247 161 65 79 140 126 679 171 135 99 92 92 320 201 113 184 579 66 74 1159 162 87 186 77 91 488 325 118 77 79 122 67 482 94 115 80 60 160 970 197 60 104 172 116 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 166 172 64 104 65 87 76 91 120 80 67 68 106 98 73 52 104 124 107 73 93 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 164 329 130 103 269 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 362 383 1063 494 393 962 295 305 292 152 1075 270 753 104 215 421 604 329 512 372 93 596 470 275 342 256 1451 972 535 326 320 126 361 649 238 482 187 124 395 339 253 187 694 1087 230 249 482 178 786 490 371 267 143 483 428 381 467 454 110 329 561 1050 173 216 759 184 328 605 407 129 830 233 482 445 574 502 339 471 442 407 614 382 111 230 272 544 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 228 295 275 303 117 204 157 120 225 135 252 77 72 118 276 441 232 189 98 99 190 310 98 151 117 251 408 89 314 93 215 96 64 78 156 473 177 208 119 152 270 177 160 52 177 172 364 60 245 130 174 87 227 134 445 101 150 209 202 316 104 210 219 345 141 136 234 129 244 291 100 110 149 285 269 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 96 160 58 63 234 176 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 243 207 362 404 358 430 794 628 409 475 266 72 282 76 213 219 489 685 504 123 150 227 208 1234 117 517 297 166 494 570 130 312 112 367 447 140 246 245 412 691 147 377 498 440 176 758 132 631 236 357 391 480 150 461 129 304 157 334 533 208 135 398 517 276 313 524 421 433 331 612 208 478 410 241 672 155 222 277 240 205 383 545 243 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 3989 9424 3832 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 131 260 322 221 181 486 68 159 175 77 105 304 401 248 326 198 56 258 87 96 268 181 68 467 91 264 186 277 61 232 327 144 172 267 176 210 188 253 237 68 208 154 162 177 125 89 195 338 231 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 1903 2142 1823 2760 1219 1983 760 2501 1852 1456 1432 1551 976 110 1315 785 921 1468 4914 2911 2226 644 825 1874 361 3742 475 2844 1381 715 3143 4812 186 501 653 911 2916 855 674 475 2423 6463 158 1517 1811 1237 1118 2016 352 1607 882 605 2277 1546 195 2735 419 2097 684 1805 763 1292 1788 620 232 999 3595 922 1942 2322 2505 578 1537 944 868 1823 3094 832 1368 3182 690 1915 2097 1188 986 1597 2995 1880 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 73 130 75 69 124 72 96 73 72 173 92 61 62 144 100 64 121 64 77 140 274 82 82 64 121 72 98 175 163 59 54 121 153 60 114 77 163 96 259 74 108 65 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 80 62 86 107 66 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 75 72 66 76 149 108 129 69 58 80 56 87 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 672 270 972 677 236 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 247 346 909 690 1330 447 396 712 341 487 285 872 139 149 740 286 151 327 225 677 549 440 341 403 187 703 241 398 857 499 798 288 485 708 448 421 506 624 310 851 287 276 597 632 767 404 662 712 781 477 547 195 375 504 769 337 472 307 487 500 496 554 319 560 482 735 1116 571 414 262 486 387 410 257 703 358 394 652 262 515 262 166 278 534 281 342 411 109 502 565 445 458 801 318 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 106 75 54 59 118 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 19868 29420 39724 39397 27148 9888 26076 14450 15349 10564 14872 10256 8000 848 6776 2241 5947 35282 12070 8832 5419 2992 14838 8777 4466 22584 2486 17889 8169 4846 15734 10197 2060 5507 36942 4558 12903 2915 4261 6451 13585 11505 2776 7219 14384 9374 3883 12548 1087 14647 10782 5673 10306 11414 1698 6256 5070 40587 3488 8182 9787 33259 6441 7389 1411 5369 8049 8653 6661 12680 9348 26451 7952 3987 13652 39462 6160 6470 8475 7670 19111 3438 29967 6864 11843 10525 15481 39396 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 178 203 282 298 1748 119 998 552 491 435 327 422 138 256 174 206 199 172 140 122 72 94 120 715 227 96 69 558 324 94 161 206 202 101 216 201 304 193 63 118 437 426 130 411 82 455 81 153 259 466 81 144 293 66 141 245 1915 130 70 221 128 245 391 155 251 698 184 175 352 192 114 172 181 209 106 270 285 86 205 412 664 237 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 243 233 168 377 178 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 62 82 58 109 62 163 71 78 79 51 72 96 68 75 75 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 78 77 139 64 101 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 76 247 178 171 113 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 138 85 155 78 156 82 62 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 69 57 118 193 98 335 559 883 674 604 301 138 218 156 104 748 577 450 150 131 1275 65 580 345 140 537 702 528 93 502 117 162 210 351 803 567 607 307 98 931 716 201 614 333 386 566 85 100 125 196 70 125 484 290 481 693 349 295 326 659 468 865 74 556 564 246 575 124 423 612 196 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 3367 2647 6490 10617 5545 9677 39877 32938 11268 4691 3176 3825 867 2747 5245 35387 26636 18657 2993 4950 1984 45591 975 10779 6014 1647 9503 32733 24462 4625 21245 1348 2022 3034 15571 39462 25986 10290 4430 1493 41627 32268 4964 25497 14759 8896 25429 2252 6571 1613 6873 55 21329 4907 19822 31779 5069 8675 10236 31974 19816 36826 4248 25118 26403 10753 26550 3031 7282 736 6678 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 81 67 70 58 149 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 90 111 126 75 532 252 253 122 72 86 122 132 179 111 117 111 74 71 67 134 148 173 181 76 428 233 120 73 67 55 63 346 70 71 103 56 116 241 83 64 66 63 105 87 88 311 470 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 121 71 268 98 410 101 77 68 65 89 99 58 95 75 436 395 95 378 88 63 137 66 90 92 69 80 106 60 66 54 70 344 242 77 60 104 171 199 89 89 53 97 63 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 113 170 112 128 174 83 67 70 248 206 121 161 68 64 77 192 103 168 105 55 54 159 93 62 64 86 56 86 124 63 79 65 108 186 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 365 944 63 65 92 105 90 69 73 56 73 54 368 479 55 1826 62 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 97 71 235 59 154 99 83 81 162 106 87 93 77 74 54 58 124 57 141 76 94 63 66 59 69 54 98 75 114 75 204 141 68 66 83 63 150 62 62 74 71 73 59 89 87 74 228 77 66 101 74 59 60 68 123 228 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 104 146 134 97 170 107 84 77 106 73 73 204 156 119 57 154 93 93 89 81 78 119 67 192 104 130 96 92 182 101 78 89 119 103 61 62 114 63 115 77 87 81 96 211 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 57 71 157 62 78 69 62 60 52 81 114 85 64 125 89 130 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 466 438 1278 1047 669 588 699 372 530 741 749 1092 833 528 216 604 253 844 805 1081 882 839 312 1035 435 475 1065 790 1078 488 638 791 1393 711 734 773 620 1219 638 405 763 825 1049 821 941 783 1177 660 833 210 785 695 1179 399 693 534 780 1030 755 786 314 704 637 862 720 937 501 528 665 1024 660 524 831 567 231 1021 482 748 498 943 741 458 960 570 331 777 711 461 653 971 602 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 191 146 9482 90 140 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 118 163 155 78 57 100 158 99 149 183 78 131 539 82 76 61 116 143 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 56 67 75 152 105 125 67 63 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 53 123 110 1008 26957 276 32633 29722 25582 32545 27054 8794 23605 4161 14911 90 21800 14879 10241 100 76 3843 12410 32768 5144 31668 28192 8684 32991 20225 81 15012 13881 9592 55 12418 18801 16991 24167 94 13408 30560 26732 7982 33078 23593 13687 16750 12585 31659 98 14894 3152 88 8778 7805 231 552 11650 24041 119 12375 17396 104 29001 20367 16469 165 18630 12586 28962 15725 16817 6385 14676 118 82 4777 99 33239 31170 57 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 90 121 1202 367 723 582 439 308 4094 1717 114 1507 164 275 172 115 125 721 740 91 694 409 114 567 234 165 167 95 724 1050 202 298 164 3682 1697 99 493 338 154 203 183 3046 183 121 97 673 1278 130 323 173 198 1893 226 198 547 183 142 360 175 198 85 169 91 2638 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 67 66 219 99 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 517 495 417 657 321 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 230 87 171 179 179 101 160 123 80 76 93 77 95 234 137 79 191 82 65 77 86 90 187 139 115 67 58 65 133 70 57 149 263 106 75 90 90 101 83 68 118 61 170 217 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 179 187 562 508 318 379 433 388 1311 660 461 216 435 63 291 356 674 613 411 263 304 232 348 798 129 720 277 182 570 559 355 323 233 295 539 271 304 653 605 604 571 724 898 658 127 553 218 286 504 308 440 760 336 472 263 257 239 494 321 218 416 221 674 336 887 913 495 709 195 514 236 309 429 410 533 237 396 359 271 351 734 1151 362 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 618 341 178 750 276 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 890 458 1006 611 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 64 66 141 242 103 115 204 84 74 99 90 71 166 120 82 180 270 239 74 221 159 110 131 188 82 177 91 125 96 87 92 184 80 142 138 77 147 122 131 129 97 81 130 119 110 62 173 132 204 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 515 249 101 127 63 77 60 67 251 548 126 81 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 94 565 101 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 85 101 159 63 54 58 67 346 53 88 88 56 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 539 1737 581 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 72 52 50 75 50 58 68 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 68 125 431 103 135 59 65 66 110 147 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 79 124 104 69 91 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 146 85 274 230 127 99 71 103 127 87 90 109 105 72 130 54 184 59 77 196 187 98 123 57 71 80 62 73 135 99 51 169 93 203 120 68 166 149 64 58 63 125 81 124 153 154 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 103 60 71 59 53 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 14077 26533 39836 34404 4711 43921 3188 42412 49391 45811 48779 40385 21855 4294 31193 7741 28969 38704 41430 29518 16284 28515 21633 12312 16998 36903 9101 38146 45624 16718 40611 34749 12357 20233 37857 16309 32985 28974 15669 26976 40879 32069 16148 18741 46115 37407 14553 46363 7239 47287 39527 27262 38795 46949 10114 45301 13372 46667 12902 20940 3242 6868 23581 39675 9432 23367 35267 43638 37437 45743 42002 2384 28595 15732 46391 32836 38612 25937 32749 25193 12068 39989 29732 16912 46351 40803 45721 40366 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 37158 28650 30080 35223 24432 19048 25619 31552 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 71 65 52 281 149 171 89 643 89 321 172 80 103 652 146 63 387 354 121 504 85 139 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 102 112 61 169 100 178 243 64 103 92 153 62 63 101 76 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 868 3541 1395 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 69 82 99 81 3084 121 1993 266 337 276 94 63 136 221 136 96 54 98 469 324 154 288 157 81 107 121 91 75 82 148 211 101 104 187 304 289 95 97 107 80 92 155 127 1994 5402 78 128 91 102 181 184 141 158 1672 115 105 347 98 166 154 99 117 62 68 114 58 79 140 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 70 67 499 190 80 86 62 72 186 248 496 56 437 147 90 165 144 86 64 71 154 259 377 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 373 227 196 737 294 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 73 113 94 64 61 68 69 66 82 56 92 81 54 79 62 82 74 92 58 79 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 67 456 1140 359 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 2342 10677 3678 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 788 383 421 1729 561 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 76 118 55 62 64 56 67 61 56 116 73 62 59 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 58 240 139 119 83 313 365 66 88 172 57 147 135 357 89 54 93 166 173 66 119 183 217 67 81 81 122 140 69 231 132 286 319 205 266 271 67 137 92 84 210 206 139 95 213 194 76 129 367 184 146 128 293 66 78 93 186 131 61 334 194 129 67 91 265 171 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 53 215 104 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 354 196 1795 56 446 260 68 110 1025 266 161 108 94 62 326 390 77 72 236 428 160 173 564 56 69 64 90 93 74 647 286 901 123 85 151 891 369 126 663 3233 225 78 342 98 471 151 66 974 338 72 113 151 455 91 486 65 357 725 128 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 69 74 129 90 69 84 60 70 60 109 179 137 60 66 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 700 615 549 869 92 429 124 1018 147 760 104 60 1025 134 119 528 522 420 149 138 119 137 366 86 519 208 390 723 437 562 895 76 87 163 401 96 149 91 594 639 95 169 62 118 705 1020 479 64 62 141 182 157 847 119 123 828 626 107 83 528 119 74 112 847 186 148 86 122 84 136 653 94 97 172 463 107 641 100 194 910 1238 737 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 95 67 190 98 80 82 57 57 56 58 84 85 93 69 77 71 56 85 73 101 79 85 57 87 85 75 53 78 73 84 89 66 55 78 61 64 72 64 72 66 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 84 63 100 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 298 188 269 333 938 239 241 548 242 357 152 286 263 201 413 327 247 308 304 263 188 332 300 323 133 373 309 407 337 447 287 228 301 127 234 228 266 445 302 324 228 301 350 207 344 260 237 328 438 305 242 214 161 235 306 227 460 249 415 229 255 146 280 316 335 352 1615 269 225 372 368 172 511 253 289 248 1137 314 200 317 263 171 213 352 306 287 436 266 360 457 308 267 286 289 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 410 662 330 630 289 560 368 594 441 715 361 455 248 218 568 438 378 385 335 760 382 978 626 696 638 651 354 586 624 730 272 182 752 699 443 429 643 631 515 559 693 486 391 471 1072 353 643 697 924 412 436 232 329 167 661 224 701 548 743 491 563 709 170 1118 721 381 124 237 627 696 488 526 433 297 640 310 177 447 202 779 420 240 313 285 466 396 693 397 548 805 1877 834 796 267 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 519 399 596 485 176 387 100 664 330 291 374 445 119 218 518 174 485 330 416 426 358 342 498 422 384 344 378 214 472 169 74 390 376 290 415 443 593 144 319 589 350 417 201 395 484 459 495 410 541 408 445 88 408 330 540 192 321 515 219 310 347 351 110 435 272 355 303 241 339 359 234 462 488 356 319 585 265 376 412 500 332 125 292 250 326 533 284 351 534 363 445 319 458 354 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 66 220 88 101 129 88 86 148 93 113 58 111 60 101 158 99 86 107 96 159 75 53 62 91 89 81 113 52 111 60 90 70 77 100 112 100 70 79 77 102 74 152 112 101 64 84 104 117 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 106 303 171 4760 58 4750 168 244 167 153 201 211 211 418 167 312 365 237 183 142 226 443 75 175 125 164 199 367 371 81 151 548 155 96 127 530 308 367 459 105 160 93 307 293 232 280 441 316 90 169 277 353 93 96 234 3507 6565 458 202 237 226 442 415 480 5028 307 102 205 278 291 177 467 142 98 244 256 88 72 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 94 90 188 195 267 259 191 129 146 186 99 138 83 181 69 167 128 157 145 172 131 129 206 194 72 183 89 203 142 107 144 181 132 137 172 226 84 59 193 119 163 90 91 82 246 104 213 363 94 90 106 117 124 149 143 141 162 191 150 169 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 70 62 72 365 83 91 89 65 89 125 53 128 175 121 68 67 65 72 78 99 74 94 189 71 103 74 157 63 133 224 164 182 87 64 169 117 66 88 116 67 65 88 151 82 92 90 74 196 81 102 91 297 100 85 193 167 85 61 188 105 75 85 149 119 152 260 59 194 151 189 65 92 233 162 86 59 108 58 155 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 397 493 1103 968 4026 416 219 1987 707 409 465 848 249 106 969 416 343 647 183 554 310 658 749 419 271 404 330 359 805 150 682 309 324 535 572 341 711 340 435 990 369 393 455 997 929 813 622 947 1075 271 529 406 669 588 928 231 452 760 379 517 302 881 165 465 501 2023 4994 472 335 337 451 408 726 391 688 803 2255 402 538 465 325 186 416 497 356 713 248 345 470 233 803 441 942 475 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 1013 989 2969 2555 2530 1420 3091 1742 994 834 566 1451 3325 2918 1840 1623 3487 1774 2735 2746 1563 1498 2659 1394 1289 2919 3251 1896 551 2726 1927 1638 4081 477 276 2554 2867 1598 3065 2935 1360 1590 1651 1234 1502 3454 2950 1400 2317 2057 1015 2300 262 1840 3256 2568 1090 1067 2055 1054 3510 1136 2575 4727 3432 1879 3669 1991 2480 4086 1842 1150 1402 757 1537 2081 2546 839 1704 1490 935 2600 1473 1946 1791 2151 2846 1155 1754 3113 1870 559 682 1049 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 56 1179 59 525 98 67 102 58 83 61 56 80 74 61 77 80 61 85 61 82 78 80 492 1184 60 87 157 63 595 56 68 68 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 59 322 65 1141 734 55 135 109 57 199 81 59 63 58 209 149 112 199 113 113 140 82 112 58 183 353 446 126 62 141 90 767 142 195 78 51 77 73 152 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 62 104 90 89 298 479 97 76 119 430 87 139 88 101 104 194 75 91 144 179 156 163 63 277 65 532 59 61 693 86 161 360 105 85 435 64 132 194 87 92 193 125 158 102 83 66 249 143 69 384 120 334 170 295 162 60 534 158 97 226 103 103 373 233 82 266 80 103 63 84 87 78 111 77 84 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 1931 1500 2510 604 2838 813 4494 3293 278 269 490 430 3685 3514 423 1930 1508 1795 2662 1459 2660 231 832 1669 2774 3672 1665 1827 312 3451 391 909 2550 461 853 3035 2298 1380 1260 1008 5772 1039 2126 456 285 1316 650 402 465 2577 440 1619 442 1604 821 3643 689 286 3205 512 2164 1533 3151 1815 1429 3499 768 2344 639 6541 1966 376 1211 2481 2058 278 3138 2938 1487 828 2697 3005 569 2561 1853 887 1671 3939 1687 1585 198 901 251 938 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 265 169 291 428 399 317 300 226 606 249 229 156 271 173 159 193 146 336 211 188 310 116 129 147 162 86 333 155 340 319 195 572 266 228 148 100 148 221 122 155 184 365 239 358 231 191 261 176 239 250 252 184 172 260 273 177 194 150 189 248 178 332 281 107 329 211 85 231 328 145 191 309 208 162 114 167 189 150 88 155 204 145 244 230 104 269 159 255 308 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 135 64 179 218 472 98 93 281 105 155 100 74 72 229 136 128 140 134 188 65 138 141 67 162 126 136 74 158 122 262 87 128 146 78 126 173 116 130 121 201 161 120 193 86 103 102 113 121 202 95 116 102 97 150 81 172 148 224 194 139 218 144 143 90 107 83 117 87 185 153 161 113 57 91 112 118 138 156 66 151 136 73 86 61 102 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 90 215 62 89 84 209 82 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 313 385 370 464 251 71 432 537 458 361 393 542 69 463 233 339 286 71 346 339 217 452 88 63 477 480 163 191 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 154 77 56 69 58 58 56 100 92 70 82 51 68 91 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 347 100 111 771 290 283 350 132 229 81 218 377 185 389 209 273 363 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 13415 1452 27596 20238 450 5000 65 215 6082 6344 2984 4354 79 15465 25509 5293 15567 8558 15110 3335 1661 9175 5754 356 7926 22014 8030 8810 8742 7026 5780 13089 8682 4045 9230 13495 4244 12521 26684 194 8858 13014 17302 1827 13164 7662 2884 14295 17230 5075 8359 12204 19476 15519 102 19569 4028 12372 3021 9964 1583 8582 22062 259 521 8195 4823 12848 15789 2751 254 2104 7880 19422 362 10830 15073 7010 2044 77 2180 17014 10458 12157 7577 392 17356 12570 83 2472 1830 2046 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 91 75 65 76 63 80 104 87 202 54 145 62 236 54 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 223 334 285 167 188 174 244 269 231 412 197 296 169 161 134 281 169 236 217 238 196 523 321 346 258 352 233 303 339 394 263 184 410 375 126 103 378 360 271 378 290 243 223 148 570 171 201 467 264 124 172 131 395 71 357 333 332 292 201 158 457 382 73 341 347 159 282 107 159 355 254 113 231 153 382 224 182 276 61 252 256 319 209 280 422 696 413 450 190 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 75 68 68 58 63 90 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 69 259 152 90 66 102 73 80 77 71 80 78 108 66 121 133 249 91 71 252 119 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 1056 1092 2089 2059 1889 1691 1554 1216 1779 1336 1229 2332 958 1002 2200 1279 1191 1422 1065 2032 1344 1318 1743 1064 1051 1725 1145 1042 1984 1430 2080 1105 1338 1793 1631 1767 1399 1455 1074 2081 1422 1048 1503 1977 2043 2030 2289 2114 1914 1412 2062 1067 1717 1865 2001 1528 1283 1542 1438 1333 1725 1814 1402 1652 1224 1561 2283 1823 1104 1160 1855 1160 2076 1197 1736 1582 1266 1555 1036 1311 1126 1015 1327 1926 1062 1702 930 1300 1213 1469 1736 1452 2031 1389 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 98 61 64 56 73 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 209 891 298 1741 230 208 2207 76 284 482 183 92 1509 74 787 216 396 430 449 56 554 910 2802 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 509 2732 1088 895 144 4366 7211 2660 2540 3988 1630 705 250 1461 566 1287 2734 4069 1295 861 1749 378 688 631 4556 496 7942 6027 732 6452 4294 304 341 2408 409 892 1588 1036 1166 2510 5718 488 850 4077 844 918 3772 340 2228 2245 656 2370 3477 73 3393 512 3551 713 744 204 1695 4676 225 609 3129 2485 2143 2913 3368 960 542 2826 2620 4610 705 2192 1711 366 1870 772 311 2670 2745 4631 3683 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 304 143 72 81 179 379 51 177 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 5153 4628 9462 9281 25954 3716 6378 13030 7266 5836 3836 7445 4530 4693 8795 5493 4893 6450 5077 8598 4410 5534 6904 5200 3714 7856 5198 4962 7946 6067 7904 4051 6889 5801 3777 7377 7006 5085 5215 9235 3726 5276 5590 8077 7827 8059 7721 6787 9327 5282 6330 4733 4357 5368 8829 4840 5866 6634 5499 3870 7140 6329 5033 8376 6197 15003 29613 6208 4742 5767 6444 4231 6804 4022 5712 7476 20884 6280 4722 5104 4307 4493 4175 7216 4432 8061 4960 3633 6408 6437 6228 5422 7749 5200 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 991 626 2135 1586 83 4068 150 5197 2262 1014 2695 5567 1468 291 4170 983 2459 1073 834 1628 922 330 852 2969 2550 3445 1157 4776 5707 2555 5052 384 292 984 615 786 3066 135 3585 2646 1713 1491 668 803 2348 5967 1344 1315 292 1810 1555 1393 1733 2900 365 353 840 776 1437 2025 158 555 1597 4456 458 969 341 797 1171 1845 4934 972 830 1513 916 327 856 2456 1682 909 462 1355 2000 815 1948 3215 924 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 69 108 67 65 51 52 64 75 64 54 65 84 61 55 61 73 60 62 61 69 55 93 107 57 66 73 74 66 73 72 59 80 61 74 65 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 75 62 54 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 565 942 1434 1128 2036 2308 914 3935 3691 3297 4015 2878 965 165 1965 486 1246 794 2113 1496 1017 441 529 827 1075 6707 584 4193 2062 885 3845 1649 312 1437 922 1126 1493 373 1172 1496 1981 2737 555 1159 4178 2135 721 6066 303 3015 1478 1634 1658 3285 288 1621 569 958 802 941 534 1332 1071 2432 422 1109 1602 853 1860 1866 2389 1097 1498 973 3519 738 1753 1182 1189 1619 477 695 863 618 685 2909 4548 1111 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 217 60 1480 2188 2852 1906 1058 79 2845 3630 2367 1513 2508 2376 166 399 3280 1139 2815 1985 354 69 223 1094 2409 122 1263 3126 99 565 450 508 2585 2600 281 149 165 883 546 257 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 174 250 308 236 11655 678 6460 560 650 884 439 218 136 102 215 117 221 295 774 160 382 230 195 117 912 144 765 681 90 787 766 126 83 235 124 172 215 126 194 253 812 98 134 486 197 119 737 86 690 173 118 216 403 492 98 349 123 138 4683 8130 320 657 116 198 842 365 448 225 314 5817 188 139 816 251 855 159 238 135 238 339 296 219 331 433 561 232 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 777 412 1116 1401 990 251 792 316 568 326 547 1768 1217 596 1164 293 655 425 622 1561 1298 310 738 987 802 410 329 383 156 547 397 914 1098 1193 374 1148 1463 196 850 1184 824 634 1388 1570 583 1245 493 423 855 470 718 1172 853 616 967 735 673 409 439 1346 501 961 953 257 1192 1178 1049 508 245 641 613 631 1742 651 528 275 679 991 384 1475 590 320 1017 983 599 384 405 423 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 821 1354 1723 2072 502 2223 517 2431 1226 909 1448 1234 802 881 981 364 736 1126 2221 1843 1454 923 731 517 592 1767 305 3152 1594 522 3202 2482 1611 908 1357 756 1039 640 586 929 2539 3368 1874 2334 2407 1136 331 1743 1168 1375 1482 697 1853 1333 1149 2019 439 1940 502 1062 456 601 1426 1798 1628 757 2210 1643 1284 1978 2112 327 2203 620 1080 793 1783 826 1547 2019 818 1517 1126 539 1499 1468 1760 1049 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 4661 9358 7557 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 617 394 607 506 226 66 97 186 96 179 219 132 93 89 199 451 97 244 407 65 321 149 141 143 110 138 189 311 109 288 432 286 220 60 138 144 64 131 166 200 72 191 138 128 77 136 80 228 98 213 135 108 342 152 148 147 109 169 173 265 179 362 174 207 438 117 223 112 172 754 921 187 63 310 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 79 233 117 1624 54 787 359 627 471 140 127 408 526 86 147 243 132 228 582 160 937 1992 105 860 1045 277 137 356 180 152 142 687 385 246 435 511 213 112 426 496 221 68 107 128 822 120 90 609 530 1024 297 170 93 202 230 519 384 748 67 688 75 117 359 121 244 374 284 207 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 58 225 900 390 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 79 198 362 108 151 134 96 113 75 83 210 120 143 133 123 206 102 165 60 60 117 88 82 139 192 107 108 89 62 203 126 225 233 216 65 248 115 294 175 98 108 70 123 71 100 220 144 102 64 186 721 188 79 183 97 236 62 140 233 106 92 91 147 194 131 153 130 75 82 92 59 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 141 233 189 174 815 164 280 98 222 176 871 111 92 154 121 119 180 146 110 254 197 247 216 271 118 201 232 242 178 156 238 181 80 78 242 274 162 256 264 138 182 380 97 202 313 156 216 140 62 258 223 216 265 209 77 84 360 198 94 354 216 94 156 385 239 131 120 145 115 303 187 81 187 187 171 190 188 190 257 370 325 534 164 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 185 239 462 519 277 582 244 419 627 427 683 477 236 230 372 130 127 386 588 641 515 96 221 409 270 706 124 590 717 164 413 610 293 335 250 582 349 200 265 346 430 521 496 444 839 372 149 602 369 494 489 383 414 451 356 464 169 321 220 851 192 456 322 388 479 473 657 259 583 636 441 195 540 294 687 183 509 410 311 469 342 164 430 361 266 322 435 330 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 129 98 109 171 130 127 147 127 115 427 118 271 147 62 68 93 152 190 222 131 109 70 123 65 121 248 190 218 107 102 96 74 200 275 77 188 119 174 97 140 101 153 58 76 100 88 235 60 113 127 60 180 155 120 125 78 69 114 74 85 148 76 83 86 77 149 133 330 154 240 74 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 1335 941 1966 2835 165 2177 157 1802 1824 986 1608 3212 2466 143 2653 1549 4068 898 2264 6000 4539 82 1092 2311 1919 2320 1929 2946 1405 2883 2032 1295 148 4216 1131 3129 3303 87 1965 1842 2238 1721 208 4814 1549 2962 2298 1730 147 1436 3059 4732 1825 1853 198 1524 1517 834 3191 2757 100 205 5248 1802 361 3291 1996 104 881 2908 1779 60 6190 3294 1454 515 1115 4352 1375 5968 1304 96 1389 1718 83 1487 1424 954 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 333 244 161 365 172 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 72 75 125 166 253 176 156 54 136 73 105 69 111 167 94 94 58 72 352 190 207 78 144 230 139 139 81 103 99 109 182 72 196 100 61 268 223 77 160 73 218 142 68 78 101 107 123 162 254 96 72 71 121 122 254 181 159 70 117 60 64 65 118 124 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 73 92 135 114 98 199 168 163 70 74 394 184 187 76 51 368 90 208 113 75 117 74 497 130 98 74 200 132 108 79 113 135 78 65 69 123 179 69 82 128 63 186 83 144 85 71 119 57 84 105 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 1579 1043 1762 2601 3066 2619 2136 1327 2157 2908 2596 184 2736 1703 3912 1377 1892 5483 4378 62 1128 2331 1913 3151 2079 3505 2344 2626 2614 2333 212 3669 1355 3273 2901 97 1919 2123 2466 1433 185 4059 1621 2336 2958 2374 147 2180 3205 4009 1901 2118 174 1794 1477 1117 2517 2807 4303 2538 350 4090 2132 148 1462 2964 1663 6039 3625 1918 779 1033 4524 1267 4715 1316 145 1628 1750 2015 1964 1213 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 51 74 1228 138 174 666 99 186 143 151 51 75 108 105 160 118 108 61 72 91 134 104 72 105 98 83 116 102 58 247 78 185 90 62 74 62 170 64 152 103 95 151 60 429 1048 119 86 156 89 61 107 537 127 122 114 71 147 59 73 138 85 191 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 762 410 1722 1659 1134 550 684 890 2024 926 473 1437 1655 450 1603 475 694 665 254 1613 1302 75 514 930 956 2282 593 913 804 625 1357 653 586 1760 588 1052 2000 97 987 1130 1478 348 771 906 677 1819 417 1340 444 1581 1427 1455 958 735 704 619 923 610 849 1180 541 942 1269 583 683 1099 646 156 430 1481 1204 574 1625 1368 1592 437 618 1716 1215 1725 515 177 1260 849 77 604 511 629 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 110 228 131 126 115 147 79 61 94 86 91 58 160 67 56 85 73 69 121 178 125 73 92 69 94 85 83 138 239 64 116 62 120 138 66 77 176 131 54 73 131 97 60 83 53 63 70 79 80 264 86 68 81 140 152 71 70 75 151 97 70 60 63 106 67 120 130 166 84 62 65 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 2040 287 162 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 59 172 175 61 60 167 255 57 135 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 8774 1166 543 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 57 76 73 86 56 93 75 73 64 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 60 55 181 289 121 54 160 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 84 66 82 62 77 68 84 56 70 57 130 98 103 57 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 317 333 474 477 609 345 249 425 549 465 387 412 226 195 393 288 172 316 257 302 295 395 273 206 281 285 321 156 603 247 521 361 244 491 451 239 223 332 261 387 318 251 352 473 552 282 300 441 326 263 474 232 447 371 357 232 394 403 189 391 225 356 179 231 365 614 470 259 338 261 209 400 348 315 357 431 299 238 197 419 294 203 364 305 347 227 294 344 392 291 382 352 426 354 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 65993 21208 81283 78964 1087 5393 761 6088 20099 14842 763 2689 3715 281 1892 1383 2540 33367 17944 10608 8828 334 19002 2307 1251 31388 1302 7102 4453 1630 8194 16407 1472 6057 25350 6565 2774 443 1383 1702 4841 13874 706 13613 848 2074 1827 35527 411 14142 2168 5998 3269 775 421 14827 1023 25355 1977 3705 1028 1009 5658 3968 545 5018 21527 605 567 4116 6128 649 13664 5352 17889 17496 12200 7459 1831 11012 31809 453 52591 1853 607 887 892 45357 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 117 133 844 562 148 568 115 143 399 401 432 1191 350 130 211 69 99 189 491 827 617 340 556 376 408 418 146 508 117 271 74 223 580 555 105 280 80 394 276 2968 173 311 697 67 172 138 527 319 127 417 129 304 413 240 551 102 95 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 32562 6604 67241 50747 11243 20939 7195 23099 18592 8639 15662 85942 44201 12453 61745 28856 80704 6710 8137 33167 32558 1756 27269 35273 52450 13724 36065 24652 11984 59490 38415 12392 21865 31266 10329 27060 70808 1035 50795 63220 33746 7921 30818 29321 17227 78629 58815 11242 16683 21607 32764 31721 25865 18791 17961 10386 27573 6814 48164 50652 7519 11766 37146 18893 20224 35074 16217 1544 5146 22553 21067 7098 43771 24363 15324 4228 8498 31607 18904 31915 22508 1603 47672 41824 1834 14296 9618 7358 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 1317 1914 962 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 75 76 109 102 57 78 252 226 51 74 85 71 90 57 340 55 88 83 66 113 81 117 60 109 110 110 83 58 103 268 57 237 74 152 65 101 79 173 70 84 78 120 121 151 229 84 73 101 219 100 76 139 97 103 131 118 86 126 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 85 167 141 69 74 71 65 64 60 67 63 151 144 92 60 171 60 50 61 77 115 128 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 2659 440 1376 5161 1589 2118 1415 2733 1675 2908 989 297 2988 2423 1237 1192 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 71 90 418 381 200 709 830 93 150 64 89 655 345 511 732 62 69 56 73 553 75 1115 718 115 146 56 67 70 120 55 787 77 80 579 125 93 70 891 65 67 99 611 562 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 55 630 1148 964 70 77 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 259 288 64 413 274 131 182 76 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 991 857 955 702 27829 1348 13017 2092 967 602 946 1562 435 235 571 227 928 181 427 383 518 421 525 647 483 1250 270 1605 537 552 1223 667 218 642 1305 516 637 99 369 845 493 458 630 336 1178 703 1325 829 284 730 1069 629 1070 891 225 275 202 102 416 644 8743 21001 416 788 725 575 293 499 148 497 1194 9661 664 434 941 113 227 462 364 517 485 481 333 659 208 497 744 954 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 1268 871 3163 3431 2748 4218 3943 2194 2506 4747 2407 877 3086 1085 2580 1247 1626 4211 2556 534 867 1751 2046 6323 1243 5186 2691 1817 5003 2510 1345 3695 1197 2867 4150 472 1886 2763 3120 2242 1760 2770 2685 4147 1287 3949 1204 3247 2252 3868 1999 2187 1535 2130 1304 1427 2173 2736 97 3107 2195 1506 3167 2292 1100 1449 2203 2479 3187 2556 3649 826 2115 3299 1614 4573 1100 670 2667 1652 481 1711 2387 1401 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 83 104 92 71 143 99 84 93 84 89 66 62 134 128 76 65 62 81 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 202 229 341 280 265 424 373 372 311 443 209 170 376 106 202 161 335 293 272 316 123 261 183 484 102 381 258 169 366 350 285 264 110 271 370 285 237 238 481 360 262 213 430 369 141 356 294 406 287 282 397 410 255 277 158 202 130 304 278 245 357 329 347 537 279 468 357 291 206 310 197 267 311 246 311 109 497 247 260 468 362 444 218 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 732 413 1181 1783 4773 416 3736 749 1426 853 960 3065 1295 429 2020 474 657 614 938 1617 1453 148 732 1602 1037 1529 472 465 322 735 738 998 674 1418 377 1911 2349 235 1060 1617 1177 829 1253 1228 1046 1922 399 1016 896 943 964 1335 1118 836 878 723 742 513 1038 3196 3230 5051 636 489 1008 1711 1118 294 481 1026 913 2481 1157 920 1351 246 705 1093 476 1386 1043 174 1780 1663 352 515 858 533 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 69 230 137 118 106 86 56 97 84 112 53 93 68 98 72 62 91 64 62 56 70 62 89 183 71 71 80 63 164 84 72 70 60 67 67 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 328 490 309 585 479 1072 555 872 1307 670 954 689 562 221 515 526 762 293 1592 825 839 455 591 328 843 1222 678 569 528 816 1620 1123 286 1090 500 1000 829 304 635 567 682 1338 244 804 1034 794 554 768 622 533 829 895 857 295 811 612 510 1301 774 469 426 249 1406 448 623 1255 167 562 1071 539 246 913 397 1892 460 739 524 774 460 730 264 598 716 414 1150 1188 271 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 94 90 258 108 532 404 56 256 62 79 150 134 118 64 67 362 88 204 80 65 63 99 67 56 89 85 66 157 593 84 313 119 158 90 150 211 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 163 59 166 587 676 254 1519 249 703 1082 287 719 67 401 75 644 300 881 381 364 839 793 148 434 701 870 125 1333 380 1182 469 1032 300 992 423 175 409 1256 802 188 60 68 70 77 440 133 481 301 432 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 5771 6054 7562 11653 6474 4103 3258 6089 4789 4198 8704 6284 1676 122 4702 884 1605 5318 2908 2611 1772 339 3484 1589 1972 6429 939 6300 4265 1046 6333 3490 418 1818 4124 1862 3077 353 2926 1895 6497 3212 188 1075 13291 4909 1568 4451 463 5133 2428 2237 4593 11186 261 2336 826 6483 1030 2801 2911 5642 2115 2916 219 2636 2868 785 6389 6652 6307 3733 1604 1603 3652 6911 2477 2134 2477 2564 3252 874 6919 1741 594 9062 10586 7591 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 63 107 121 68 117 70 59 70 165 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 115 631 816 423 540 1085 96 494 1135 1349 686 775 767 108 94 761 1006 831 443 131 56 639 656 91 470 664 133 263 191 286 845 611 84 136 439 570 212 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 260 181 361 360 66 375 397 62 80 374 436 204 300 88 200 176 112 63 91 146 221 187 106 88 475 444 154 439 112 71 158 379 86 241 176 356 160 56 483 409 150 76 72 55 168 298 433 86 95 222 203 256 52 280 97 117 192 274 296 345 88 57 159 147 170 73 146 191 279 181 274 347 449 222 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 76 234 280 125 191 306 71 58 60 65 140 257 257 267 71 73 63 58 170 100 320 171 85 92 73 285 317 54 84 180 144 182 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 232 201 906 249 1262 8071 1149 11591 3173 2258 11890 3633 735 117 1298 577 2516 526 98 894 429 179 632 568 13450 723 12830 7411 1247 11792 627 97 843 545 717 2046 659 633 1140 1835 213 177 325 10078 1130 1124 8578 96 4031 1988 867 51 796 6483 491 491 308 336 962 496 618 1463 729 5656 373 712 543 584 7597 1230 3381 591 939 758 4593 327 524 887 1238 1108 62 917 196 442 64 3856 6703 552 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 625 986 179 224 366 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 136 507 121 65 195 2133 164 2480 1550 2676 4708 4953 245 336 3766 317 875 878 118 185 539 375 72 117 1938 2337 350 2788 3148 651 2898 969 451 86 538 212 161 407 2167 2853 316 87 548 5381 4006 627 2728 438 2647 778 96 278 4494 494 387 70 210 498 199 434 2924 522 429 581 599 3369 1084 263 70 1070 377 2844 278 319 604 630 137 66 590 103 84 350 3864 5067 421 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 99 258 405 253 242 484 184 104 151 174 251 103 119 72 130 497 124 414 301 120 486 302 99 63 106 124 103 136 115 328 91 433 195 109 432 254 95 143 114 324 312 69 68 255 86 70 221 106 263 388 179 125 64 151 76 371 253 108 98 84 106 322 481 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 469 154 354 124 31668 43105 32847 50458 3015 2371 39193 9003 18607 2227 402 1040 18009 8300 51148 25847 11151 49790 3748 93 1268 2375 20578 22609 4333 4314 44359 39870 13934 64 3536 1470 1765 34504 4318 455 12455 2973 18940 6095 5021 34668 938 3503 92 799 3497 422 755 2252 32615 53230 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 71 1079 103 90 83 109 64 77 65 57 96 77 758 69 1216 67 62 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 167 114 72 75 80 186 193 70 110 102 112 137 89 111 1733 69 66 65 62 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 95 130 280 142 81 213 50 120 63 122 114 77 75 79 74 138 123 130 86 141 116 162 121 85 96 143 68 90 76 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 183 235 127 150 250 2000 129 1717 1721 2299 1702 752 705 939 691 886 513 2307 822 966 135 219 459 717 1977 655 1630 1872 569 2012 8022 642 545 1321 353 83 1035 1029 652 1847 902 2804 671 852 3378 3069 728 455 460 2121 6984 409 573 812 398 65 207 669 1149 129 1008 4550 5484 754 539 63 1499 810 4582 571 7425 1487 811 601 180 119 339 420 2556 2419 884 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 78 317 218 61 63 128 74 62 83 81 52 66 54 82 72 106 198 334 89 137 54 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 70 91 147 59 175 152 135 156 160 61 119 80 121 87 73 71 67 200 200 147 149 124 61 80 132 50 78 73 152 164 61 99 243 138 72 197 113 84 147 177 65 108 70 68 75 103 74 148 71 112 114 126 195 153 78 137 95 80 104 71 84 98 184 175 91 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 82 91 91 50 75 57 63 95 60 63 72 111 85 69 80 64 94 126 123 103 76 90 83 66 87 75 58 113 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 7507 10351 4422 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 450 735 673 40059 51830 11896 25269 51065 3680 1358 71 5656 2001 3811 2747 1076 1286 516 1350 1478 32063 1880 61173 55330 3314 53117 1626 1286 1519 2453 2464 1984 1744 3334 3109 66 130 23153 1004 4400 39919 59 26737 5838 460 2593 18134 694 479 174 449 1024 972 66 2403 36669 354 2326 839 1103 53482 5893 6980 3468 3127 22448 1244 512 2960 5753 1180 3741 163 645 15969 21974 1728 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 82 119 136 67 135 88 54 84 80 80 69 74 63 71 78 266 58 104 88 99 157 134 59 52 70 72 69 102 78 63 73 81 94 76 90 89 94 64 90 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 79 73 58 65 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 85 62 176 238 65 68 55 74 54 63 164 122 69 113 78 113 51 86 61 64 135 82 97 67 93 57 149 87 240 91 101 61 140 118 90 106 62 62 118 152 75 72 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 149 117 153 246 259 473 298 287 181 409 126 343 63 165 97 222 277 245 146 79 493 427 334 90 322 268 72 105 200 205 217 125 292 217 62 94 315 342 177 355 89 331 125 117 261 341 67 138 73 65 174 237 97 76 210 174 97 221 191 316 240 143 226 75 161 187 150 328 53 61 188 97 260 342 137 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 65 123 111 73 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 91 97 74 63 230 107 126 99 96 101 71 64 62 164 67 216 71 63 71 53 67 114 107 217 78 81 117 121 84 152 61 77 88 161 69 80 89 136 91 120 55 71 66 61 105 178 229 77 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 114 129 124 91 2156 317 2033 142 228 223 134 84 81 99 166 192 129 93 151 257 211 155 397 99 71 178 190 82 302 371 198 228 121 150 163 80 239 158 541 119 69 105 182 187 244 123 110 182 158 195 62 111 207 234 223 148 67 78 275 173 1661 2690 438 508 135 229 416 195 176 201 1417 98 105 373 153 63 234 87 90 161 199 670 141 93 580 265 234 125 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 59 115 113 387 149 66 92 74 186 79 60 52 74 128 212 60 141 110 125 224 161 79 79 182 76 88 351 97 152 109 123 250 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 3003 2568 3991 4984 797 3782 586 574 5279 3822 3430 3123 208 303 6056 2128 694 4658 1121 2496 2296 3870 3651 2724 2939 1467 2404 2231 6164 1089 5643 3777 1509 5410 3857 1727 2192 1288 2819 3971 2578 2839 2307 4461 4971 1196 1888 5776 5250 1807 4435 2381 3815 2204 2286 294 3499 4263 1830 3079 966 3528 238 1604 3175 598 902 2969 2583 2091 3425 2856 4659 4008 4050 3874 421 2748 2607 2789 2667 340 3598 3193 2596 3553 1905 3361 3578 2192 3765 3989 5846 2961 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 92 92 3598 2631 67 58 56 107 76 66 81 107 96 107 111 70 83 92 76 2647 4049 58 1917 69 72 54 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 125 62 66 99 76 100 127 59 100 112 111 212 56 94 67 144 116 85 70 108 72 72 79 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 164 164 144 25090 11525 413 493 382 1054 190 146 153 107 141 338 151 169 111 259 103 93 159 669 63 223 93 72 481 327 251 307 179 245 125 273 95 285 298 185 379 198 707 167 723 169 370 257 264 158 760 268 150 68 429 89 101 7126 18591 115 108 349 213 147 526 559 240 223 9273 276 188 1175 271 242 210 244 96 75 253 152 78 359 472 824 406 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 101 60 56 139 1028 315 756 381 212 252 135 132 160 92 70 311 184 96 113 430 442 321 85 358 312 82 150 78 82 204 366 329 146 87 251 68 159 177 334 232 97 56 93 799 1145 126 169 104 325 85 277 263 299 572 100 87 82 70 243 93 123 161 100 80 91 69 254 324 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 98 51 6058 71 3795 155 90 96 95 172 107 79 110 72 133 63 91 54 78 104 163 149 85 63 112 3336 6554 108 100 4434 70 105 114 112 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 105 159 116 243 98 324 331 265 242 299 347 158 69 279 72 70 60 309 252 168 106 78 169 133 420 78 403 348 87 359 293 68 150 315 116 198 116 316 417 68 80 410 316 112 251 142 231 94 75 240 330 76 222 121 71 228 74 143 107 150 75 81 260 183 308 299 259 89 87 104 132 111 191 65 197 208 67 147 163 156 160 334 479 106 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 669 303 139 409 250 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 229 605 592 527 2379 501 2251 1393 1338 1032 2454 873 517 574 524 136 467 1049 601 557 437 646 334 315 529 1583 209 818 598 395 1367 799 527 999 641 882 434 674 462 825 988 719 1049 586 1806 790 291 1664 540 981 926 881 601 1788 719 532 241 1222 324 474 1511 2647 479 514 985 700 462 1139 1314 912 822 1387 816 734 2461 912 571 730 887 494 330 757 603 321 1047 1211 1967 1121 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 265 303 547 422 188 239 357 278 937 431 438 471 370 194 393 410 206 216 214 676 352 208 509 318 237 207 149 365 305 214 521 732 537 458 409 768 321 708 305 203 987 291 314 493 228 363 288 251 397 676 360 380 563 151 301 450 354 345 63 191 309 879 410 158 1126 307 348 209 406 316 757 399 220 406 251 166 421 1016 389 238 1244 360 424 391 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 150 172 104 278 90 218 267 172 61 65 112 111 67 76 138 60 106 73 73 138 79 119 167 248 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 87 151 65 61 77 79 104 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 135 190 138 584 522 825 428 506 382 143 67 122 145 149 110 78 91 206 170 108 277 421 105 1311 969 188 722 73 199 231 118 125 145 202 110 117 127 101 263 86 311 259 57 439 123 423 80 140 207 158 254 80 115 183 223 192 61 355 396 150 96 232 456 198 145 68 89 426 79 108 143 72 148 319 191 81 396 290 300 91 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 69 98 104 5472 2906 238 294 194 314 130 61 166 86 102 155 90 56 147 59 80 286 73 234 172 149 170 89 191 118 190 85 176 212 124 225 96 259 161 340 176 220 132 184 108 396 145 95 233 57 78 3713 5311 156 187 74 240 266 145 133 2879 99 143 419 212 94 104 103 103 70 210 115 57 278 268 418 261 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 60 343 96 65 330 67 60 68 76 98 652 347 71 65 141 66 62 82 55 771 71 108 105 55 89 124 327 117 172 84 192 95 59 90 59 58 115 77 86 102 70 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 506 496 715 879 46932 513 28937 979 501 422 73 393 232 87 296 187 372 383 324 374 337 197 330 236 155 711 205 850 460 241 1057 363 145 243 258 307 383 142 223 170 481 382 228 175 228 342 334 453 147 426 91 277 431 294 217 233 94 507 231 363 26289 44732 231 184 210 335 230 255 236 502 371 27718 324 249 381 437 183 259 310 373 438 199 920 225 206 316 432 536 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 961 62 337 77 1248 703 104 742 102 986 234 269 174 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 932 130 1622 735 395 552 135 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 25397 12530 49281 40165 9370 11570 7143 8834 27938 13016 9914 80974 46874 18865 66147 20098 33693 9610 58310 65573 51830 8930 26676 51476 46477 23206 20148 17172 8517 30987 20169 54446 30472 60932 10549 63411 72799 3671 51190 59840 21492 50173 39190 77252 10037 76385 32457 22360 30156 28440 18027 66054 21428 7958 32465 61272 25154 12100 27449 54996 4986 12780 61016 9787 35023 62018 68103 6405 6294 28838 12721 6748 73939 52151 27138 11000 55165 69077 18105 67298 14942 5689 48648 36722 11119 8454 6381 9142 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 30678 102209 55119 61057 690 59663 658 61506 69073 69649 59749 73895 48104 1924 47351 25657 49915 90105 90207 90046 68396 91630 22266 40357 27614 60703 22126 61008 61861 44450 59114 82677 4165 39824 90530 31514 50821 91866 47624 45153 60751 88344 5193 75128 62278 76008 38278 61525 3168 87774 68918 38722 70462 60403 3368 103735 18532 89632 34967 38949 269 609 76015 63460 3392 31839 92873 93936 69611 67107 61039 378 95191 31342 68025 92176 102984 41427 83964 89355 14382 109223 37266 30799 108505 65427 58642 69899 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 95578 413 7712 412 46532 44430 60 68 77144 70161 58 100 65 45233 110 39785 48124 100 46551 57492 52 76952 60 71 64 36504 66061 47038 124 64 7793 66794 70 50932 80 95646 74210 113 259 240 60 73418 92 34783 92 79752 94589 64089 64 94 126 141 44084 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 66 82 162 79 86 92 104 165 109 106 106 142 83 175 91 54 85 83 62 101 124 114 70 150 133 68 137 84 178 157 98 116 114 81 91 55 94 282 88 159 85 99 64 74 145 71 155 118 141 190 135 174 77 88 172 206 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 78 135 58 137 92 57 61 110 78 142 58 90 58 82 64 75 98 94 227 132 88 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 61 483 2258 1115 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 666 498 703 817 4596 360 1974 1270 1088 1397 754 1128 556 231 621 158 566 249 876 824 800 689 365 375 370 2881 211 757 437 166 1687 2098 471 409 275 289 805 388 480 357 1076 1239 377 674 1032 841 381 1218 479 1844 417 389 979 1237 529 760 201 813 116 341 840 2975 1068 201 409 532 825 1204 1019 674 719 1533 1147 571 695 612 459 675 372 1032 194 743 595 205 687 1541 2031 637 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 89 147 74 52 73 95 66 100 95 64 91 72 70 94 82 76 128 125 67 55 96 65 136 137 65 83 59 76 73 75 73 84 111 94 52 52 65 97 119 90 86 61 88 99 116 70 61 79 112 81 59 70 83 75 88 72 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 393 369 308 1942 649 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 942 1073 3151 1246 6099 1491 7138 9716 48666 33413 18520 25814 1523 476 10882 730 1500 1454 297 386 324 363 1922 685 6675 49453 625 3106 1464 1109 8588 1401 1060 1396 612 1074 2120 284 7880 9101 3323 229 950 274 29739 16783 1331 14295 791 41974 2018 994 3417 33653 1284 389 468 1285 716 2122 5923 6881 321 903 704 1929 701 825 10668 4062 2312 2863 446 1071 38788 811 248 1431 1993 478 899 878 2123 1259 767 22569 27244 1526 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 295 396 335 615 1707 1756 603 628 960 887 449 80 712 286 563 419 1344 956 700 172 149 554 330 1152 302 2311 1681 376 1979 1386 68 378 308 443 790 181 519 301 1006 1761 149 450 1535 866 432 860 121 603 506 443 878 1400 95 1145 259 591 313 436 723 1001 164 507 1034 249 876 1179 1360 646 443 510 414 61 1175 470 638 899 209 235 408 399 211 1022 1648 541 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 421 645 1854 530 6590 745 5087 6237 35991 23913 15285 18303 728 288 7170 348 894 893 104 137 203 1233 247 4716 34732 297 1815 873 616 5127 614 663 725 404 478 1019 147 5313 6355 1853 61 569 22776 11272 652 10464 435 30428 1523 464 1852 23137 847 150 234 694 391 1121 4095 7253 93 517 426 973 410 429 7177 2979 1256 3117 124 513 29972 386 67 790 1314 148 471 465 1130 583 423 15800 18802 799 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 160 81 156 52562 80 45208 151 94 170 158 106 67 98 86 137 132 131 84 53 272 222 87 249 352 96 80 100 72 143 93 105 123 127 96 112 168 122 87 144 109 250 89 72 100 112 84 128 75 36681 61692 176 105 69 116 407 160 108 90 26723 211 106 79 96 120 195 289 86 122 161 172 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 120 93 8025 5558 115 250 148 125 258 57 148 75 90 174 94 87 72 89 138 139 66 154 225 61 184 117 360 63 88 6186 8796 84 54 130 101 3994 174 83 206 296 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 2897 1800 73 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 1137 1230 2617 1507 17889 11775 7039 36580 27159 8692 22066 899 508 8846 523 857 1117 498 335 329 1086 1093 988 3996 38040 303 571 5786 1539 1427 661 447 851 1467 985 5760 4520 3237 430 779 198 17616 11867 825 9281 1445 31844 1364 507 3687 22114 1625 281 243 1263 434 2860 11812 19400 274 1639 1370 606 1975 7624 2065 2710 8118 416 701 22246 851 337 519 1766 211 863 2306 1933 1114 1995 17473 19353 1451 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 508 277 973 1410 2120 2472 1486 3267 1325 867 20855 19538 1661 153 12986 544 1094 587 616 680 418 68 473 852 8296 3769 507 3972 2609 871 3569 596 277 661 578 678 1989 8763 10569 2848 814 447 567 21189 16445 842 6486 102 1028 2404 540 2002 19451 284 653 605 1521 774 1550 1548 2007 848 2182 305 527 400 232 9632 3641 2491 961 1262 727 1139 435 259 916 1605 754 615 138 809 663 82 14972 21386 1084 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 61 164 69 62 96 67 60 62 58 194 68 72 101 84 69 51 88 79 110 62 79 221 57 94 85 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 56 417 61 450 535 125 742 363 2266 517 177 173 98 118 150 250 59 692 422 119 87 135 114 306 257 224 85 70 231 1380 98 638 70 546 487 76 346 318 363 197 144 668 277 93 55 145 237 280 110 281 72 74 198 119 133 116 113 73 2774 144 188 99 55 78 379 382 126 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 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 135 115 262 188 2188 145 1433 992 4668 3490 1007 3015 132 1324 67 108 114 141 128 168 494 4774 212 134 60 769 197 169 78 103 193 152 814 505 386 89 2580 1646 119 1135 262 3996 127 466 2907 180 106 52 386 1455 2327 119 185 167 87 266 1057 186 303 1047 60 2443 87 83 337 99 367 244 153 250 2272 2445 157 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 76 147 374 135 1533 166 77 2245 115 81 95 562 74 96 149 64 67 77 72 103 105 86 177 93 123 70 243 58 162 169 86 133 116 96 178 164 84 189 177 167 76 191 228 87 125 93 158 60 119 187 166 71 105 105 81 77 88 153 109 89 87 728 878 234 232 76 81 81 168 116 111 81 865 272 119 269 98 224 160 224 160 89 132 81 79 214 215 139 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 326 271 581 527 2568 481 1395 575 769 636 637 666 346 548 94 194 270 532 613 430 76 235 453 220 1330 68 689 473 279 593 1148 207 135 334 872 189 307 219 1137 1274 304 879 596 141 886 684 461 237 1035 742 642 213 360 114 538 1466 2271 443 243 254 522 215 556 1021 1136 1017 457 259 538 290 742 295 659 589 171 208 394 345 134 577 835 382 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 308 88 73 83 100 240 792 458 3357 380 123 83 116 58 129 174 73 277 584 677 194 130 165 221 147 260 221 210 1099 104 333 750 341 66 537 486 341 139 100 737 172 53 72 185 161 102 71 163 223 220 110 3223 105 218 80 111 66 439 507 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 119 227 93 264 95 391 259 1736 181 84 62 77 113 153 382 264 140 85 75 102 141 104 678 59 144 369 241 223 186 194 85 371 88 101 137 338 150 142 106 120 1657 78 165 235 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 320 172 1060 384 466 376 407 659 480 330 117 253 302 392 122 310 205 142 277 70 251 744 65 117 77 510 271 261 537 308 182 222 89 276 491 378 98 367 340 320 466 124 406 97 556 430 377 420 497 200 79 76 196 117 496 167 272 330 329 279 261 709 333 520 227 373 602 253 104 197 307 157 498 577 277 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 296 178 291 383 167 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 3873 10820 9729 6428 2530 23558 2727 38250 42659 30293 26580 7330 11313 556 5298 4523 7387 13868 28026 6742 4422 5916 3921 3826 3268 61642 3065 40861 25950 7529 41600 31957 1807 4031 13350 3604 9888 5006 5333 4608 21198 21994 1953 4221 30620 8271 6719 33574 972 34000 19879 3087 25643 24427 1189 14925 2088 16160 4640 9880 734 2748 6086 21910 991 3783 22693 13952 12239 22824 19677 721 7836 3578 37261 13877 14973 4018 17454 5968 1703 7369 4440 3633 12624 19992 30448 18807 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 149 206 109 218 1109 1326 68 759 250 113 123 193 167 98 59 107 177 366 203 1636 814 371 230 217 92 96 222 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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 581 603 1663 779 869 2470 560 462 489 299 2248 514 1193 124 205 349 759 925 615 914 600 237 1006 776 548 566 448 3835 2347 905 504 536 280 515 1099 388 780 416 208 621 530 569 342 1148 2713 379 430 843 135 290 1447 824 580 468 312 778 716 602 898 746 187 745 905 2588 381 333 1404 382 501 1130 714 271 1370 323 722 721 1037 810 502 812 807 730 980 759 308 407 490 838 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 122 195 135 208 139 67 79 94 77 149 95 228 303 146 105 81 101 201 92 75 133 291 108 91 149 90 84 107 298 116 144 132 227 97 125 113 117 229 159 77 89 164 91 314 69 141 118 111 227 101 177 183 95 91 150 82 185 208 62 90 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 91 88 68 76 60 75 70 75 61 83 124 98 66 98 66 80 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 207 288 107 93 522 72 56 139 51 79 83 103 158 99 67 52 173 55 83 339 90 98 90 496 74 129 105 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 353 292 484 580 75 558 58 657 1139 938 552 740 290 67 439 136 346 306 878 1035 741 210 208 366 254 1858 183 773 489 216 725 859 174 399 178 534 704 171 369 325 648 1094 160 512 715 653 259 1145 179 966 345 473 548 659 214 662 164 421 196 539 817 284 163 579 772 420 480 733 673 655 490 823 297 659 564 410 1047 225 319 424 361 296 580 821 393 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 6985 16262 6676 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 79 414 165 118 833 1047 685 654 1723 170 144 111 81 163 508 606 184 134 295 95 90 101 1055 100 1376 892 116 1001 646 83 930 111 123 285 112 118 866 604 162 1576 157 105 824 612 863 123 776 1192 485 65 574 124 121 188 969 85 609 653 649 816 886 247 53 836 513 529 75 636 187 461 103 110 322 832 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 3769 4125 3658 5338 2328 3815 1525 4849 3467 2760 2764 2927 1966 184 2675 1531 1861 3033 9709 5848 4384 1280 1612 3815 711 7490 903 5528 2908 1406 6153 9389 322 1077 1189 1827 5550 1622 1320 969 4659 12958 264 2941 3522 2455 2186 3939 650 2997 1651 1334 4350 3099 439 5552 875 4228 1348 3473 1580 2421 3450 1362 452 1914 7213 1819 3853 4425 4907 1110 3040 1910 1771 3638 6277 1579 2693 6334 1413 3618 4204 2315 1901 3101 5838 3738 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 62 88 69 103 80 82 141 89 65 600 159 132 80 121 72 68 212 102 79 122 1043 183 159 94 81 89 103 96 117 583 79 165 80 540 85 112 96 243 117 81 965 58 198 68 63 67 107 151 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 100 68 58 60 55 60 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 500 463 457 685 374 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 69 98 56 62 65 255 165 67 61 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 78 103 101 64 106 89 84 69 118 129 81 88 104 95 94 148 111 94 122 80 81 58 115 81 80 88 83 67 67 70 92 73 59 66 75 82 84 64 79 64 94 58 84 79 84 75 65 108 51 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 2877 1568 738 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 205 90 55 75 75 374 65 60 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 714 1027 2671 2025 4242 1300 1296 2215 1124 1439 800 2473 513 467 2181 841 588 982 617 2181 1554 1285 1015 1190 881 2100 682 1200 2474 1547 2434 805 1415 2048 1381 1290 1447 1720 892 2417 1316 757 1908 1948 2362 1652 2024 2203 2404 1428 1694 614 1193 1497 2547 942 1400 1065 1434 1414 1630 1651 906 1640 1305 2305 3510 1652 1327 1087 1481 1135 1614 723 2159 1117 1244 1782 734 1596 773 474 797 1673 753 1077 1147 722 1467 1688 1220 1252 2330 915 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 99 140 87 50 61 248 201 121 104 57 75 193 76 61 128 82 210 90 269 85 104 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 173 135 102 454 75 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 110 79 122 242 105 118 62 166 192 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 56978 83909 115683 110950 79292 27530 73831 41697 44713 29407 42680 29471 23529 2463 20007 6704 17220 101412 34906 25238 15877 8979 42993 25185 13158 65209 7582 52326 23449 13764 45054 28317 6015 16100 106778 13624 37631 8525 12975 19277 38779 34284 7939 20931 41528 27673 11865 35298 3233 41749 29664 16787 29334 33442 5015 18953 14727 115264 10052 24056 27387 93315 18811 21666 4301 15480 23900 24902 19368 36458 27191 75316 23169 11742 39491 113331 18062 18160 24607 22576 55044 10312 85693 20592 33850 30701 45771 112939 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 242 284 382 440 7617 119 4173 812 738 616 635 635 183 386 76 235 251 250 273 231 165 139 151 207 1025 87 250 166 107 847 469 135 216 264 305 158 262 296 420 276 91 208 541 564 158 632 83 642 162 207 404 732 107 175 81 394 70 232 533 7958 214 75 117 335 234 306 583 236 321 2877 273 252 535 271 179 214 235 287 138 331 306 121 291 626 1063 333 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 495 446 352 804 329 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 91 88 96 64 74 63 77 58 78 91 109 55 58 114 89 93 71 76 128 58 96 119 73 101 61 65 68 57 61 57 112 122 73 78 70 85 78 74 130 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 59 173 119 189 103 124 63 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 83 407 305 66 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 82 73 200 157 237 97 234 96 100 106 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 93 912 1059 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 168 85 264 434 785 841 545 1330 1973 1512 1158 637 216 550 123 423 186 1828 1385 1111 102 329 183 3262 181 1437 887 301 1357 1614 1281 197 1248 191 340 410 682 1904 1329 1289 401 270 2180 1681 238 1403 780 582 1217 151 280 277 367 619 1156 1156 766 1174 1530 587 394 725 485 1668 1151 2034 199 1316 1400 462 1406 128 296 656 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 8772 6699 17026 26000 13596 23842 97168 81684 28578 11877 7846 9809 2205 6865 13542 85809 65569 46197 7369 12327 5109 110251 2447 26560 14619 4199 23235 79221 60631 11833 52728 3355 5187 7682 37771 96309 63488 25319 11478 3794 100196 77336 12073 63001 35757 22366 62055 5405 16581 4027 17167 51836 12170 48063 78090 13099 21351 25138 79016 48921 89984 10869 62147 64244 26256 65636 7921 18260 1826 16852 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 83 79 59 71 120 101 135 105 141 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 107 139 148 412 549 393 360 1569 799 153 612 93 203 144 470 346 256 58 112 366 558 81 618 454 128 506 453 243 120 200 191 404 486 305 548 64 282 1269 705 132 417 284 255 238 296 1118 341 87 139 123 163 247 379 193 467 87 660 317 299 321 187 400 99 307 230 222 338 150 94 61 932 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 137 76 95 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 200 191 470 215 1403 81 2270 243 358 526 372 171 382 224 491 496 180 164 78 110 89 151 143 613 187 2401 2185 408 2045 396 78 355 161 180 150 211 199 732 399 72 470 379 406 346 454 600 97 354 408 300 361 187 86 243 257 1267 94 261 345 318 504 906 174 166 146 373 449 397 124 556 218 117 340 209 81 94 268 418 476 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 80 67 275 62 102 356 280 235 471 238 90 164 98 221 61 166 137 92 140 200 510 72 394 306 87 417 155 129 345 128 146 142 222 154 251 157 481 221 66 363 212 130 186 147 320 140 69 88 56 120 285 104 154 119 249 314 104 154 150 319 315 184 66 191 424 428 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 67 102 195 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 85 127 169 102 101 373 116 139 79 123 80 208 245 93 62 173 88 66 86 61 128 93 150 67 315 124 57 107 103 53 89 299 69 102 172 65 75 64 130 75 61 223 357 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 210 355 293 220 441 240 187 148 241 174 111 109 484 368 248 95 360 228 147 164 69 108 165 130 279 136 409 218 99 309 213 106 172 105 375 176 58 74 58 144 158 154 225 224 135 126 229 138 273 179 182 75 175 319 453 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 109 175 109 65 322 105 104 66 102 89 83 200 196 133 181 92 61 73 84 94 134 73 277 136 127 67 63 61 218 108 120 72 72 142 75 68 118 54 80 93 59 76 203 252 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 3277 2563 4368 7314 3736 3479 1983 2062 4087 5962 5329 4423 3786 3798 580 4157 1100 3038 4782 11709 9214 6781 823 2968 2459 2546 8029 2351 4458 3293 2194 4077 14266 2025 3844 3202 3730 3813 1594 2212 3046 5983 10288 2301 7474 4599 3836 2147 6388 586 5114 3335 3802 1008 5275 4131 2180 10765 2276 4361 855 2175 2564 2497 3625 6872 2775 1375 4434 12866 1986 3515 5809 3903 1024 9653 3194 6192 2851 10337 4685 3056 9172 2322 880 4910 2477 1278 3882 4410 4653 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 94 471 412 2220 353 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 85 53 64 102 86 88 71 65 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 474 845 185 1288 487 423 1281 695 187 456 131 355 292 195 115 88 330 797 179 1387 917 230 1216 286 192 172 250 277 391 402 288 124 1474 594 210 526 448 438 216 273 1241 186 68 235 195 653 170 739 142 245 789 502 438 87 155 162 508 202 219 140 151 162 1055 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 65 75 76 208 307 125 120 117 73 50 77 94 62 132 89 75 82 199 65 328 240 84 314 107 103 114 113 96 69 112 96 87 115 88 70 74 106 82 212 74 103 75 85 124 114 64 134 90 71 84 62 64 102 138 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 134 120 339 267 1509 69839 466 90388 80049 65845 94840 69908 22166 130 61076 10498 38283 166 55634 37318 25230 205 178 9212 31495 95479 12370 91686 74352 21646 92166 51130 231 38522 136 35269 23276 191 31059 49401 43873 62807 301 33412 87674 70299 19906 89035 174 60886 35419 43127 30826 88748 227 37590 7374 190 21680 19161 319 708 29998 62696 297 30895 44591 305 76269 52494 42644 266 47627 32371 74986 187 38992 43519 16084 37046 346 224 138 12011 253 90249 83967 148 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 147 222 201 2318 465 1418 807 574 450 6313 2373 158 2151 85 207 91 340 221 134 123 1012 1023 124 970 558 148 798 293 54 229 195 211 1026 1547 242 415 77 209 5451 2486 124 688 101 419 218 288 219 4629 65 238 55 68 138 135 1294 2468 174 434 228 285 2756 297 268 1024 281 254 568 86 222 284 136 196 66 194 4006 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 74 68 69 108 168 148 113 79 139 234 90 228 197 59 103 174 276 210 100 153 105 195 80 188 71 102 147 75 55 86 163 183 429 156 311 138 83 306 67 80 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 93 107 113 160 464 214 75 86 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 789 638 516 896 403 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 529 224 329 354 322 179 400 248 99 164 153 235 166 118 56 169 454 60 283 161 210 316 131 147 111 125 125 121 175 251 110 429 213 241 181 98 117 154 378 140 122 68 342 535 89 191 116 142 171 189 139 205 131 117 258 153 114 123 71 370 486 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 689 662 1973 1798 1081 1457 1538 1337 4672 2368 1653 707 1619 247 1082 1352 2257 2144 1474 960 1153 788 1239 2772 451 2545 954 610 2061 1982 1325 1057 818 992 1830 1079 1078 2252 2263 2093 1999 2495 3131 2344 513 2001 849 1087 1779 1025 1523 2763 1239 1638 815 875 809 1652 1177 770 1573 737 2335 1284 3081 3210 1803 2473 713 1834 844 1201 1449 1419 1889 819 1593 1226 1026 1221 2570 4218 1171 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 819 299 1768 666 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 74 125 144 68 67 55 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 73 55 280 74 103 71 110 63 79 136 99 67 63 110 60 108 111 92 100 66 65 70 66 74 80 72 105 61 68 67 73 72 89 564 92 61 94 62 106 71 93 83 61 98 80 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 1320 4098 2100 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 91 105 99 214 372 161 172 311 86 95 143 156 116 305 201 134 61 60 207 75 378 222 130 275 266 77 85 142 62 95 189 278 142 317 129 58 171 138 111 82 172 257 164 87 76 79 168 198 113 242 76 170 195 165 187 86 171 95 215 109 88 169 74 62 226 327 135 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 615 578 1487 515 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 75 165 140 611 55 439 72 89 71 181 86 79 65 99 69 87 154 69 70 76 80 66 57 55 65 72 66 106 77 109 80 123 95 125 60 122 589 85 66 54 114 72 182 88 96 53 74 125 103 174 102 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 423 460 144 159 477 143 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 106 108 3842 3411 79 67 190 188 77 170 309 128 55 285 186 84 93 240 302 231 117 159 144 241 59 93 284 60 82 106 59 140 137 107 98 1378 4854 82 183 181 66 446 2096 217 287 56 134 69 72 114 331 61 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 332 184 191 314 169 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 215 143 130 174 239 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 84 62 73 135 78 112 87 73 55 81 103 140 89 108 82 84 116 86 98 83 58 56 95 96 68 56 64 62 118 102 57 58 78 52 69 60 90 101 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 102 418 143 97 150 55 59 103 109 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 67 261 287 101 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 260 213 64 154 68 150 56 148 122 55 203 198 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 70 58 64 154 83 79 50 105 62 57 69 58 61 137 80 65 66 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 59 93 93 95 81 88 81 62 68 76 76 88 114 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 105 78 68 134 64 81 84 64 78 70 103 87 133 93 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 588 404 1014 929 551 307 254 260 373 340 67 365 115 303 486 106 203 132 121 474 295 124 495 119 203 122 164 605 206 173 270 218 329 694 127 193 194 941 123 170 122 287 362 211 259 157 311 256 285 504 347 170 100 146 606 139 405 74 76 197 206 362 118 297 274 527 631 223 284 267 511 111 338 404 172 175 332 774 227 151 271 380 759 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 113 194 131 151 276 65 255 220 122 126 403 124 64 359 168 94 71 101 271 328 255 106 157 196 302 92 176 372 86 139 137 65 143 170 179 166 55 153 107 185 205 104 64 472 242 60 272 157 64 109 302 68 100 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 80 71 165 55 60 98 61 60 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 22755 42355 63257 53494 7405 68256 4945 65485 74801 71019 74132 62952 34294 7003 49645 12491 45686 61474 64060 46743 25950 44887 34556 19807 27205 52988 14514 59186 73316 26587 63209 57919 19499 32548 61632 25684 51933 46649 24472 43160 65171 49978 25897 29616 71178 60028 23884 70328 11559 73704 62371 43952 60930 75546 16238 70915 21044 72606 20383 32907 4938 10797 37006 62751 14905 36822 54302 65175 58507 71899 65686 3719 45370 24639 72369 52529 55398 40670 51808 40384 18868 61728 47015 27222 72468 64296 71042 62217 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 58181 37516 47279 55405 44619 30080 40482 42687 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 69 74 190 107 53 125 78 74 119 74 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 59 123 114 506 240 252 143 84 1010 56 112 468 236 132 134 1021 212 100 580 566 226 791 122 192 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 78 171 69 177 103 81 222 172 99 77 302 424 70 98 65 150 125 256 95 87 142 106 65 77 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 814 77 100 90 135 71 114 165 60 70 73 95 59 104 1170 92 64 164 240 68 54 80 135 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 55 279 101 198 326 87 319 106 265 87 138 445 195 76 79 421 122 63 97 93 60 88 305 253 299 98 175 218 264 100 206 472 101 146 143 77 108 64 51 160 164 213 100 243 129 157 161 98 94 466 246 67 290 120 53 82 64 189 249 115 132 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 1212 5028 1932 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 85 110 187 138 5420 247 3468 459 550 506 132 92 70 86 112 202 389 228 137 106 153 55 910 549 281 462 290 150 187 191 188 85 117 67 248 361 211 196 155 59 482 86 474 114 158 169 110 134 261 215 59 54 3496 9398 121 221 123 192 320 305 85 232 295 2946 175 147 611 183 288 276 181 207 88 109 150 215 109 159 246 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 122 57 113 59 65 735 269 97 113 128 80 97 315 77 328 65 699 82 55 662 238 58 104 75 244 268 61 116 63 122 225 84 419 561 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 66 72 75 108 63 61 60 109 69 65 86 53 64 69 73 62 63 55 83 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 566 388 311 1243 485 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 84 111 70 158 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 66 100 65 69 62 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 59 61 104 64 107 91 97 76 67 60 176 72 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 80 103 98 114 57 59 76 67 86 70 100 71 105 68 101 52 84 55 87 75 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 87 106 115 94 89 68 67 106 127 115 63 155 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 55 773 2024 632 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 75 106 137 51 79 128 266 52 153 91 57 113 98 113 80 106 55 82 116 96 75 67 258 58 135 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 259 156 94 206 274 101 306 92 309 97 97 400 133 93 435 75 53 130 86 132 227 215 258 63 67 171 195 402 113 208 478 114 111 122 67 118 85 62 55 196 151 199 99 455 165 118 111 116 97 77 487 96 204 245 194 59 97 87 228 145 156 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 3327 14982 5044 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 66 585 2514 840 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 64 85 78 74 118 131 151 127 81 71 71 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 117 304 475 105 209 191 86 67 96 202 125 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 74 126 88 57 56 163 105 71 69 56 59 75 96 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 96 75 106 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 61 118 89 70 64 60 94 69 106 112 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 77 210 56 141 133 77 264 228 93 283 129 118 325 90 89 110 166 117 191 51 101 108 298 60 186 349 126 69 89 72 123 134 137 151 78 106 374 135 180 173 129 113 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 134 97 187 75 77 113 77 56 72 83 71 95 55 139 77 116 63 53 67 80 68 60 80 74 124 160 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 66 168 180 85 113 84 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 60 94 130 59 74 99 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 90 355 245 183 109 455 573 88 127 326 81 210 195 570 73 176 139 87 255 262 104 171 289 312 190 137 129 210 234 111 379 221 473 501 330 385 411 92 167 232 120 74 137 99 335 321 245 149 342 275 134 214 566 255 267 214 456 106 108 151 272 192 75 548 310 187 140 179 392 275 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 623 220 286 1043 373 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 63 337 222 1995 58 454 330 80 146 1131 286 61 147 116 64 364 400 76 86 290 436 204 204 609 76 73 76 98 115 98 715 274 929 133 108 118 78 956 438 143 774 3562 260 104 396 116 516 164 96 1086 384 79 113 164 552 93 575 64 368 784 130 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 121 122 113 162 115 101 128 86 122 70 165 62 80 116 83 74 80 98 88 84 51 101 75 103 159 73 109 171 57 89 100 57 65 126 157 106 114 190 109 69 111 155 72 127 106 65 62 95 120 70 63 168 59 93 58 129 64 150 66 155 196 118 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 87 58 73 52 52 88 99 61 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 66 63 58 71 87 82 55 73 63 90 59 54 84 92 86 70 54 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 94 592 125 82 410 142 88 90 190 56 83 140 177 184 105 199 183 74 68 85 54 112 146 68 69 319 209 108 60 125 134 142 173 99 386 860 156 201 113 129 64 573 90 79 176 104 209 137 215 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 159 230 99 195 88 187 104 179 142 201 110 146 72 77 164 155 159 155 93 195 140 267 212 209 204 193 129 181 177 190 88 74 232 226 170 140 217 214 156 191 201 163 146 138 304 110 163 206 284 152 172 145 134 74 197 76 216 210 216 143 167 211 54 310 207 90 97 159 202 175 151 165 115 193 113 58 169 201 144 69 116 70 169 173 201 142 186 217 509 270 232 100 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 77 60 60 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 115 81 130 113 87 111 55 58 62 101 68 77 78 81 89 57 95 76 61 76 86 63 67 62 78 117 58 86 124 58 66 59 91 65 91 118 72 100 99 65 61 92 64 91 67 80 74 98 76 81 54 52 91 74 130 87 82 79 95 84 73 90 64 107 85 68 74 105 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 73 141 657 580 58 141 84 66 72 152 135 223 193 218 169 120 74 146 231 56 63 83 158 225 212 118 246 102 289 157 158 277 61 152 212 164 202 209 176 74 201 210 154 379 865 322 154 183 169 257 224 232 647 221 104 126 169 202 115 268 104 170 150 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 57 168 74 110 64 142 89 195 60 92 93 131 164 56 153 110 216 188 179 63 79 167 56 53 163 162 77 68 137 206 146 207 157 137 167 270 78 211 123 164 77 182 147 118 62 129 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 275 329 317 272 301 139 349 389 285 440 103 103 323 235 188 347 133 194 354 472 249 275 277 187 197 218 461 126 432 293 165 452 399 210 309 364 244 256 289 208 321 435 441 200 180 463 320 167 430 209 304 343 274 130 346 388 232 418 143 393 153 149 272 307 315 285 316 340 302 360 404 309 304 275 368 361 205 422 375 250 228 233 347 315 156 375 398 431 351 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 481 512 1168 1029 1862 412 233 940 798 598 450 932 144 114 1037 507 384 766 233 586 263 758 813 550 285 463 374 400 960 227 777 327 423 664 514 426 817 417 500 994 368 466 544 1122 1008 858 665 1098 1116 307 649 457 582 638 949 154 570 875 415 600 393 985 96 559 600 950 2242 587 394 428 502 515 771 390 819 954 1018 508 587 436 326 184 457 577 426 782 330 410 562 361 849 570 1000 543 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 683 582 1827 1541 1657 908 2069 1081 684 564 353 892 2158 1748 1159 1025 2230 1120 1789 1660 957 972 1625 911 807 1691 2122 1279 326 1576 1214 1146 2532 327 191 1627 1730 1013 1873 1816 835 939 1038 768 934 2135 1820 888 1423 1238 678 1567 231 1186 1929 1675 715 672 1248 652 2265 732 1723 2807 2098 1171 2385 1408 1538 2533 1172 717 929 497 1019 1275 1639 545 1064 977 601 1744 883 1273 1099 1390 1767 782 1125 1819 1205 369 413 658 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 610 232 76 59 245 659 312 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 99 53 53 94 107 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 112 228 68 138 53 75 86 64 68 117 217 292 154 156 65 116 55 160 169 87 93 141 63 235 95 61 148 92 87 85 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 834 674 1079 225 1106 378 1966 1433 207 177 259 267 1631 1467 168 847 656 798 1159 553 1149 160 305 684 1142 1530 711 774 207 1501 230 446 1029 232 389 1260 1020 596 594 467 2415 486 933 244 175 572 336 209 192 1109 221 680 224 660 280 1573 314 124 1416 319 930 684 1314 651 661 1465 319 973 314 2790 865 216 493 996 886 185 1344 1290 666 424 1141 1326 257 1150 862 241 762 1613 729 700 89 432 163 451 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 879 638 185 1327 733 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 55 119 65 80 131 120 76 84 78 111 90 149 62 62 56 95 69 90 58 68 64 68 84 74 89 64 95 91 79 65 81 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 173 71 90 58 74 53 54 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 363 242 562 506 276 211 310 208 316 264 172 291 290 257 542 370 383 399 265 494 203 210 466 374 198 361 432 346 291 385 292 206 395 252 150 437 481 249 370 493 205 379 392 378 210 522 406 266 552 324 195 303 225 294 564 253 301 259 333 177 431 264 230 449 420 217 332 349 258 432 350 200 261 225 292 336 239 422 393 277 189 240 152 347 271 463 399 188 382 393 267 183 257 278 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 77 80 138 125 85 152 80 72 82 103 114 119 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 228 242 524 347 286 200 217 357 464 140 286 356 156 160 392 130 143 223 207 247 216 128 129 183 149 199 166 224 539 120 606 229 196 317 270 300 334 213 113 251 130 194 340 244 311 160 225 414 543 187 178 143 269 128 203 154 229 399 153 117 100 259 102 211 136 84 545 148 296 174 130 130 208 329 140 268 373 137 143 236 203 154 79 123 107 241 160 133 263 100 183 429 359 237 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 63 53 71 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 2261 251 4436 3441 68 860 1050 1005 495 755 2654 4264 886 2480 1413 2538 554 280 1658 971 79 1367 3567 1297 1504 1475 1183 1004 2184 1432 734 1557 2215 743 2100 4510 1475 2217 2933 312 2129 1256 506 2357 2898 869 1362 2019 3150 2682 3259 692 2079 531 1704 296 1406 3717 63 74 1367 850 2092 2601 457 81 370 1273 3368 68 1874 2474 1193 353 363 2709 1759 2104 1229 85 2862 2106 439 339 370 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 91 107 66 72 74 57 79 54 103 89 51 63 65 67 68 96 64 60 74 57 94 60 145 62 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 73 109 67 164 162 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 218 190 385 388 388 331 299 253 320 258 234 503 164 174 412 244 225 247 200 329 252 258 306 187 178 312 196 156 350 267 370 167 242 292 301 334 265 244 175 377 256 203 262 391 376 371 411 413 353 246 412 193 330 337 377 275 220 316 255 254 279 300 270 297 231 304 449 340 170 236 340 207 379 260 327 316 265 278 190 265 218 216 252 360 175 325 189 228 227 275 306 318 392 255 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 243 269 199 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 8825 44107 18412 14471 5395 87206 3062 118321 52671 65543 75400 29734 12770 3816 23256 9100 25664 43071 65447 28512 15829 28532 6197 12815 12534 88947 9968 127716 94205 20131 108750 68277 4894 13004 38369 8907 24509 25059 15534 19834 39131 87830 8239 13186 81788 25123 14536 69408 5906 38330 35779 15728 40755 59783 4069 54967 8364 55583 16693 15288 2007 4680 26090 82310 7350 10401 51133 43479 42569 46595 52020 2724 17951 10180 55004 42935 75100 11118 35726 28550 6527 29789 12875 8193 41812 54555 89618 57384 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 1470 1255 2659 2401 7790 893 1783 3848 1671 1613 955 1951 1336 1420 2447 1595 1318 1895 1420 2355 1201 1449 1874 1452 1041 2133 1544 1486 1928 1744 1856 1043 1976 1286 884 2043 2015 1364 1477 2631 1015 1476 1630 2195 1865 2222 2029 1669 2546 1471 1622 1304 1096 1424 2327 1413 1565 1741 1529 923 1964 1765 1449 2349 1815 4500 8896 1761 1298 1633 1798 1171 1874 1056 1567 1863 6219 1808 1328 1468 1166 1365 1109 2005 1198 2214 1420 993 1850 1772 1579 1528 1912 1411 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 199 126 438 288 814 1129 600 235 578 1026 362 894 176 495 224 367 430 248 129 275 637 509 829 234 1109 1150 525 1262 125 111 238 139 619 69 710 546 385 245 167 208 503 1277 246 370 81 342 347 357 418 723 115 141 235 67 318 477 428 853 82 219 126 73 238 424 1083 271 236 333 175 128 205 553 413 168 295 468 197 423 728 209 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 495 816 1050 970 1464 2135 773 3491 3203 2928 3394 2412 821 154 1602 405 1039 736 1835 1344 875 374 461 685 925 5749 464 3563 2058 710 3311 1849 279 1195 817 954 1172 329 1023 1291 1715 2407 465 957 3499 1823 583 5077 258 2766 1245 1357 1425 2858 237 1544 496 827 662 815 445 1049 886 2206 333 962 1582 752 1707 1662 2080 707 1272 858 3093 693 1690 1001 1089 1334 429 586 728 542 619 2501 3962 946 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 66 307 530 600 410 227 638 860 545 328 548 485 69 74 758 267 639 404 255 521 277 97 676 105 108 78 119 564 592 209 194 149 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 83 108 79 3297 221 1895 140 199 253 145 63 65 64 92 259 75 76 65 271 66 224 221 240 208 59 69 84 262 61 154 79 206 202 96 135 169 106 1307 2363 64 208 64 246 60 137 68 97 1729 72 238 97 255 73 80 112 81 113 123 177 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 136 56 210 256 154 118 112 64 73 272 206 98 200 60 92 71 97 281 217 61 135 198 150 73 77 159 210 218 61 180 258 141 197 176 106 272 265 65 225 88 76 146 78 115 220 143 85 166 135 101 71 96 213 72 184 150 215 184 160 75 130 103 94 317 138 82 110 170 72 224 115 172 184 113 81 88 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 161 265 347 409 107 460 116 498 259 181 259 243 160 185 214 80 137 235 485 383 277 205 159 117 102 387 644 354 82 655 521 334 171 255 169 217 147 104 205 539 634 379 434 477 216 379 250 303 304 149 381 261 256 417 112 369 116 198 99 99 283 361 294 148 453 324 279 428 416 68 438 137 214 179 369 175 302 403 146 324 211 120 309 295 359 192 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 989 1796 1463 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 239 119 174 171 59 67 77 71 156 56 137 129 66 126 92 154 92 86 58 78 68 75 96 111 90 90 146 62 162 71 287 335 74 88 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 107 302 511 2049 177 1001 459 765 609 80 179 67 155 68 518 698 91 200 268 158 279 814 203 1355 2681 153 1118 1376 373 164 54 412 241 240 216 818 544 74 312 595 61 719 309 137 541 96 667 297 86 525 186 1052 168 106 808 710 1364 380 198 110 273 297 682 469 1000 82 809 84 159 452 155 327 488 375 275 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 82 243 147 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 80 198 378 135 157 118 80 112 63 79 180 125 134 131 98 159 89 152 102 91 63 149 172 101 88 85 79 74 166 108 182 183 194 224 110 142 178 92 79 75 121 59 77 186 136 76 61 159 749 181 68 176 75 242 70 75 137 232 72 99 85 94 112 168 115 156 105 75 71 73 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 545 69 93 112 567 64 205 86 92 100 70 61 68 139 118 65 63 102 264 280 54 118 52 94 193 380 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 100 103 160 189 264 525 207 278 299 285 400 206 144 85 135 107 156 247 227 244 91 154 127 455 86 381 609 86 282 358 124 142 120 207 134 89 146 190 149 279 174 175 343 145 127 405 127 285 227 127 170 256 117 228 52 108 88 302 156 387 136 286 162 210 311 127 513 284 184 174 235 201 326 108 233 202 245 185 145 91 159 159 119 219 311 125 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 1312 834 1923 2762 2026 1763 1791 970 1619 3133 2405 144 2591 1498 3913 920 2213 5842 4513 71 1098 2310 1857 2220 1861 2930 1379 2828 1922 1258 145 4133 1147 2977 3297 84 1859 1784 2140 1629 204 4624 1524 2936 2336 1703 114 1419 2906 4738 1694 1758 207 1477 1447 822 3168 2726 5004 1703 319 3126 1946 94 886 2981 1795 6115 3246 1456 512 1072 4143 1343 5703 1266 90 1434 1630 76 1461 1485 957 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 1602 1090 1820 2578 3193 2667 2115 1410 2206 2954 2730 147 2766 1713 3910 1326 1999 5483 4448 96 1180 2423 1981 3299 2072 3632 2410 2615 2709 2421 202 3676 1425 3421 3055 108 1978 2167 2494 1498 188 3969 1587 2379 3062 2322 178 2173 3107 4180 1964 2069 221 1807 1466 1155 2536 2751 4393 2462 372 4032 2113 139 1485 3063 1693 6358 3726 1985 776 1087 4465 1283 4785 1345 171 1727 1854 57 2058 2092 1299 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 160 67 74 107 78 68 72 73 60 64 55 106 79 54 83 81 66 61 91 92 70 86 60 107 67 53 78 75 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 306 164 729 690 401 204 245 383 835 375 211 571 696 156 638 223 292 279 114 672 534 193 370 433 924 226 377 334 260 589 277 241 736 250 417 837 393 455 648 143 309 337 275 744 184 545 183 648 577 574 402 325 290 267 349 229 341 483 203 334 528 232 258 445 255 71 170 627 486 235 665 584 666 193 222 701 477 705 196 63 554 356 241 241 239 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 71 130 76 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 1834 244 141 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 136 149 174 179 261 182 104 206 236 204 170 235 96 106 155 142 93 97 129 113 148 215 144 135 149 134 77 276 132 287 195 144 220 225 142 89 188 122 186 170 109 158 198 240 144 100 198 144 135 238 108 192 181 182 112 174 200 131 207 140 171 113 56 149 222 200 120 165 119 84 224 192 167 200 185 151 117 91 229 130 171 195 148 200 131 129 175 167 171 161 156 193 167 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 10117 3249 12924 13904 221 936 146 1608 2613 2231 963 1059 846 70 1024 709 1332 5391 2988 1659 1612 105 2953 688 726 4049 800 1064 855 951 1607 2393 295 1417 3690 1514 823 93 661 794 1175 2234 122 2022 539 719 1096 4897 85 2047 926 1267 961 1153 81 2584 439 3538 592 905 233 193 1114 728 134 1680 3324 167 812 836 1031 139 2350 1536 2381 2800 1992 1376 888 1835 4918 117 8271 550 120 1076 999 6564 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 158 119 108 78 70 70 214 84 124 105 75 102 83 73 69 87 60 118 94 72 538 103 69 59 71 76 90 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 343 238 183 657 206 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 5362 1140 11093 8304 1858 3429 1150 3806 3024 1429 2596 14473 7373 1977 10319 4755 13195 1091 1312 5366 5392 306 4498 5974 8793 2252 6058 4129 1938 10018 6283 2001 3492 5132 1638 4343 12044 179 8281 10441 5480 1302 5067 4912 2784 13187 9801 1795 2681 3484 5442 5344 4296 3139 2950 1749 4383 1090 8031 8204 1217 1891 5904 3040 3321 5738 2632 215 848 3699 3458 1151 7476 3986 2476 760 1390 5059 3149 5264 3774 289 7810 7046 342 2336 1629 1201 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 273 246 208 326 176 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 520 608 332 1212 407 524 390 658 406 704 261 67 732 557 327 334 628 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 348 308 181 593 669 171 70 518 288 440 556 76 451 83 905 531 91 111 596 80 456 120 78 707 67 76 473 479 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 401 587 490 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 120 118 174 150 63 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 261 283 383 229 9079 226 5021 608 255 207 290 541 119 79 166 60 365 92 153 129 163 131 171 154 156 311 116 474 155 225 358 109 75 206 440 201 151 97 197 300 133 161 210 111 334 212 451 115 185 246 353 115 361 318 57 131 77 94 114 142 2898 6551 147 234 238 204 113 129 91 186 412 3306 204 188 277 59 56 107 173 143 225 87 137 242 108 191 215 226 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 319 231 767 750 680 955 948 489 590 1059 555 194 715 278 591 287 408 1019 610 125 205 405 485 1506 310 1226 669 442 1229 604 331 864 303 667 970 108 456 629 729 525 419 668 630 1029 307 930 249 746 504 909 457 539 346 482 272 354 522 629 737 493 362 708 582 231 346 522 557 764 598 843 220 517 756 367 1124 253 152 614 367 90 403 588 328 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 58 51 65 88 64 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 152 100 264 381 927 102 769 155 303 186 205 646 302 95 435 125 154 125 194 372 317 168 324 224 335 101 145 71 178 179 222 157 311 86 426 525 65 252 383 276 197 295 270 232 451 79 219 216 215 221 322 252 178 211 201 164 113 248 688 701 1000 125 103 251 402 241 72 113 216 206 510 251 215 301 65 150 226 111 299 224 394 375 83 126 180 107 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 829 86 72 470 1127 58 968 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 91 102 96 156 362 248 286 224 367 186 260 159 143 129 95 195 74 389 202 207 97 134 55 199 309 168 135 139 217 415 296 210 132 240 209 96 185 146 164 361 73 207 278 212 149 202 149 115 222 222 245 85 195 151 124 278 218 210 312 59 362 123 154 291 115 250 133 198 227 86 450 121 189 130 194 100 177 72 154 177 121 287 290 68 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 106 117 230 143 193 91 76 118 163 70 72 149 125 79 119 140 223 174 65 162 150 70 61 222 127 78 98 86 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 990 1023 1262 1895 2302 697 1077 993 835 728 1434 1044 282 798 158 262 867 525 416 306 89 598 256 330 1063 156 1045 745 183 1061 590 77 320 677 320 499 76 495 341 1058 533 198 2211 810 277 760 59 849 381 360 733 1844 425 134 1054 158 485 940 2075 348 474 449 501 153 1074 1079 1043 1280 291 302 600 1182 425 373 440 416 530 198 1114 296 301 1507 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 75 82 83 105 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 141 188 87 127 237 96 250 319 151 184 159 162 225 207 85 134 135 127 175 64 76 182 127 54 101 136 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 64 69 67 65 63 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 82 130 65 79 145 80 111 121 72 126 53 113 112 82 66 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 128 130 438 114 200 4085 231 5458 1626 1111 5841 1694 359 697 230 1253 260 444 200 95 305 292 6745 352 6419 3558 560 5496 324 369 286 345 974 341 321 568 872 100 95 166 4954 530 538 4078 1969 943 452 401 3015 279 236 159 156 476 235 96 237 391 2780 187 328 256 285 3652 584 1714 79 429 368 2253 174 293 427 592 567 487 102 204 1909 3126 290 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 712 985 216 205 403 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 315 89 117 1400 142 1667 1132 1786 1520 977 137 59 966 109 365 575 100 357 137 131 378 1600 112 1682 1997 307 2224 638 87 100 380 178 98 140 469 728 184 110 1277 812 345 1883 77 1845 516 66 188 1140 98 251 145 153 121 292 2023 117 278 391 117 1104 768 150 53 739 240 1913 200 197 394 408 106 225 77 1108 1386 278 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 201 390 135 121 282 118 83 401 344 260 395 64 83 65 68 254 64 248 159 183 79 173 273 111 180 157 233 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 87 82 229 5494 136 7628 5881 8502 510 396 6831 1520 3125 409 79 210 3013 1429 8910 4437 1960 9000 685 198 417 3506 3958 737 725 7680 6771 2423 650 69 263 341 5774 773 81 2070 503 51 3250 1057 838 5996 176 622 80 155 634 76 127 414 5696 9402 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 62 232 436 392 411 580 365 182 114 215 184 218 163 591 204 241 73 79 191 490 160 382 448 135 502 1949 173 137 325 94 258 268 164 400 223 664 173 212 802 740 164 126 115 511 1660 102 93 200 100 98 191 300 277 1148 1245 201 144 358 173 1069 126 1799 377 191 132 102 102 605 617 257 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 54 87 59 73 64 90 89 65 74 65 53 96 80 59 66 54 70 84 79 79 84 82 55 83 78 76 60 74 160 61 119 75 138 61 72 91 66 61 102 67 73 65 80 95 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 1346 2059 945 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 1356 1923 2026 139 107175 142085 32626 68126 139614 10518 3876 248 14848 5575 10661 7841 75 2959 3619 1446 3591 4107 84674 5158 160927 150612 8901 139131 4511 118 3539 4283 6701 6207 5838 4794 8854 8992 190 152 407 61668 2987 12296 102910 175 69802 15817 1170 6870 49021 1839 1529 558 1282 2555 2808 6564 99463 1034 6244 2285 3363 138562 16113 19616 9412 8743 59648 3374 1591 7913 15554 3156 129 10698 629 1729 42327 58323 5038 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 78 79 62 71 62 60 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 379 129 342 138 76 256 90 102 121 133 139 59 69 113 121 115 89 109 75 258 412 115 73 59 66 89 59 261 80 80 132 104 93 81 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 84 169 72 58 67 59 69 58 68 109 82 78 68 123 84 92 101 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 446 364 579 694 124 594 102 76 783 549 525 456 68 883 345 134 642 188 340 330 608 560 433 431 217 298 302 874 145 857 567 241 825 567 282 332 187 426 593 375 437 331 644 661 71 309 772 776 212 635 314 575 329 340 66 512 629 278 512 177 475 226 487 97 118 368 389 304 477 448 664 576 627 569 52 411 390 399 381 69 538 447 399 500 299 489 521 332 543 557 823 433 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 484 356 385 520 266 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 7994 3663 121 109 121 276 81 52 63 180 89 129 86 76 66 53 65 89 70 68 59 192 74 178 56 184 63 62 202 117 2306 6116 95 118 134 64 2920 92 295 92 58 57 96 70 90 145 216 94 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 127 75 104 50 59 83 75 59 62 61 107 140 67 57 70 70 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 3156 1981 110 78 73 112 84 53 60 58 80 58 75 73 170 78 72 1810 3506 70 65 2382 53 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 80 59 82 86 72 56 60 76 69 61 62 66 78 86 71 81 59 97 64 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 135 133 96 1301 67 999 225 302 230 501 183 81 109 57 90 231 118 115 101 151 71 99 333 158 140 86 330 167 125 238 123 174 85 157 112 201 197 169 206 113 323 157 346 89 138 165 172 122 368 157 83 281 87 88 748 1030 101 96 198 131 272 303 179 201 677 156 145 567 212 145 145 173 91 147 130 68 230 236 454 268 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 265 94 355 415 91 140 370 252 103 321 140 208 101 60 91 110 98 124 243 236 154 78 197 96 125 175 66 196 409 131 217 320 139 189 133 92 419 231 59 93 107 232 167 130 141 81 193 303 110 81 172 251 181 65 126 53 172 165 113 76 172 160 223 160 330 253 221 74 58 88 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 75 104 82 119 113 141 126 58 151 152 119 105 100 61 91 145 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 62 159 133 330 113 182 132 62 150 422 359 259 88 56 69 53 105 152 61 55 114 108 167 86 63 76 71 100 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 1024 717 64 73 76 63 69 79 92 593 840 69 85 67 445 87 59 64 60 100 60 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 135 105 162 187 24880 15835 162 89 64 69 70 70 55 85 53 135 115 64 180 66 69 81 74 95 70 70 78 73 91 74 14085 24494 58 62 59 60 57 14885 74 78 87 72 74 124 196 57 68 111 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 151 201 132 106 127 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 192 272 141 78 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 4414 2155 8370 6792 1664 1965 1283 1564 4836 2218 1745 13522 7858 3230 11357 3374 5744 1588 10418 11190 9065 1542 4435 8750 7881 4058 3364 3051 1508 5440 3491 9134 5162 10553 1752 10623 12285 636 8821 10267 3456 8469 6589 12793 1694 13297 5483 3619 5150 4692 3111 11556 3726 1366 5492 10840 4427 1821 4626 9719 872 2185 10360 1618 6129 10563 12458 1108 1133 4663 2206 1158 12899 9051 4730 1872 9537 11724 3010 11599 2493 1026 8202 6243 1874 1413 1125 1652 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 4673 15440 8311 9161 335 9559 346 9332 10081 10156 9171 11095 7266 268 7145 3776 7354 14047 13917 13514 10253 13734 3371 5965 4142 9349 3302 9429 9363 6593 9254 12012 636 5931 14028 4762 7562 13816 7117 6754 9396 13713 751 11067 9526 11448 5626 9406 489 13797 9964 5784 10382 9338 495 16001 2720 12771 5223 5834 116 276 11449 11038 517 4665 14338 14333 10927 10005 9500 175 14659 4697 9932 14177 15741 6074 13066 13391 2131 15893 5538 4647 16379 9671 9196 10057 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 68 72 63 8679 8936 88 109 136 8264 9689 7010 8412 5632 69 7114 129 1692 81 8005 66 5298 151 81 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 994 462 179 735 384 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 196 137 178 241 1305 121 553 350 297 351 197 299 125 182 65 173 52 250 232 240 198 93 119 111 819 71 207 131 486 567 125 108 59 56 234 112 111 103 308 322 115 228 284 221 92 308 153 517 82 97 266 293 146 194 63 241 107 183 789 301 108 169 241 354 280 198 182 429 293 170 168 148 137 172 112 270 60 218 149 176 415 562 143 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 107 122 191 170 175 159 54 149 138 99 182 165 81 85 91 117 182 128 280 135 110 78 181 85 134 156 142 180 107 195 150 138 106 138 139 103 164 129 132 134 174 161 150 177 203 180 113 114 78 86 111 180 160 168 101 94 150 158 214 114 92 132 160 152 111 109 147 87 160 116 131 90 171 119 89 134 77 106 163 114 162 127 151 136 173 105 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 62 430 2028 67 784 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 407 193 856 652 276 481 1713 8330 5821 3309 5094 569 114 2264 225 453 296 80 200 166 70 409 337 1403 8686 206 548 286 320 1486 285 286 437 178 419 797 72 1594 1929 706 62 290 235 5122 3527 413 2406 203 7229 439 354 761 5813 307 80 239 238 270 740 799 593 115 128 185 522 162 147 1821 791 411 224 239 286 6695 161 65 404 362 291 265 142 679 453 125 3853 4702 284 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 81 210 188 90 80 120 111 86 75 193 143 101 69 138 277 194 242 180 93 77 68 222 161 104 93 67 106 170 150 50 112 126 54 123 86 149 163 65 162 54 85 99 132 199 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 161 354 102 1122 146 877 1139 6412 4282 2696 3200 153 1286 181 168 238 829 6218 62 383 172 122 964 127 260 151 100 81 179 938 1164 347 122 4079 1984 111 1880 92 5341 294 101 345 4122 184 150 95 209 739 1313 113 115 194 83 87 1259 553 256 587 97 5326 79 138 236 82 90 196 103 87 2808 3363 158 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 70 7605 6437 55 71 77 68 96 72 62 62 5188 8830 62 175 3844 63 130 64 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 801 964 1289 620 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 176 225 476 266 2861 502 1879 1265 6352 4677 1380 3777 143 63 1518 79 135 196 113 82 72 170 219 180 689 6330 838 500 100 980 272 249 159 101 139 284 202 954 795 593 210 154 2990 2001 126 1618 243 5516 222 148 638 3549 314 86 213 501 2005 3071 72 415 357 242 109 418 1276 422 521 1296 111 110 3831 151 104 306 103 127 402 337 206 394 2972 3240 225 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 91 144 225 341 378 274 457 173 103 3075 2834 210 1857 95 174 61 89 111 1171 507 588 399 108 506 79 100 124 88 288 1284 1480 428 72 96 71 3051 2357 115 925 123 333 83 277 2761 82 83 238 103 227 287 340 142 284 176 1374 502 394 182 202 101 160 54 147 212 101 90 138 88 2134 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 80 81 98 141 68 450 125 66 160 78 61 74 292 108 133 82 57 86 105 64 524 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 323 199 142 730 557 131 475 209 81 699 76 117 114 81 427 236 160 78 629 478 266 354 147 166 356 71 354 395 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 56 68 58 64 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 75 74 64 346 678 644 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 122 78 1207 67 207 74 119 89 88 101 69 85 110 100 71 171 117 72 79 247 67 127 159 257 146 101 52 108 99 62 142 114 102 52 97 261 397 80 112 58 236 153 255 62 54 92 120 81 87 78 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 106 138 176 84 648 127 60 58 121 157 74 75 205 75 146 64 89 104 68 155 55 68 599 105 105 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 58 71 59 348 81 64 138 89 65 71 78 262 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 73 72 214 179 58 211 130 88 104 198 120 62 77 116 63 72 323 164 75 74 119 77 63 80 114 94 88 115 76 115 89 114 156 88 100 73 112 61 75 165 136 125 74 128 72 97 122 162 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 569 1656 1366 962 441 3523 455 5701 6262 4490 4172 1153 1638 71 813 660 1080 2070 4022 865 699 938 607 687 381 9522 513 5850 3728 1125 6441 4845 285 589 2127 500 1536 784 810 671 3267 3325 299 558 4686 1296 955 4938 162 5164 2968 524 4016 3600 144 2421 295 2617 629 1454 104 405 841 3264 121 579 3496 2019 1834 3452 2951 121 1210 531 5600 2140 1989 557 2709 830 264 1022 666 607 1917 3086 4719 2889 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 77 633 293 311 57 109 63 307 169 93 85 73 82 304 209 96 186 87 521 96 91 78 64 246 83 80 124 292 622 87 195 300 96 60 283 67 428 64 146 111 102 55 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 182 248 103 62 182 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 95 81 262 157 260 377 106 69 337 72 193 85 144 86 155 95 191 127 89 165 86 588 382 153 76 85 66 68 172 108 63 84 82 90 72 171 421 75 68 128 198 135 84 72 128 127 107 131 129 161 151 412 61 218 81 167 82 66 208 123 104 187 132 72 152 132 123 165 125 73 124 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 71 83 103 114 91 192 144 109 118 65 54 137 166 148 63 302 124 71 124 141 63 99 117 63 95 157 81 130 92 200 141 56 63 90 113 83 76 74 131 98 139 54 72 138 103 88 81 141 54 128 72 81 162 76 60 116 146 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 1133 2631 1099 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 80 139 167 114 90 263 94 95 56 196 240 91 179 90 182 115 102 255 149 92 143 113 184 84 97 138 118 106 102 131 138 121 101 98 78 83 130 218 129 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 630 706 653 903 456 663 277 841 680 472 522 556 351 461 259 265 518 1598 1002 735 229 276 637 120 1240 193 980 503 256 1072 1527 70 184 227 329 1002 294 227 143 834 2210 66 498 603 428 393 669 126 557 306 226 793 531 61 966 136 687 251 621 324 433 594 264 74 334 1246 327 679 783 842 209 542 332 332 643 1093 268 459 1045 240 680 724 429 337 575 1009 652 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 79 174 64 257 153 105 76 69 177 383 119 86 74 182 134 65 221 74 174 308 166 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 62 406 235 118 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 1515 1979 5467 4156 7706 2650 2619 3865 2298 2841 1652 5266 940 897 4400 1757 1203 1974 1235 4217 3162 2662 2198 2417 1784 4331 1447 2446 5101 3096 5111 1619 2833 4256 2679 2985 2913 3583 1825 5077 2791 1581 3839 3905 4588 3613 3994 4340 4960 2955 3351 1300 2548 2997 4938 1904 2865 2240 3020 2817 3188 3351 1816 3301 2570 3986 6128 3326 2629 2343 3000 2169 3514 1592 4259 2280 2029 3600 1518 3193 1574 904 1620 3290 1688 2084 2391 1641 2981 3463 2707 2698 4782 1829 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 93 80 116 87 284 153 67 201 208 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 8983 13137 17623 17595 11988 4231 11284 6285 6815 4429 6591 4445 3489 392 3041 1011 2588 15901 5294 3788 2442 1364 6746 3821 2003 10338 1149 7958 3591 2077 6762 4202 945 2466 16962 1976 5742 1280 1878 3018 5853 5278 1181 3093 6129 4369 1747 5135 471 6263 4492 2570 4257 5192 723 2720 2271 17609 1529 3559 4158 14047 2665 3267 636 2287 3579 3756 3024 5666 4154 11602 3508 1784 5886 17519 2641 2683 3638 3450 8685 1589 13342 3044 5219 4720 7074 17754 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 1854 976 173 169 135 118 104 83 66 76 58 210 68 65 198 58 51 80 97 81 128 123 131 147 75 146 251 1948 119 60 751 74 61 122 60 70 83 130 193 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 195 165 152 281 126 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 90 121 298 129 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 93 114 153 72 247 382 293 274 74 99 68 325 260 199 73 601 235 170 82 254 315 230 210 57 88 146 353 256 249 130 397 311 58 289 129 121 230 78 98 168 211 123 201 292 149 124 145 64 277 202 398 235 244 106 256 68 110 265 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 1573 1223 3037 4573 87 2360 4213 16933 14522 5164 2066 1397 1749 410 1234 2460 14877 11608 8140 1386 2154 929 19154 463 4744 2556 783 4148 13854 10636 2128 9249 649 900 1359 6657 16716 11074 4513 2008 722 17481 13723 2187 11045 6437 3987 11162 1009 2901 759 3122 9125 2171 8302 13755 2313 3804 4454 13868 8515 15731 1923 10922 11229 4792 11598 1429 3207 360 2988 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 55 66 71 256 127 97 66 59 119 108 71 81 59 65 62 101 246 123 63 63 181 68 115 71 154 244 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 84 178 270 55 267 253 66 242 88 82 67 111 65 117 57 57 68 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 64 79 95 77 82 68 125 77 72 63 60 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 207 389 138 220 703 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 72 57 86 57 81 65 81 98 60 53 64 75 81 82 67 94 51 57 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 67 119 97 61 157 81 73 72 142 104 74 129 72 72 66 81 119 62 88 64 71 122 66 84 80 85 99 67 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 71 126 59 73 70 55 95 66 51 89 108 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 2514 2547 8718 6410 10203 3538 4712 5447 2950 4165 3369 7138 5678 2869 1247 3240 1547 5723 4714 5122 4702 4212 1921 6606 2449 3262 7334 4826 7835 2577 3671 5613 6487 4699 4111 5103 3253 7644 3895 2178 4884 5064 5981 5178 5366 4985 7289 4142 4086 1299 4205 4008 8113 2253 4165 2803 5198 5383 4396 4958 1936 4339 3547 5715 9941 4643 2850 3246 4533 4970 4570 2553 5522 3007 2548 5153 2833 4083 2571 4416 4860 2861 4355 3625 1951 4590 4708 2983 3322 6403 3156 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 1015 905 781 914 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 722 132 286 196 55 154 91 63 111 166 125 160 173 72 65 76 150 258 1227 106 82 584 63 143 169 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 11620 14693 13007 10880 15885 11719 3572 10492 1716 6160 9265 6243 4201 1503 5227 15946 2040 14450 12693 3582 14712 8462 6292 5881 3912 5221 8301 7218 10464 5552 15582 11812 3177 14640 10076 5968 7191 5233 16445 6266 1264 3596 3190 76 4917 10688 5130 7493 13110 8862 7134 7933 5370 12795 6605 7149 2672 6149 67 2006 14494 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 2488 1710 723 2973 1663 1400 6881 2444 406 1892 209 681 959 654 422 175 934 3790 246 3457 1884 369 3047 850 689 622 420 890 1480 850 1170 576 6287 2300 364 2205 1416 635 804 566 5293 661 101 376 302 84 926 520 1359 559 814 3023 1050 759 183 878 590 1676 652 755 291 674 202 3824 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 84 162 109 80 1118 432 399 90 192 191 153 123 128 206 286 86 961 468 106 88 70 836 97 495 70 56 716 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 457 301 182 1138 309 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 60 55 67 71 111 80 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 93 196 69 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 78 64 58 63 65 64 85 58 69 79 79 53 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 123 96 288 253 147 216 226 357 690 333 241 105 230 143 205 364 302 226 121 167 104 187 442 378 149 89 315 298 215 181 109 142 277 161 160 348 328 321 285 358 433 345 53 296 118 136 280 158 248 390 192 271 131 126 108 262 166 112 249 129 349 189 472 476 246 350 124 271 118 153 225 211 272 142 207 196 139 181 363 583 193 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 52 334 116 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 633 452 187 787 361 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 68 89 62 55 62 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 86 222 118 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 71 146 79 88 102 85 59 98 61 61 60 60 92 57 65 74 53 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 564 485 63 204 747 70 325 56 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 77 174 70 151 63 104 82 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 81 58 192 138 79 50 75 74 69 114 109 100 73 73 59 66 67 55 102 54 77 62 118 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 52 59 86 57 59 67 53 71 87 117 65 63 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 3195 6349 9027 7742 1135 10231 760 10087 11330 10450 11226 9122 5048 1031 7114 1810 6627 9335 9417 6851 3833 6599 4931 2844 3927 8448 2126 9759 10408 3997 9158 7756 2825 4740 9175 3779 7422 6818 3692 6187 9330 7238 3787 4196 10559 8649 3466 10252 1704 10356 8894 6627 8799 10258 2350 9879 2944 10617 2974 4950 744 1573 5370 8921 2259 5210 7909 10251 8331 10656 9760 560 6689 3649 10419 7567 8731 5999 7755 5910 2783 8779 6965 3969 10170 9470 10410 9021 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 8454 6536 8647 8128 5256 3956 5771 7212 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 63 64 55 71 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 76 136 86 153 76 96 87 130 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 57 66 93 79 78 52 73 117 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 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 404 275 208 865 356 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 844 525 79 115 74 58 158 92 84 83 86 52 556 1431 64 59 444 100 58 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 123 51 105 102 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 73 123 304 85 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 64 60 83 111 86 110 56 81 121 57 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 640 621 2731 910 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 95 113 400 134 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 72 73 90 64 51 76 68 51 78 56 69 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 58 265 64 180 72 97 99 157 154 60 117 458 66 90 143 65 62 52 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 143 110 125 112 102 140 133 131 83 133 75 124 157 138 134 108 140 97 139 200 156 141 135 113 123 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 1150 1088 924 1587 195 879 298 434 1568 515 1320 152 142 1642 350 294 250 800 1125 763 513 385 425 328 817 204 1001 514 866 1184 694 1172 1536 254 313 609 932 310 471 308 1011 1174 361 635 355 525 1269 1821 917 258 166 143 243 583 107 495 1392 534 321 372 1407 66 1346 539 320 70 211 996 408 336 298 272 1294 437 295 126 419 198 415 1008 177 190 301 223 309 863 227 1104 537 716 1557 2022 1151 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 123 60 79 68 51 61 65 63 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 108 138 183 210 158 134 246 213 208 247 194 311 92 415 209 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 522 686 258 377 367 660 361 464 270 1014 192 117 278 176 402 728 463 592 449 342 367 913 721 973 602 605 548 898 194 816 104 205 856 617 442 491 564 679 556 241 570 675 421 333 356 269 265 209 448 387 429 547 415 418 246 197 852 457 859 342 530 621 197 495 768 444 106 421 612 976 594 489 239 365 560 266 115 548 392 653 361 225 360 521 533 231 1140 398 872 878 698 1061 316 367 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 69 947 298 150 262 233 123 256 73 124 91 77 144 77 194 279 292 81 239 103 58 234 60 146 350 99 87 467 311 103 132 238 265 69 301 144 588 1534 56 216 436 90 127 128 990 101 131 109 271 198 356 184 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 1220 2186 1094 1935 896 1812 1189 1899 1351 2476 1149 1453 712 689 1874 1432 1183 1154 1040 2406 1234 3040 1973 2301 1996 2052 1037 1912 2008 2289 921 654 2484 2285 1374 1359 2065 2140 1643 1949 2209 1535 1167 1458 3307 1059 2066 2151 2972 1337 1361 767 1031 621 2136 677 2237 1733 2437 1594 1783 2211 452 3574 2257 1187 329 773 1983 2146 1499 1688 1389 871 2016 996 558 1505 694 2468 1329 737 1043 943 1481 1200 2165 1255 1744 2652 6092 2753 2751 873 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 1764 1239 2444 1904 796 1168 315 1695 1493 1315 1274 1938 244 522 2071 1171 1759 1108 1437 1673 1073 1404 1923 1631 1406 1453 1533 1009 2050 891 299 1387 1491 1252 1540 1304 2373 1016 1334 2465 1275 1442 1266 1635 2253 1635 1989 1606 2284 1631 1876 467 1556 1262 2326 385 1527 2231 1170 1463 1211 1099 274 1787 1082 974 1064 568 1642 1526 1300 1704 2004 1273 1283 2263 1171 1413 1486 1635 1217 280 1318 1346 1317 2186 1275 1511 2118 1381 1947 1312 1993 1588 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 331 282 181 379 296 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 351 312 381 403 666 257 130 793 352 404 207 286 66 61 402 395 267 389 260 354 222 440 484 401 195 355 326 423 404 342 247 160 425 386 297 265 477 277 411 464 226 439 383 313 435 322 337 242 467 268 251 205 258 198 431 73 407 370 358 225 283 231 80 482 401 577 818 259 293 355 340 308 219 183 302 313 523 410 298 297 231 60 231 331 352 336 408 226 462 415 447 363 389 159 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 510 61 632 146 80 126 77 79 70 164 89 79 76 153 115 126 102 116 55 70 97 90 57 141 70 410 89 164 82 133 100 123 82 106 222 64 136 75 103 75 147 97 72 58 108 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 179 207 210 219 151 131 195 211 110 289 93 99 178 202 157 199 85 97 277 341 172 191 241 146 127 151 238 87 246 166 135 284 248 141 225 243 159 162 254 155 167 310 285 162 126 298 219 98 225 174 150 210 207 93 187 214 197 256 101 322 136 98 184 194 175 201 201 250 197 219 299 197 192 207 246 273 178 269 285 153 154 174 281 228 85 349 329 328 254 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 245 358 1406 906 5983 400 1084 3262 727 991 514 935 1430 374 704 832 459 372 223 424 173 426 614 220 153 742 1328 711 766 815 951 631 331 521 524 317 580 616 975 1514 217 201 731 771 1213 679 621 900 1526 181 704 249 718 1280 1554 1599 436 747 455 396 280 633 914 589 1497 3312 7422 984 274 1827 1058 331 648 317 443 775 3200 351 511 1073 366 490 831 1193 615 645 646 520 623 1003 742 327 1002 554 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 6420 5800 17202 14507 16226 8782 19571 10529 6222 5542 3340 8984 19062 17894 10898 9666 22021 10316 16196 16423 9278 9271 16139 8318 7666 16709 19392 11765 3084 16202 11626 10425 23964 3072 1867 15427 17047 9921 17837 17698 7987 9798 10190 6945 8858 20534 17171 8433 13721 12280 6101 13431 1943 11252 19741 15038 6243 6303 11871 6095 20863 6772 15410 28426 19844 11239 21687 11988 15217 24555 10853 6871 8481 4425 9801 12322 14605 5184 10368 8719 5206 15617 8696 12016 10506 13499 17143 6731 10739 19125 11589 3427 4216 6931 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 918 359 71 75 86 67 85 66 61 100 81 57 66 116 86 71 115 103 58 89 75 391 894 57 56 485 79 124 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 375 62 1413 868 164 122 66 53 215 85 71 55 57 237 54 149 85 135 209 84 102 149 86 100 74 198 310 401 137 122 68 812 170 133 80 74 164 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 258 232 1256 74 2534 173 91 397 163 1925 345 576 68 99 316 890 398 580 715 799 103 1225 218 2339 71 96 3092 64 78 1602 470 1918 621 59 97 186 286 158 103 706 414 98 164 1224 560 100 1649 1855 645 1356 70 736 2432 76 92 269 999 460 186 1638 1091 709 120 1253 511 470 578 123 97 178 266 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 8413 6554 11128 3280 11599 3283 19690 14049 948 1164 2065 1304 16132 15193 1728 8214 6628 7915 11652 6253 12013 920 4713 7090 12435 16214 7436 7997 1194 15151 1698 3920 11459 1682 3350 13299 9773 5907 5749 4937 24932 5024 9194 2106 841 5888 3527 1304 2395 11288 1446 7194 1655 6761 4796 16569 2956 745 14560 2301 9353 6567 13298 7966 6227 15559 2997 9958 2470 28595 8636 1179 5304 10532 8602 813 13280 13037 6298 2900 11837 13130 2071 11615 8408 3998 7343 16632 7317 6915 1158 3655 764 4073 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 471 275 371 587 1053 276 483 660 546 451 364 85 113 545 311 573 471 231 403 188 278 501 232 117 285 287 238 695 271 298 203 254 642 344 292 284 233 316 401 172 438 259 499 397 406 495 401 620 263 345 277 424 144 327 88 423 568 241 261 293 337 72 337 308 734 655 207 189 220 168 357 194 347 249 441 477 335 200 298 243 117 221 189 272 412 238 217 443 243 303 395 596 325 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 84 64 662 70 449 88 59 64 78 78 69 63 74 67 62 75 62 81 71 98 76 56 65 83 66 427 325 50 201 80 77 62 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 532 222 773 538 611 1138 605 452 487 250 286 480 131 563 303 194 320 181 264 123 207 1044 83 1076 1350 239 1237 302 445 327 282 405 216 302 556 377 60 259 578 434 183 693 584 645 415 282 186 58 260 92 307 249 251 469 561 316 176 278 811 931 515 470 548 373 149 468 646 460 221 387 152 423 464 313 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 60 76 78 113 85 120 258 65 62 78 92 91 60 75 87 115 88 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 71 81 112 81 84 76 63 67 67 84 133 122 204 83 92 96 92 107 115 71 61 94 73 67 175 73 84 84 135 71 77 71 119 66 58 82 107 60 67 70 94 64 74 79 55 66 56 146 198 123 132 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 457 146 161 1092 411 379 473 200 314 88 313 550 289 586 295 394 512 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 18770 1922 38389 27769 560 6768 242 8319 8755 4081 6021 21532 35163 7241 21169 11818 20590 4565 2225 12924 7819 435 11273 29762 11025 12431 12166 9898 7912 18072 12120 5440 12451 18593 5766 17093 37113 192 12259 18081 23939 2471 17853 9902 4014 20340 23729 7002 11423 16653 26464 21557 26503 5405 17338 4142 13703 2076 11807 30438 113 589 11425 6561 17251 21256 3771 215 2845 10994 26823 313 15060 20578 9852 2782 2950 22892 14563 16569 10571 440 23501 17223 3358 2580 2799 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 75 111 89 98 83 128 82 79 61 75 99 99 81 57 78 63 62 74 94 82 87 60 54 83 176 92 72 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 446 637 611 312 393 344 503 471 542 772 401 610 334 352 317 538 392 447 425 439 460 937 632 657 530 743 410 620 774 777 512 349 761 752 297 239 745 618 560 711 592 470 431 296 1117 164 396 440 932 513 283 418 232 127 745 171 714 621 679 603 363 341 114 911 740 138 135 631 739 340 589 257 334 727 493 233 464 305 752 422 352 499 183 503 460 604 434 520 842 1294 780 873 411 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 57 89 822 882 322 62 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 52 69 66 75 97 62 79 77 62 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 61 64 570 176 74 201 196 93 88 89 120 81 159 100 88 251 259 272 226 345 74 216 181 70 165 72 132 65 64 165 81 66 108 302 66 101 327 67 148 194 802 74 73 126 127 250 85 417 250 193 91 193 225 121 137 156 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 4911 4626 9179 9197 7677 7219 6774 5136 7426 5666 5201 9228 4155 4097 9600 5367 4757 6153 4701 8877 5364 5548 7211 4472 4287 7456 4915 4475 8677 6222 8865 4949 5756 7653 7298 7920 5973 6191 4776 8982 6072 4536 6475 8621 8855 8893 10041 9099 8220 6079 8921 4537 7346 7720 8627 6550 5347 6418 6198 5719 7711 7882 5834 6478 5282 6591 10051 7718 4743 4941 7766 5112 8975 4729 7455 7096 5401 6696 4573 5573 4824 4069 5667 8236 4613 7117 4227 5446 5715 6319 6987 5758 8516 6035 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 1350 7783 3128 2448 527 15437 81 21245 9498 11787 13647 5208 1819 505 3997 1442 4435 7618 11628 5074 2556 4972 924 1849 1799 16208 1513 23157 16629 3466 19542 11974 744 2167 6612 1320 4335 4254 2647 3240 6842 15856 1355 2270 14693 4392 2433 12407 939 6609 6076 2726 7183 10761 9817 1359 9863 2853 2565 662 4490 14754 998 1537 8990 7662 7319 8437 9227 131 2821 1474 9751 7379 13229 1804 6059 4982 906 5165 2053 1183 7368 9705 16360 10151 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 143 601 284 695 364 804 282 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 10048 8956 18877 18876 52020 6944 13244 25413 14473 11495 7073 15037 9447 9727 17765 11028 9912 12652 9959 17207 8692 11075 13920 10122 7460 16030 10131 9926 16289 12240 15503 7311 13769 11302 7280 15499 13901 10177 10285 18650 7583 10379 11173 16035 15924 16497 15868 13442 18967 10381 12212 9414 8390 10347 17990 10182 11666 13264 11195 7673 14370 12663 10481 16918 12242 29770 59686 12211 8865 11702 12680 8213 13600 7566 11436 14757 41999 12473 9111 10145 8360 9374 7948 14478 8733 16307 9928 6984 12581 12853 12526 10612 15678 10043 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 7677 5238 13789 10888 27636 175 1453 33116 14578 8749 17758 115 172 34841 10633 1747 26413 7404 15884 8043 6017 10195 6630 2884 6087 19254 17054 21726 8360 31163 36672 16873 33161 4921 1969 6636 4661 5259 19708 719 23512 18023 11706 9106 4164 4833 16020 37575 9865 10385 1786 12849 11082 8882 75 11780 18627 2609 3652 5198 6335 9261 13228 675 1827 10403 29273 3667 6730 3321 5205 9690 12331 31207 6963 6942 10216 7680 192 4875 5915 16426 10904 6421 4187 9460 12457 4448 13304 21124 7440 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 61 813 622 58 67 59 71 68 61 67 57 64 781 829 434 61 59 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 81 60 92 60 134 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 172 263 398 346 542 570 290 1241 1130 986 1268 920 318 646 157 365 216 650 487 330 107 158 244 347 2093 179 1304 899 269 1165 1514 81 460 222 337 458 115 375 499 604 749 158 363 1304 702 218 1936 91 706 456 482 532 1025 69 362 182 318 214 287 165 388 320 670 108 358 549 254 448 575 768 293 470 291 1073 197 461 370 296 506 135 223 279 195 174 953 1548 346 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 271 66 79 2004 3017 3669 2226 1433 112 3869 4372 3118 1967 3103 3069 239 65 540 4344 1326 66 3656 2623 473 348 1353 3262 189 83 1668 4196 121 779 587 686 3157 2698 383 166 157 1181 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 591 631 830 629 34117 2042 19389 1587 1831 2459 1291 677 441 317 642 324 601 824 2454 411 517 706 458 166 541 2826 335 2324 2018 381 2352 2170 270 450 609 467 501 635 447 567 765 2450 278 483 1437 585 353 2044 265 2109 577 346 647 1237 255 1502 299 961 360 393 14366 23278 528 2086 384 558 2523 643 1254 677 873 17199 552 377 2459 763 2521 549 695 469 713 956 907 326 933 1352 1547 739 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 1371 697 2060 2544 1696 446 1373 625 978 545 907 3132 2101 1074 2067 510 1081 761 1070 2687 2141 586 1244 1802 1448 825 555 677 291 992 686 1715 1894 1999 683 1962 2595 501 1478 2095 1580 1017 2421 2754 989 2271 956 711 1484 786 1170 2152 1373 1096 1690 1336 1180 769 783 2408 825 1714 1659 462 2266 2004 1774 874 391 1153 1100 1167 3088 1266 909 473 1220 1789 716 2666 1143 544 1841 1799 1154 669 723 844 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 3681 5865 8148 9299 2666 10115 2254 11368 5720 4198 6608 5385 3565 4037 4210 1630 3409 5335 10176 8360 6878 4128 3135 2311 2632 8025 1345 14414 6971 2257 14299 11022 7003 4165 6526 3316 4756 3086 2688 4115 11560 15011 8324 10372 10798 5082 1468 7892 5323 6056 6684 3212 8554 6136 5147 9297 2019 8587 2497 4636 2034 2864 6195 8029 7348 3312 10115 7406 5446 9186 9716 1549 10205 2783 4992 3503 8245 3549 6922 9085 3756 6811 5125 2390 6798 6374 7829 4683 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 139 149 141 84 228 139 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 2430 4659 3805 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 85 95 79 103 86 58 75 193 62 76 86 138 69 54 91 98 78 73 86 72 89 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 3188 2101 3092 2733 797 304 635 332 960 562 303 875 998 690 624 417 1020 2268 528 1151 2109 315 1722 678 617 675 632 297 94 822 1051 843 574 1503 2723 1499 1152 265 602 740 443 696 839 1045 338 1024 660 555 404 781 344 1057 478 337 1063 724 512 1729 807 857 742 548 949 311 961 1593 974 172 107 417 282 603 2025 905 1203 2331 633 1238 549 939 4306 183 5072 810 270 312 346 1655 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 122 512 310 3528 157 1666 780 1344 1158 80 286 75 67 265 91 862 1184 129 293 457 286 506 1342 360 2214 4445 257 1928 2317 546 270 86 770 439 359 310 1517 70 850 82 542 889 71 1053 486 220 942 149 1122 470 75 67 71 539 245 1826 279 178 1335 1063 2362 605 318 210 473 466 1169 772 1687 162 1553 130 267 735 292 552 845 695 407 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 436 212 115 455 204 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 134 87 186 78 77 84 86 67 134 155 99 77 87 76 83 71 137 58 66 62 89 64 73 71 77 112 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 170 294 193 76 246 414 220 383 180 157 159 473 109 131 65 222 169 174 201 98 256 299 266 292 255 366 161 271 145 337 161 113 323 257 126 80 316 326 227 298 307 217 216 99 444 127 119 399 202 72 155 107 323 265 210 304 249 111 142 416 251 97 129 279 80 184 171 182 280 167 170 187 140 144 215 109 213 241 190 328 221 230 334 389 216 211 183 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 103 132 246 321 297 637 213 322 413 391 470 254 158 135 194 89 272 388 390 352 136 243 176 601 105 458 724 106 322 464 180 217 146 392 177 132 195 222 232 357 310 286 531 201 99 482 232 411 311 205 231 341 209 332 92 183 128 518 150 421 210 353 300 292 495 181 630 452 273 205 335 231 483 126 352 273 242 282 195 121 255 236 183 262 347 211 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 614 434 928 1263 473 1043 367 848 845 475 782 1481 1163 69 1222 729 1768 421 1079 2791 2153 554 1112 853 1049 894 1405 687 1405 960 593 63 1980 531 1506 1584 893 849 990 792 86 2177 728 1393 1055 790 661 1301 2292 819 837 109 710 674 372 1496 1307 251 574 2373 856 186 1441 929 411 1413 858 217 2832 1525 643 248 535 1928 647 2676 606 679 790 672 712 442 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 758 560 1127 563 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 62 112 99 61 197 223 334 264 287 61 228 128 66 135 104 148 69 224 140 110 58 90 85 107 474 109 257 189 131 222 312 93 240 83 214 167 57 164 128 153 286 103 126 252 212 119 377 78 306 115 260 124 321 67 219 116 125 126 146 167 107 255 345 75 132 128 89 171 161 385 261 251 103 140 79 79 91 130 115 187 226 80 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 242 265 420 380 137 362 625 527 461 219 132 143 56 133 242 1045 512 432 232 69 167 1032 77 195 120 96 296 620 71 334 261 318 140 148 201 291 1405 80 415 315 212 89 564 383 155 372 268 383 66 427 62 256 109 131 196 104 310 521 218 143 252 354 184 553 270 493 201 189 361 190 285 89 59 278 287 320 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 692 453 779 1144 144 1338 1194 928 626 1006 1292 1252 64 1215 764 1749 621 840 2430 1987 520 1054 904 1501 944 1605 1018 1194 1199 1014 80 1636 616 1520 1379 825 900 1081 665 90 1794 747 1067 1375 1013 73 955 1410 1853 876 928 86 786 659 506 1104 1272 1922 1175 161 1776 962 651 1381 750 2875 1600 868 335 499 2035 622 2151 580 67 716 792 943 963 572 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 256 297 321 303 174 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 522 274 1063 1029 3144 463 1704 606 1367 858 518 1032 1011 317 920 324 494 435 206 995 746 82 384 622 700 1486 377 669 617 454 852 411 417 1008 404 775 1182 108 675 725 828 244 480 530 553 1160 341 924 324 1211 855 927 647 586 474 407 561 377 511 752 1433 2459 705 544 493 762 390 190 319 927 790 1467 924 877 1272 311 369 1021 734 982 358 178 803 611 231 452 480 407 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 74 93 93 220 93 97 61 209 78 157 76 133 76 96 105 212 101 88 164 158 63 125 112 126 112 176 66 91 61 127 106 79 64 80 69 307 69 92 142 77 114 72 91 111 124 108 131 95 115 89 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 4305 654 341 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 323 189 261 354 199 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 50 69 65 55 51 56 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 25180 3257 1602 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 495 281 61 142 182 177 201 97 65 60 141 142 201 51 97 159 517 457 157 139 201 247 199 57 159 172 54 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 395 295 592 642 467 106 83 205 383 548 410 221 78 84 439 391 119 394 185 286 180 251 276 285 123 195 384 254 588 165 278 173 263 359 418 136 208 191 238 468 143 300 318 520 249 219 237 334 423 272 237 233 268 206 274 59 422 389 177 165 159 235 154 647 771 249 172 130 202 406 174 153 226 246 346 157 192 194 258 188 158 293 218 311 315 142 487 307 163 288 305 242 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 162663 52162 201974 187201 2576 13049 1753 15027 49182 37569 1721 6756 9405 636 4888 3532 6470 82567 44510 25821 21442 888 48043 5736 2906 80200 3207 18013 11283 4009 20463 40709 3702 15188 62993 16088 7178 1033 3632 4423 12029 34753 1724 33537 2170 4997 4664 88210 989 35278 5478 14971 8123 1866 1131 37005 2572 62872 4922 9156 2179 2421 14019 9745 1424 12123 52561 1505 1182 10167 15452 1601 34235 13688 44376 43462 30226 18000 4606 27632 77707 1190 130101 4627 1477 2117 2206 109434 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 82 159 1297 913 244 913 138 188 57 606 628 625 1976 535 64 183 291 150 297 793 1368 1021 477 910 459 665 681 146 834 184 418 56 298 864 854 144 425 53 627 399 4991 242 537 1112 84 71 291 171 798 489 163 62 631 170 436 627 293 897 143 89 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 111583 23050 249862 171902 37906 70542 24119 78109 62707 29550 52688 302607 149208 41366 213762 98123 280642 23128 27606 114093 110136 5806 93176 119972 178867 48081 122332 84192 40275 205241 132408 41625 72539 106275 35199 92157 258717 3420 173280 221603 112644 26594 101923 99423 57405 281535 204775 37333 54978 71551 108425 108087 88078 63974 61709 35872 90803 22733 164771 169630 25414 38028 120119 64286 68190 116393 55561 4959 17172 76708 72254 23524 151614 82911 52776 14548 29070 104934 63954 108196 77406 5432 164021 143769 6098 47885 32955 25081 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 3216 62 73 3143 4690 2318 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 81 58 61 79 63 53 85 77 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 230 220 299 294 151 134 563 509 166 231 139 98 152 70 129 215 235 160 211 125 83 94 850 148 87 160 239 139 334 190 319 125 255 116 130 280 299 156 212 233 180 628 135 581 183 321 182 198 205 193 403 182 192 69 196 351 307 315 108 293 216 234 256 570 253 212 385 164 215 116 289 279 125 306 186 224 303 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 69 59 111 61 86 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 84 72 62 70 62 59 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 540 573 339 1171 339 488 335 590 340 631 210 97 714 528 260 257 585 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 78 145 475 851 338 856 456 1556 1816 177 74 109 93 69 460 144 89 155 1446 92 757 1205 73 1627 78 120 193 86 90 127 117 62 1110 75 149 2505 66 1451 248 89 360 95 78 116 153 574 62 1708 136 182 1233 343 376 188 172 1922 128 210 193 69 137 84 114 1341 1282 91 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 7651 6831 69 76 58 79 80 57 87 145 63 64 74 94 95 139 103 68 87 88 61 58 102 66 1235 2295 89 81 84 110 1938 205 126 126 134 66 73 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 1503 1006 1406 911 41945 1764 17169 2250 1579 958 1101 2260 632 336 733 392 1388 462 593 746 926 610 615 801 822 1617 528 1539 1031 975 1667 745 348 903 1456 840 932 253 715 1004 736 645 1202 587 1060 1066 1848 1224 740 1066 1631 750 1502 1280 454 451 343 440 644 927 11919 29438 792 1250 950 862 546 979 535 669 1873 13871 984 792 1323 299 369 644 706 673 1010 364 612 972 391 774 910 1192 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 1672 995 3805 4383 2819 4278 4394 2603 2586 5493 2910 837 3822 1284 2755 1432 1861 4460 2788 361 1255 2269 2401 6907 1435 5171 2763 2126 5170 2598 1329 4427 1212 3717 5063 453 2177 3390 3377 2398 1918 3014 2755 4767 1590 4462 1214 3692 2474 4386 2251 2211 1564 2166 1518 1619 2621 3902 90 3079 2241 1572 3946 2498 864 1539 2548 2602 68 3442 2936 4314 975 2090 3791 1732 4711 1763 553 3684 2312 509 1708 2460 1637 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 79 147 252 101 100 70 130 123 72 76 83 79 60 120 212 165 198 60 103 100 100 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 3072 64 88 72 96 1067 204 196 60 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 55 77 81 123 120 108 173 151 198 105 178 83 79 155 98 77 93 118 166 175 97 186 169 129 161 151 130 101 103 142 231 71 225 125 119 221 82 216 86 198 95 68 139 181 112 91 79 114 115 94 206 134 138 294 109 211 163 98 180 109 87 145 83 77 373 91 83 280 156 158 86 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 1230 735 2016 2987 8220 780 6616 1255 2357 1503 1597 5151 2237 745 3491 755 1080 1075 1541 2850 2483 265 1311 2736 1679 2661 804 1045 620 1269 1309 1758 1149 2438 620 3303 3852 415 1865 2831 2021 1432 2185 2102 1734 3245 822 1790 1531 1632 1601 2327 1870 1505 1519 1217 1252 898 1831 5471 5654 8666 1140 805 1708 2922 1908 519 892 1706 1622 4389 1991 1601 2424 412 1337 1863 829 2384 1806 322 3001 2918 592 958 1469 963 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 535 311 168 403 333 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 559 858 552 971 356 1829 699 1564 2379 1279 1782 1162 1049 430 946 867 1346 442 2821 1451 1447 732 1037 570 1437 2151 1275 994 846 1426 3033 1952 514 1864 906 1799 1486 560 1152 990 1152 2557 380 1372 1898 1462 868 1303 1091 870 1458 1681 1544 611 1414 1122 864 2064 1385 524 276 414 2443 711 1076 2228 297 925 1846 915 161 1593 644 3382 756 1367 1005 1388 802 1296 482 1079 1305 672 2017 2171 505 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 509 532 1586 577 148 286 352 204 1733 439 510 198 68 473 889 782 61 705 257 258 127 156 320 344 92 439 2127 234 180 355 1058 464 135 539 452 238 245 247 719 452 404 683 169 570 194 276 56 540 68 181 234 326 279 270 188 678 702 247 192 568 753 120 368 334 1188 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 292 136 356 1185 1268 517 3100 531 1429 2220 557 1501 67 135 120 795 94 152 1328 68 639 1655 739 684 1695 1683 71 284 929 1415 1689 245 66 2636 150 734 2357 977 2136 69 81 593 2059 89 874 358 778 2646 71 1642 382 110 140 102 63 122 132 886 277 120 968 628 861 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 13225 13696 17314 26295 18775 9495 9636 14188 10952 9882 20059 14447 3895 268 11117 2055 3764 12153 6645 6062 4140 673 8195 3663 4564 15183 2353 14560 9857 2450 14732 7911 946 4245 9481 4224 7072 747 6884 4625 15017 7654 427 2538 29830 11408 3657 10193 1110 11235 5574 5198 10725 25547 609 5473 1914 14620 2513 6395 7714 16964 4830 6642 562 6237 6611 1673 14780 14947 14302 10552 3829 3905 8479 15747 5697 4979 5700 5857 7328 1643 15722 4108 1180 20663 24156 17018 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 65 74 107 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 81 261 234 168 167 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 235 1330 1684 865 1056 2153 144 926 2238 2809 1399 1576 1521 242 235 1476 1961 1695 928 274 106 1288 1269 188 990 1292 262 556 456 578 1700 98 1223 227 124 305 890 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 163 81 181 197 85 174 220 188 243 103 162 53 112 97 65 90 127 84 231 233 72 223 64 188 52 140 92 184 105 256 204 72 90 175 223 122 68 143 134 62 55 62 97 145 161 185 65 97 87 82 98 99 142 88 146 191 275 116 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 92 645 163 117 161 92 118 244 149 161 281 63 179 156 121 110 93 86 163 172 53 125 154 184 200 124 207 102 76 138 83 262 93 118 109 115 178 156 262 264 138 147 144 118 108 73 255 112 110 196 101 124 95 213 93 62 222 60 197 109 57 162 114 73 130 152 71 139 199 83 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 72 85 222 62 2057 2148 1758 3225 929 628 3672 980 212 385 105 715 141 191 238 67 185 196 4157 205 3763 2077 334 3513 166 217 104 229 592 200 217 344 510 507 57 106 2685 339 258 2216 1182 544 210 220 1751 150 315 79 100 248 136 1559 2289 238 1630 109 196 321 171 2076 313 1026 843 258 229 1327 88 369 254 375 299 257 119 1111 1915 172 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 190 273 462 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 246 985 315 125 355 4718 263 5242 3460 5723 9815 10468 476 733 7916 731 1813 1789 226 313 1038 686 106 245 4128 4901 775 5329 6137 1256 6693 1976 897 254 1104 488 319 844 4769 6133 640 136 1071 108 11405 8693 1282 6068 1016 5780 1645 213 504 9420 1041 787 486 891 352 82 177 903 6138 1188 882 1194 1298 7301 2218 528 199 2254 720 5994 599 653 1273 1353 318 72 1258 217 193 691 8019 10823 836 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 104 74 184 293 232 223 335 207 95 137 169 216 106 111 71 70 139 409 105 259 206 102 391 269 119 114 127 113 124 127 265 107 309 186 96 316 214 84 125 110 220 248 115 122 72 183 113 208 289 132 105 156 82 298 182 109 88 76 108 244 340 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 95 74 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 921 155 333 670 286 64779 76 87696 91 68026 102850 6185 4999 79644 18510 37591 57 60 4529 805 2141 36497 87 17138 104325 52392 23324 102974 64 7860 81 165 124 2585 4760 42006 46392 8777 8912 90640 81714 28810 7532 54 3088 76 3720 69733 8713 872 25342 6098 176 38677 13090 79 10117 70696 1966 7240 142 72 215 1651 84 57 7265 847 1592 4587 66994 109647 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 78 195 103 218 246 284 583 159 351 177 97 105 228 170 286 92 196 96 274 70 434 280 73 152 73 127 324 227 137 166 224 113 174 141 119 84 99 274 129 130 108 134 155 127 153 449 156 68 182 104 86 166 108 67 149 100 82 155 248 89 134 74 128 103 289 91 201 238 153 54 118 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 128 114 285 286 262 146 138 379 160 120 658 180 174 399 110 142 107 83 169 130 84 176 443 172 365 215 215 275 180 205 273 182 365 72 206 456 75 169 347 293 85 155 151 199 367 63 112 105 231 125 169 74 356 313 287 83 142 83 77 87 169 197 67 198 63 116 105 202 298 127 278 136 241 113 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 110 217 91 69 189 1706 127 1336 1351 1931 1416 540 559 708 570 694 440 2077 671 764 88 145 358 553 1631 558 1336 1586 471 1711 7087 489 471 1067 299 61 723 793 502 1686 724 2285 524 746 2817 2500 547 370 360 1758 6240 353 394 691 265 164 543 1016 81 830 4083 4736 650 419 66 1257 672 3914 438 6125 1216 629 492 109 74 241 315 2140 2106 693 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 79 88 221 202 671 79 380 227 137 99 181 369 179 73 216 120 67 96 54 88 107 142 211 60 111 104 95 286 136 112 95 222 68 148 206 187 115 82 210 267 125 152 131 171 101 114 163 199 103 76 79 87 167 461 703 86 147 124 128 187 172 329 110 90 145 56 88 100 109 63 61 148 118 95 153 243 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 67 105 84 85 66 231 261 193 219 253 218 85 175 59 89 63 210 143 93 74 89 99 358 340 220 75 231 192 64 114 64 138 97 106 91 199 259 59 88 319 189 86 273 62 172 102 87 158 265 83 153 80 94 93 123 79 223 96 198 112 182 247 193 111 188 88 189 77 111 143 94 71 110 151 231 297 113 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 58 62 101 58 89 127 65 62 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 73 19398 27379 12883 93 102 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 157 517 454 254 32084 274 40685 9338 20879 41265 3023 1153 3842 1535 2945 2269 748 1022 356 947 984 24242 1424 48790 45289 2332 42600 1160 918 1152 1935 1620 1713 1111 2651 2542 72 18366 612 3479 31720 20676 4362 220 1937 14032 529 394 110 293 726 562 308 319 1705 29600 147 1613 571 762 42071 4658 5693 220 2530 2298 18108 936 382 2268 4460 792 2781 377 63 12294 18087 1370 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 149 89 189 202 76 58 260 154 145 232 180 177 57 134 70 83 129 106 187 74 121 124 264 108 60 111 238 76 106 85 54 128 187 143 114 151 182 93 105 96 146 225 126 132 113 101 102 157 125 74 90 109 112 168 147 85 133 61 226 66 143 147 127 92 119 97 61 96 116 126 99 289 181 144 153 136 151 137 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 73 98 122 102 96 77 66 121 174 103 150 117 67 85 75 274 125 74 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 104 344 376 67 92 69 78 66 87 94 135 104 140 113 80 95 140 79 105 64 136 109 129 113 70 174 70 257 425 91 116 59 86 260 118 97 67 120 62 55 147 182 70 92 58 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 253 207 319 459 457 67 883 607 542 368 717 234 603 112 254 170 396 483 429 90 263 222 940 113 817 614 168 845 495 117 217 357 433 70 399 271 523 433 76 216 565 631 286 637 140 603 227 228 459 565 100 294 86 143 121 333 410 282 136 387 314 175 443 362 543 420 314 400 142 295 328 317 523 87 146 320 155 102 486 673 229 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 65 543 306 50 80 103 76 72 52 441 446 98 131 262 79 151 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 124 389 90 174 204 1110 566 688 333 209 221 292 452 212 164 106 85 955 365 336 1007 776 86 130 80 112 148 398 444 96 84 1282 207 71 678 227 497 85 193 1211 85 294 582 66 223 131 98 160 328 182 896 336 442 93 181 455 410 243 87 215 200 104 127 207 1037 1602 331 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 168 114 90 79 61 95 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 234 353 73 171 4915 553 109 4441 319 617 355 114 163 162 100 261 440 322 150 124 340 555 426 408 875 174 281 327 506 77 651 650 277 290 249 325 200 116 487 331 1133 298 135 164 431 362 122 457 195 243 312 370 269 137 143 412 456 411 360 184 178 549 338 3621 5807 117 719 1046 245 499 956 403 504 416 3151 205 285 626 299 146 508 203 388 360 431 1430 379 234 1458 565 290 210 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 613 206 93 54 1395 773 731 1887 224 82 161 75 111 1088 563 191 99 152 74 226 1081 296 287 74 1010 830 204 599 342 355 286 131 340 540 449 513 136 2321 284 1192 287 576 540 458 194 2126 126 282 1335 65 165 109 361 260 238 475 1409 468 698 227 361 1805 988 192 301 701 110 89 222 189 589 1521 2698 860 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 5997 4776 8092 10175 1904 7694 1161 1403 10117 7134 6420 6198 409 538 12244 4456 1882 9500 2346 5058 4338 7368 7251 5616 5839 2963 5104 4393 11627 2141 11590 7272 3051 10560 7217 3391 4351 2630 5644 8262 5142 5782 4721 8726 9804 2320 3738 10408 10738 3748 8288 4454 7263 4390 4705 528 7016 7697 3670 6124 2306 6562 442 3237 6502 1338 2013 5888 5516 4230 6803 5924 8978 7333 8153 7557 992 5482 5363 5332 4929 688 7084 6289 5155 7258 3856 6893 7295 4429 7573 7396 10938 5703 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 65 2981 2208 131 70 59 105 71 62 104 2170 3347 1575 63 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 566 120 165 336 1258 661 857 645 203 54 174 661 986 316 186 202 63 59 98 1305 638 659 1232 1150 79 116 205 184 110 212 125 92 463 890 102 154 2092 271 915 428 607 249 78 195 1552 92 564 992 240 211 185 162 542 351 1191 779 847 142 164 602 753 435 141 432 253 234 167 57 391 1467 2445 480 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 121 410 350 324 26796 143 12034 1032 1251 942 2655 444 360 456 225 58 265 808 310 419 279 628 265 171 381 1743 153 529 230 190 1136 703 558 804 433 614 318 715 249 647 730 456 953 472 1676 441 72 1746 443 899 659 642 406 1867 608 345 206 1018 169 274 7415 19239 263 281 873 500 314 1164 1409 556 566 9639 646 497 2995 638 451 536 558 280 224 657 336 176 912 1139 2111 1029 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 176 86 135 221 1011 615 754 691 361 466 235 279 90 307 113 153 103 593 310 207 78 207 89 739 71 842 617 117 708 578 60 62 145 300 117 145 71 385 715 102 94 545 256 148 422 83 379 353 521 425 135 111 181 742 1134 199 297 144 570 125 421 466 516 547 160 155 180 80 416 134 226 295 190 94 164 90 491 540 151 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 653 375 373 673 491 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 54 159 79 92 116 66 69 54 123 58 96 54 70 160 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 281 493 347 525 855 877 468 992 691 742 862 744 434 132 646 173 339 373 900 615 410 285 160 335 333 1263 203 1117 899 323 986 992 149 275 84 347 646 285 448 369 857 1010 190 283 1400 728 329 810 429 605 352 295 556 1338 225 609 173 649 262 417 535 703 299 285 262 361 515 438 1034 1071 780 468 336 309 596 399 650 291 470 566 165 373 374 347 389 1201 1857 406 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 503 1586 1380 1378 4068 675 2884 3448 2859 2432 5444 1800 1034 1162 1111 263 911 2675 1445 1327 908 1457 650 661 1161 4067 515 1916 1074 804 3726 2003 1369 2421 1207 1851 1203 1476 1032 1774 2352 1581 2169 1257 3890 1808 563 3744 1393 2176 1740 1828 1411 4635 1626 970 455 2941 57 691 973 2348 4047 993 860 2078 1613 923 2615 3192 1646 2096 1858 1750 1554 5414 1993 59 1494 1626 2037 1168 738 1576 1313 718 2198 3022 4853 2873 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 868 860 1753 1358 604 121 184 951 1047 751 2779 122 169 1414 1406 1352 1099 605 1151 1208 729 664 604 1894 1062 726 1502 1067 719 755 429 1144 947 818 1629 2184 1465 1446 1301 2213 990 2212 869 597 2659 830 1479 1627 810 980 724 723 1262 1947 265 1083 1135 1627 555 881 1213 287 1022 1159 272 98 553 1010 2467 1185 531 3029 863 972 579 90 1254 945 2396 1048 514 552 1273 752 583 1274 2802 1210 811 3545 1079 1631 1180 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 80 59 105 54 53 58 64 72 66 60 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 85 102 191 245 115 458 446 153 355 386 296 203 283 106 177 238 227 226 145 123 64 321 117 216 1153 581 190 124 306 517 206 394 213 178 184 323 213 465 248 131 316 143 239 111 250 369 200 164 370 83 115 194 182 234 190 170 364 587 313 204 199 160 336 273 574 125 96 367 303 148 145 240 282 116 300 107 113 194 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 524 85 114 1066 557 702 294 60 170 125 324 680 206 138 148 1063 105 70 798 1143 74 64 109 92 158 90 80 349 654 91 1505 194 716 375 473 71 68 84 1545 112 426 900 66 133 157 165 439 284 960 343 409 70 125 428 668 387 98 133 142 169 125 255 1458 2205 450 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 170 452 359 409 14895 91 8004 866 889 753 1359 533 261 398 305 259 593 304 385 287 554 224 177 313 1241 147 297 186 105 920 615 359 586 363 626 350 745 304 506 686 327 677 340 1025 544 110 1143 511 653 547 404 384 1205 459 352 118 976 118 257 9423 12993 227 99 624 529 204 1056 1044 484 503 7055 417 496 1590 666 348 460 402 310 196 658 417 179 919 887 1445 890 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 64 894 62 671 107 90 63 84 91 62 62 115 137 1446 745 95 83 89 139 81 69 86 136 105 78 1631 87 221 60 202 86 64 111 111 82 166 74 693 154 79 339 86 74 430 161 189 145 181 85 97 78 150 127 118 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 620 551 1138 1001 76370 2560 46917 836 570 415 603 385 509 360 317 298 428 627 242 425 406 207 476 237 305 852 194 3375 2084 259 905 341 362 487 438 415 486 201 242 433 399 408 502 178 1912 457 339 362 226 368 683 455 449 302 549 148 186 682 226 397 42842 73705 305 2598 450 404 700 244 229 835 320 44438 370 585 610 599 607 561 354 361 677 227 1143 233 306 376 502 729 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 177 3463 1437 766 1074 216 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 50167 24657 98286 78572 18753 22566 14551 18043 56032 25399 19181 165081 90583 37252 127424 39847 66836 18847 114248 127427 103225 17720 52931 102386 90213 45934 39846 34646 16838 61506 38648 108930 59077 119572 20528 121575 142590 7139 100473 118559 41031 99289 76281 146498 19520 149512 64394 43299 60351 57363 36332 129642 42191 14811 63937 124149 49253 23548 54037 107136 10263 24786 120324 19315 69550 120273 139448 12953 12480 57685 24971 13737 144466 104372 53278 21647 105032 133691 35789 131547 29369 11354 95016 72932 21253 16676 12717 18233 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 94 231 294 76 124 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 119772 424104 223757 251278 925 279491 1061 254374 284456 287153 250143 302182 188636 7494 185011 99071 193120 402807 373816 372431 281790 380530 86803 159574 107124 252909 85729 255760 255091 174549 248121 341603 15980 155438 403834 123876 198495 387203 185237 175933 244549 391751 19581 306742 257232 314282 150174 253798 12410 365234 284909 151674 290801 250502 13062 431675 70773 373502 136470 151022 610 850 313435 284883 13275 122180 383229 417397 288091 280505 247512 613 393184 122820 282656 409645 426307 158269 376191 370500 55371 438364 146321 120225 439276 271256 242331 288849 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 401071 366613 295058 365527 328222 402663 313975 306859 378569 394955 318408 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 87 414 143 9042 98 80 3718 185903 244 226 211229 59 209 168 166 95 192 543 118 206 95 165 60 186 181848 116 175046 164291 202 186452 205 286 646 176 320 90 59 67 587 142570 125 608 309 203272 152 91 426 102 200 481 429 158 206764 206 70 102 187 125 76 1134 6197 105 135 321 266 166 205 187 125 137588 3148 403 275 1392 144 117 400 452 131 105 91 143 117 110 162 176682 341 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 1382 1006 1388 1608 16184 787 5934 2572 2228 2757 1511 2173 1203 472 1273 351 1150 586 1603 1662 1529 1366 747 666 699 5963 420 1612 717 326 3580 4174 864 870 525 587 1585 812 959 747 2200 2399 731 1372 2006 1697 719 2418 936 3731 947 757 2059 2518 1062 1622 454 1628 261 681 2394 10660 2054 410 776 1011 1697 2465 2097 1503 1364 5176 2317 1099 1348 1207 971 1350 764 1986 341 1535 1189 460 1373 3030 4122 1219 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 80 125 117 103 64 263 153 96 83 52 55 117 107 77 66 183 54 75 267 199 72 95 58 227 192 86 136 110 64 157 148 87 152 87 80 191 103 86 91 93 152 77 63 105 123 74 104 70 100 101 97 113 147 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 2881 3677 10051 4033 32852 4447 25371 31077 157205 106424 59984 82914 4899 1430 34701 2373 5087 4981 892 1311 1049 1200 5967 2118 21155 161021 1933 10255 4506 3528 27516 4513 3403 4736 2360 3316 6804 871 25382 29085 11123 1026 3111 796 95806 54642 4192 45466 2436 135507 7479 3145 11049 110247 4332 1162 1528 4190 2452 6839 20932 33983 943 2492 2250 6038 2392 2606 34211 13254 7564 14906 1486 3579 125698 2619 829 4585 6403 1605 2835 2874 6814 4094 2564 73812 88695 4844 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 352 426 451 771 1548 133 1601 401 433 1230 128 132 738 557 231 623 258 580 525 1350 1057 793 220 259 573 411 801 307 2131 1743 452 1890 1400 297 730 394 689 861 344 466 440 1127 1860 576 553 1267 740 419 757 238 370 530 736 154 803 1223 285 1060 275 662 188 360 506 781 920 501 676 969 389 753 1056 1445 796 581 569 457 329 1254 536 709 966 290 314 580 432 367 912 1399 710 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 1108 1625 4773 1416 15999 2113 65 12294 16434 91594 61002 38967 46623 2033 655 18769 1009 2310 2324 331 351 235 502 3138 674 12115 89236 804 5340 2481 1626 13901 1805 1562 1918 1152 1179 2752 327 13956 16173 5019 345 1318 149 58051 28836 1914 26506 1015 76146 4119 1112 65 5253 59348 2067 389 568 1786 89 1011 3020 10011 17392 301 1387 940 2598 1209 1111 18570 8027 3628 7820 338 1445 75536 1025 156 157 2108 3399 484 1281 1224 2874 1721 1079 40863 48905 2119 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 235 92 225 233 232423 155 191454 213 91 236 195 213 281 184 290 131 203 167 185 132 106 130 278 86 109 94 150 349 536 379 617 315 380 247 180 106 81 148 137 813 192 147 117 126 156 398 149 499 122 128 320 206 161 126 100 231 152404 271135 260 130 629 181 155 501 174 153 112400 281 165 95 133 77 197 235 303 175 417 90 91 249 355 275 166 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 136 97 306 198 16725 86 11793 342 502 397 361 647 146 351 64 116 141 79 87 86 88 218 531 56 100 76 90 356 115 87 254 117 182 206 273 378 236 133 383 418 106 254 65 363 116 136 275 879 97 121 193 12890 18079 81 95 101 169 111 343 112 196 8326 127 109 560 134 102 254 79 91 189 78 100 570 667 154 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 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 2449 2612 5835 3378 41480 3255 27231 16582 82541 61341 19166 48523 1984 1119 19269 1098 1879 2592 1060 643 679 2567 2760 2329 9075 85150 624 5579 3293 1266 13214 3492 2750 1447 916 1873 3638 2478 12830 10092 7537 843 1727 448 40339 25998 1846 20633 3303 72848 2972 1167 8425 48701 3228 964 446 2964 856 6455 26747 44719 552 2926 3941 3162 1517 4818 17128 4596 6246 18745 867 1601 51013 1887 761 1325 3941 737 1874 5322 4258 2524 4429 38636 43009 3330 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 2180 1370 4628 6284 5203 11680 3831 15601 7226 4609 97830 90623 7495 859 60255 2358 4862 2849 2855 2997 1789 397 2257 3830 38891 18849 2146 18492 12525 4027 17052 2772 1167 3042 2739 2998 8804 374 41231 49335 13403 4089 2095 2513 98200 76697 3771 29983 579 5258 11146 2617 9491 91553 1483 3038 2731 7128 3433 6975 3776 4923 3764 10474 1706 2308 1797 1226 45327 16917 12049 2227 5861 3160 6415 2136 1237 4048 7709 3303 2802 803 3552 2770 562 70232 100403 5239 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 166 170 136 73 355 112 150 75 113 114 71 72 124 86 91 65 95 71 160 117 116 126 65 329 87 90 56 61 147 277 57 177 85 281 83 109 145 109 209 183 125 64 138 92 314 445 140 99 57 109 88 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 136 208 1375 223 1461 148 1844 420 2408 1256 7477 1683 591 579 319 92 337 531 129 82 131 851 143 2272 1576 166 411 274 465 289 110 900 763 632 286 230 153 868 4481 323 1934 199 1853 1678 197 1125 105 925 1040 643 400 2105 816 65 281 261 219 457 825 886 119 300 823 247 90 266 581 450 425 376 360 231 8920 208 409 611 84 315 192 270 172 242 1225 1395 372 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 366 313 753 479 5968 347 3896 2666 12437 9505 2626 8193 244 163 3601 162 234 245 124 99 391 366 382 1321 12845 113 615 342 162 2072 499 434 133 224 290 564 396 2193 1393 1010 77 108 6775 4518 275 3170 658 10602 284 108 1214 7748 510 85 330 126 996 3931 6189 67 278 556 455 237 625 2829 565 881 2783 86 200 6834 213 72 203 450 90 256 931 650 388 709 6108 6721 376 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 53 83 80 114 102 176 70 98 51 132 81 60 63 89 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 184 185 937 319 1287 457 85 2159 230 320 298 2099 69 107 390 208 135 184 91 252 297 223 387 212 112 268 94 447 678 553 411 93 325 305 251 480 1366 163 191 100 274 442 295 165 441 468 475 303 93 409 130 373 420 452 65 235 288 209 123 98 286 139 97 151 1846 1188 509 1718 196 191 88 388 173 230 190 739 662 300 874 158 69 263 377 511 288 101 104 255 75 223 406 558 244 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 291 426 640 553 5325 470 2894 602 872 672 668 657 337 561 227 300 1235 685 440 129 230 505 214 1390 70 738 498 170 652 2801 92 258 139 344 963 205 318 224 1157 2903 106 331 816 624 125 929 93 713 458 262 1086 657 60 1327 242 1211 115 583 3004 4966 468 298 264 906 322 579 1155 1186 2279 458 266 622 422 2043 336 679 609 234 279 459 346 226 555 807 381 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 133 86 894 229 83 194 250 579 1472 907 6318 830 269 194 262 71 317 464 100 100 204 585 1056 1465 87 488 297 282 556 349 564 495 112 114 126 390 2081 361 680 69 1386 712 126 1099 91 914 741 350 76 298 1476 340 139 155 75 117 124 83 342 218 273 234 160 551 539 520 264 225 170 5813 199 105 269 518 185 389 245 169 882 1061 269 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 94 339 563 259 613 214 866 520 3955 454 200 106 126 84 178 254 318 816 592 94 388 184 235 176 87 120 277 371 85 59 229 1569 107 346 80 820 467 95 509 438 462 217 121 868 158 76 127 192 138 88 308 714 422 86 85 87 112 294 223 151 266 128 102 3619 152 150 147 188 116 132 72 66 390 532 184 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 596 364 2123 805 878 842 812 1281 1028 576 228 487 75 575 805 208 591 402 299 536 109 550 1660 114 172 89 166 1095 497 496 1158 607 421 478 150 567 1065 770 167 747 611 461 961 218 863 228 1103 801 765 885 1052 399 121 99 380 229 885 353 564 658 620 525 540 1474 667 1155 469 671 1299 451 211 367 666 344 1092 1294 580 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 66 168 329 471 156 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 17069 45553 41301 26977 6288 103084 6577 166007 180596 126788 112706 31261 46376 2197 22993 18891 29918 58103 120255 26707 19298 25765 16369 17861 13700 272951 14583 185992 110649 32518 176662 133702 6672 17031 57658 15427 41647 21648 23324 19253 88702 95831 8207 18181 126850 35715 27308 140029 4072 143826 81501 14160 110041 101404 4665 63296 8959 69654 20934 40973 1793 6516 25572 91957 3943 15849 97004 57078 51566 97997 80179 1714 31177 15372 158943 58448 65923 15643 75134 24092 7951 31629 19435 16311 53736 83648 131695 79194 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 185 283 948 219 1622 3859 123 1225 420 225 221 724 77 99 258 189 95 211 298 766 230 3952 2265 944 121 432 518 191 389 438 4897 3023 526 464 1678 191 370 1041 180 222 190 102 439 250 7733 412 994 900 226 576 311 110 303 457 558 81 222 404 120 3298 531 820 135 654 189 1169 2191 1222 2321 134 274 3697 164 305 1174 330 908 610 182 580 432 176 5675 891 519 2031 308 216 176 451 204 281 453 249 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 402 97 222 53 1326 53 100 2760 75 1147 272 149 84 1134 77 2641 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 1154 1238 3469 1603 1991 4927 1210 959 977 549 4661 941 2375 313 412 696 1526 1891 1231 1786 1195 473 2111 1512 1095 1114 890 7972 4744 1844 1133 1058 515 1085 2364 761 1668 779 468 1256 1011 1173 659 2262 5417 750 858 1612 260 549 2952 1679 1119 946 652 1575 1451 1151 1800 1459 381 1569 1844 5349 752 722 2859 736 1066 2348 1492 573 2868 698 1551 1397 2070 1656 1051 1567 1549 1434 1901 1503 577 805 1015 1726 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 358 496 489 496 76 105 151 324 244 203 374 175 397 127 108 233 532 734 358 310 90 80 293 142 514 132 254 85 152 336 696 179 253 178 358 166 85 141 290 819 316 283 218 269 500 255 340 211 267 225 567 126 404 125 320 407 145 218 801 141 362 341 323 598 200 284 394 555 266 282 315 142 385 439 174 188 248 461 512 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 382 498 78 182 163 808 91 104 83 217 60 80 92 130 252 146 106 63 299 72 158 566 59 140 151 825 104 239 239 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 622 592 937 1070 149 939 97 1279 2189 1769 1107 1285 653 158 909 289 577 618 1650 2003 1337 355 389 682 494 3584 318 1494 866 403 1425 1623 350 831 342 1031 1363 372 694 608 1272 2114 341 1037 1353 1252 470 2126 340 1810 660 924 1012 1272 406 1207 330 781 396 976 73 1426 525 379 1081 1404 750 864 1350 1235 1367 900 1564 557 1180 1064 710 1919 424 578 811 703 595 1051 1559 786 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 13205 30921 12868 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 340 1884 603 532 3590 4794 3386 2989 7165 644 609 63 438 336 610 2191 2776 849 563 1208 305 398 374 5190 324 6078 4070 566 4679 2866 83 377 3184 311 581 1219 518 470 3897 2747 100 660 6676 689 453 3652 2688 3807 379 3410 5129 70 1954 242 2497 478 466 736 3791 284 2630 2834 3079 3713 3963 968 280 3625 2246 2250 352 2696 747 221 2020 403 370 1745 3633 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 7035 7556 6830 9732 4168 6968 2873 8985 6704 5231 5257 5409 3628 337 4694 2979 3266 5489 17967 10860 8124 2293 2840 6973 1289 14010 1821 10680 5387 2515 11877 17093 543 1970 2131 3329 10663 3062 2414 1776 8690 24012 450 5345 6526 4586 4016 7180 1149 5534 3126 2383 8362 5802 771 10388 1608 7676 2451 6540 2746 4257 6337 2471 820 3556 13396 3205 7219 8438 9133 2002 5627 3441 3360 6658 11797 2998 4913 11913 2406 6756 7845 4381 3597 5887 11074 6779 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 126 201 131 91 200 210 236 131 184 316 146 193 70 134 129 1231 312 268 57 78 112 239 77 252 209 88 230 408 136 98 198 74 138 78 142 249 2164 95 301 301 135 67 134 76 142 243 102 159 269 96 1153 186 74 92 201 295 136 123 1151 115 162 245 228 300 462 247 160 2032 100 162 365 94 141 108 71 242 204 302 169 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 65 236 128 223 100 115 80 232 109 166 56 59 127 73 108 112 53 64 148 73 88 84 69 149 65 91 62 65 63 95 343 300 78 91 56 63 110 73 72 87 70 93 91 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 86 64 272 243 76 144 84 143 243 101 72 92 85 106 75 94 67 72 150 84 77 93 179 115 107 70 65 137 118 114 117 108 101 161 160 213 86 103 141 60 95 84 51 253 161 180 72 91 71 110 96 102 205 116 191 70 139 169 71 65 106 100 110 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 136 85 211 166 97 128 270 206 189 136 213 218 65 144 105 90 176 202 156 87 80 103 288 214 164 170 215 175 116 98 187 109 124 141 192 94 147 193 82 356 172 100 98 138 151 115 91 107 156 68 162 146 108 143 129 153 123 82 293 130 242 107 82 135 137 165 70 197 73 230 158 116 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 55 2572 1502 668 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 287 389 1075 813 1692 481 483 1052 425 587 309 955 170 157 821 332 199 402 262 821 618 512 430 481 246 862 237 437 982 641 966 285 556 808 536 482 553 711 369 989 237 313 721 743 937 528 750 877 954 521 681 192 464 578 1009 365 509 411 567 543 611 650 363 629 495 872 1432 665 511 213 557 434 493 284 859 406 510 748 299 633 307 186 350 643 283 371 442 126 549 641 358 491 924 310 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 64 93 290 155 96 66 86 116 198 118 55 121 80 510 383 78 81 191 148 64 93 369 86 136 202 59 120 240 77 181 281 115 421 178 141 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 148 91 109 72 189 95 67 270 173 78 213 222 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 101 75 69 96 93 58 101 145 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 95947 143215 191845 178448 181828 62627 170009 95011 103184 68803 97695 66762 53550 5694 45436 15246 38602 174621 79849 58659 35916 20753 76442 58291 29781 152314 17162 119358 53212 31738 103286 65321 13898 36444 179513 29708 85645 19587 29748 44387 86928 78590 18191 47834 93796 64179 27002 79720 7654 94705 68524 38193 67281 77126 11408 42676 33357 187330 23415 54540 62670 227258 41417 49033 9860 35481 54395 56962 44742 84562 62162 172001 52888 26750 90371 181578 41480 41575 55649 52126 89258 23562 144690 46647 77047 70681 106349 188259 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 693 664 1076 1215 3430 431 1811 2207 1820 1608 1229 1549 477 124 1181 255 609 661 671 701 599 433 325 412 587 2967 257 744 460 308 2158 1270 304 592 170 731 837 394 785 689 1126 746 184 432 1553 1488 416 1626 329 1636 414 532 997 1851 294 453 172 1089 225 646 567 3471 488 194 400 789 572 910 1355 614 936 1275 782 640 1296 694 396 622 523 765 393 840 977 360 735 1586 2665 901 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 718 636 505 1196 493 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 86 109 112 94 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 100 184 164 119 114 159 111 111 103 105 96 138 74 109 130 210 76 91 86 117 211 131 60 106 100 105 127 71 105 95 191 99 125 201 71 129 80 118 127 140 99 65 55 126 99 75 91 90 81 107 171 81 81 87 183 105 57 89 86 68 132 123 187 204 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 66 137 390 331 115 73 50 476 66 101 107 74 71 80 221 72 357 85 99 60 68 86 79 86 64 241 64 112 66 55 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 84 128 90 110 80 273 792 603 168 175 92 86 58 908 54 181 175 109 72 62 51 96 72 125 101 359 110 771 103 111 60 100 85 94 72 62 139 74 81 76 430 66 55 57 83 57 80 88 134 68 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 72 299 299 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 99 90 98 124 121 58 73 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 244 191 442 709 940 1319 675 2066 3319 2687 2322 1009 504 987 216 683 379 2873 2223 1690 212 467 524 5119 300 2294 1376 457 2108 2634 2033 346 1901 392 558 776 1285 3255 2169 2202 1112 411 3427 2733 730 2363 1240 1879 2148 279 402 466 700 768 1363 1832 1195 1869 2492 1147 1133 1137 607 2668 1824 3299 286 2147 2232 872 2181 220 478 194 1478 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 13752 10422 26479 39896 20732 36573 144891 122963 44474 17997 12261 15279 3296 10438 20625 130415 99382 69936 11645 18989 7937 171254 3784 41146 22611 6426 36186 118183 91078 18382 79680 5203 7920 11914 56946 145346 95359 38685 17929 5885 148785 115947 18540 96228 54948 34288 95011 8364 25132 6239 26460 78748 18815 72010 117108 20005 33090 38933 119979 74065 134891 16778 93436 96344 39876 99397 12180 27968 2790 25717 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 249 132 102 93 63 90 83 86 161 121 89 222 171 133 62 192 238 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 95 114 79 77 344 525 367 342 2117 952 139 812 73 175 102 490 349 258 67 504 607 69 623 389 134 524 520 259 89 176 189 467 647 260 538 282 1750 950 124 423 282 171 199 234 1387 315 91 73 129 134 76 308 342 194 446 77 859 288 266 372 167 420 116 365 215 207 357 67 131 69 97 1201 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 76 103 60 57 86 94 82 93 52 129 59 99 59 55 107 93 76 84 63 71 89 109 54 64 56 90 84 95 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 186 73 63 135 86 54 67 132 97 175 69 147 63 158 89 67 60 86 106 138 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 154 123 308 166 959 104 1503 138 221 373 235 125 262 139 314 370 111 94 63 105 103 404 151 1626 1534 277 1400 250 54 236 76 109 95 125 146 482 280 299 246 297 223 290 383 74 228 274 165 71 228 144 392 172 850 155 236 223 343 597 217 87 104 255 313 231 76 355 121 74 231 131 97 186 295 327 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 97 54 441 102 135 632 487 373 759 120 391 134 253 156 341 110 282 216 135 192 283 874 124 745 471 155 643 281 172 504 173 251 113 245 313 226 425 265 761 391 132 598 350 216 300 218 620 226 99 80 101 142 99 68 220 427 135 263 206 412 528 197 324 310 268 485 433 308 98 293 52 93 79 635 758 59 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 1697 126 820 118 63 141 88 164 163 152 74 59 89 70 156 66 85 993 479 94 97 59 86 93 77 119 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 82 147 233 159 158 574 275 63 201 105 138 104 52 123 321 304 136 71 195 90 97 101 64 87 161 145 184 118 530 292 189 126 66 108 80 452 72 89 129 111 95 288 107 101 93 102 176 125 75 117 350 546 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 76 150 219 132 111 106 221 66 70 146 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 409 659 480 400 813 423 87 317 104 210 436 334 204 215 877 86 696 437 162 611 407 315 270 151 213 292 241 481 296 766 411 143 545 389 194 315 192 676 320 55 137 107 275 323 260 355 443 237 215 407 248 483 356 296 112 321 82 554 843 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 220 326 193 154 548 250 93 228 133 232 175 80 122 348 401 288 120 335 194 114 116 106 127 190 143 257 155 471 230 227 130 107 142 117 416 192 57 61 65 117 205 115 155 261 192 131 214 104 184 179 106 76 150 372 533 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 4258 2996 5630 9176 2005 4156 996 1021 5414 7879 6932 5836 240 176 4606 4599 297 5224 945 2587 5938 16029 12042 8639 420 2246 2754 2574 12467 1520 6380 4077 1778 6427 19378 921 4458 3413 4344 3289 787 2480 3359 7453 14517 1157 9735 6229 3920 1813 9156 312 6482 3660 4298 506 7151 5326 1029 15006 1679 4988 427 1646 2380 1169 1801 8952 3338 648 4860 17787 946 4534 8610 4852 495 13179 3871 7634 3405 204 14481 5361 3545 12466 2365 472 5882 2371 613 4565 6383 5934 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 244 177 400 401 188 655 307 283 204 325 126 257 85 250 168 188 257 175 87 120 131 99 517 114 371 199 165 664 405 178 251 289 124 124 333 228 59 170 242 283 186 301 356 126 181 567 262 208 67 159 120 246 212 170 280 147 115 206 244 329 230 222 281 133 171 274 184 293 131 177 309 111 127 222 279 258 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 427 322 231 458 126 148 564 200 146 99 71 84 261 491 319 78 439 73 94 59 75 148 124 71 557 198 182 122 134 453 67 85 1139 259 65 285 147 112 74 190 88 357 505 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 64 132 110 109 379 548 251 239 255 139 86 113 162 134 201 149 122 125 376 83 632 447 118 533 222 161 95 189 68 87 226 247 99 204 133 125 227 184 177 108 226 218 140 86 245 120 150 116 305 99 173 130 147 239 236 125 63 235 91 188 131 156 143 96 97 90 194 248 143 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 1933 108748 1028 138335 125217 103654 146683 107511 35631 97836 17107 60006 89021 60394 40631 15202 50271 146675 20422 146943 117927 34567 142674 80640 61447 56602 37862 49400 79598 68469 100123 53133 132403 112828 32651 138036 95269 56143 69412 50107 135293 60884 12200 34421 30763 860 1992 47672 98790 49129 70920 118495 85660 68227 802 76291 51356 118869 62530 68074 25938 59001 282 69 55 19464 142431 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 150 108 411 280 173 156 249 215 259 153 237 339 204 267 216 396 364 220 121 248 164 311 162 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 715 893 922 707 10017 3713 193 3322 104 327 478 359 210 122 1560 1561 136 1358 838 198 1264 500 359 335 1574 2391 379 636 317 8329 4041 172 1006 698 283 323 327 7100 367 77 196 174 237 646 328 423 4388 492 359 458 319 828 367 291 152 308 75 6076 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 192 327 300 3426 1753 130 137 71 71 170 165 78 197 96 177 266 77 135 176 113 73 128 1650 3512 149 70 222 72 231 1370 315 162 104 244 113 305 73 162 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 97 73 226 309 130 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 99 90 113 137 229 61 224 150 94 172 340 127 81 339 272 91 171 77 261 401 288 60 123 176 142 274 69 111 274 87 74 125 161 136 100 66 111 250 258 57 600 220 460 66 164 78 81 121 422 78 117 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 489 109 122 155 54 76 56 175 328 675 296 134 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 89 114 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 154 104 51 55 79 81 205 83 75 64 64 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 1010 1927 753 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 61 2365 287 1545 470 352 213 628 336 126 245 126 289 229 148 74 251 762 97 480 277 170 602 159 68 236 176 194 71 195 210 195 384 198 670 467 110 392 68 142 148 216 241 555 210 52 167 124 1343 2301 178 313 64 188 276 291 245 204 910 218 176 388 61 229 171 65 202 103 70 110 104 549 786 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 846 833 2553 2120 1337 1801 1897 1612 5896 2981 1990 908 2025 324 1279 1681 2795 2726 1783 1187 1458 961 1587 3624 571 3209 1199 700 2637 2449 1602 1332 1050 1236 2328 1406 1371 2898 2809 2656 2481 3085 3836 2957 599 2429 1020 1333 2188 1334 1958 3428 1560 2108 999 1081 965 2063 1476 999 2026 907 2948 1593 3923 4069 2306 3071 925 2361 1062 1506 1822 1745 2345 1009 1927 1551 1191 1543 3230 5350 1461 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 1057 5722 2161 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 184 67 324 388 58 51 78 112 116 155 73 78 80 66 116 78 127 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 266 124 164 306 119 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 85 113 158 124 306 127 126 139 109 103 164 182 101 100 50 105 106 129 139 89 104 130 100 219 176 108 168 80 87 73 96 65 238 114 127 130 148 111 96 165 81 81 123 70 149 78 60 124 106 136 128 160 150 59 117 72 104 93 138 178 131 138 130 70 122 120 148 97 116 164 113 101 125 68 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 63 4449 13569 6221 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 111 128 211 143 370 646 244 368 602 232 177 168 207 149 429 340 189 93 115 520 130 736 451 188 627 363 163 186 94 171 122 158 234 562 78 240 507 240 95 332 64 262 193 140 264 446 239 90 149 153 117 262 325 138 400 88 270 249 308 343 131 305 109 367 129 185 325 85 126 147 88 348 533 241 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 932 2613 867 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 51 370 196 184 357 142 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 724 310 150 533 54 228 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 57 136 120 990 60 937 59 65 124 57 66 89 72 86 100 75 59 73 79 113 76 87 56 92 99 58 100 52 413 1360 57 64 75 113 72 688 93 62 81 89 51 107 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 73 145 202 1253 554 68 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 150 207 11012 198 9826 82 87 60 277 269 109 255 442 184 60 68 78 451 258 119 89 123 316 481 335 182 277 211 359 72 202 443 116 124 151 69 77 190 71 181 191 154 4715 12735 145 260 278 117 60 670 6253 319 433 74 204 64 70 103 86 169 478 86 137 9657 2473.2200000000 133 9657 16 6 2471.0400000000 2474.9200000000 3.8800000000 497 10125 1.0000000000 1 1 2473.2200000000 142.8333333333 6 100 142.8333333333 False False 260 79 82 75 203 158 9658 2481.2900000000 133 9658 61 52 2480.6500000000 2482.0100000000 1.3600000000 501 10124 1.0000000000 1 1 2481.2900000000 99.6153846153 52 100 99.6153846153 False False 59 94 80 107 173 89 103 145 107 90 67 77 109 72 59 61 167 170 142 141 102 80 86 171 126 61 134 59 131 77 78 82 122 62 75 70 92 112 148 146 71 75 83 76 95 77 63 82 86 115 142 89 9659 2493.7500000000 133 9659 12 9 2492.8800000000 2494.5900000000 1.7100000000 505 6373 2.0000000000 1 1 2493.7500000000 143.7777777777 9 67 143.7777777777 False False 57 72 79 382 67 94 134 297 112 9660 2496.8700000000 133 9660 17 15 2495.6800000000 2497.5100000000 1.8300000000 506 8973 1.0000000000 1 2 2496.9000000000 100.0000000000 15 100 206.1333333333 False False 102 217 469 166 215 72 436 65 57 55 471 251 73 145 298 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 498 396 123 56 296 59 73 81 135 61 298 145 317 273 61 111 371 59 395 141 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 122 68 65 71 71 86 140 109 152 119 97 56 69 69 127 72 66 103 166 104 88 82 73 75 64 61 64 64 208 62 113 82 75 66 63 85 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 319 209 59 118 51 102 66 69 60 96 75 190 74 137 73 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 91 119 97 218 157 255 193 67 105 150 175 81 124 71 128 180 107 124 189 119 115 146 96 287 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 119 247 111 143 377 135 239 247 192 239 130 153 94 61 267 165 70 125 137 267 70 77 53 137 77 228 119 132 83 117 82 83 66 225 363 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 363 231 642 519 311 205 161 165 215 255 225 131 283 78 123 66 102 278 193 77 291 60 117 59 114 342 144 98 143 115 187 444 129 100 62 387 96 111 79 192 243 158 156 106 187 189 153 320 209 98 94 361 79 186 112 113 223 88 311 191 341 376 139 168 142 243 104 215 278 105 106 462 455 123 283 176 227 435 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 69 127 82 78 121 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 156 102 329 184 212 354 85 94 66 371 159 346 139 73 197 593 243 58 100 111 553 242 86 162 62 84 74 84 143 383 502 392 98 176 240 280 453 120 274 556 133 190 182 93 100 213 86 263 272 265 126 252 206 283 322 166 107 764 58 56 374 79 120 382 99 254 71 64 113 74 163 440 116 154 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 53 117 68 242 71 84 92 156 66 121 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 35575 66353 97473 83116 12309 103078 8086 100771 115534 112743 114524 96452 54593 10988 77702 19698 71134 98996 98615 73139 40884 70118 54829 31155 42740 81975 23532 84114 110098 42119 91531 80496 30440 50743 97703 40904 82213 72710 39374 68032 98731 68963 40903 47014 109718 94949 38312 108262 18580 113222 95096 69347 94019 109655 25960 104712 33465 109006 31992 52084 8052 16983 57665 95474 23398 58200 83261 100880 91098 112161 99670 6029 72895 39075 107212 82059 78169 63688 81794 62910 30295 96467 73196 43306 108638 99622 110304 96971 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 53 79 104 101 130 74 98 106 76 76 87 153 176 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 68 52 108 92 71 166 63 81 63 63 69 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 103 52 61 72 65 85 96 74 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 71 116 65 53 82 56 96 60 75 76 71 81 59 56 75 59 66 91 98 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 53 57 65 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 62 85 88 87 80 92 64 110 137 118 283 90 166 166 79 109 105 245 68 81 86 114 140 187 92 125 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 63 64 51 68 93 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 88 176 204 746 399 396 207 75 143 1608 99 199 58 746 404 247 217 89 1688 64 61 313 165 917 934 112 355 1286 205 284 53 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 94 300 65 170 236 139 70 56 88 77 72 284 59 198 137 71 413 583 94 109 214 350 141 119 191 168 100 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 143 176 137 126 359 161 267 175 191 76 92 154 94 288 102 80 146 125 245 84 123 120 56 181 106 174 404 79 78 88 170 288 152 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 136 184 180 292 261 244 296 148 58 108 139 84 179 105 178 2411 184 110 290 266 169 99 124 165 315 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 85 83 414 76 181 283 539 131 452 145 435 175 66 204 707 297 82 88 629 57 199 65 158 112 124 155 464 416 459 58 83 103 252 357 506 160 283 768 177 188 206 103 146 151 89 79 188 255 340 163 57 334 172 247 242 144 133 736 96 359 123 401 68 232 99 129 168 399 194 226 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 77 5358 62 3593 187 119 121 103 130 182 181 129 167 140 72 84 67 198 188 67 131 90 66 65 147 89 137 2712 11473 112 158 134 132 174 4310 99 83 137 74 51 325 76 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 136 217 276 243 8191 350 5135 689 823 760 234 250 94 80 101 71 142 339 560 363 195 107 217 99 1368 75 798 418 108 684 429 221 273 320 267 111 191 70 112 388 564 321 341 283 92 74 656 133 727 273 296 270 164 210 406 373 99 70 5208 13895 163 294 186 261 509 465 127 377 446 4276 269 212 863 277 401 365 224 296 122 157 190 60 322 170 218 406 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 315 148 168 321 108 544 293 299 3842 133 71 76 393 1551 566 327 212 553 729 299 530 1744 215 207 181 82 275 1874 412 3838 256 333 251 136 198 3566 1182 505 140 93 432 248 1390 217 1434 344 255 657 320 569 1148 63 113 458 120 142 2188 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 78 84 103 100 99 115 84 90 57 64 73 142 68 77 87 102 139 62 64 93 66 94 65 61 102 64 111 78 87 107 175 89 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 836 675 2576 1031 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 384 94 145 219 134 212 335 535 255 79 305 257 162 149 242 487 202 325 276 226 110 133 166 233 168 672 70 84 203 183 128 228 86 166 329 195 144 88 163 300 854 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 111 67 96 186 77 80 202 139 107 177 63 111 65 58 78 138 215 144 167 88 61 132 90 169 124 122 168 110 75 59 74 59 193 98 141 146 144 133 78 50 85 59 155 68 84 115 256 122 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 70 56 84 59 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 106 72 92 61 139 55 72 147 122 129 325 73 80 189 145 82 134 64 240 241 232 176 69 191 77 130 235 332 64 110 263 69 62 144 109 145 65 180 195 128 203 64 92 131 263 161 245 191 122 173 102 98 130 88 189 166 230 296 264 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 95 76 112 76 70 110 92 83 60 76 71 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 68 78 122 116 71 69 96 64 135 85 67 221 68 113 166 139 120 173 70 242 262 140 152 69 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 73 191 190 201 80 117 132 159 62 107 137 139 84 170 212 104 202 112 329 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 1476 135 97 125 1411 3811 1269 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 66 113 115 206 243 204 221 81 450 88 84 70 125 276 83 68 146 74 75 251 79 111 85 186 175 131 137 210 70 58 131 116 150 192 61 97 104 175 130 174 221 79 92 243 105 111 115 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 73 75 410 304 152 323 436 137 81 90 444 114 438 167 200 656 216 91 134 76 702 119 104 176 107 121 217 411 313 403 68 125 105 237 346 651 167 324 721 172 194 193 118 176 148 106 74 311 263 312 151 691 299 209 167 212 169 131 778 71 105 305 84 82 378 61 70 266 106 96 104 130 320 240 221 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 5809 25264 8825 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 55 68 97 90 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 116 72 78 154 196 74 92 149 108 159 63 87 125 107 119 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 138 365 144 2704 1422 74 80 57 56 89 82 130 84 111 82 72 67 65 79 115 54 79 62 64 1419 6120 66 143 2058 51 102 137 55 61 78 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 77 71 119 54 130 154 60 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 235 65 73 127 73 105 389 55 77 293 168 161 175 108 102 289 69 121 320 127 439 123 94 92 88 89 422 222 63 119 277 194 137 128 164 85 100 193 79 138 251 363 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 82 111 69 67 73 133 54 73 80 142 73 88 61 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 79 131 97 106 68 65 92 195 120 122 78 64 88 57 74 78 99 65 104 66 67 133 131 74 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 76 206 75 69 69 62 68 78 87 125 218 128 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 121 161 194 155 74 88 91 64 94 121 105 91 98 116 115 185 101 189 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 82 274 119 95 204 214 138 424 73 308 133 84 479 179 160 486 108 136 94 59 102 152 289 192 261 68 87 80 157 203 514 143 289 481 148 136 107 105 140 62 114 210 168 227 79 252 134 161 77 70 58 154 601 74 74 192 74 72 277 58 73 266 124 212 195 110 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 90 83 246 205 92 94 106 307 157 88 113 70 110 161 140 136 56 96 145 61 83 123 80 63 92 75 148 69 120 248 87 58 76 110 255 90 140 73 86 91 244 89 119 106 109 66 94 121 100 131 84 182 278 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 316 142 76 113 182 72 102 63 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 95 172 61 88 149 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 123 65 72 67 78 116 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 74 67 69 137 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 99 338 135 75 165 297 277 87 64 159 100 220 191 132 106 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 102 111 140 139 56 110 69 78 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 97 65 393 221 198 134 482 594 107 132 346 96 258 226 558 105 124 190 119 264 245 142 96 167 312 318 84 130 100 243 244 268 345 228 461 440 330 383 401 92 70 220 126 134 135 102 355 322 188 61 152 362 279 147 176 578 290 281 187 489 124 92 168 302 177 92 588 275 197 86 162 184 480 269 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 58 513 586 2327 865 61 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 86 119 55 94 73 79 52 61 63 113 91 56 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 62 87 65 58 62 73 54 69 50 54 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 60 74 60 71 58 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 91 55 50 64 71 59 63 93 57 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 66 62 54 64 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 53 68 67 52 64 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 76 79 61 60 51 75 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 95 516 262 2849 98 59 653 465 74 185 1659 60 366 151 167 167 119 514 560 101 59 143 85 79 393 585 241 285 873 86 83 130 128 77 135 163 258 1017 102 432 1317 236 65 158 88 177 79 107 68 73 1463 588 199 66 1010 5002 395 167 538 195 705 202 168 1474 551 131 179 261 806 144 80 785 90 115 71 541 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 54 68 50 69 68 73 84 56 66 67 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 73 54 61 57 57 83 59 52 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 81 70 58 52 72 70 60 65 63 59 50 52 80 78 64 59 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 85 87 83 66 57 56 55 63 74 68 57 54 87 56 72 219 73 63 54 70 75 81 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 64 61 71 71 64 55 67 68 63 88 53 83 58 51 72 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 60 50 59 63 60 74 67 59 71 59 58 92 61 67 58 56 72 65 68 89 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 55 62 72 59 64 76 67 64 50 57 70 66 64 60 54 78 71 79 81 64 74 72 112 65 56 61 60 215 59 64 72 77 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 77 61 83 59 54 62 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 71 69 59 62 69 61 59 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 54 68 70 90 66 65 67 70 68 65 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 60 67 85 61 59 51 63 86 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 85 50 61 63 95 63 93 70 69 52 62 64 54 61 66 67 52 68 68 85 80 72 64 92 75 59 70 78 75 63 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 85 65 60 89 52 74 55 53 55 52 88 65 72 63 58 59 77 81 75 82 73 56 76 82 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 64 80 55 62 64 51 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 65 84 67 53 71 77 88 58 68 149 79 52 74 54 80 68 71 81 90 60 54 71 95 60 73 76 57 83 70 83 88 72 72 99 95 79 72 97 79 57 61 92 52 98 91 81 104 65 78 54 66 82 68 57 70 65 85 79 70 87 62 67 94 101 56 61 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 82 59 86 61 76 62 66 77 77 72 74 66 68 66 77 81 70 57 74 63 85 79 104 65 60 80 66 71 76 59 54 65 80 87 104 69 74 73 63 57 95 60 89 66 87 70 175 58 67 69 85 83 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 80 58 62 66 76 77 86 78 68 55 81 54 67 59 62 65 88 99 87 75 63 73 92 79 55 70 52 96 68 89 83 64 70 53 78 87 65 69 90 92 133 58 81 101 69 67 74 63 82 81 83 91 89 80 72 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 69 62 65 72 330 77 83 81 72 81 80 70 66 79 75 70 70 68 74 76 68 62 65 64 64 84 53 87 64 82 76 53 77 77 73 94 86 83 73 68 76 75 72 84 77 897 63 103 68 62 79 69 188 75 54 104 81 92 77 90 65 64 56 72 92 78 88 84 54 86 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 192 170 135 121 190 197 228 140 109 170 176 181 236 151 156 141 201 127 157 124 201 230 128 174 140 186 122 244 159 253 121 103 224 208 205 133 111 123 118 251 300 156 138 142 149 148 215 193 154 145 120 213 124 171 166 181 136 176 198 231 193 136 182 200 110 129 204 183 150 116 195 175 145 113 168 177 178 131 167 203 181 199 188 195 169 134 177 149 110 146 247 153 172 120 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 2347 3506 2949 2638 2484 494 2829 2578 1594 3853 645 2483 2870 1957 1546 3754 2667 14397 7874 2196 1740 8230 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 97 125 114 157 69 154 129 217 113 110 78 156 144 185 116 68 100 100 83 126 171 111 144 105 91 84 75 148 183 179 147 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 77 83 82 100 58 70 152 100 114 74 90 73 68 119 130 149 83 97 93 153 122 144 78 74 65 79 111 117 59 92 103 70 79 64 97 78 60 131 119 63 71 67 95 109 84 156 96 72 64 88 78 111 99 83 153 151 147 78 138 74 68 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 82 67 60 85 67 269 164 56 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 116 89 61 103 111 74 60 95 135 75 80 84 71 80 80 133 101 66 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 273 394 86 262 155 298 202 285 253 401 220 251 107 152 278 256 230 233 202 303 230 497 355 398 347 338 183 308 350 327 155 102 372 412 262 244 361 349 281 276 365 287 229 255 520 190 275 339 432 261 255 159 247 134 335 120 381 311 364 312 305 362 74 506 339 191 79 170 311 329 291 295 252 173 329 164 138 277 124 388 239 127 164 161 252 208 320 256 330 393 886 475 446 166 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 87 63 65 62 75 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 850 611 1084 1210 838 531 745 676 257 301 430 555 671 763 1096 870 811 925 769 1136 637 276 1025 666 538 880 799 698 297 748 182 491 824 347 326 1133 913 528 794 1040 638 742 730 827 285 1129 1230 527 918 678 421 610 432 799 1007 812 567 508 720 316 1113 861 697 952 753 864 1156 856 379 725 795 307 1022 674 731 642 901 746 774 443 707 642 349 788 722 1124 637 798 834 717 700 598 532 727 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 404 444 304 606 465 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 83 88 119 64 55 68 57 82 88 69 66 67 70 58 60 72 67 61 54 73 71 59 95 126 70 79 57 55 63 77 66 84 63 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 75 59 64 73 72 136 63 68 94 138 56 101 90 168 125 148 60 68 133 110 139 66 142 114 137 101 98 159 210 62 146 88 136 54 129 112 72 88 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 201 206 229 237 232 94 262 283 187 334 61 83 241 181 133 217 97 144 243 262 200 199 201 158 126 152 351 101 323 172 124 325 292 123 264 250 191 204 189 166 223 306 318 137 146 326 272 127 317 128 236 225 245 94 226 300 162 285 104 267 98 118 189 213 210 218 233 245 196 268 273 227 193 193 298 246 124 276 279 143 162 159 217 248 111 311 285 340 244 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 329 359 840 738 879 296 170 527 570 457 323 713 202 84 777 337 253 510 160 457 161 513 599 353 202 285 231 284 673 151 633 194 289 502 376 279 619 261 320 777 248 340 356 778 784 590 482 800 856 203 489 297 399 427 722 226 405 651 266 424 252 644 136 367 451 544 1101 426 256 260 307 332 565 315 562 722 495 320 400 311 204 120 311 364 282 542 184 304 365 219 632 404 761 344 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 949 852 2601 2200 2389 1261 2842 1565 914 807 495 1312 2965 2726 1649 1440 2974 1548 2260 2469 1380 1416 2400 1197 1221 2581 2926 1744 459 2231 1729 1596 3416 465 258 2318 2534 1449 2763 2581 1196 1313 1504 1102 1256 3117 2483 1219 2075 1862 939 2080 306 1728 2880 2265 980 975 1821 902 3077 919 2336 4225 3024 1694 3254 1836 2248 3792 1651 1064 1239 685 1447 1782 2280 794 1528 1322 815 2362 1322 1748 1531 1971 2587 1039 1610 2764 1692 483 639 1009 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 75 185 176 75 78 115 136 143 68 77 71 116 69 56 111 58 64 62 64 175 56 73 143 123 115 90 103 73 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 56 153 70 345 57 156 89 59 104 83 101 81 156 302 383 208 240 129 55 155 68 201 220 93 215 68 287 71 81 65 209 91 138 58 149 74 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 1261 965 1622 389 1800 512 2769 2199 179 205 301 211 2398 2268 290 1264 1012 1229 1708 930 1807 174 631 1068 1807 2494 1041 1192 222 2239 248 557 1685 260 555 1967 1400 889 804 730 3606 688 1341 316 123 873 564 237 358 1649 288 1026 272 1001 676 2423 458 111 2138 321 1423 1017 2006 1199 956 2339 550 1496 371 4233 1258 257 842 1537 1299 180 2077 1922 976 494 1760 1887 271 1656 1259 621 1061 2588 1114 904 218 557 176 625 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 611 3714 2207 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 89 110 128 73 68 115 79 90 59 97 59 111 66 92 91 89 66 72 84 90 83 99 69 138 59 145 67 105 74 79 78 60 77 103 54 51 82 64 131 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 91 139 71 100 152 75 58 59 56 66 54 171 138 192 122 63 56 82 73 79 95 74 105 62 55 92 81 101 125 136 65 91 73 101 68 51 64 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 81 70 61 54 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 58 86 79 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 5756 1960 8742 8545 2165 4497 1817 1790 3385 3479 3165 3710 2023 1753 7628 8734 3744 6642 4459 7718 2725 1919 6242 3539 1762 4652 7943 3914 3882 4382 3380 4404 5473 3900 4376 6362 5734 3193 5840 8191 1850 4594 5233 7627 1958 7141 6151 4081 5747 5974 4628 4567 5855 8433 6269 2246 6854 3499 5108 2165 6256 4212 1864 4348 7065 2713 2911 5105 2837 5258 7238 2184 3733 3387 4133 6811 2418 4835 6427 4124 2943 1843 2915 7789 5632 6931 3567 2900 6396 5117 2054 2796 2865 3144 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 113 65 59 92 90 100 146 63 88 104 61 81 175 80 109 81 106 56 75 108 125 91 71 124 110 120 108 80 96 68 76 68 169 67 64 165 101 62 59 112 111 120 90 81 142 130 119 107 60 87 112 99 70 118 69 97 64 59 139 74 71 130 185 119 126 60 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 664 653 1300 1255 1127 997 972 707 1087 804 751 1295 573 568 1344 777 665 884 669 1223 768 822 1006 635 573 993 695 622 1208 871 1194 717 800 1067 997 1102 731 849 662 1242 854 565 902 1246 1236 1277 1382 1266 1138 792 1270 598 1001 1096 1233 913 800 890 871 800 1044 1104 845 931 716 884 1413 1101 664 669 1087 703 1202 675 1034 990 732 915 612 756 658 597 848 1098 608 992 543 769 789 889 993 770 1198 811 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 62 59 60 72 62 58 59 77 93 108 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 401 2308 917 694 213 4519 92 6117 2758 3469 3903 1482 594 180 1149 421 1331 2192 3350 1454 773 1424 288 585 609 4747 485 6643 4829 1011 5678 3490 246 649 1926 393 1285 1253 755 990 2010 4632 420 672 4222 1278 686 3659 285 1894 1841 843 2080 3098 195 2823 425 2895 806 788 237 1339 4317 331 515 2571 2252 2140 2372 2682 91 869 472 2814 2186 3848 538 1743 1440 326 1550 631 377 2153 2768 4605 2907 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 1458 1317 2731 2687 7822 1004 1916 3906 2137 1688 1023 2156 1424 1445 2608 1639 1462 1893 1483 2556 1288 1620 2013 1474 1089 2351 1463 1440 2392 1765 2262 1087 2018 1666 1061 2273 2091 1476 1539 2733 1115 1531 1668 2350 2319 2454 2366 1971 2790 1522 1847 1411 1266 1517 2649 1475 1720 1953 1681 1040 2112 1916 1531 2543 1859 4490 9100 1814 1266 1691 1895 1231 2018 1085 1645 2203 6330 1821 1359 1549 1222 1393 1174 2164 1263 2362 1478 1032 1871 1881 1893 1573 2346 1458 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 1078 736 2002 1523 80 3925 224 4840 2110 1239 2637 4987 1556 267 3868 1027 2245 1149 811 1469 972 390 880 2777 2445 3186 1161 4549 5348 2514 4800 684 314 935 669 768 2868 193 3371 2580 1646 1264 585 692 2303 5444 1417 1518 289 1785 1568 1257 1690 2634 387 418 726 926 1337 1963 283 1518 4227 509 955 432 682 1343 1779 4472 985 1009 1464 1146 708 861 2335 1513 931 604 1378 1826 595 1921 3053 1038 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 73 81 126 151 76 260 285 241 273 216 65 130 82 66 149 127 69 84 498 306 107 54 275 218 108 55 79 118 79 100 263 180 102 303 137 413 202 105 126 103 233 96 68 70 73 59 174 80 97 130 121 176 81 113 68 278 68 99 96 74 102 65 70 228 343 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 60 266 485 487 390 197 528 688 498 280 522 446 82 533 232 601 377 67 231 488 267 625 109 92 125 526 348 212 101 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 94 156 98 5043 302 2833 220 285 428 198 70 83 60 98 126 377 76 107 77 89 65 398 63 347 322 61 370 354 87 84 70 69 66 93 102 358 58 207 89 335 340 100 76 125 202 250 148 78 55 2043 3481 329 59 78 373 203 216 115 141 2465 101 389 83 407 110 75 72 149 118 70 152 205 229 211 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 213 88 301 367 285 68 204 91 136 94 126 413 323 161 301 91 183 107 155 392 296 77 177 258 218 100 77 87 132 112 213 270 281 111 295 400 76 192 297 246 179 370 397 108 353 117 104 223 120 186 307 199 148 209 198 179 97 127 352 78 232 267 69 337 287 227 112 62 184 154 166 455 172 120 74 161 257 86 354 170 67 263 260 131 94 103 131 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 520 842 1096 1331 360 1423 348 1582 782 587 910 751 515 558 627 266 425 705 1383 1199 934 592 459 329 377 1115 204 1975 1006 300 1974 1501 988 559 918 464 664 418 379 599 1642 2078 1148 1464 1524 704 203 1115 720 858 964 394 1175 861 773 1273 294 1198 347 616 295 388 838 1110 1019 465 1362 1059 829 1227 1355 226 1410 418 704 510 1153 488 993 1239 530 961 683 358 923 882 1112 650 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 218 266 473 351 185 225 243 150 300 383 214 491 164 139 377 251 262 298 195 370 334 367 403 355 351 485 204 292 582 352 437 180 352 520 247 307 408 424 268 510 429 324 428 323 621 362 388 356 600 270 264 200 238 290 547 151 343 386 424 341 274 287 134 440 321 143 155 316 270 472 259 251 379 237 422 337 116 457 219 343 208 138 235 291 299 339 259 360 376 411 702 356 583 253 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 94 232 377 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 465 299 394 383 109 84 154 82 143 142 114 73 79 148 333 59 161 323 241 97 96 94 84 93 171 121 93 195 355 199 171 110 107 92 141 142 127 94 63 65 113 64 147 68 146 104 74 264 111 88 121 66 123 111 228 129 305 136 179 294 94 164 70 132 639 729 133 218 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 92 61 685 303 148 217 169 179 210 98 69 246 75 411 813 357 459 115 62 152 67 87 58 295 142 106 162 212 93 192 214 66 125 63 333 227 209 405 128 86 74 214 151 308 277 130 96 144 108 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 58 55 85 74 52 131 65 64 60 68 59 56 78 57 57 101 64 61 71 58 87 122 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 68 50 132 58 65 87 88 98 58 59 56 100 141 136 77 89 62 56 75 62 62 64 76 94 55 57 90 93 65 61 73 146 94 60 84 53 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 109 85 148 208 178 69 165 194 105 137 289 200 240 133 360 71 182 514 404 99 211 140 177 166 264 99 217 199 86 369 98 285 302 168 152 161 141 412 129 247 184 154 108 245 391 139 171 132 140 76 266 259 68 440 144 259 152 99 228 162 538 267 143 83 371 123 522 116 128 149 115 142 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 63 76 67 64 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 57 62 69 70 56 150 67 71 145 90 183 85 51 69 60 70 67 68 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 126 117 148 196 267 225 182 86 184 240 259 254 161 349 121 151 490 384 88 204 193 290 186 337 203 228 229 201 325 125 295 259 177 193 173 109 355 163 172 266 226 173 293 347 185 174 152 133 94 230 262 398 217 351 174 148 259 114 550 303 173 65 106 385 106 424 104 143 148 176 143 109 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 92 168 160 495 88 146 114 219 133 81 151 169 160 77 99 98 165 154 65 113 114 280 53 84 85 72 128 93 148 201 74 89 208 107 128 142 82 104 88 196 68 160 193 156 161 92 95 87 72 81 78 118 97 399 116 103 65 113 60 165 116 230 158 143 230 168 112 164 77 126 102 70 85 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 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 3433 454 220 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 71 62 90 78 83 67 72 59 54 55 90 68 73 52 82 83 66 73 57 67 65 107 127 81 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 22192 7298 26755 25917 374 1885 275 2137 6924 5152 276 946 1378 111 704 450 912 11528 6062 3366 2840 144 6666 800 453 10957 476 2439 1532 553 2744 5593 542 2035 8840 2234 923 153 484 571 1608 4671 241 4709 324 668 685 12183 122 4856 636 2074 1140 282 174 5133 383 8541 661 1309 337 369 1979 1261 181 1767 7352 205 238 1343 2073 237 4719 1881 6250 5960 4272 2390 652 3916 10871 176 17645 636 220 300 336 14870 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 176 143 140 85 77 60 268 100 113 182 130 90 129 94 72 75 94 83 57 131 118 62 97 670 82 155 108 67 87 80 127 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 15662 3199 32313 23923 5254 10017 3266 10967 8790 4160 7431 38979 20564 5776 28676 13717 36750 3170 3837 15755 15394 781 13302 16573 24488 6676 16620 11929 5511 27972 18516 5795 10004 14986 4882 13160 33678 472 23586 29343 15907 3696 14456 13884 7965 36269 28029 5228 7396 9807 15252 14998 12330 8967 8576 5036 12873 3164 22990 23700 3343 5370 16971 8867 9403 16181 7868 666 2419 10694 10178 3294 20989 11617 7399 2033 3935 14737 8906 15373 10926 765 22815 19685 887 6779 4515 3497 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 565 435 457 652 334 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 81 72 59 132 99 94 58 65 53 84 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 110 159 76 73 88 105 96 110 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 62 167 74 313 352 91 246 137 232 293 172 53 485 267 70 100 318 239 80 70 366 230 240 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 207 340 320 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 222 171 275 161 6549 347 2799 336 224 175 201 311 83 193 68 140 65 96 103 187 95 116 147 112 233 88 219 199 115 273 61 181 241 120 156 67 247 209 77 86 139 84 147 157 278 206 140 170 262 150 266 237 68 90 66 70 82 121 1810 4341 138 174 177 136 96 149 71 157 298 2194 163 138 207 88 77 106 148 106 125 68 73 301 77 104 172 229 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 250 183 548 631 460 601 669 361 389 807 417 118 545 212 420 215 273 680 438 76 166 335 370 1025 204 761 432 330 793 385 221 648 197 547 757 51 340 521 517 350 309 471 410 733 246 703 182 564 367 664 328 328 242 314 225 228 395 552 458 322 236 582 379 122 252 389 389 510 441 623 115 310 519 265 719 248 110 537 332 69 245 360 201 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 150 118 269 414 1151 118 932 161 345 207 234 720 343 106 490 130 171 167 226 386 341 181 365 263 365 110 134 187 183 253 185 340 82 437 533 71 280 415 282 184 318 287 220 479 95 259 243 231 271 349 271 197 222 197 172 138 269 762 806 1205 131 122 237 418 263 122 232 229 613 272 236 333 62 168 248 108 330 257 415 409 77 151 210 155 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 82 120 75 166 55 236 116 240 358 199 240 174 123 56 137 115 202 88 426 221 195 100 166 78 187 299 186 148 134 216 428 297 81 233 126 257 194 75 195 162 162 307 76 202 248 212 135 216 127 143 204 226 215 91 193 177 126 285 211 82 396 113 135 319 123 268 114 244 99 424 107 195 136 193 118 195 65 158 152 132 268 311 74 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 82 251 100 72 218 67 59 88 141 108 78 84 54 279 62 147 63 76 77 110 74 65 130 76 65 69 136 119 72 132 79 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 154 199 451 221 309 90 209 126 217 84 259 100 114 267 234 143 205 267 392 99 295 143 294 89 306 120 64 105 369 216 129 155 102 126 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 1825 1891 2332 3601 2843 1277 1377 1951 1501 1304 2740 2018 535 1465 292 530 1648 925 801 592 98 1088 484 614 2067 302 1950 1339 342 2001 1064 138 606 1285 601 976 85 936 630 2015 1039 391 4165 1582 516 1433 138 1587 751 676 1440 3512 87 766 256 2006 323 890 1189 2309 649 864 844 901 249 2014 2059 1970 1510 516 546 1184 2172 761 677 776 819 1012 264 2147 570 173 2898 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 200 242 106 156 328 140 340 363 204 235 208 193 274 252 124 168 188 157 208 106 73 222 164 118 158 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 155 254 1274 286 1694 572 415 2158 632 120 241 76 474 79 137 110 109 2184 109 2103 1250 178 2101 92 133 77 111 362 104 126 210 317 63 1645 165 159 1457 631 344 142 123 991 97 68 77 147 86 259 352 127 1005 117 109 1277 222 631 114 143 155 794 90 147 200 189 173 73 690 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 153 69 696 836 621 901 1409 1537 91 90 1155 96 253 324 60 181 133 595 864 118 960 1041 216 1172 335 144 185 100 59 138 686 893 103 171 1620 1247 236 970 166 913 277 90 1397 134 163 65 152 75 144 1068 158 144 224 205 1012 398 87 396 116 931 101 84 209 210 211 113 1217 1528 148 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 757 622 246 739 451 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 69 70 62 75 66 66 129 73 103 84 89 99 98 62 68 86 71 99 89 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 146 102 9154 12469 9495 14539 839 678 11186 2582 5196 616 111 288 5131 2359 14526 7435 3277 14508 1045 358 627 5900 6640 1218 1216 12737 11430 3925 1061 413 537 9946 1194 126 3484 876 5322 1773 1410 9980 259 1013 228 979 114 228 642 9478 15396 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 622 89 69 81 59 54 74 61 58 59 577 1359 629 65 74 59 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 66 100 55 68 73 73 66 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 10771 262 2376 175 184 267 212 76 66 106 94 101 64 303 113 122 94 241 88 170 424 70 261 1028 84 143 113 124 70 252 226 314 70 111 405 356 61 55 260 906 95 2178 6563 87 146 144 542 604 105 62 3125 184 83 576 66 843 189 102 76 294 318 115 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 2792 3703 1663 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 73 135 131 7656 11930 2185 4880 9783 764 296 1013 372 800 593 223 281 90 248 282 5924 383 12396 12908 664 10774 328 272 299 484 357 415 293 668 649 4555 204 894 7244 5032 1117 100 438 3619 84 62 67 86 207 461 7253 459 153 215 11050 1178 1403 589 665 4216 252 83 592 1113 185 748 135 2871 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 56 66 95 132 64 59 68 122 95 68 127 102 89 149 104 57 70 68 67 95 85 107 166 58 64 66 75 81 69 56 96 62 90 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 115 76 63 62 120 124 94 66 149 65 146 95 99 50 63 127 191 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 715 648 82 56 61 68 82 59 148 57 70 70 63 83 104 85 160 63 54 67 53 75 84 69 58 101 64 481 769 142 134 63 111 73 89 447 56 119 87 65 92 212 188 83 69 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 74 134 121 75 198 123 92 120 109 69 71 234 82 69 67 214 183 145 67 56 209 118 79 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 886 685 1153 1403 276 1067 182 198 1428 1003 926 886 111 1712 640 224 1303 333 707 628 1075 1018 801 820 424 666 647 1641 273 1634 1066 465 1490 1045 507 652 396 811 1180 620 826 660 1201 1374 347 539 1481 1484 513 1176 630 1045 663 663 113 1007 1108 528 859 302 948 56 458 946 201 262 837 679 609 958 830 1333 1018 1130 1108 139 798 751 766 693 111 939 878 730 1009 552 991 1007 617 1042 1069 1523 810 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 371 287 287 434 219 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 67 146 96 88 98 83 100 135 73 128 149 84 213 123 79 178 58 118 81 120 96 60 76 62 147 266 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 57 4084 1924 122 143 127 366 110 58 82 243 95 149 87 85 96 62 86 93 82 89 56 126 88 216 236 107 87 79 53 244 78 130 1170 3042 119 77 151 175 86 1476 108 68 369 115 82 77 96 92 53 113 173 276 135 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 119 108 69 97 73 91 115 119 103 93 91 125 70 50 85 62 119 131 108 73 99 85 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 419 205 685 372 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 74 67 90 106 145 86 124 78 126 124 118 99 119 97 67 154 146 62 59 152 124 63 91 59 113 158 199 103 61 117 69 63 68 136 65 76 73 95 113 77 136 127 105 93 69 65 70 60 86 76 63 70 157 196 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 70 137 203 181 446 67 511 433 362 369 727 271 154 142 166 130 353 212 187 142 162 115 85 108 570 253 143 125 517 275 168 336 123 248 154 219 166 241 331 230 284 156 579 237 79 523 170 335 281 260 178 632 207 115 74 397 97 128 375 651 159 152 262 236 135 375 476 277 258 331 226 236 752 313 192 217 250 152 111 221 195 98 304 379 724 386 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 116 139 241 203 69 109 144 111 401 219 178 212 183 95 157 170 66 97 251 129 111 206 142 90 96 150 131 68 202 255 231 201 174 313 140 316 97 63 401 126 140 233 93 126 90 93 167 266 156 162 218 119 146 53 124 144 84 117 358 187 79 446 121 130 90 179 143 284 145 96 69 175 91 101 182 401 184 104 500 160 167 169 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 152 126 74 176 64 160 212 94 222 104 64 115 82 89 81 94 104 63 75 137 224 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 72 54 69 72 82 62 65 86 73 53 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 83 204 103 87 58 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 104 77 101 86 94 75 168 56 52 174 125 104 79 157 216 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 55 1996 1270 91 139 103 163 84 164 113 70 82 72 79 82 60 64 101 82 116 60 150 68 86 94 109 117 1358 1757 56 101 76 123 129 70 64 860 75 189 94 90 152 123 144 118 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 108 96 195 113 234 108 66 68 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 126 97 273 335 13872 345 8641 118 83 76 99 77 99 94 86 72 167 80 104 77 180 164 79 418 290 100 172 80 103 92 110 140 76 67 105 66 105 250 77 125 61 56 142 78 126 117 63 118 85 118 7831 13403 53 245 106 71 84 67 69 8230 128 129 148 105 81 88 75 84 158 217 79 63 55 78 133 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 292 477 238 118 165 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 7042 3426 13859 11335 2608 3167 1980 2627 7930 3612 2744 21175 13116 5284 18135 5658 9501 2661 16216 17933 14614 2393 7357 14352 12800 6823 5463 4768 2313 8602 5756 15455 8434 16437 3008 17127 19977 1013 13932 16586 5690 14403 10635 20525 2729 20784 9188 6042 8538 8183 5208 18216 6356 2150 9011 16977 7117 3165 7627 15026 1415 3485 16309 2650 9803 17183 18562 1794 1709 8125 3557 1872 20119 14811 7788 3049 14963 18620 5044 18644 4121 1540 13083 10077 3062 2349 1861 2665 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 14963 49945 26801 29543 133 33900 168 32163 34426 34252 31522 35773 23574 908 23240 12364 24173 47490 47733 44790 33688 45890 11097 19752 13447 32530 10829 32582 32568 21607 31505 43866 2023 19523 47403 15534 24734 46094 23116 21859 31619 46434 2458 36582 33115 37518 18915 32263 1601 46530 34443 18997 37467 31770 1600 51231 8968 47135 17130 18832 67 122 37428 34217 1626 15564 48946 48821 34869 34458 32256 109 48027 15385 36704 48097 53478 19845 44189 44005 7043 53569 18326 15084 53070 33330 30704 34614 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 27763 28671 25433 31528 22061 28342 18343 23140 4838 26295 62 15469 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 57 149 64 60 57 84 85 90 80 50 210 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 53 331 1671 819 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 212 135 216 219 4426 112 1536 363 315 373 220 330 138 60 203 60 166 108 255 257 266 195 109 103 130 872 69 197 112 52 496 591 126 135 69 78 245 119 135 116 333 367 118 227 292 264 96 341 171 505 126 93 236 367 168 218 229 106 549 2852 324 99 161 243 369 313 172 192 1351 335 169 195 162 123 198 110 313 58 222 169 195 421 589 169 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 367 435 1266 567 3700 593 3173 3983 20219 13913 7874 10734 666 212 4576 334 660 615 121 164 152 137 763 290 2767 20757 258 1228 617 437 3425 607 467 616 218 464 885 107 3303 3710 1407 111 410 124 12431 7070 569 5675 337 17449 963 451 1428 14137 560 157 201 534 311 900 2624 4757 122 362 303 771 314 339 4332 1705 872 1935 184 418 15932 323 106 620 828 215 327 325 900 566 333 9476 11554 605 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 62 55 106 199 185 53 136 102 53 83 71 83 184 135 109 95 97 255 193 246 168 90 85 118 55 120 202 60 160 81 106 74 84 79 161 141 99 113 97 65 98 125 83 122 156 80 98 135 75 85 116 72 85 178 92 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 139 247 671 193 2217 282 1697 2254 12553 8414 5424 6472 282 99 2552 158 341 348 85 97 481 88 1653 12309 126 722 362 252 1908 256 229 274 179 157 395 1890 2240 701 76 172 8051 3959 279 3673 185 10637 573 175 709 8224 288 88 280 164 439 1402 2398 175 144 385 194 187 2564 1071 513 1072 204 10541 145 280 458 86 158 173 422 233 183 5603 6824 291 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 25791 22122 64 83 17856 29939 82 13176 63 79 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 1551 92 81 56 83 61 71 63 139 1716 2328 1165 70 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 331 390 786 443 5399 454 3590 2253 11469 8185 2629 6582 287 152 2592 186 255 371 124 111 81 349 393 297 1212 11721 81 787 459 167 1831 430 420 200 122 256 497 327 1715 1346 1021 76 255 76 5632 3466 240 2766 452 9837 441 183 1140 6614 474 110 86 404 111 873 3566 5880 80 503 526 437 240 643 2332 686 782 2454 130 179 7083 258 217 523 108 232 694 593 322 622 5298 5927 474 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 263 172 530 745 1297 1765 783 489 11236 10554 860 6984 289 578 325 330 341 223 272 450 4400 2080 265 2152 1427 462 1906 290 377 333 352 988 4776 5663 1482 415 297 11513 8841 440 3431 590 1266 292 1080 10602 328 303 825 395 804 452 1176 267 193 141 5152 1900 1353 677 388 668 250 143 471 832 358 353 89 420 347 79 8102 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 711 493 88 173 274 60 177 517 692 211 320 73 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 184 217 227 343 195 998 233 68 61 63 124 334 212 63 125 109 95 131 653 264 270 231 147 138 170 94 78 308 119 65 124 148 126 90 79 88 52 1248 99 179 161 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 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 74 772 492 316 1582 1185 309 1033 454 159 1600 264 86 64 71 289 182 132 873 568 395 93 1358 143 965 69 130 507 759 69 70 68 345 60 78 349 863 117 88 82 747 819 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 115 153 79 122 72 70 196 83 132 98 115 71 83 75 83 94 90 180 66 68 71 59 55 92 234 132 65 175 73 75 57 92 73 84 185 61 123 94 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 67 84 59 793 80 437 79 113 101 88 93 70 71 142 99 177 107 63 80 387 55 126 167 396 113 93 112 112 57 140 111 165 104 80 396 704 68 82 139 169 341 66 104 72 279 80 70 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 93 83 230 113 844 119 79 153 187 58 62 65 81 76 61 275 113 201 88 148 134 128 200 52 93 75 54 769 61 138 146 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 78 117 94 559 77 68 64 113 89 225 110 79 80 68 106 94 65 490 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 100 62 294 122 139 117 106 165 163 68 69 101 120 70 69 94 76 245 154 64 85 156 104 61 99 148 98 111 78 64 139 118 140 116 86 150 144 65 155 103 101 119 72 85 177 84 147 101 175 95 99 134 144 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 2064 5462 5049 3370 847 12865 934 20078 21870 15573 14029 3737 5771 254 2688 2335 3527 7213 14472 3282 2430 3226 2034 2062 1654 32325 1733 21513 14115 3936 21527 16547 924 2073 7170 1999 4882 2685 2835 2323 10818 12413 972 2313 15715 4298 3251 17405 514 17884 10700 1583 13707 12548 610 8124 1216 8785 2213 5050 248 834 3436 11907 458 1968 12162 7200 6371 11876 9997 250 4042 1923 19509 7208 7834 2136 9372 3222 879 3828 2422 1954 6556 10144 16413 9932 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 370 547 236 105 522 328 132 69 85 662 433 65 75 263 139 1031 145 151 60 108 88 464 104 102 103 222 393 165 346 505 178 192 103 67 761 130 284 79 62 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 105 156 62 51 91 80 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 73 61 208 433 191 152 368 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 172 158 479 229 380 705 153 153 131 79 607 128 357 126 178 260 166 253 159 302 236 167 143 127 1105 644 274 138 163 69 133 338 113 210 108 189 134 142 116 336 753 104 99 244 88 391 225 158 122 85 235 207 167 260 213 57 255 241 769 110 90 392 105 142 298 200 121 378 97 226 185 291 225 138 232 224 177 289 245 71 87 146 217 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 70 116 64 57 99 69 99 71 73 80 94 87 103 125 73 75 55 109 65 74 76 70 55 92 83 120 54 59 86 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 65 102 70 122 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 103 137 152 162 181 309 243 179 188 112 119 62 87 221 277 199 65 81 81 83 490 66 184 77 67 197 225 73 126 127 181 78 96 302 258 119 209 200 52 310 62 250 102 127 144 188 62 143 113 62 129 201 75 143 196 100 116 225 166 201 123 254 91 145 149 116 279 94 78 123 84 70 168 233 102 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 1849 4225 1779 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 236 80 54 413 597 383 348 874 77 64 51 274 336 103 62 162 57 596 52 730 489 66 596 342 67 375 87 168 59 494 285 84 802 106 483 342 496 68 408 621 241 267 67 50 77 467 305 354 366 456 500 109 430 274 295 311 105 243 68 195 424 665 403 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 970 1068 970 1332 618 941 387 1250 940 733 792 836 527 61 687 405 454 724 2528 1523 1122 348 410 984 171 1956 258 1448 739 395 1640 2346 96 298 296 481 1528 438 352 263 1182 3280 80 782 932 620 565 1016 167 782 405 324 1123 814 112 1455 235 1078 346 924 396 618 892 349 107 509 1796 446 994 1178 1305 282 807 513 507 960 1613 438 684 1639 360 981 1101 624 503 850 1530 967 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 178 60 68 316 156 158 289 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 65 368 210 96 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 58 109 302 193 414 159 111 270 104 131 85 254 222 85 110 77 213 165 87 88 136 81 197 56 133 305 138 238 61 139 171 127 110 156 214 75 246 126 112 204 217 267 183 199 214 245 133 161 97 148 221 110 123 90 155 127 149 161 111 170 151 198 346 182 136 77 177 125 136 65 228 96 102 204 76 190 112 64 103 178 93 81 105 151 186 161 116 246 98 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 55 62 56 72 62 85 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 13834 20234 26581 25630 25633 9052 23831 13623 14604 9730 14118 9511 7524 824 6437 2153 5627 24552 11423 8387 5046 2824 10973 8272 4228 21242 2449 17076 7629 4613 14708 9442 1941 5119 24687 4303 12115 2770 4278 6326 12539 10975 2540 6780 13171 9170 3775 11551 1060 13658 9912 5356 9624 10937 1518 6034 4844 26393 3291 7894 8950 29649 5943 7167 1452 5025 7650 8193 6483 12064 8848 24048 7367 3678 12728 25315 5761 5853 7886 7382 12556 3351 20195 6506 11125 10042 14998 26518 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 77 92 131 154 531 65 274 276 242 210 148 221 68 147 92 97 93 109 75 57 89 400 110 316 119 95 107 95 61 102 115 154 79 92 212 212 53 224 211 63 109 235 64 161 72 77 543 69 106 79 146 162 76 116 228 88 99 196 111 65 82 98 113 67 128 145 126 216 352 119 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 160 156 115 240 93 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 92 62 114 71 116 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 80 151 187 116 281 461 385 366 153 69 142 88 436 323 204 91 79 745 328 171 94 311 405 292 261 75 75 118 178 468 328 310 146 503 389 114 359 181 284 289 61 103 125 237 262 167 285 369 190 190 174 112 346 259 461 330 302 131 317 69 250 380 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 1910 1430 3666 5563 2907 5116 20201 17598 6255 2504 1719 2092 474 1452 2928 18371 14328 10041 1645 2632 1124 23323 536 5762 3193 926 5085 16965 13013 2578 11359 752 1089 1620 8146 20865 13378 5442 2466 818 21020 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2200.2900000000 133.3934392719 17 67 77.2941176470 False False 77 69 133 79 70 80 96 53 58 67 82 89 59 65 66 55 116 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 89 90 118 65 52 56 134 87 73 99 61 81 117 67 69 64 115 69 62 62 75 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 506 274 281 477 123 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 673 498 910 1482 684 243 870 1306 1089 939 770 769 77 856 164 421 901 2526 1912 1244 101 455 467 450 1862 321 909 678 349 965 3065 238 679 587 733 617 153 397 598 1238 2275 263 1546 956 650 335 1355 70 1079 637 587 139 1150 912 269 2335 350 879 67 334 465 1360 565 174 829 2765 217 748 1221 864 2019 671 1266 551 2180 889 567 1942 355 122 976 431 141 771 1058 907 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 92 71 61 75 70 82 246 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 495 16138 138 19935 17807 15106 19140 15415 5138 14195 2371 8631 12866 8640 5822 2180 7269 20871 2856 19998 17061 4947 20508 11619 8722 8060 5450 7045 11295 9795 14629 7629 20187 15964 4716 19727 13764 7913 9915 6939 19562 8694 1736 5056 4441 146 296 6833 14232 7050 10319 17364 12412 9748 71 11041 7290 17186 9225 10014 3669 8419 78 2775 19993 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 101 178 117 100 1365 509 475 114 56 245 219 206 117 145 67 63 225 346 126 1124 524 136 92 55 1010 108 603 54 58 135 66 65 843 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 88 286 437 209 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 62 136 92 65 67 64 97 105 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 234 186 149 255 95 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 56 212 85 77 68 65 51 54 65 89 69 73 64 96 78 66 84 194 314 62 74 111 101 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 134 107 331 308 201 263 265 224 835 416 275 142 293 184 261 410 395 264 175 187 141 237 497 71 449 177 116 372 350 272 227 148 179 336 203 205 393 397 378 322 434 503 407 97 349 152 179 344 194 269 485 242 293 150 176 138 329 202 132 264 143 433 221 563 590 317 463 123 340 150 205 263 249 321 134 297 223 163 198 474 730 234 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 589 382 143 801 305 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 653 1881 924 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 72 110 65 60 114 69 91 69 58 84 57 71 83 76 62 64 64 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 336 139 142 363 150 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 274 161 116 73 167 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 1528 1356 79 87 66 58 69 64 77 65 64 606 1970 123 919 60 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 58 59 62 65 52 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 64 67 67 97 99 69 87 67 76 91 109 77 110 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 5138 9380 14412 11596 1747 14743 1197 14636 16433 15793 16497 13645 7587 1545 11091 2720 10061 13482 14951 10154 5707 10098 7709 4288 5874 12820 3258 12228 15741 5921 14010 11856 4183 7164 13582 5768 11747 10428 5483 9621 13987 10052 5725 6541 15510 13067 5250 15741 2552 15420 13187 9700 13610 15694 3492 15666 4692 14823 4369 7339 1144 2443 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2717.1000000000 0.8800000000 561 4902 0.8550724637 49 138 2716.5000000000 726.4744946936 5 100 718.0000000000 False False 661 486 368 1487 588 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 51 1145 742 95 136 99 83 52 237 132 89 91 63 59 63 111 107 731 1907 95 68 74 88 603 130 87 60 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 62 58 451 170 78 66 219 52 215 462 429 155 173 166 85 74 147 251 328 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 153 105 107 342 126 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 398 178 211 454 180 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 76 72 87 113 156 55 61 110 64 128 59 102 122 71 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 820 810 3398 1136 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 377 196 197 725 278 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 88 64 76 82 117 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 89 97 60 198 64 60 82 82 66 78 65 67 82 84 74 64 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 67 100 318 141 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 72 78 406 91 70 238 89 71 107 69 104 160 133 199 212 100 157 695 86 118 219 75 127 78 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 188 226 312 255 270 245 270 248 79 403 73 239 278 200 159 365 270 1419 756 172 191 763 441 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 71 83 64 106 122 91 120 69 69 67 66 61 102 110 101 93 85 56 64 79 59 109 138 64 104 83 104 71 74 82 67 92 105 136 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 61 87 70 112 91 64 86 114 81 92 60 73 106 87 106 87 66 59 64 64 73 58 100 58 81 56 62 76 75 126 155 59 65 73 64 112 105 107 119 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 220 271 148 279 146 223 147 232 207 292 190 203 92 95 247 216 180 200 150 274 199 356 259 287 267 248 163 238 288 278 138 92 265 317 233 178 271 261 222 241 252 233 210 199 415 161 241 280 342 189 192 107 199 86 273 98 289 263 266 221 224 279 86 374 281 138 54 156 218 268 222 205 180 116 220 150 102 223 126 284 198 93 137 128 216 191 247 196 238 303 635 313 315 151 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 56 55 100 116 72 59 88 76 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 132 100 203 188 107 110 88 124 89 65 65 131 103 183 122 147 142 134 178 71 78 185 101 63 124 92 57 132 81 90 117 70 89 139 143 77 109 206 118 121 99 119 146 156 223 129 209 118 89 99 180 76 93 151 161 116 159 77 153 87 73 99 109 74 187 117 85 162 106 97 94 118 84 98 64 107 85 200 88 88 137 124 136 98 126 132 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 247 231 126 305 231 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 59 77 60 55 76 69 82 107 59 66 106 85 80 69 85 57 83 95 77 68 103 62 68 58 98 89 65 71 81 65 60 76 87 56 79 72 78 92 53 66 63 173 63 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 71 81 253 187 438 82 98 260 187 126 81 206 122 203 89 90 150 94 143 166 84 80 84 177 69 165 76 130 126 65 158 87 84 238 73 80 226 207 160 149 211 264 127 64 108 107 206 93 84 183 124 70 162 89 123 117 283 574 91 80 111 88 104 158 85 139 208 278 76 106 85 58 90 121 65 171 61 63 85 74 147 103 212 92 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 124 132 169 122 94 212 81 122 100 147 90 72 239 157 101 178 131 66 81 269 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 492 456 1296 1094 1254 693 1510 814 494 443 273 681 1498 1403 825 749 1681 807 1182 1185 696 710 1184 661 611 1344 1466 915 218 1288 865 821 1903 240 135 1192 1277 795 1414 1321 624 757 795 558 643 1556 1341 568 1008 953 478 1037 161 890 1521 1170 551 498 968 491 1617 550 1170 2213 1595 864 1608 908 1220 1997 838 555 636 359 785 907 1170 388 713 642 454 1175 671 854 787 1031 1318 566 828 1388 906 293 335 551 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 88 212 168 75 69 70 68 108 171 248 145 121 58 113 135 142 57 133 190 82 130 64 62 105 62 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 668 536 915 309 957 233 1446 1213 89 94 167 79 1268 1153 165 683 506 670 881 499 911 348 552 921 1299 596 577 93 1172 138 304 909 154 263 990 799 469 468 425 1945 391 734 177 108 447 307 125 241 857 143 523 140 495 401 1182 247 71 1111 133 772 559 1053 616 483 1223 269 755 203 2230 692 126 412 808 682 95 1106 1020 505 265 950 1002 168 863 678 308 557 1382 592 539 128 246 67 329 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 462 2918 1667 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 63 101 78 84 69 53 76 62 116 86 57 61 57 65 85 71 66 69 119 109 72 51 56 63 63 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 85 105 138 123 74 80 193 108 62 61 229 93 124 198 68 78 90 84 165 117 55 96 80 165 67 83 105 123 117 76 98 165 96 146 143 105 63 157 69 60 110 93 133 120 70 152 145 98 124 131 130 80 107 107 81 125 107 174 108 102 148 102 60 64 120 141 105 96 91 142 68 163 166 55 78 60 100 134 149 103 85 138 63 152 110 62 125 106 127 150 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 243 132 444 326 328 580 326 230 233 147 155 250 67 262 164 96 173 97 145 102 563 582 670 121 626 168 226 186 144 194 111 152 296 205 104 305 239 98 357 226 322 231 148 127 175 67 180 142 90 287 325 166 81 152 399 480 266 238 277 189 222 338 241 115 221 101 237 233 159 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 1910 325 3412 2731 264 921 177 167 915 991 593 835 242 176 2209 3234 887 2104 1278 2186 632 381 1560 957 217 1204 2898 1182 1286 1320 1038 988 1789 1208 845 1507 1785 758 1777 3209 205 1327 1795 2395 382 1768 1291 677 1904 2221 962 1265 1757 2511 2166 235 2621 732 1634 589 1587 581 212 1177 2856 300 319 1259 740 1718 2090 501 406 551 1178 2622 282 1538 2112 1064 479 185 501 2223 1563 1892 1085 320 2253 1744 222 536 454 515 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 67 68 77 65 99 64 73 137 61 67 64 82 63 56 83 60 88 129 107 70 67 56 117 56 102 79 87 69 100 69 87 92 57 52 94 75 55 74 80 67 69 96 144 80 107 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 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 423 416 822 790 739 609 607 436 651 538 417 741 321 389 858 485 426 548 412 791 482 535 618 393 389 649 443 385 739 566 806 452 510 687 630 707 514 517 397 766 548 394 526 778 802 774 771 816 769 496 759 370 687 674 795 591 497 580 533 501 699 680 539 569 428 567 885 674 452 433 685 444 801 406 686 602 454 587 401 481 428 388 499 704 399 659 380 486 482 549 603 479 757 477 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 85 104 91 77 62 57 84 63 110 97 128 80 86 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 531 470 1030 1910 1023 680 1444 1807 1857 870 1361 1287 1375 1016 1281 302 1703 414 1263 1996 1065 494 1088 872 920 4366 778 1445 885 733 1598 485 1083 1180 490 1054 1926 849 778 834 1334 2936 1233 2231 1943 1274 394 1878 1068 684 622 2019 1383 1293 999 576 1682 906 1463 1376 1699 1212 659 871 1114 1059 680 1338 240 1341 1498 889 1702 880 1454 587 476 818 1272 1554 950 890 913 1592 1549 755 1929 322 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 577 535 1239 1102 3757 341 866 1793 956 776 368 954 812 818 1060 624 580 801 531 1055 493 660 831 683 426 944 549 588 1134 745 1036 454 932 721 375 943 913 555 610 1139 436 600 644 1011 924 1040 920 821 1182 602 767 589 423 555 1076 847 728 843 719 360 813 709 891 1121 772 2080 4291 715 543 737 743 496 824 435 617 957 3043 761 517 665 453 764 411 904 422 978 566 425 766 796 664 729 977 516 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 3230 2457 5500 4206 1108 10508 107 2013 12238 5789 3782 6958 12920 4307 1002 10242 3059 6216 3378 2592 4031 2910 1454 2608 7653 6708 8446 3431 12056 13943 6657 12824 2272 1038 2794 2184 2383 7654 1046 8823 7123 4763 3657 1836 2078 6188 14049 4113 4335 1201 5276 4638 3681 4721 7147 1312 1822 2266 2733 3691 5391 1177 1023 4222 11426 1741 2961 1700 2262 3901 5059 11940 566 3099 3088 4379 3235 2402 2637 6599 4244 2767 2066 3825 5010 1628 5312 8111 3244 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 107 133 97 117 100 71 202 151 101 60 69 143 63 147 81 99 95 59 119 102 139 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 155 287 346 230 127 242 457 304 145 306 236 295 156 311 226 115 269 151 356 88 291 300 124 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 81 125 2706 164 1505 125 144 185 117 69 73 213 79 232 50 176 172 199 208 57 61 76 193 106 181 174 111 117 83 1106 1827 174 60 211 117 81 1374 57 332 211 56 69 83 53 117 121 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 167 92 228 286 188 135 111 73 95 304 228 136 239 118 87 128 301 239 146 206 170 84 70 73 93 75 147 229 231 64 212 240 141 230 169 150 276 300 76 261 94 72 157 92 123 235 145 110 181 171 195 88 105 229 97 175 189 73 227 204 172 85 147 113 116 318 142 100 56 121 177 68 263 89 227 191 116 75 73 93 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 326 635 824 927 199 1044 252 1099 588 435 554 494 375 426 464 184 330 540 1035 854 604 444 344 252 284 703 127 1447 733 217 1318 1130 688 365 623 358 426 229 265 445 1104 1505 855 1048 1085 511 137 798 543 633 683 307 843 647 473 861 209 839 233 437 232 279 628 854 754 351 1007 773 593 915 948 150 980 308 520 343 869 347 735 920 387 707 540 218 664 652 725 496 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 72 61 61 89 63 65 68 71 63 79 74 50 90 50 66 69 82 56 69 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 471 219 131 249 268 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 340 223 289 270 85 103 87 132 78 68 92 248 128 233 178 158 71 76 117 94 57 157 276 150 116 66 72 70 81 104 91 71 59 92 80 62 108 90 58 182 92 54 78 65 96 87 146 121 215 108 112 218 70 122 54 72 452 495 116 148 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 424 200 80 156 95 109 152 56 168 254 510 214 252 100 96 60 158 93 80 80 132 109 142 211 139 134 239 91 65 143 106 203 160 86 79 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 59 56 92 66 76 71 72 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 61 81 78 60 70 91 56 123 83 72 134 65 194 176 91 75 99 52 104 81 68 138 105 99 70 56 65 61 181 60 123 61 91 160 63 72 59 101 101 203 65 99 86 67 79 63 216 117 55 144 59 229 62 64 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 54 56 56 53 73 50 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 59 63 54 115 115 66 134 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 63 89 93 63 57 92 115 81 71 126 76 186 155 84 95 62 130 74 90 113 61 126 54 103 86 68 74 77 151 72 110 84 87 86 157 75 62 64 79 88 173 92 158 98 220 111 75 131 178 71 72 64 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 70 112 127 276 138 93 138 74 85 103 84 62 72 60 102 88 66 87 166 72 101 69 136 60 145 68 69 100 58 65 151 103 107 110 87 71 50 52 60 86 116 216 63 60 112 86 138 104 108 124 128 72 126 91 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 2220 301 145 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 19504 6390 23167 21751 318 1613 201 1840 5955 4458 207 803 1206 81 587 443 718 10146 5480 3192 2696 112 5892 700 348 9854 410 2103 1360 495 2500 4964 453 1847 7521 1878 873 135 410 512 1423 4231 221 4008 262 643 584 10505 121 4270 679 1850 1026 210 109 4491 329 7577 605 1168 274 321 1769 1223 156 1517 6466 193 111 1205 1905 194 4277 1703 5322 5313 3644 2195 587 3451 9396 125 15418 595 194 264 275 12878 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 125 107 90 174 63 75 136 80 72 63 69 81 57 58 57 482 101 58 81 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 11712 2434 23913 17847 3970 7424 2485 8183 6404 3010 5545 29256 15056 4291 21661 10252 26529 2434 2850 11607 11318 596 9959 12215 18122 5038 12623 8831 4266 20521 13910 4369 7448 11013 3737 9699 24754 357 17895 21418 11811 2782 10433 10392 5907 26838 21095 3934 5773 7390 11112 11236 9292 6594 6362 3860 9480 2396 16972 17270 2630 3983 12731 6707 7049 11767 5835 481 1814 8039 7562 2511 15555 8633 5566 1535 3013 10762 6587 11308 7928 573 16984 14743 652 5038 3495 2648 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 407 300 282 438 233 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 1224 93 187 223 63 139 88 146 195 102 265 162 53 57 570 1869 208 156 93 1260 224 58 64 157 103 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 659 539 147 177 161 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 126 129 163 118 3544 189 1373 186 120 102 78 190 69 71 144 56 107 93 170 77 86 116 67 142 99 128 158 71 82 120 61 69 88 92 158 102 120 168 75 143 92 63 54 92 990 2325 86 101 112 74 75 162 1272 168 80 127 82 73 79 94 81 83 69 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 197 132 395 428 301 435 448 233 279 568 312 69 378 138 294 152 200 482 304 55 119 217 245 745 141 529 314 245 539 266 124 443 147 368 513 246 361 344 262 229 349 272 509 170 463 126 369 241 450 228 256 152 220 153 150 258 390 334 242 141 403 273 76 160 248 264 366 310 400 118 236 372 193 496 175 68 324 246 165 275 135 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 123 76 180 306 813 88 632 133 260 127 153 498 231 77 337 78 106 89 151 269 253 128 280 179 272 85 110 131 103 178 123 243 324 379 57 196 281 204 158 216 213 180 372 61 158 179 164 184 245 202 134 146 170 122 84 177 561 533 828 92 74 183 278 196 102 159 168 404 188 166 239 106 170 82 224 175 272 262 107 143 99 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 86 106 78 149 171 90 197 300 179 215 141 123 119 99 186 87 397 182 178 99 137 83 181 287 158 120 121 188 402 230 72 248 102 224 174 73 169 141 140 290 68 181 219 188 121 160 128 117 170 208 194 78 180 151 129 268 189 74 310 118 126 267 102 239 126 217 76 393 114 168 94 142 92 182 135 171 98 250 257 73 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 80 88 232 98 55 228 79 91 95 115 116 107 68 60 278 138 55 69 88 94 66 106 86 59 62 103 103 67 108 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 144 181 75 375 79 198 295 176 95 162 76 210 89 94 226 188 101 213 211 325 84 293 100 242 66 229 101 113 338 185 101 134 88 128 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 1271 1292 1590 2434 2161 858 1068 1346 1030 945 1879 1337 373 1027 180 344 1146 632 544 420 91 754 348 409 1310 229 1338 911 234 1414 754 83 401 863 417 665 76 616 429 1349 688 249 2756 1059 361 977 71 1046 521 491 980 2442 459 178 1324 217 586 934 1767 445 585 59 573 636 163 1356 1426 1355 1204 342 360 790 1499 543 466 531 544 678 194 1433 359 149 1874 2198 1613 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 109 148 73 100 214 81 210 227 129 157 101 128 164 158 73 104 115 119 135 231 91 70 101 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 262 256 235 456 122 105 459 133 101 571 481 309 425 72 91 77 365 300 125 64 236 166 271 244 305 142 138 163 154 208 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 98 491 589 375 656 1193 1228 79 924 74 179 209 125 87 478 575 101 695 697 155 603 215 129 90 62 96 555 677 87 157 1397 1081 116 632 121 593 198 68 1185 120 97 131 86 735 147 121 133 175 828 263 61 248 76 677 92 139 132 154 87 980 1274 99 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 70 155 120 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 113 67 7181 10081 7971 11725 670 547 9158 2045 4136 458 97 239 3978 1830 11853 6148 2361 11511 928 210 515 4781 5420 944 983 10234 9065 3312 902 310 342 7973 967 71 2608 638 4222 1405 1087 8021 173 796 131 784 63 153 467 7419 12310 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 198 444 93 454 301 152 989 741 195 58 337 263 150 208 103 532 400 598 373 380 70 487 351 360 384 108 218 158 546 446 312 360 216 337 175 541 132 313 66 268 176 100 456 568 83 344 102 225 289 492 567 585 136 232 520 202 401 362 125 87 276 65 531 251 126 73 369 125 537 144 486 531 537 169 69 61 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 1192 450 255 377 386 520 413 153 152 209 165 191 142 579 186 227 109 198 479 152 352 404 126 494 1860 163 127 310 81 260 285 140 469 206 625 176 227 743 693 163 125 104 502 1603 91 106 178 92 234 700 173 277 228 1098 1233 193 131 346 359 182 1068 134 1729 346 182 136 78 117 566 589 210 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 1696 2357 1040 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 2454 2702 733 1394 2989 145 85 337 120 241 195 77 75 1862 109 3267 3798 202 2914 86 88 110 115 121 84 217 193 1317 283 2177 1534 333 147 1052 57 138 2348 146 79 3137 370 383 204 199 1232 83 173 367 78 238 912 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 86 72 93 54 61 58 50 101 69 68 119 96 79 74 71 56 57 65 74 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 58 68 77 80 90 53 56 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 619 529 63 73 71 71 60 120 58 99 65 157 69 61 68 55 87 417 675 114 106 114 70 398 87 71 63 173 159 76 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 59 70 121 90 106 75 65 95 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 577 471 746 933 212 715 142 116 952 704 542 580 60 97 1086 433 144 860 192 469 406 703 712 529 480 290 503 401 1124 204 987 702 322 1007 701 331 436 255 564 771 508 539 379 788 927 217 383 1004 940 283 812 437 714 444 450 93 643 722 350 598 188 630 271 556 133 180 547 456 400 648 557 872 703 766 745 98 521 492 477 460 88 615 575 505 654 352 615 675 417 677 713 1025 566 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 243 183 191 265 137 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 79 65 79 118 76 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 2538 1080 74 81 77 214 65 160 59 108 65 55 62 58 87 67 140 134 165 64 683 1764 66 54 97 88 866 71 248 66 73 57 74 102 153 89 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 59 65 59 62 67 73 98 95 85 83 92 94 72 59 65 52 72 72 81 64 70 93 54 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 70 118 102 62 94 58 72 94 70 67 103 129 94 78 79 86 93 120 110 86 75 69 55 70 94 67 69 117 69 91 95 76 75 68 54 58 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 114 140 106 389 107 319 321 293 216 464 181 76 96 109 115 150 128 129 89 133 77 76 75 306 184 152 103 360 176 99 204 103 174 106 135 126 166 204 183 199 73 372 145 77 330 114 203 199 148 127 330 136 62 284 75 248 424 125 149 181 140 232 279 188 192 142 159 153 476 213 121 119 175 110 65 134 134 160 233 395 233 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 84 132 244 189 74 105 230 92 353 180 159 181 140 80 155 151 83 88 105 242 140 81 205 122 89 80 154 133 72 176 295 155 163 161 272 126 260 106 78 387 110 131 222 96 129 94 113 150 270 154 163 213 79 118 149 123 136 86 153 304 158 62 376 117 143 79 166 125 317 139 81 88 167 97 79 150 319 139 99 426 151 189 151 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 1255 551 77 87 64 97 60 73 72 68 87 793 1375 56 79 72 489 121 51 56 60 61 91 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 78 141 79 202 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 523 424 1222 808 45257 385 143 28522 185 319 287 221 65 102 370 242 161 173 203 576 225 483 426 214 610 233 211 524 209 257 246 272 246 153 180 460 519 416 499 234 183 302 164 283 236 283 180 268 395 232 147 174 240 523 183 145 429 262 117 547 302 308 25595 45347 302 324 376 292 179 156 165 175 177 27321 598 369 510 526 193 312 218 424 722 146 1032 286 181 129 246 595 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 167 324 162 102 136 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 5865 2841 11622 9199 2247 2603 1682 2122 6517 3043 2396 18572 10891 4430 15024 4684 7526 2164 13315 15048 12393 2043 6238 11970 10636 5334 4604 4033 1950 7176 4803 12476 6932 13681 2479 14438 15859 875 11440 13925 4862 11768 8906 17126 2323 17146 7670 5176 7038 6768 3978 15087 5090 1928 7426 14229 5881 2573 6315 12421 1228 2908 13494 2284 8092 14307 16187 1519 1439 6932 2933 1580 17167 12244 6459 2620 12124 15755 4141 15558 3426 1329 11086 8755 2558 1893 1539 2152 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 8589 27894 15645 16772 104 18980 128 18373 19499 19455 17923 20174 13572 497 13483 7228 13908 26501 24829 25476 18978 26142 6433 11549 7715 18218 6221 18239 18509 12406 17711 24281 1145 11177 26361 8786 14242 26257 13283 12634 17794 27720 1369 20684 18143 21508 10930 17394 924 26019 19283 10969 19594 17996 960 28808 5166 24145 9721 11001 77 97 21273 19349 930 8867 27257 27191 19435 19411 18171 68 26720 8890 20909 26893 29678 11272 24893 25119 4021 29892 10642 8704 28866 18691 17633 19577 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 11911 16589 11836 18107 12512 16555 10526 13157 4228 12458 10011 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 538 169 873 464 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 159 120 180 147 2184 113 793 301 264 342 203 274 99 172 62 149 78 205 208 201 182 92 106 98 718 95 188 86 52 433 481 93 84 64 200 108 98 93 273 304 102 177 264 219 83 271 134 419 66 95 238 301 145 194 52 183 79 311 1406 260 55 100 136 200 279 255 141 147 711 279 160 152 148 130 138 84 227 184 109 162 333 486 164 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 237 261 789 381 2185 315 1832 2176 11177 7893 4445 5987 396 132 2527 206 353 378 65 69 97 79 461 191 1596 11547 154 719 353 288 2030 350 263 335 188 297 572 78 1872 2173 771 79 250 96 6821 4036 322 3212 195 9763 543 256 822 8018 320 113 283 188 549 1422 2152 87 174 174 443 194 216 2487 961 492 1097 126 252 9088 201 358 453 143 230 186 533 328 174 5285 6469 372 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 63 141 96 62 78 59 141 87 65 55 102 157 145 177 112 72 72 172 87 76 72 89 101 74 80 85 73 91 124 94 69 76 75 102 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 165 148 442 118 1405 164 1123 1432 7748 5313 3441 4048 212 74 1622 91 229 225 54 330 1051 7736 91 463 239 157 1165 152 145 190 128 112 231 1177 1427 423 71 134 5090 2544 181 2251 104 6637 360 125 449 5091 210 64 190 110 271 895 1594 142 114 213 107 115 1600 672 327 697 137 6583 119 163 295 96 110 270 150 113 3493 4226 208 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 61 13555 11623 82 9264 15559 109 6821 61 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 83 1291 1832 923 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 203 223 505 290 2695 394 1677 1407 6857 5231 1772 4102 190 83 1660 116 157 229 96 69 63 209 229 178 774 7368 513 339 119 1131 346 264 131 129 150 294 200 1076 857 608 78 112 3222 2183 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43 100 182.3720930232 False False 190 179 205 318 161 906 205 73 54 114 279 203 80 69 66 125 101 83 103 562 230 262 187 149 123 139 75 251 109 74 122 114 99 81 56 53 60 1048 54 86 173 155 66 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 426 267 190 928 687 172 582 253 87 956 137 62 131 97 492 304 232 786 92 583 68 303 449 222 204 440 77 436 462 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 108 181 265 149 63 71 158 480 63 98 224 54 55 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 65 66 120 92 65 90 126 81 71 76 75 75 65 70 92 67 52 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 489 334 182 282 283 134 105 205 454 76 216 200 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 115 61 167 92 629 117 100 77 113 174 79 105 225 94 146 63 119 111 71 150 61 53 623 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 54 94 77 427 104 105 196 96 83 56 98 76 384 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 210 77 104 100 62 172 145 102 83 73 161 120 64 114 73 87 84 59 101 57 118 67 85 111 117 80 92 82 142 73 138 91 118 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 1083 3141 2535 1724 533 6951 548 11518 12031 8901 7576 2127 3210 137 1547 1295 2075 3950 7272 1662 1284 1840 1099 1063 893 17589 963 10786 7126 2211 11868 9109 528 1105 3724 1088 2844 1512 1610 1278 5888 5430 550 1023 8534 2517 1869 9462 304 9938 5458 879 7399 7026 314 3925 458 4850 1381 2737 102 475 1812 6847 260 1070 6463 3870 3283 6683 5559 85 2022 1027 11067 4065 3913 898 5289 1172 418 2165 1154 1111 3723 5897 8963 5443 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 386 363 637 592 2445 543 1929 82 154 150 126 54 186 137 52 93 258 350 535 436 416 157 525 181 113 105 168 600 363 236 316 159 344 330 282 223 109 98 139 99 871 233 297 166 194 194 139 59 124 116 313 133 234 482 160 390 270 183 1964 3529 285 384 263 301 568 72 57 214 115 1626 333 138 193 359 706 278 103 370 760 93 860 213 180 198 136 268 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 140 330 146 114 325 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 166 129 417 203 254 518 111 146 126 78 520 112 290 92 149 217 143 198 129 249 201 110 145 109 794 541 230 135 126 69 116 285 85 185 93 155 127 136 99 291 560 105 110 198 71 341 196 123 116 77 192 176 159 196 180 179 226 573 79 97 326 83 114 265 160 74 341 106 187 159 251 197 117 231 204 179 215 203 95 111 214 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 63 64 78 100 81 60 91 123 78 112 62 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 87 228 81 95 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 75 136 115 127 106 126 110 215 162 136 130 75 87 62 180 197 119 81 74 329 158 150 154 52 108 99 116 65 89 118 206 110 125 124 73 218 169 84 106 133 53 133 92 82 123 153 108 139 62 96 156 138 138 105 159 63 129 91 84 182 62 61 84 62 114 162 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 1224 2924 1195 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 123 65 204 327 236 172 506 65 136 186 101 341 421 245 355 204 268 65 97 275 159 454 62 268 182 243 238 396 133 167 54 277 178 201 189 242 274 74 253 148 160 175 70 145 69 112 249 372 215 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 615 742 677 954 444 657 290 842 669 549 560 569 358 69 486 294 311 523 1744 1034 843 250 288 693 111 1419 178 1058 560 265 1148 1650 79 229 209 317 1048 313 225 156 822 2390 59 525 633 465 407 674 129 528 317 226 835 556 85 1008 195 713 265 672 271 429 603 231 80 350 1328 334 754 806 920 229 557 364 362 652 1162 289 487 1169 267 688 754 470 339 561 1036 672 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 130 246 58 113 139 60 191 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 121 70 162 66 123 56 100 55 78 60 75 121 105 66 89 69 82 87 109 77 77 78 80 99 63 57 60 57 62 144 77 58 80 69 81 70 70 95 93 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 9800 14217 18842 18006 16411 5778 15551 8737 9283 6401 8844 6218 4793 578 4177 1415 3495 17433 7393 5594 3351 1887 7767 5421 2723 13915 1607 11346 4887 2898 9521 5940 1333 3471 17753 2841 8131 1829 2667 4140 8032 7385 1710 4506 8650 6024 2512 7334 725 8816 6296 3501 6064 7262 1100 3933 3083 18671 2084 5161 5635 18938 3858 4457 928 3165 4950 5319 4218 8005 5744 15492 4983 2441 8507 18054 3695 3707 4982 4868 9105 2146 14156 4228 6973 6596 9568 18861 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 151 76 280 128 183 163 136 100 98 68 90 75 62 211 64 204 69 61 69 59 75 107 69 57 144 145 119 136 95 156 72 124 269 60 79 115 72 119 114 60 68 70 82 67 149 213 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 82 957 771 68 61 81 70 76 83 62 61 622 1482 654 66 149 98 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 86 952 130 690 224 390 327 301 140 120 62 61 350 260 186 90 59 589 249 126 82 237 313 242 216 60 84 99 140 359 242 257 134 393 320 116 307 144 161 214 61 73 697 1300 235 138 222 288 163 156 145 620 287 233 376 249 242 90 253 185 272 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 1452 1140 2953 4401 2237 4018 15564 13694 4931 2023 1391 1640 319 1141 2356 14207 10918 7682 1303 2101 887 17816 442 4509 2462 699 4011 12929 10164 2033 8760 579 856 1307 6296 15940 10318 4302 1960 628 16385 12731 2055 10594 5982 3844 10660 910 2779 692 2955 70 8492 2050 7828 13119 2204 3638 4333 13312 8215 14830 1855 10285 10735 4417 10906 1361 3121 334 2887 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 222 92 77 68 82 73 54 68 64 63 203 118 169 58 87 126 185 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 95 192 310 89 59 82 85 321 305 71 273 63 107 56 79 61 59 66 61 155 71 65 130 53 69 82 90 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 76 63 64 97 121 58 76 71 60 77 56 96 52 81 58 61 67 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 73 117 57 71 99 67 109 119 88 55 75 55 66 53 125 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 65 80 90 61 104 69 59 66 75 112 56 83 64 60 72 70 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 1010 677 1643 2242 196 999 68 94 1333 1984 1702 1595 1048 1137 1329 227 615 1454 4086 2999 2059 457 681 564 3467 274 1708 1016 395 1689 4957 86 1109 809 1085 902 87 596 852 1902 3762 125 2477 1623 993 428 2286 1645 882 1117 68 1786 1348 101 3609 302 1193 358 603 125 151 2296 831 84 1202 4713 77 1152 2258 1262 54 3563 936 1986 787 3600 1361 797 3155 592 1521 489 1172 1801 1494 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 370 170 172 530 103 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 59 67 73 77 109 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 412 11905 197 15418 13589 11448 14706 11887 4005 10977 1771 6754 10094 6778 4522 1676 5728 16077 2229 15506 12604 3904 16270 8979 6893 6491 4237 5562 8952 7687 11120 5888 14676 12321 3679 14853 10560 6108 7877 5530 14206 6812 1346 3864 3490 182 365 5393 11380 5490 8001 13284 9655 7645 150 8569 5778 13149 7116 7566 2835 6629 66 2168 15358 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 55 99 97 63 1046 359 350 176 101 165 104 119 153 251 93 864 406 91 56 755 106 56 59 437 78 625 991 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 76 815 484 123 51 116 62 498 763 62 358 77 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 76 112 99 68 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 52 88 90 91 125 90 72 60 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 59 167 183 84 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 104 97 257 231 162 205 241 185 631 317 211 107 209 135 194 339 303 223 123 135 104 178 401 333 140 79 313 284 188 174 129 135 257 161 171 298 291 316 253 331 410 311 253 125 140 252 146 201 389 179 224 115 105 109 244 175 108 220 113 302 169 423 449 238 340 106 270 124 152 201 170 232 115 222 180 117 156 365 542 190 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 930 593 204 1211 484 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 55 138 50 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 717 2368 1077 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 76 93 107 67 64 69 68 62 76 68 54 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 521 226 204 585 242 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 93 554 94 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 1943 1745 63 60 51 59 761 2169 63 1118 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 280 241 95 164 82 55 168 97 182 157 62 197 219 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 71 78 88 70 69 58 72 90 110 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 60 64 196 52 110 155 100 118 58 120 202 223 121 56 368 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 3889 7563 11067 9449 1396 11709 916 10883 13054 12443 12949 10669 5953 1239 8909 2257 7989 11128 11402 8371 4603 7956 6102 3539 4772 9519 2567 9578 12413 4663 10464 9290 3344 5728 11280 4579 9072 8293 4292 7519 10934 8063 4648 5090 12464 10540 4245 12125 2070 12293 10564 7709 10413 12729 2849 11907 3716 12327 3625 5862 960 1937 6420 10607 2675 6514 8892 11776 10286 12409 11322 703 8290 4455 12016 9431 8961 7036 9035 7324 3260 10798 8285 4964 12942 11438 12097 10923 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 10006 10498 7166 7555 9091 7110 4668 6551 6756 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 68 169 95 197 70 134 118 128 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 77 78 76 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 76 79 113 90 123 68 62 71 100 276 81 61 122 112 70 77 63 132 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 66 64 82 74 68 62 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 470 329 259 999 394 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 937 581 86 122 78 86 166 117 72 100 67 97 106 577 1542 56 462 242 61 68 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 252 96 110 118 252 224 89 88 76 125 174 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 77 229 64 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 66 70 58 59 61 64 62 65 54 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 72 79 85 105 61 67 66 86 118 82 55 108 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 312 148 152 388 133 70 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 90 79 162 77 57 56 95 68 71 75 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 70 67 99 76 160 82 88 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 611 563 2459 853 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 89 132 449 169 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 68 54 59 70 78 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 78 72 67 56 68 70 62 63 73 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 360 126 127 559 203 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 91 73 352 95 70 208 76 63 96 67 94 124 127 62 180 187 87 134 600 82 87 101 187 73 91 62 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 50 68 53 51 66 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 59 150 136 135 106 67 139 108 64 155 92 107 102 164 120 649 328 86 78 346 219 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 63 62 147 111 72 110 65 70 131 138 77 75 78 72 82 82 109 85 58 109 86 72 108 72 80 111 130 68 84 84 91 77 104 74 58 122 55 103 134 126 109 107 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 160 143 177 186 158 121 116 171 165 126 71 164 122 121 275 112 161 105 135 209 119 134 109 157 193 98 108 108 169 105 127 104 127 127 109 134 209 72 115 152 174 151 139 182 209 172 243 273 275 127 190 143 157 112 183 115 122 195 136 147 107 147 118 167 115 130 309 203 129 143 118 154 342 201 120 169 225 107 103 132 124 128 95 141 116 157 98 224 156 127 316 106 240 122 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 1537 1166 1919 1705 804 730 469 773 1696 1425 1233 1304 391 379 1852 1222 888 1389 613 1467 841 1004 1401 1321 930 1103 907 1063 2001 784 966 528 791 1847 1311 1123 1467 944 962 1501 886 1295 1241 1550 1250 1203 1368 1265 1769 935 1277 901 1667 988 1380 398 1549 1550 1033 925 869 1348 405 820 897 513 638 1348 530 901 1074 786 1549 1057 1081 1264 485 1703 1054 1068 1036 502 609 1106 1112 1555 786 1189 1310 836 1561 1591 1844 1129 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 64 67 66 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 443 468 332 675 490 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 67 87 72 56 89 64 57 67 75 70 65 66 97 101 90 74 55 97 115 82 91 70 60 80 87 100 53 54 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 142 95 94 70 147 72 62 53 146 144 69 51 186 79 143 138 79 139 71 57 118 139 104 144 115 83 204 126 140 65 165 132 70 85 82 82 146 142 59 115 97 67 103 91 144 109 67 114 188 57 109 231 178 66 199 81 113 202 86 69 63 72 81 125 86 56 123 68 98 83 121 143 80 95 147 83 67 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 52 82 121 127 398 131 128 67 66 83 92 63 80 70 120 66 129 104 114 82 51 176 80 96 94 102 76 72 99 181 68 75 234 69 74 67 180 98 61 83 115 81 135 61 82 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 1225 8092 4761 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 72 61 92 70 67 71 145 89 75 91 108 65 104 56 65 57 62 77 54 80 92 78 86 98 78 72 86 108 75 71 61 63 78 56 85 59 83 118 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 74 79 71 74 61 61 55 60 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 962 476 1282 1467 544 894 479 457 684 636 691 848 541 442 1367 1244 752 1209 768 1400 587 481 1272 736 429 888 1286 635 674 821 599 941 933 667 958 1272 988 693 1031 1245 480 838 855 1356 449 1371 1221 965 877 923 1010 859 1069 1420 1072 573 1058 749 861 486 1261 929 490 815 1044 662 715 1001 554 882 1236 440 899 849 798 1020 634 874 1049 796 684 486 670 1240 1029 1289 616 773 1000 827 527 619 686 750 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 67 78 77 98 69 94 65 65 84 70 53 58 70 51 87 58 80 66 65 70 93 94 78 63 95 66 108 66 73 61 76 72 69 69 81 50 69 53 58 79 58 59 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 74 78 111 277 164 126 245 289 289 111 222 119 234 156 243 241 92 205 288 184 174 108 117 334 117 174 168 94 198 78 169 169 131 153 247 83 112 131 227 379 178 256 318 212 251 128 155 139 278 199 157 157 113 269 166 213 206 241 186 86 108 174 157 102 221 189 220 168 232 139 172 68 89 121 150 228 171 120 129 255 220 152 320 76 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 85 137 138 463 62 95 260 97 121 123 101 125 147 86 117 70 135 84 90 110 76 128 85 64 144 96 109 66 114 97 76 136 129 96 136 68 96 120 94 154 100 101 143 83 98 66 61 137 107 89 129 98 53 112 106 110 176 111 257 532 94 66 85 97 88 99 129 387 114 74 75 112 59 125 134 80 86 106 95 84 112 60 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 413 287 657 526 143 1235 262 1471 693 485 845 1553 561 127 1177 363 764 426 318 485 367 173 294 951 785 997 426 1443 1729 794 1539 271 137 332 273 286 948 152 1033 893 563 424 228 225 726 1746 498 549 144 639 584 486 591 871 200 238 291 352 468 664 148 119 532 1339 222 363 222 273 463 621 1448 377 357 543 412 294 321 789 484 318 260 477 624 223 653 981 418 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 85 98 59 77 62 70 88 81 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 52 5014 2278 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 79 112 111 107 86 111 97 72 92 69 58 84 64 57 86 85 86 153 117 120 58 91 157 65 95 81 81 65 160 63 59 66 74 102 123 80 125 94 90 95 64 75 82 101 101 65 63 64 59 85 79 96 70 53 61 73 131 114 55 81 140 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 60 70 99 127 128 60 111 68 55 69 64 156 89 113 117 78 133 156 88 112 133 102 60 72 82 62 57 81 66 68 75 64 117 78 99 88 68 94 81 76 90 64 79 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 1999 680 2437 2168 206 206 660 505 78 139 54 59 100 1126 586 356 302 652 111 1057 246 135 54 274 566 62 234 822 207 80 51 62 133 471 452 75 68 1132 468 240 143 491 59 834 79 132 209 138 179 730 134 244 462 172 583 586 394 202 80 344 1009 1650 71 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 1135 282 2333 1799 425 715 276 781 673 300 588 2776 1493 403 2111 1023 2681 252 335 1076 1077 61 919 1243 1802 492 1295 879 434 2036 1294 474 798 1097 404 946 2521 1622 2091 1130 281 1102 1041 611 2635 2083 410 585 770 1154 1143 910 703 660 411 976 254 1666 1635 271 398 1266 677 713 1183 597 156 851 705 260 1599 852 558 187 317 1046 677 1146 748 75 1672 1488 115 497 382 245 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 85 105 102 96 184 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 86 263 174 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 59 104 97 73 62 84 80 77 55 76 70 65 108 83 75 129 60 82 125 54 145 58 118 69 52 84 132 70 116 58 64 84 69 73 82 68 53 69 58 103 85 123 59 56 77 82 80 61 87 84 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 536 276 186 276 214 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 63 59 78 60 134 75 66 82 63 81 55 64 81 68 66 64 75 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 82 90 55 58 50 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 140 140 177 248 302 81 135 118 126 116 204 110 127 135 73 85 143 152 93 134 86 92 52 84 61 65 134 62 299 108 95 99 74 234 67 160 57 86 281 55 80 124 163 139 198 58 68 133 59 65 71 141 194 214 183 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 94 113 132 116 85 124 94 59 89 82 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 65 68 138 142 107 72 82 106 78 85 92 179 149 74 66 134 84 129 89 110 181 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 1223 1635 1340 1936 118 104 1545 353 707 86 58 656 342 2011 1044 407 1860 167 94 810 926 166 167 1652 1528 552 196 70 66 1308 178 449 97 682 245 209 1377 126 137 72 1226 2012 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 68 85 95 116 130 72 66 96 112 73 70 93 67 66 58 103 89 72 107 95 109 75 52 77 75 95 65 65 71 75 61 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 245 61 60 98 62 212 77 65 84 66 69 203 120 57 117 138 68 103 222 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 269 151 202 221 132 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 380 532 118 209 552 59 277 449 535 533 218 305 234 159 288 476 64 59 216 56 128 178 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 84 87 98 91 113 83 77 121 71 99 55 86 84 69 69 131 118 81 61 100 68 56 101 60 61 72 113 96 94 85 76 55 75 69 68 74 76 76 53 101 95 90 77 53 66 74 57 57 76 90 69 95 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 529 245 160 393 169 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 90 126 104 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 77 63 69 61 100 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 197 134 140 155 109 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 3174 110 80 67 73 50 73 65 79 68 99 74 67 2772 4727 68 2993 85 71 83 122 142 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 656 351 1268 1028 266 313 179 246 766 357 277 1980 1188 487 1657 491 905 252 1523 1627 1274 248 697 1308 1196 633 541 456 230 821 532 1301 786 1424 280 1611 1755 115 1278 1444 551 1272 955 1861 277 1861 827 509 779 727 506 1708 601 238 804 1622 663 292 681 1416 113 344 1454 275 913 1528 1841 175 177 694 365 154 1773 1303 757 297 1347 1659 451 1675 392 148 1296 929 292 227 188 259 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 881 2927 1541 1574 1722 1817 1766 1780 1745 1986 1345 58 1343 715 1399 2816 2452 2409 1878 2486 663 1083 804 1793 656 1771 1729 1163 1769 2510 164 1135 2492 880 1495 2462 1313 1330 1783 2809 154 2081 1781 2211 1085 1845 112 2409 1830 1096 1951 1796 109 3040 513 2855 1003 1099 2125 2113 106 865 2687 2670 1976 1819 1772 2697 895 2025 2699 2754 1174 2293 2497 439 3155 1033 876 3000 1761 1692 2280 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 227 1450 1583 1307 1708 1345 1616 778 1628 1421 895 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 845 342 114 557 298 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 1353 443 101 64 65 174 802 68 393 64 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 88 63 254 214 226 1146 806 469 636 302 54 176 1184 72 198 86 221 247 82 721 445 360 1010 60 90 782 58 67 131 208 248 119 102 915 560 682 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 70 194 176 163 933 598 433 504 224 60 162 866 70 157 136 193 625 315 285 782 636 124 183 176 102 54 120 775 440 530 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 844 1321 583 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 562 470 177 608 319 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 72 176 101 187 823 628 225 504 191 112 883 86 127 126 125 89 428 298 205 722 96 483 138 135 67 208 55 68 58 516 402 463 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 56 51 96 525 519 336 221 94 86 88 81 64 261 284 87 554 398 176 79 504 267 87 98 403 576 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 54 131 58 91 170 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 115 53 65 79 79 115 83 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 57 64 62 52 58 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 997 210 686 520 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 107 292 211 191 60 767 58 1055 1182 789 788 206 328 161 93 206 372 743 178 150 184 147 144 81 1719 91 1255 543 234 1197 945 88 109 390 116 301 163 166 131 602 527 57 131 878 215 178 923 936 594 110 738 688 363 83 506 149 284 63 216 697 117 535 341 316 651 575 216 89 978 381 398 59 505 178 234 111 117 378 568 858 544 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 70 103 113 342 278 55 72 66 58 292 520 223 104 116 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 82 74 61 57 80 74 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 64 68 92 66 108 75 61 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 310 204 155 297 112 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 80 58 113 56 82 91 84 90 78 78 223 157 105 79 179 271 64 133 175 130 102 263 76 60 68 78 86 93 134 81 61 72 75 105 153 104 113 110 79 103 157 127 103 84 76 113 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 1264 1902 2520 2503 1621 676 1541 993 1014 699 970 668 540 65 473 163 406 2178 812 673 386 219 1017 607 299 1510 185 1202 562 341 1056 706 152 393 2443 289 916 222 279 468 897 854 196 513 977 653 292 798 85 938 707 388 670 859 140 421 379 2452 234 577 640 2006 427 492 112 369 567 563 483 878 646 1663 613 281 936 2399 426 448 569 568 1246 248 1905 466 794 759 1015 2499 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 184 144 111 259 110 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 184 114 72 53 98 59 70 70 58 221 203 66 99 72 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 226 202 476 716 365 620 2496 2120 756 318 216 262 164 394 2257 1662 1181 238 336 149 2831 711 381 123 647 2018 1614 349 1336 114 137 203 964 2547 1593 684 307 2531 1919 354 1638 970 597 1631 159 469 117 488 1330 302 1247 2078 369 580 675 2162 1297 2323 300 1629 1579 699 1759 239 503 486 756 590 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 85 72 54 64 77 50 66 68 73 61 81 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 148 109 252 338 143 198 287 223 242 181 163 177 223 565 453 230 79 96 78 479 250 140 86 242 700 169 121 173 152 72 106 265 579 368 221 174 69 319 226 140 184 247 175 529 174 60 98 325 123 160 658 153 327 183 433 143 282 119 512 182 105 481 88 196 173 259 198 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 3969 5227 4730 3843 6006 3987 1262 3590 487 2102 3012 2133 1432 541 1829 5677 697 4952 4279 1224 5454 2920 2240 1954 1307 1749 2737 2505 3552 1850 5368 4122 1165 4980 3449 1954 2354 1777 5491 2182 425 1245 1107 1712 3590 1754 2440 4476 3021 2404 2753 1858 4274 2206 2449 916 2000 653 5194 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 423 743 469 345 1776 631 119 483 76 182 234 181 93 237 962 82 880 466 110 750 234 197 162 105 251 393 200 271 158 1566 597 98 577 364 159 202 141 1332 180 96 88 136 344 156 246 756 275 198 213 136 436 168 216 95 202 56 953 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 178 58 133 134 90 102 191 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 70 70 66 55 68 75 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 94 332 147 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 490 934 1473 1143 198 1469 128 1342 1664 1572 1687 1348 756 152 1074 281 1021 1351 1495 1007 620 919 788 454 591 1308 371 1473 1524 616 1605 1030 399 734 1416 567 1156 1058 603 952 1338 1167 594 677 1312 1242 524 1552 276 1605 1260 965 1174 1421 375 1509 472 1474 484 718 112 272 812 1400 375 842 961 1526 1254 1491 1403 80 1048 561 1492 1081 1208 864 1104 744 426 1231 1034 624 1598 1352 1477 1281 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 1401 903 1329 1500 604 868 996 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 85 314 119 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 86 69 69 57 72 57 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 57 55 65 59 75 63 60 92 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 824 611 1017 901 427 407 244 436 909 813 702 613 211 217 1032 688 493 744 366 763 453 579 716 714 545 604 476 596 1057 409 480 279 477 978 739 602 804 527 533 814 418 667 664 770 672 630 731 685 859 518 670 498 872 533 752 221 828 854 553 515 480 719 210 449 525 275 355 719 290 431 600 460 714 622 588 693 297 917 622 558 596 253 316 601 625 842 431 640 701 433 785 880 914 611 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 64 75 61 67 76 56 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 349 341 219 520 354 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 381 2316 1332 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 120 149 126 119 211 133 102 74 71 100 94 73 68 222 203 264 209 87 77 91 108 82 126 78 107 63 131 96 63 68 91 78 106 113 63 71 150 182 96 91 105 76 88 128 109 77 87 101 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 124 166 154 82 75 78 51 130 159 119 66 114 65 108 69 75 148 69 83 78 92 103 81 95 83 52 110 163 100 140 101 79 100 129 86 88 134 148 121 149 103 67 98 151 146 69 94 103 54 66 152 108 93 75 144 103 144 73 130 98 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 98 129 96 83 81 100 62 133 74 55 69 58 136 97 128 124 66 52 80 140 58 77 106 90 90 74 64 103 69 76 81 90 59 69 67 61 107 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 203 111 67 59 63 56 65 74 63 115 209 59 176 52 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 1721 1273 2807 2151 875 5300 103 1174 6076 2928 1962 3556 6364 2194 585 5111 1572 3128 1755 1283 2051 1490 818 1363 3832 3442 4247 1831 6111 6891 3254 6454 1215 594 1516 1200 1330 3985 596 4440 3622 2326 1849 994 1112 3115 6933 2070 2222 627 2631 2396 1911 2443 3489 741 958 1224 1450 1898 2679 797 767 2162 5581 951 1500 940 1188 2021 2646 5958 541 1579 1564 2230 1700 1315 1379 3317 2124 1393 1073 2024 2565 834 2708 4125 1698 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 63 63 85 82 71 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 79 142 115 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 962 339 1353 1275 127 128 336 275 86 68 610 303 213 167 378 586 124 86 150 258 131 374 104 92 254 251 58 588 255 119 67 293 442 86 102 76 90 359 87 140 254 88 338 310 222 129 60 186 531 826 783 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 474 131 1020 767 214 352 112 367 312 138 272 1280 708 185 974 463 1271 110 150 529 529 461 611 844 195 625 403 193 961 657 228 336 491 186 478 1040 798 890 515 140 485 456 267 1163 946 183 275 334 535 522 437 339 293 204 472 120 766 796 115 165 565 302 340 547 265 82 389 374 141 724 387 262 100 142 508 290 524 382 775 676 58 250 182 123 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 58 151 120 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 50 53 97 65 79 78 61 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 377 171 101 246 119 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 97 64 57 74 107 59 56 86 62 66 99 61 67 134 56 137 134 64 97 85 103 93 59 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 130 119 192 79 172 167 125 134 99 122 156 158 86 104 126 87 125 124 92 89 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 65 801 965 3083 3824 113 297 2925 232 477 277 1560 268 1269 701 326 1059 373 282 1758 2081 117 442 3961 3176 394 378 65 80 3267 398 376 95 623 405 463 2459 110 408 281 2719 3830 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 314 113 267 19348 25950 19939 30672 1908 1480 24002 5447 11326 1305 244 662 10875 5065 30094 15985 6845 29988 2435 72 822 1423 12848 14134 2712 2649 26468 24179 8268 2308 961 1177 20840 2648 297 7639 1880 11559 3834 3045 20881 614 2185 73 501 2164 299 520 1404 20034 31925 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 64 189 178 97 170 79 59 60 85 87 69 187 94 78 82 92 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 59 97 57 513 561 112 506 539 710 489 195 200 272 214 244 186 682 251 280 80 141 240 616 202 473 532 158 648 2298 202 189 400 113 303 354 174 580 261 767 237 289 875 853 213 151 126 621 2024 111 142 257 126 107 288 196 369 60 297 1362 1548 268 178 131 440 252 1311 176 2055 456 240 179 66 126 132 730 741 247 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 70 103 102 71 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 260 307 53 128 331 159 369 329 305 105 137 134 63 169 276 121 56 73 124 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 93 181 139 213 119 132 171 134 158 90 205 195 74 107 172 142 141 82 77 104 154 98 232 156 244 91 142 202 129 126 111 122 210 133 62 158 277 239 158 107 189 209 118 150 111 153 188 73 167 76 214 138 125 152 79 181 147 115 181 129 129 124 134 154 174 83 184 90 66 145 167 78 54 77 162 152 88 132 119 150 206 196 183 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 266 162 100 234 101 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 6829 79 50 88 69 51 71 54 6376 10897 70 6517 81 72 94 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 422 221 770 634 114 181 76 167 479 228 198 1262 760 285 1054 320 560 167 813 1040 870 168 454 804 778 402 338 284 146 522 345 866 494 970 170 1011 1179 65 854 918 374 844 594 1175 168 1194 555 373 532 466 252 1083 363 131 547 1060 402 170 434 904 160 804 153 580 958 1340 100 122 425 236 126 1141 813 470 209 928 1050 322 1089 270 76 830 636 190 161 126 143 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 612 1673 937 1065 250 1187 247 1168 1118 1163 1112 1200 935 874 447 950 1827 1773 1650 1221 1614 455 760 560 1114 416 1165 1060 843 1065 1387 112 770 1696 620 980 1757 892 845 1038 1650 107 1223 1080 1428 758 1081 70 1503 1584 732 1304 1061 78 1881 345 1554 674 749 807 1376 1334 86 596 1721 1730 1480 1168 1066 382 1781 576 1364 1713 1866 750 1487 1641 293 2000 714 582 1881 1343 1127 1189 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 900 852 898 1029 794 721 554 1115 162 872 680 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 891 286 1552 812 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 4878 1543 548 3036 50 1464 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 118 74 95 492 355 205 273 131 85 478 70 64 106 101 54 284 174 149 425 354 76 84 120 74 396 211 300 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 89 112 102 120 455 268 235 289 131 59 53 100 435 71 81 71 135 55 310 188 128 359 83 71 304 75 89 62 122 98 67 65 354 63 57 207 286 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 619 536 423 696 309 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 55 66 69 213 70 56 63 95 72 87 65 94 117 63 58 74 64 81 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 676 2341 1049 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 107 404 327 116 261 114 62 421 59 72 89 58 204 145 93 375 55 248 112 267 184 241 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 294 290 191 119 50 159 159 311 200 101 260 55 139 215 302 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 91 58 81 68 76 98 59 83 76 79 53 58 68 79 69 52 68 85 62 65 73 58 63 52 74 55 58 55 86 80 54 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 75 262 156 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 65 68 61 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 53 166 120 120 63 434 643 695 521 422 123 177 104 82 136 242 403 120 80 140 83 92 57 1080 64 641 357 138 731 546 66 72 207 70 194 124 98 90 384 450 76 521 144 109 567 589 387 466 422 223 52 319 72 171 105 448 105 345 213 222 456 386 143 593 227 211 75 328 158 66 56 230 355 548 344 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 66 222 145 155 292 150 84 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 203 142 107 208 82 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 56 78 56 62 129 89 88 78 75 78 86 156 69 65 82 67 94 68 83 63 81 76 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 81 55 82 54 58 74 69 68 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 879 1294 1795 1642 1150 447 1095 673 666 504 580 424 336 58 355 101 277 1492 571 468 269 122 672 423 202 961 114 823 388 243 673 468 119 280 1597 236 623 143 211 341 584 551 136 336 590 436 206 556 676 465 262 477 572 120 296 245 1727 160 408 404 1348 252 332 66 249 402 402 328 599 439 1158 422 202 621 1675 282 291 432 388 824 181 1237 313 541 511 771 1703 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 435 319 283 647 279 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 336 231 279 497 205 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 134 106 300 433 225 409 1547 1373 498 183 148 179 114 259 1319 1072 807 153 211 108 1713 477 262 64 397 1275 1034 228 871 87 71 113 638 1559 991 420 181 1584 1251 225 1060 635 374 991 94 268 81 294 850 203 689 1274 234 372 429 1345 829 1448 197 998 1017 456 1058 134 314 317 477 345 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 98 125 119 111 100 70 55 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 160 145 74 91 66 64 139 86 50 96 63 109 86 75 60 81 135 70 113 73 55 79 63 94 64 69 88 145 97 114 135 124 63 55 63 121 85 95 64 71 90 75 61 98 70 83 89 66 82 68 71 88 73 73 69 61 93 100 85 149 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 166 121 269 349 146 220 299 236 238 167 170 198 63 232 587 436 302 67 107 96 519 57 247 138 75 238 682 156 108 171 121 106 65 281 559 385 240 164 81 337 258 150 174 258 185 520 63 187 71 131 329 146 155 605 167 338 190 484 152 275 129 529 210 108 472 97 190 68 174 241 226 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 83 1526 1821 1650 1413 2354 1439 486 1319 208 787 1226 849 552 205 688 1978 284 2068 1544 477 1953 1067 824 779 522 606 1027 921 1279 761 1671 1397 479 1938 1262 783 928 713 1744 820 145 469 476 69 89 680 1247 662 994 1677 1159 908 1051 687 1585 823 909 366 797 280 2008 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 109 90 97 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 302 184 132 254 112 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 74 378 170 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 594 488 179 681 309 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 65 199 97 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 434 794 1223 993 164 1349 93 1325 1418 1349 1452 1187 637 142 941 254 875 1095 1389 888 512 885 688 405 518 1171 302 1218 1449 552 1184 1104 379 640 1190 493 1011 909 497 797 1212 890 492 597 1447 1054 436 1360 228 1387 1126 858 1160 1262 327 1238 430 1350 415 618 85 234 702 1060 316 708 856 1219 1076 1280 1218 87 877 495 1522 1048 961 733 868 673 391 1103 910 564 1215 1227 1465 1230 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 127 110 108 62 100 89 129 99 109 111 72 66 101 113 138 97 138 62 58 114 77 83 139 74 84 101 115 100 79 119 127 59 61 70 120 80 83 66 78 76 137 99 64 67 76 102 100 79 59 79 61 87 53 76 93 54 66 53 96 128 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 82 116 74 66 101 66 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 69 83 101 72 59 81 59 53 63 57 76 82 95 56 105 60 61 124 103 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 155 67 118 90 77 133 57 159 80 70 90 85 55 118 62 89 127 103 98 75 95 57 109 73 55 60 93 95 71 54 70 150 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 211 145 155 101 177 82 95 73 113 180 195 97 127 115 88 65 58 107 83 59 50 113 93 102 104 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 416 315 501 463 213 194 127 207 434 393 342 314 112 97 481 292 238 398 176 366 228 277 348 364 262 302 239 266 591 213 263 115 206 489 379 308 383 267 244 362 180 323 326 405 326 330 352 347 445 235 318 224 425 255 371 111 404 434 264 253 224 373 103 208 235 118 182 323 135 214 288 210 425 295 285 343 124 416 297 244 230 125 157 285 309 434 214 327 324 236 437 452 497 324 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 946 1958 1441 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 910 612 203 1298 729 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 67 76 66 65 64 59 80 53 65 72 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 85 82 68 55 66 61 61 69 53 57 60 51 54 61 64 73 69 58 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 79 66 76 74 61 72 56 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 81 51 52 52 59 88 101 157 120 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 222 152 291 242 90 603 116 719 331 233 394 692 255 62 593 181 357 179 162 242 166 94 145 469 367 513 203 659 801 391 759 135 68 163 158 146 456 73 480 424 258 216 117 129 324 784 249 254 309 244 235 271 419 108 83 133 161 247 318 85 81 233 624 102 188 105 132 224 294 672 180 172 270 205 134 163 392 228 152 115 218 285 106 299 459 176 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 121 235 271 204 95 235 334 223 118 229 178 241 118 265 180 97 216 120 280 67 192 251 92 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 417 273 165 307 250 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 52 73 62 54 54 53 54 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 68 85 96 88 119 132 71 112 132 97 93 149 92 71 69 93 63 106 231 72 81 83 65 71 61 166 69 183 105 79 119 126 58 108 74 106 59 103 84 185 63 77 120 80 66 135 60 112 101 80 76 78 130 70 116 89 85 79 108 117 113 124 123 95 94 100 68 74 85 81 117 78 79 63 103 83 76 110 112 122 113 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 271 111 373 346 91 174 99 67 106 113 62 74 116 88 80 195 71 81 117 107 72 100 78 71 154 241 212 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 101 212 184 64 78 77 74 84 271 157 217 73 279 118 121 111 169 181 113 76 216 146 64 95 100 59 93 247 148 203 108 109 62 60 284 183 78 74 95 122 105 99 82 119 159 155 136 74 88 99 96 98 167 70 77 117 58 125 117 159 150 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 63 111 111 64 63 61 84 52 67 114 53 95 79 61 101 67 67 85 77 58 87 67 79 87 85 107 73 62 105 74 74 57 72 65 72 68 74 137 72 58 69 95 67 66 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 75 89 107 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 366 301 144 247 133 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 663 60 66 58 67 550 1128 55 735 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 91 91 340 427 295 59 158 129 82 107 200 229 67 450 349 88 386 79 80 56 56 281 308 400 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 1918 2650 2003 2982 200 171 2382 541 1135 150 87 1003 531 2889 1626 723 2866 261 76 143 1270 1424 289 295 2682 2357 882 262 105 137 2181 282 790 210 1141 419 307 2199 74 243 61 233 60 124 2024 3186 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 181 62 107 52 74 239 56 77 95 68 61 222 110 57 139 162 142 238 51 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 183 217 76 199 99 253 222 151 77 167 90 81 174 72 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 95 91 66 59 81 92 71 93 63 70 66 95 79 111 71 69 57 72 72 96 69 116 73 60 90 94 62 86 134 79 58 87 63 57 84 67 60 66 83 81 60 55 50 51 166 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 969 452 297 779 371 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 874 865 1345 945 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 131 123 223 252 264 164 144 220 245 165 150 270 140 103 237 133 113 189 108 234 135 196 194 111 100 201 118 116 259 126 241 198 176 245 158 164 169 158 120 205 156 124 161 203 230 224 227 307 217 119 167 97 159 159 245 159 145 248 133 94 190 209 138 204 157 262 417 148 150 143 141 109 263 175 204 209 216 161 116 196 125 79 155 203 150 197 97 152 150 151 228 182 269 177 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 264 140 502 410 80 94 108 314 156 90 866 485 185 673 186 373 93 684 725 529 75 276 534 493 277 181 169 92 351 233 651 305 619 98 636 749 546 580 245 576 378 840 116 800 331 250 354 299 194 671 236 99 327 683 262 88 309 560 68 657 114 367 665 817 80 307 145 765 562 296 129 599 708 210 681 145 522 406 113 78 77 103 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 193 694 279 343 497 60 316 470 412 294 413 290 305 143 323 752 656 546 408 514 143 269 179 282 141 327 285 268 323 534 235 711 194 300 574 319 276 284 690 407 372 443 244 339 589 605 222 454 274 751 103 674 211 226 134 445 523 179 524 687 495 426 320 559 200 435 559 636 292 732 505 107 643 196 162 682 1068 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 242 393 285 337 182 309 92 283 277 285 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 848 339 116 578 276 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 566 201 1066 491 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 53 72 90 582 420 247 301 146 102 577 98 109 120 364 204 162 505 423 108 466 282 351 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 66 187 147 149 719 450 383 377 158 114 691 66 107 102 182 435 265 214 598 57 482 108 157 166 81 90 667 328 419 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 222 202 160 245 124 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 773 2718 1214 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 66 70 166 788 584 236 502 196 103 812 60 128 112 101 80 447 241 190 696 80 456 63 70 57 71 210 72 504 386 394 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 91 113 68 59 61 114 57 91 60 106 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 78 89 82 127 68 365 105 133 95 58 230 79 126 77 61 90 68 444 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 247 253 489 502 487 300 226 375 494 387 296 505 183 191 600 302 206 385 219 522 282 327 399 297 211 417 259 283 420 320 481 312 344 445 330 349 335 355 275 473 296 245 369 484 492 426 507 552 520 264 449 180 245 352 474 188 292 462 285 299 339 395 245 375 285 346 549 375 280 280 337 277 505 313 442 388 272 357 226 384 278 139 300 361 335 394 222 292 337 328 447 360 578 365 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 62 78 80 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 133 232 244 183 194 65 71 169 379 209 165 51 227 163 94 55 109 55 196 68 217 220 111 164 143 92 106 57 152 135 77 156 125 229 69 115 121 78 127 212 124 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 76 102 76 84 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 392 559 808 793 411 156 375 231 266 170 260 158 102 114 99 641 207 202 89 304 148 79 345 293 125 110 252 169 52 88 699 67 246 70 69 122 207 198 143 246 181 88 174 253 155 106 153 210 56 94 88 1545 165 124 457 65 131 84 135 130 104 227 157 407 152 75 217 805 98 105 146 125 395 584 96 195 202 300 754 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 95 73 195 323 145 269 1141 954 359 125 101 115 172 983 759 570 104 154 72 1382 317 156 265 903 712 149 621 80 450 1110 757 306 119 1187 921 146 750 457 277 705 83 202 196 616 131 582 899 166 266 281 926 615 1000 118 733 776 319 764 103 228 220 332 250 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 284 298 820 811 613 388 385 497 657 513 375 780 195 161 824 334 239 505 290 765 422 536 649 372 267 677 332 363 818 476 764 366 490 590 515 470 542 532 402 699 382 336 503 658 889 593 849 851 799 374 600 233 438 466 759 260 544 641 362 396 593 650 298 570 466 444 760 546 358 315 536 408 622 351 632 544 327 505 387 538 369 184 378 593 453 638 381 342 499 422 522 480 863 446 10279 2244.7900000000 138 10279 47 37 2243.4900000000 2246.1300000000 2.6400000000 427 3998 0.7777777777 8 9 2244.8900000000 151.8716427409 37 100 88.9189189189 False False 95 72 51 78 58 55 69 144 114 73 125 89 184 66 53 89 118 79 88 89 81 78 60 98 77 58 154 92 68 120 87 115 70 129 74 77 63 10280 2286.1800000000 138 10280 60 60 2284.5700000000 2288.9100000000 4.3400000000 438 4067 0.9178082191 100 146 2286.2100000000 356.2791109285 60 100 1703.1500000000 False False 2434 3008 2797 2306 3274 2378 748 2134 298 1310 1965 1290 872 313 1110 3534 448 3411 2513 753 3108 1752 1352 1235 814 1044 1765 1511 2088 1153 3265 2249 689 3028 2028 1198 1501 1086 3495 1291 232 741 683 1019 2156 1059 1544 2682 1852 1380 1640 1086 2530 1373 1501 548 1284 419 2987 2925 10281 2291.3900000000 138 10281 53 51 2290.2900000000 2293.3500000000 3.0600000000 438 4202 58.0000000000 1 1 2291.3900000000 235.0784313725 51 100 235.0784313725 False False 56 220 408 233 198 875 346 95 260 92 135 81 53 136 537 434 249 56 404 136 102 79 148 194 108 157 95 856 343 297 205 84 117 71 746 104 67 204 61 113 415 152 84 93 71 233 105 119 109 515 938 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 196 134 103 225 98 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 152 266 417 311 54 475 494 524 561 614 382 184 309 77 298 441 523 303 176 263 204 141 176 368 117 515 429 188 508 364 137 234 412 167 309 288 179 265 439 236 188 211 515 382 159 512 91 536 396 295 383 513 109 477 137 451 126 253 78 225 436 116 270 430 513 337 490 460 315 173 500 324 368 270 297 220 95 405 233 236 552 427 465 417 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 70 254 106 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 214 103 650 517 570 192 354 326 518 273 327 669 196 158 580 268 135 409 198 534 319 385 527 159 149 532 223 210 665 361 645 292 335 541 251 338 305 410 259 589 339 236 418 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5670 3.0000000000 2 3 3600.0000000000 122.5286340781 78 100 213.9358974358 False False 94 873 111 710 505 305 90 709 139 84 161 111 272 80 107 304 117 303 381 162 59 662 107 811 191 69 298 107 86 143 99 468 146 369 95 331 177 113 106 296 228 87 82 78 409 73 244 102 170 98 83 62 71 331 81 65 71 53 173 160 396 355 144 241 145 92 79 234 183 104 476 153 111 65 88 80 413 256 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 82 81 69 80 70 57 57 94 67 67 59 64 68 85 55 80 68 67 67 68 65 82 60 76 71 60 83 75 90 82 70 79 62 83 86 84 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 576 645 427 876 663 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 71 103 134 168 121 143 152 88 102 157 129 76 74 103 67 72 132 136 139 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 56 263 51 65 56 51 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 143 214 165 91 195 177 144 106 171 123 117 68 97 113 299 59 117 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 62 118 104 109 75 70 63 61 114 101 78 75 61 87 132 84 76 54 87 61 82 101 122 109 84 69 107 55 98 109 121 73 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 154 73 55 69 84 57 86 59 73 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 67 63 55 75 98 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 66 142 105 63 59 56 70 90 174 139 53 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 189 128 293 213 82 553 132 663 325 218 373 690 233 65 524 155 315 184 146 213 153 77 134 423 351 474 184 626 747 335 702 137 145 145 131 429 453 381 239 204 110 137 332 737 219 226 284 242 237 255 382 104 94 132 162 199 278 92 74 227 622 89 154 89 106 206 284 620 168 157 252 190 123 144 347 194 150 114 201 282 98 280 427 182 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 79 135 213 74 71 56 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 215 342 416 226 146 413 446 270 206 349 295 75 409 181 379 318 60 213 372 192 435 82 72 91 381 383 61 169 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 52 57 81 69 61 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 693 436 284 513 377 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 249 64 132 55 132 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 62 74 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 95 70 57 78 71 59 83 64 75 66 85 59 99 92 88 67 82 71 67 70 91 122 70 64 89 51 58 81 68 71 64 78 77 58 55 59 56 75 55 68 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 467 199 598 649 64 59 183 94 69 321 164 104 89 168 279 60 80 159 67 240 68 140 130 304 118 63 57 136 220 53 63 192 91 130 149 162 102 74 73 276 426 372 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 127 142 254 68 60 145 165 98 56 104 152 131 242 66 134 157 281 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 92 214 185 54 72 87 66 89 266 167 195 77 269 95 118 98 155 160 149 71 204 156 64 99 107 110 251 158 194 101 125 101 281 166 65 72 118 114 99 105 86 61 90 187 148 126 63 89 110 69 112 82 154 78 91 80 107 104 148 158 58 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 134 107 228 271 166 139 82 138 189 127 86 135 64 68 260 140 83 141 100 229 107 158 140 97 99 191 127 131 189 143 122 93 164 135 127 155 152 140 125 214 111 131 157 178 215 178 200 204 214 104 157 136 195 180 87 110 147 99 134 167 174 93 177 133 139 179 157 96 122 152 120 167 89 141 105 108 115 98 143 98 66 121 163 107 207 117 102 176 120 153 116 161 118 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 58 100 83 60 64 60 85 105 55 91 87 61 112 87 68 80 100 86 79 51 63 75 92 75 76 98 74 62 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 519 395 258 383 173 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 59 90 86 92 93 103 59 88 57 90 68 141 118 87 58 129 59 78 57 65 66 74 121 99 53 61 74 53 50 79 64 57 77 57 78 106 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 55 69 55 76 75 64 63 72 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 56 404 83 67 74 85 71 63 92 60 73 74 56 134 73 73 125 63 341 675 102 78 453 71 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 92 100 112 108 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 74 51 89 76 183 195 148 71 78 94 121 120 98 111 207 195 64 71 172 81 91 174 114 161 241 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 1057 1406 1166 1702 129 98 1305 319 632 86 552 312 1594 895 400 1586 159 92 679 791 160 147 1453 1335 476 184 57 86 1127 169 411 115 637 235 186 1183 128 128 95 1103 1640 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 97 160 214 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 501 182 125 146 189 217 198 64 72 102 87 106 73 248 86 93 98 191 74 146 163 62 217 803 79 66 140 101 112 197 94 260 84 95 298 247 64 221 731 61 95 88 294 83 132 112 461 522 96 62 122 146 66 461 71 738 149 88 74 54 237 273 106 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 779 1126 215 480 1113 78 116 82 74 593 1348 1235 59 957 57 63 356 78 678 465 108 304 651 55 1070 96 108 71 61 410 66 98 89 288 329 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 62 124 168 79 71 99 155 106 80 142 73 63 116 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 513 267 58 59 58 58 167 464 190 65 53 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 420 256 256 414 301 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 182 126 68 91 58 135 84 78 64 62 85 79 80 185 70 58 98 57 160 64 57 109 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 56 63 91 71 93 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 81 337 185 674 112 411 234 214 360 833 757 525 112 345 354 158 63 222 416 107 129 277 106 62 128 237 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 408 265 708 625 1877 97 1281 64 181 156 107 80 54 140 364 116 314 277 97 387 78 262 69 78 57 107 130 97 244 380 253 168 65 66 153 181 225 75 166 97 281 54 163 94 77 417 104 135 1034 1699 186 187 228 94 87 1091 330 130 294 380 116 214 72 232 489 724 107 66 459 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 161 174 272 327 333 373 457 229 248 532 279 247 334 174 103 238 125 350 214 216 290 154 140 204 147 154 475 183 504 349 234 438 217 234 225 272 151 263 267 165 206 354 247 264 312 565 308 172 335 90 228 316 299 360 225 461 178 124 257 367 343 247 201 367 225 285 182 216 141 436 308 281 358 172 144 289 220 239 193 263 262 232 115 293 225 202 326 353 550 276 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 5034 2524 10004 7751 1628 2194 1180 1811 5751 2631 1986 16406 9257 3702 13206 3929 6613 1841 11633 13152 10669 1702 5397 10249 9115 4920 3908 3352 1640 6209 4111 11308 5801 12296 2085 12570 14004 652 10182 12056 4327 10590 7535 15241 1898 15233 6535 4540 6174 5766 3681 13175 4435 1550 6483 12574 4930 2308 5272 10928 710 2049 12081 1894 6953 12060 13915 1126 1240 5935 2611 1136 14326 10534 5567 2187 10852 13136 3689 13577 2803 1044 9684 7312 2051 1649 1316 1870 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 1076 3649 1813 2006 144 2433 169 2256 2309 2685 2225 2332 1581 1642 859 1680 2988 3014 2928 2366 3273 777 1310 949 2092 764 2543 2030 1494 2168 2811 142 1334 3622 1084 1707 3227 1628 1487 1955 2993 167 2496 2438 2599 1222 1876 105 2694 2309 1309 2150 2110 119 3491 605 3295 1137 1322 126 2563 2274 108 1044 2865 3210 2468 2087 2021 65 3194 1070 2329 3471 3274 1366 2810 3018 506 3762 1246 1043 3594 2073 1987 2361 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 760 342 129 554 282 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 90 257 1450 717 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 82 54 97 548 390 173 265 123 87 593 86 105 91 325 208 161 483 365 96 434 263 285 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 106 98 55 498 294 223 242 113 455 62 94 291 144 137 393 299 56 110 78 67 414 213 237 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 868 735 1128 513 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 556 500 167 621 67 341 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 149 101 160 705 537 181 414 180 91 685 121 114 80 93 89 314 222 175 597 66 407 137 140 165 65 423 348 373 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 80 458 435 284 198 79 80 57 223 240 68 449 300 164 391 54 87 203 64 79 346 431 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 563 561 1116 1222 1179 742 604 924 1098 857 655 1219 402 410 1299 695 479 771 497 1189 672 810 904 622 472 926 585 654 1114 655 1087 724 725 1010 753 823 828 780 642 1092 630 652 849 1117 1175 950 1075 1302 1225 599 1087 415 796 796 1037 511 739 1063 676 639 794 1016 510 863 729 958 1319 827 610 615 763 652 1154 747 1024 898 666 772 545 918 637 293 680 875 735 922 568 642 718 732 1010 947 1378 788 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 65 68 67 70 68 58 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 85 274 152 130 764 1163 1189 850 821 192 313 144 119 197 316 846 192 110 188 91 126 1693 105 1308 870 214 1204 920 67 100 339 78 273 169 156 133 653 622 134 931 243 176 928 983 637 73 804 715 496 83 431 114 286 182 740 107 779 361 382 678 607 191 103 899 341 428 145 555 153 250 71 121 399 594 885 471 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 729 553 1225 978 3171 239 2484 94 357 279 132 120 271 163 90 108 334 685 293 517 578 203 762 201 150 275 200 93 72 284 142 269 232 535 718 403 425 163 121 211 147 395 314 385 99 297 267 263 81 253 92 467 196 112 320 268 140 680 355 297 2359 4488 310 255 406 404 301 168 77 178 121 2011 634 202 445 667 224 352 197 416 1017 145 1326 275 231 195 227 589 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 62 71 67 76 59 63 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 60 54 69 60 64 136 93 83 114 78 82 93 68 70 172 66 84 61 62 56 89 57 71 74 89 68 67 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 86 71 74 268 73 63 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 57 52 54 62 75 66 62 61 69 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 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 1685 2463 3238 3277 2241 850 2099 1244 1407 950 1267 825 738 591 200 507 2855 1107 841 481 249 1232 745 416 2029 233 1599 762 473 1317 905 222 515 3190 403 1154 272 386 596 1170 1093 242 657 1205 877 360 1103 86 1313 802 536 873 1083 186 577 476 3351 279 764 824 2796 547 633 148 497 741 772 611 1152 859 2144 705 373 1107 3110 546 584 741 721 1444 315 2547 604 1066 1007 1423 3245 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 922 180 56 106 70 73 74 96 73 64 69 122 95 69 59 82 105 66 64 830 1745 63 809 62 55 73 137 69 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 81 91 79 71 66 64 131 85 65 90 54 69 98 88 85 52 112 80 63 89 71 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 318 253 649 949 527 879 3506 3108 1034 434 291 358 68 252 541 3144 2431 1778 319 467 206 3999 101 1014 609 153 845 3012 2258 447 1895 145 182 274 1412 3658 2402 981 413 140 3768 2701 480 2381 1390 839 2308 220 623 178 648 1920 448 1790 2907 469 828 966 2929 1842 3359 421 2356 2444 1007 2409 291 701 60 673 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 587 546 1744 1766 1318 811 775 1079 1374 1097 846 1744 381 372 1640 877 477 1090 632 1580 940 1196 1339 811 561 1466 728 781 1747 1014 1622 800 1045 1287 1052 1024 1152 1124 887 1456 753 769 1108 1439 1979 1217 1616 1648 1624 790 1294 449 885 1007 1673 569 1133 1326 777 799 1238 1348 564 1198 956 877 1650 1155 743 660 1152 838 1278 742 1358 1219 741 1058 827 1124 779 415 807 1224 920 1329 758 740 1106 946 1131 1049 1869 980 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 135 150 83 74 120 117 82 61 66 87 194 142 82 78 57 72 129 65 90 232 61 77 73 93 54 101 157 92 95 70 59 113 82 72 67 86 66 182 86 63 58 73 111 81 77 172 107 84 159 74 104 60 156 84 155 82 85 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 2322 3081 2628 2206 3220 2289 774 2046 339 1249 1836 1239 814 318 1053 3222 438 3093 2436 727 2856 1683 1274 1195 762 995 1592 1466 2040 1084 3028 2167 702 3100 1957 1137 1409 994 3137 1249 220 719 643 965 1993 1022 1451 2528 1769 1398 1557 1018 2430 1306 1446 507 1225 402 3104 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 409 702 413 342 1613 551 112 453 154 223 154 71 224 886 62 801 443 119 671 211 153 145 109 228 332 157 274 149 1422 547 84 555 349 168 197 276 1290 184 89 59 90 331 149 149 747 268 166 210 138 386 155 200 102 175 55 856 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 260 76 81 74 221 117 212 125 147 291 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 76 433 139 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 468 355 165 572 241 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 387 258 162 96 291 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 3480 6839 10023 8459 1156 10679 846 11733 12078 11961 11902 10071 5410 1070 7743 1974 7213 9947 10593 7258 4010 7243 5296 3065 4234 8795 2267 9035 11681 4262 10279 8964 3088 5062 9768 4093 8148 7242 3855 6503 10239 8360 3957 4511 11707 9575 3814 12035 1748 11518 9383 6721 9842 11303 2569 11282 3233 12009 3203 5275 837 1633 5782 9983 2371 5982 9105 10473 8980 10936 10656 602 7107 3915 11315 8141 9768 6231 8183 6479 2992 9608 7355 4263 11695 10091 11474 10023 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 11179 9518 6303 6756 9050 6361 4964 6845 8185 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 93 152 95 73 183 61 120 91 140 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 247 172 119 518 217 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 784 503 70 92 138 82 93 76 80 519 1253 59 401 95 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 431 253 1400 1090 1189 398 779 637 1085 587 676 1422 418 374 1165 607 286 835 422 1130 734 768 1078 344 337 1241 519 426 1481 738 1277 617 642 1148 647 737 712 814 587 1257 731 456 902 1106 1500 1026 1000 1165 1248 621 747 306 513 679 1283 499 620 887 724 595 865 938 438 716 544 619 1202 738 480 568 632 564 1158 507 1095 912 535 843 537 840 555 346 692 804 524 926 366 697 755 751 884 633 1325 752 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 610 339 283 1268 439 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 199 79 1169 506 1017 86 721 185 773 198 267 1221 374 257 642 348 126 595 211 451 640 389 749 102 94 1011 352 149 1178 433 1133 450 345 820 167 381 380 547 317 1050 515 160 776 450 1103 608 431 431 937 468 251 253 181 263 1054 258 221 652 532 502 386 340 228 257 211 141 786 371 112 208 257 205 639 375 918 713 324 637 366 321 302 289 504 356 274 787 80 424 365 369 311 283 1113 607 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 356 98 206 72 58 75 73 115 93 53 177 162 66 113 616 73 108 196 76 107 67 123 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 163 1753 254 1566 1053 65 650 71 219 1581 332 232 311 237 102 592 130 217 649 198 677 764 326 85 1364 291 1718 422 163 602 93 199 199 318 230 970 372 67 747 236 770 340 252 200 640 473 143 188 81 155 903 163 95 479 344 409 212 137 126 149 105 79 679 186 61 112 132 143 415 359 832 789 261 564 342 197 174 265 392 224 174 993 57 352 246 178 187 143 803 571 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 247 278 451 372 321 356 436 323 241 517 133 317 327 278 218 515 333 2124 1102 268 251 1119 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 134 142 321 257 312 160 238 121 266 289 110 323 93 131 386 215 147 275 134 354 103 309 145 153 150 288 117 128 292 186 273 92 339 286 108 206 340 232 139 303 134 185 169 389 196 422 312 410 206 112 231 102 105 157 263 154 296 184 210 187 322 382 100 177 184 186 476 216 122 105 87 225 385 127 301 290 136 114 114 165 127 130 163 127 174 146 204 227 193 147 167 282 180 242 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 58 56 72 78 72 61 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 130 170 61 161 72 144 93 165 89 165 103 100 60 142 116 86 106 69 173 104 240 154 163 173 159 85 153 154 150 189 181 112 98 185 169 123 136 162 116 95 94 262 81 156 170 225 117 101 88 164 163 139 177 135 147 178 259 168 79 59 64 155 170 122 117 120 90 164 76 60 96 164 113 62 59 60 119 116 165 99 150 201 455 223 213 72 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 80 277 65 74 53 127 228 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 4529 8755 6285 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 352 218 577 561 295 179 338 214 293 252 152 289 290 239 541 385 403 397 317 449 213 211 485 354 222 416 372 351 279 324 320 210 389 242 135 454 520 250 383 544 215 372 378 392 239 503 463 294 544 304 219 327 188 279 593 272 314 292 337 155 507 269 207 438 440 211 382 396 271 409 367 186 239 189 242 366 256 431 365 237 185 271 172 349 291 452 390 203 391 403 261 227 263 268 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 367 502 509 782 160 583 708 634 510 459 749 52 593 190 437 479 52 235 469 274 666 83 67 114 646 716 62 109 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 106 114 190 154 162 112 153 217 76 133 105 116 90 111 164 105 106 124 87 130 94 114 145 101 107 140 94 119 124 131 124 139 110 103 109 138 127 100 189 90 121 119 135 148 151 140 181 119 138 89 104 121 148 115 120 123 111 125 145 130 111 185 141 104 175 164 126 113 89 108 154 111 141 162 115 115 89 137 108 112 123 122 125 126 83 100 76 144 148 121 136 96 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 73 67 65 71 53 59 67 55 58 66 58 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 693 704 975 1327 755 836 840 598 886 789 726 943 663 686 1362 709 678 569 658 1431 594 859 885 700 582 867 747 686 906 680 1021 743 747 856 1021 1056 833 599 560 935 578 673 624 1203 1003 1222 1455 1198 961 572 1241 641 867 979 991 713 740 883 567 672 1068 1113 815 1062 785 703 1337 1015 753 724 874 760 1239 651 795 969 688 613 607 745 725 667 812 1040 647 1082 636 673 663 683 1128 788 877 756 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 67 71 57 58 121 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 77 54 53 71 56 56 72 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 60 50 54 74 76 53 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 63 91 196 137 64 68 61 71 55 72 65 61 71 66 68 77 80 71 70 59 62 64 66 77 64 106 81 120 235 68 91 85 176 61 73 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 67 59 83 59 70 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 387 270 124 133 86 82 116 152 368 534 379 134 78 164 83 142 116 83 144 87 64 324 78 127 79 123 97 59 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 490 76 951 1563 162 518 179 260 588 365 101 197 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 288 83 1741 2567 2729 1795 952 118 3234 67 3510 2378 1590 2460 2555 207 67 476 3258 1129 3284 2161 452 281 1230 2555 190 96 1508 3462 89 672 568 606 2522 86 2863 312 161 138 914 647 219 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 61 69 93 54 65 62 66 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 114 132 123 90 215 127 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 978 635 401 725 553 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 59 102 122 77 86 52 78 131 60 74 88 63 135 106 76 75 58 54 71 139 61 82 91 81 89 86 89 59 103 83 80 67 108 52 79 129 109 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 51 100 63 63 79 64 63 79 56 62 52 83 62 60 63 69 68 70 57 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 84 127 70 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 73 66 160 83 65 89 86 61 112 59 55 63 90 52 68 90 119 90 79 111 62 63 86 66 86 84 123 66 64 72 59 93 67 72 66 74 78 56 76 57 62 94 87 104 87 64 67 61 72 65 74 57 67 70 65 72 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 505 170 616 643 62 69 57 167 120 274 155 95 72 142 284 63 77 134 65 181 141 144 294 127 66 117 216 207 79 124 162 148 94 108 274 400 371 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 88 189 172 61 53 60 69 245 149 169 80 228 94 118 96 146 159 130 70 187 132 56 94 107 95 197 130 181 99 111 74 62 254 191 76 59 96 78 114 80 64 101 136 139 119 63 74 106 111 75 143 73 93 64 102 85 161 108 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 1678 1335 3079 3875 2150 1902 1187 1760 2427 1967 1369 2003 833 895 3683 1835 1198 2166 1391 3512 1482 1955 2533 1648 1210 2183 1690 1757 2483 1771 2285 1366 2163 2179 1916 2320 2092 1769 1659 2762 1267 1766 1925 2754 2651 2706 3104 2906 2916 1566 2618 1210 1874 2257 2427 1121 1824 2232 1534 1435 2490 2481 1117 2481 1865 2156 3018 2362 1401 1600 1992 1625 2514 1281 1942 2210 1491 1810 1484 1836 1475 826 1649 2382 1626 2478 1574 1425 2187 1793 2099 1764 2265 1886 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 60 88 54 51 72 145 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 766 688 157 228 202 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 405 235 92 226 88 178 347 424 285 141 67 111 241 153 76 349 114 88 192 70 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 403 572 628 545 9162 937 3198 1422 1488 968 849 904 579 319 801 365 675 421 643 805 892 197 313 415 707 1675 489 1303 1011 629 1669 546 352 889 445 617 951 189 685 753 636 765 418 499 850 1123 609 1178 260 1103 560 823 668 703 410 506 321 389 669 548 2907 4543 712 1237 396 627 633 303 570 671 587 2674 962 684 1244 277 449 645 654 684 401 203 549 445 227 837 1024 369 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 1258 1091 3287 2947 234 3837 151 5865 4680 2265 3538 5520 2318 838 3141 1309 3136 1354 1955 5417 3010 406 920 1682 2081 8189 1527 7432 3860 1970 7234 3174 1326 4019 1772 2583 4107 432 2131 2793 3686 2944 1744 3365 3678 4775 1435 4550 975 3750 2709 4288 2196 3290 1437 2874 1245 1842 2302 1690 151 412 4082 2957 1379 2951 2910 909 1956 2495 3342 266 3904 2927 4064 1157 2910 3580 1973 6074 750 683 2081 1278 506 2481 3330 1729 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 208 198 229 80 148 82 259 294 101 222 108 253 69 205 145 117 188 222 152 137 53 215 107 97 120 221 90 253 261 252 195 180 64 105 174 89 269 181 89 107 150 158 205 192 95 203 63 112 85 196 188 127 72 173 276 67 134 160 218 198 141 227 158 173 166 238 201 56 80 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 64 244 78 74 576 61 931 708 670 638 105 74 89 266 681 119 62 1177 1018 703 59 862 790 95 347 74 131 140 595 792 162 709 179 822 634 552 63 451 901 629 266 69 84 71 434 536 287 453 467 721 111 58 814 230 806 92 451 123 283 80 361 555 591 505 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 75 106 1190 60 619 62 53 82 94 66 60 83 58 84 72 74 65 90 156 67 61 58 111 54 86 508 1099 62 93 80 624 66 56 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 244 333 157 212 412 174 400 508 280 286 224 263 396 357 187 241 227 63 205 230 132 78 102 306 222 66 174 234 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 132 198 56 59 192 228 232 152 198 165 150 74 135 142 63 74 69 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 89 70 127 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 136 539 164 68 350 2465 267 2785 1954 3147 2000 911 248 1190 164 592 1005 99 173 593 204 56 115 679 2450 259 2899 3487 520 3450 1127 200 615 299 178 213 417 1016 336 82 69 92 1737 483 550 3204 3209 907 109 270 1534 74 473 58 274 205 179 94 169 474 3440 94 469 657 213 1730 1298 260 144 1250 420 3098 362 384 752 738 200 66 356 136 97 81 1581 1812 523 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 276 437 342 449 397 82 212 175 108 511 273 130 485 228 239 467 418 154 64 393 123 191 57 89 363 343 509 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 546 329 58 161 173 122 492 207 65 94 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 706 478 554 657 311 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 1985 2546 588 1143 2891 185 269 83 183 134 58 81 51 1570 93 3405 3361 158 2921 81 77 68 98 104 66 71 149 196 1210 60 183 2068 1273 259 139 753 97 1861 110 53 2894 278 305 160 134 938 62 132 291 181 663 990 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 195 111 112 103 66 54 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 112 121 73 183 168 107 352 108 62 55 180 81 98 57 88 188 101 80 187 94 89 166 96 95 87 78 113 135 95 111 289 130 193 69 130 131 135 78 248 70 55 214 120 97 152 191 120 125 82 107 281 147 123 168 104 80 145 171 284 193 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 67 70 11372 5134 144 172 157 388 61 119 87 82 83 67 283 112 198 114 85 102 62 97 58 119 101 120 99 123 107 269 85 284 136 102 109 92 300 63 51 140 3373 8618 63 72 141 77 54 184 201 107 91 4243 120 70 406 112 81 68 114 99 134 202 340 146 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 2308 1328 80 67 70 74 58 60 70 56 56 78 68 54 1322 2510 54 1741 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 558 237 109 378 205 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 69 191 171 147 133 381 401 306 749 236 101 162 84 107 307 175 175 108 193 82 76 161 454 178 104 74 379 235 166 319 176 240 112 215 140 242 279 202 317 152 580 210 462 133 271 234 244 157 551 206 134 56 397 91 113 120 105 288 201 122 386 404 232 286 198 225 799 262 169 219 252 133 93 225 152 77 336 329 583 367 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 54 61 170 88 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 119 120 214 142 86 121 301 286 177 115 144 86 122 97 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 1695 970 116 124 84 168 56 67 84 52 102 73 62 75 65 82 64 92 57 79 104 65 130 75 91 84 54 162 102 1238 2012 96 78 117 117 70 924 83 198 97 81 120 95 155 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 119 115 394 107 966 137 117 536 102 85 93 186 96 98 61 83 189 69 146 127 91 141 86 86 212 103 195 66 108 128 57 146 126 136 216 126 65 167 61 109 80 74 117 204 105 197 76 87 160 128 67 123 142 434 700 98 110 150 71 69 56 80 132 65 605 206 140 178 68 96 71 90 116 144 64 179 113 80 83 117 112 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 1462 1324 2656 3163 3340 2021 1629 2821 2721 1898 1562 2859 1199 1113 3371 1723 1324 2050 1344 3071 1568 1934 2335 1512 1331 2107 1467 1594 2930 1761 2817 1777 2006 2444 1924 2295 1996 1861 1602 2490 1612 1583 1899 2606 2715 2670 2780 3506 2710 1373 2500 1180 1751 2045 2463 1552 1811 2616 1673 1337 2332 2463 1513 2334 1810 3051 4818 2003 1642 1646 2037 1520 2854 1790 2202 2211 2249 1718 1450 2116 1654 1090 1651 2207 1811 2233 1409 1712 1952 1792 2497 2076 3100 1908 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 629 261 1375 977 141 268 242 823 339 245 2526 1301 428 1958 446 845 197 1969 2004 1542 181 635 1477 1200 720 464 470 208 846 610 1858 718 1783 198 1809 2098 1441 1700 575 1499 973 2280 198 2255 842 661 802 808 496 1887 640 161 824 1988 635 273 668 1585 100 1813 225 938 1878 2596 81 130 837 319 72 2286 1616 813 248 1728 2010 486 2048 318 105 1346 974 213 182 119 202 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 387 1323 720 783 425 970 478 828 956 1118 728 905 623 623 318 685 1218 1213 1163 854 1254 278 522 351 726 268 789 736 578 747 1156 71 503 1442 408 657 1251 644 607 844 1446 63 937 802 1006 514 724 1280 1231 505 993 758 55 1391 249 1244 456 511 170 285 1007 907 399 1257 1378 838 799 713 221 1274 380 873 1363 1322 558 1217 1164 205 1569 452 360 1386 1124 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 700 738 656 711 677 747 798 134 810 292 748 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 727 334 116 506 268 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 70 108 81 1543 511 119 112 144 97 132 62 86 108 84 92 279 69 181 216 90 115 126 57 107 131 96 110 57 176 78 104 69 70 188 944 117 106 106 113 71 74 432 207 75 69 55 94 86 56 70 160 215 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 362 257 1151 397 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 162 87 55 193 454 2432 1641 908 1257 529 65 65 62 72 312 2375 150 82 402 60 71 53 114 400 406 143 56 1485 830 79 681 2060 97 65 182 1650 61 62 100 225 99 476 208 90 1861 60 94 80 1089 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 117 377 314 320 1895 1240 818 974 427 63 67 72 260 1860 118 67 304 278 371 123 1269 609 68 575 1625 87 113 1303 57 69 254 437 62 346 197 76 206 1603 62 86 865 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 388 335 283 397 172 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 240 214 109 244 139 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 80 454 268 279 1342 969 323 853 340 170 1362 91 206 71 237 169 136 757 464 336 67 1198 81 126 774 70 101 364 419 74 99 296 77 110 187 833 77 71 89 64 645 749 85 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 174 173 111 90 92 176 117 67 127 76 104 171 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 61 108 59 106 182 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 1783 1889 3821 4268 3877 2804 1869 3256 3892 3219 2460 4169 1317 1294 5344 2430 1558 3082 1719 4328 2307 2836 3302 2078 1737 2987 2117 2322 4027 2299 3721 2431 2686 3493 2846 3160 2753 2736 2115 3599 2180 2230 2848 4152 4067 3469 4122 5097 4403 1917 4011 1483 2764 3000 3685 1799 2744 4009 2219 2160 2874 3689 1834 3183 2431 3494 5018 3164 2173 2273 2894 2322 4274 2459 3380 3195 2381 2522 1872 3329 2249 1220 2287 3150 2554 3324 1949 2394 2661 2422 3400 3226 4513 2810 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 2194 83 75 53 103 76 83 64 94 526 976 813 62 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 400 459 69 105 101 388 245 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 55 204 63 62 57 72 56 206 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 96 85 341 134 168 121 136 234 188 115 77 143 142 59 123 83 77 125 104 251 169 120 108 176 172 75 107 175 150 109 118 105 154 142 179 181 140 151 162 70 66 121 208 89 124 121 97 131 237 120 215 65 132 224 89 88 107 66 169 195 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 181 129 197 280 123 73 233 105 104 88 138 186 62 68 156 69 171 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 101 69 85 121 83 447 516 328 319 58 118 57 129 215 85 52 712 225 139 465 344 115 113 51 59 199 107 367 93 56 368 389 205 321 254 103 182 82 122 156 147 131 171 230 74 426 126 119 189 79 124 236 366 185 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 83 125 129 427 111 355 74 68 71 110 70 71 81 62 118 64 66 252 555 101 94 67 252 63 107 73 95 135 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 85 79 65 54 55 64 81 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 111 74 99 63 77 61 56 72 124 125 98 64 51 71 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 137 3182 746 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 5521 7978 11406 12023 973 434 913 605 816 656 646 455 243 329 116 278 9047 582 375 321 109 3749 325 224 1051 139 622 373 169 570 545 105 359 10615 305 508 125 214 304 589 652 103 391 680 351 186 781 594 399 377 441 456 72 383 234 11670 156 340 341 1173 277 385 52 350 486 345 390 533 446 980 389 318 742 12216 352 355 364 349 5695 130 8738 263 456 503 678 11822 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 93 246 114 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 91 199 68 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 80 116 192 282 454 364 335 168 77 132 79 396 305 217 91 63 666 290 169 74 299 391 284 246 75 84 113 185 421 318 316 161 497 400 129 307 162 249 262 60 109 254 151 282 350 174 166 176 344 265 456 305 276 114 302 60 233 337 110 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 1763 1295 3354 5361 2725 4692 19381 16323 5521 2329 1570 1911 419 1376 2639 17162 13214 9137 1447 2367 1015 23023 491 5130 2823 822 4524 16068 12227 2307 10544 670 987 1425 7623 18102 12950 5074 2253 721 21075 15783 2447 12368 7167 4471 12085 1116 3332 808 3405 10706 2342 10091 15321 2575 4140 4948 15445 9716 17939 2193 12321 13158 5107 13011 1571 3623 376 3367 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 87 3114 1975 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 86 1056 674 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 1275 1202 3484 3804 2739 1889 1646 2154 2948 2322 1725 3545 800 817 3832 1808 929 2228 1206 3442 1946 2429 2912 1691 1058 3029 1542 1694 3758 1969 3256 1619 2187 2716 2307 2248 2403 2260 1843 2938 1538 1611 2185 3203 4147 2700 3628 3781 3388 1657 2813 944 1928 2206 3286 1231 2348 2826 1621 1768 2765 3175 1254 2518 2001 2082 3732 2566 1553 1359 2543 1850 2922 1568 2797 2598 1601 2199 1679 2421 1586 763 1970 2783 1984 2690 1622 1557 2210 2086 2423 2196 3853 2077 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 80 60 80 105 84 76 85 59 50 75 79 69 55 64 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 73 1701 465 62 57 59 58 56 109 98 128 73 61 74 96 71 64 58 64 54 57 91 50 1978 63 62 91 69 61 71 77 166 78 59 92 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 99 89 57 78 92 71 96 65 126 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 2316 3079 2559 2250 3248 2421 731 2163 330 1241 1841 1283 830 328 1038 3229 424 2700 2411 719 2961 1721 1340 1225 753 1033 1665 1498 2025 1182 3132 2303 691 2919 2024 1184 1409 1024 3247 1204 246 732 631 1014 1944 1005 1488 2597 1812 1452 1570 1053 2548 1311 1478 475 1276 345 2979 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 293 491 284 255 1084 394 83 304 114 159 101 155 629 545 317 63 468 173 112 114 158 217 148 202 105 1029 388 59 374 246 97 157 98 895 132 85 227 82 146 487 153 130 137 96 260 99 121 64 120 605 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 96 173 154 98 1209 470 451 104 218 235 227 122 177 68 62 209 277 67 126 1036 498 68 145 108 56 76 853 59 111 80 515 55 83 108 65 66 65 764 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 265 179 104 260 120 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 1085 2134 3223 2678 382 3402 237 3730 4021 3910 3980 3168 1752 339 2467 605 2332 3061 3483 2275 1246 2229 1581 1033 1338 3323 684 3040 3362 1372 3222 2828 969 1558 3096 1262 2555 2329 1214 2101 3363 2601 1340 1430 3516 2888 1198 3614 583 3930 3099 2099 3053 3901 744 3416 1021 3515 1021 1674 249 546 1839 3034 752 1906 3098 3341 2779 3469 3191 184 2103 1200 3675 2533 3161 1924 2587 1822 917 3086 2298 1354 3943 3236 3580 3192 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 3354 2935 2548 2830 2108 1575 2547 2592 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 78 347 156 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 174 132 125 296 88 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 474 300 1535 1340 1274 455 853 729 1177 687 747 1629 464 397 1356 704 361 960 452 1385 756 839 1237 431 394 1359 552 500 1646 802 1504 672 792 1322 729 1066 818 906 616 1463 760 526 1052 1311 1691 1238 1222 1442 1489 712 869 361 581 799 1452 590 760 1024 794 754 1028 1153 573 837 636 750 1549 954 519 625 784 648 1480 633 1146 1076 635 955 589 936 642 404 777 982 625 1060 408 857 854 846 1002 715 1537 879 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 298 191 144 592 189 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 170 67 1143 449 940 78 689 188 707 176 230 1073 364 236 622 342 113 528 207 447 533 375 700 106 90 943 338 140 1081 414 1026 408 311 743 167 387 347 493 305 949 469 148 713 431 1062 556 422 447 824 498 282 218 171 282 948 240 231 570 482 469 384 280 206 221 186 147 782 345 94 184 249 222 645 346 842 674 342 563 352 349 301 289 506 370 273 725 93 401 350 371 298 262 1001 531 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 148 1353 218 1248 789 528 163 1217 267 163 273 186 60 495 116 138 533 147 506 57 639 279 1099 180 1327 358 140 491 98 206 165 249 146 791 315 617 209 602 297 198 162 484 382 141 141 65 126 686 131 362 266 311 176 114 123 139 90 62 581 141 98 107 123 338 303 661 622 211 437 260 154 127 229 290 192 132 810 267 196 132 132 133 646 457 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 2351 4064 3064 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 62 93 89 59 88 56 77 78 87 76 68 67 60 74 75 79 76 80 53 72 61 57 59 51 68 78 62 68 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 388 556 573 870 196 670 852 722 571 551 822 66 737 257 496 531 71 296 511 316 764 108 71 127 729 786 87 137 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 69 112 73 63 84 65 58 88 123 92 58 59 97 132 80 61 86 85 104 55 111 83 121 103 75 86 95 75 64 65 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 1363 1242 1889 2436 1436 1609 1514 1111 1804 1412 1233 1943 1227 1241 2721 1423 1232 1418 1270 2577 1001 1542 1757 1268 1074 1600 1491 1270 1645 1316 1815 1374 1507 1612 1796 1899 1605 1153 1110 1824 1033 1115 1179 1980 1852 2205 2577 2104 1762 1135 2298 1191 1547 1894 1857 1313 1270 1772 1151 1154 1791 2022 1468 1885 1404 1459 2474 1871 1422 1340 1637 1363 2128 1167 1484 1932 1307 1126 1188 1330 1335 1241 1426 1843 1182 1961 1223 1302 1290 1490 2125 1579 1753 1391 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 70 134 202 92 301 74 57 402 126 117 71 167 53 94 316 231 111 140 143 57 171 59 207 426 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 70 80 222 57 126 68 70 59 69 50 56 76 72 63 73 61 84 77 71 75 64 55 92 65 92 72 89 55 96 60 75 99 56 68 114 68 137 251 76 63 78 206 67 58 65 86 61 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 287 569 822 93 295 95 128 328 178 71 107 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 152 953 1275 1478 1011 604 67 1687 2156 1236 947 1464 1325 96 269 1609 697 1614 1254 260 152 589 1393 53 791 1824 60 384 291 328 1425 1073 176 105 73 579 286 194 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 63 51 79 54 59 75 55 73 53 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 77 89 131 74 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 585 398 733 588 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 72 256 161 147 275 100 100 90 85 74 95 119 57 185 151 78 131 74 100 61 105 117 121 89 170 259 108 141 93 126 164 58 105 154 133 119 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 71 110 90 71 86 69 69 52 68 82 62 95 145 196 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 336 58 22665 150 2941 3952 3900 24867 149 358 171 339 328 831 457 177 937 365 78 206 1193 7413 1051 3465 4242 1452 4711 157 83 192 735 442 210 1322 659 708 114 95 6506 316 742 5240 89 1311 405 139 499 2008 634 147 165 1024 508 110 463 10885 643 509 807 11580 1163 60 550 224 5411 342 106 412 1054 145 424 751 127 840 129 8598 14434 101 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 676 466 349 674 448 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 612 411 67 174 132 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 3611 1193 4137 4291 355 359 1165 882 150 261 104 85 172 1942 1003 604 483 1064 137 76 1738 95 440 268 119 478 973 89 369 1378 321 168 85 107 290 797 75 818 68 132 112 2036 843 123 356 228 819 85 1483 121 218 63 51 374 239 295 1248 218 379 799 349 1046 998 689 441 126 660 1818 2882 118 68 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 69 154 100 81 79 71 65 89 80 97 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 411 109 747 645 159 239 80 282 228 79 235 1000 558 128 733 355 976 87 99 396 408 349 461 634 156 478 293 130 746 465 178 288 391 123 356 838 641 736 397 113 385 388 207 928 696 138 214 245 404 403 340 266 221 141 408 72 596 597 79 138 445 211 270 411 210 60 307 293 81 559 297 216 74 92 395 233 384 287 618 517 178 134 61 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 176 145 141 188 109 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 2131 1793 4174 4871 2731 2473 1527 2267 3207 2594 1788 2742 1084 1077 4714 2413 1681 2889 1896 4614 2084 2486 3266 2194 1537 2823 2204 2320 3349 2427 2986 1867 2902 2869 2567 3016 2800 2409 2091 3672 1706 2358 2630 3613 3560 3460 3971 3758 3880 2177 3291 1600 2510 2965 3273 1420 2431 2839 2071 1980 3107 3259 1380 3268 2474 2835 3796 3261 1831 1979 2810 1979 3246 1715 2602 2940 1893 2482 1877 2440 1824 1075 2148 3079 2184 3212 2027 1861 2843 2463 2753 2314 3076 2568 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 334 474 454 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 119 331 117 89 174 76 89 233 153 127 65 308 144 182 76 136 90 207 58 121 93 123 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 124 178 217 155 1537 248 842 415 442 293 197 276 160 103 253 105 202 103 140 232 277 103 159 203 467 149 374 273 198 500 156 114 266 144 190 260 195 230 192 198 132 135 230 277 169 352 329 142 238 254 185 129 132 83 99 213 177 437 956 233 361 123 162 169 175 195 193 385 295 205 359 119 154 178 178 195 91 78 161 136 79 240 274 113 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 206 197 538 497 614 869 716 376 581 898 383 163 530 224 507 222 335 904 479 118 145 255 332 1306 267 1142 604 316 1085 509 224 647 313 386 660 82 361 482 582 485 301 577 584 780 239 709 183 621 443 705 372 533 269 465 175 305 381 293 631 479 245 470 491 167 296 393 541 615 468 647 212 484 544 336 961 138 116 327 219 60 356 552 273 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 265 125 105 239 118 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 71 188 101 122 170 151 92 131 69 74 58 91 168 90 69 71 157 62 74 104 191 136 83 70 123 74 82 79 70 96 82 134 64 65 76 84 74 76 88 90 76 116 106 124 166 155 65 105 110 104 68 75 100 225 71 75 104 96 78 136 158 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 81 66 117 69 53 73 64 59 109 56 64 89 52 68 109 65 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 194 218 110 522 94 220 358 79 247 138 240 111 280 135 132 319 265 154 235 269 427 130 362 162 342 96 293 136 61 142 431 266 71 139 50 183 98 134 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 1656 1752 2135 3319 417 1174 235 1748 1368 1202 2404 1799 501 1360 249 485 1517 867 742 555 52 1048 473 570 1766 289 1783 1263 324 1765 1006 133 540 1188 565 887 89 831 552 1890 902 343 3763 1343 483 1286 106 1486 706 634 1347 3165 681 248 1874 306 827 193 351 622 802 736 841 208 1804 1855 1795 231 496 491 1080 1994 708 659 719 751 932 220 1927 511 159 2548 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 87 307 89 128 312 157 123 114 302 201 150 132 127 85 368 127 177 284 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 138 149 86 122 209 105 204 280 133 141 166 168 213 177 104 117 148 115 160 162 104 74 120 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 84 61 69 126 54 87 87 84 57 104 53 53 85 67 71 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 76 80 270 70 166 2688 155 3658 949 740 3696 1202 230 419 171 821 143 132 210 75 190 159 4203 221 3885 2490 377 3766 201 238 76 228 653 181 206 374 607 350 88 3253 347 310 2815 1255 662 269 239 2082 177 213 83 100 317 165 1213 90 262 1756 144 234 197 184 2526 397 1147 239 272 256 1452 118 293 284 388 353 295 121 1167 2147 206 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 89 86 180 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 67 428 432 326 498 679 694 596 119 168 109 77 295 444 66 482 547 136 614 190 73 117 59 60 343 428 89 777 599 117 513 67 491 154 650 74 69 106 94 566 87 81 89 99 575 216 177 72 552 68 122 110 91 623 789 79 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 143 223 90 221 138 255 258 215 104 158 102 90 122 218 100 64 109 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 70 68 270 3423 300 4655 3447 5392 341 280 4008 941 1947 228 57 118 1867 907 5130 2755 1164 5193 428 157 229 2213 2413 493 478 4827 3916 1448 68 411 168 211 3617 398 1229 357 62 386 2016 677 521 3756 98 399 253 58 90 400 106 253 3394 5350 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 57 187 106 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 556 394 155 442 288 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 113 84 83 105 97 158 73 105 75 79 112 428 79 107 130 54 60 175 144 129 393 74 80 238 287 81 243 371 90 125 162 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 547 353 473 606 281 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 956 1363 1308 102 79989 113949 22475 46452 102521 7783 2793 181 10841 3942 7636 5498 1935 2396 973 2479 2857 57267 3560 122167 122386 6246 102237 3222 86 2393 2848 4448 4466 3844 3315 6520 6305 147 110 276 48350 2132 8499 80060 136 51937 10959 923 4749 35224 1304 1117 363 888 1929 1845 4579 74423 715 4431 1550 2351 109130 10877 13371 6568 5917 41179 2331 1080 5517 10252 2215 86 7286 393 1226 29900 42598 3509 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 192 207 170 199 90 97 175 160 178 189 189 55 68 201 190 140 105 126 192 141 156 61 129 52 134 69 119 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 117 80 137 191 145 197 130 108 109 224 82 127 162 107 75 131 117 129 273 93 180 234 129 61 170 145 126 68 56 101 144 210 99 74 151 195 74 165 172 132 149 249 99 103 63 109 138 140 108 59 99 60 122 122 90 186 113 101 392 127 144 146 88 96 87 78 130 76 82 103 72 214 130 90 155 126 199 88 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 152 107 129 171 67 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 1449 77 63 57 81 79 68 874 2353 1119 105 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 68 61 74 68 64 67 59 67 52 72 58 57 69 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 628 362 363 649 445 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 62 60 59 70 62 50 59 60 56 83 51 52 63 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 621 280 779 436 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 69 446 363 125 107 95 201 81 89 53 55 163 68 123 88 97 71 92 73 82 174 66 143 96 89 74 159 119 240 418 87 52 126 121 60 84 238 60 83 213 65 69 56 63 75 85 165 98 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 68 127 102 83 59 61 129 106 50 68 102 56 58 69 65 89 60 85 77 83 86 109 60 67 89 124 61 112 51 78 85 62 127 56 114 72 86 75 78 67 65 120 101 180 75 66 83 67 118 61 83 73 151 97 62 219 101 129 51 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 71 130 82 63 68 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 442 226 297 395 58 193 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 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 335 196 499 255 56 596 71 232 95 145 65 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 95 86 7052 698 4398 188 69 915 514 165 76 76 55 55 123 528 113 136 67 64 89 55 4241 6736 667 74 118 243 4042 61 75 75 97 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 1958 1973 3882 4455 5321 3611 2763 4234 4535 2717 2367 4916 2086 1920 4742 2259 1757 2840 1829 4330 2339 2767 3266 2078 1905 2965 2027 2109 4774 2448 5360 3228 2915 3876 2598 3115 2847 2905 2242 3617 2546 2181 2604 3937 3940 3748 4028 5834 3982 1935 3796 1469 2608 3165 3601 2651 2705 4270 2275 1799 3154 3898 2637 3222 2465 4619 7277 2718 2773 2247 2864 2021 4509 2781 3386 3410 3278 2400 1952 3147 2525 1983 2284 3237 2685 3117 1918 2730 2608 2604 3714 3310 5209 2858 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 8249 3906 16227 12923 2124 3548 1468 2990 9974 4221 3231 29107 15413 5876 22023 6232 11127 2812 21108 22660 17997 2552 8319 17548 15196 8267 6077 5628 2629 10101 7011 20351 9740 20406 3223 21277 23849 828 17125 20099 7405 18025 12787 26380 3030 25402 10639 7844 9964 10171 6176 21702 7460 2459 10417 21516 7991 3702 8586 18341 738 2984 21385 2916 11543 21629 23632 1678 1908 9869 4292 1521 24819 17944 9499 3394 19190 23521 6052 23037 4391 1515 16060 12020 2983 2530 1954 2926 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 1734 6123 2995 3476 1411 3910 1556 3609 3929 4008 3526 4212 2710 94 2750 1381 2797 5349 5687 5258 3946 5330 1248 2185 1576 3555 1229 3665 3535 2599 3535 4899 229 2256 5628 1839 2932 5228 2682 2496 3313 5167 299 4206 3785 4209 2157 3769 198 5244 3760 2139 4472 3663 202 6252 1065 6147 1994 2212 411 1123 4393 4075 172 1741 5463 5948 4143 3908 3380 740 5472 1808 4311 5431 6501 2346 5318 5054 780 6626 2084 1749 5991 3895 3368 4130 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 3798 3519 5128 3434 4405 2632 3702 5315 2276 3858 3298 5748 4559 2097 2581 6430 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 791 261 947 573 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 113 96 177 157 1309 55 650 221 219 236 204 219 79 100 102 59 210 172 182 117 80 66 74 507 140 82 328 330 95 80 60 159 65 53 71 185 290 94 191 237 179 73 227 73 292 98 84 178 213 91 135 145 93 379 1017 253 62 90 208 198 177 173 150 562 215 91 163 94 94 151 83 359 119 82 156 298 422 122 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 92 210 145 326 67 576 459 2349 1637 906 1379 116 595 73 99 111 79 374 2415 179 70 79 398 92 58 94 91 200 429 514 153 1464 945 87 693 58 2070 118 91 206 1640 73 72 59 145 270 567 64 111 54 495 209 91 290 65 1859 59 68 94 152 112 1132 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 145 465 361 497 2397 1588 1066 1212 503 80 67 92 330 2333 180 87 365 77 80 339 442 141 64 1589 759 60 733 2048 86 141 1588 76 80 74 288 518 66 54 497 235 102 221 2040 60 88 74 1117 1309 57 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 1541 2550 1118 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 709 609 529 845 429 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 81 87 184 128 855 490 495 2605 1960 570 1556 75 655 82 87 60 86 324 2699 437 149 92 69 99 65 440 343 221 1281 871 62 693 112 2337 107 251 1584 100 97 203 715 872 127 114 150 599 144 208 353 52 1580 70 142 140 121 93 113 1294 1393 87 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 75 123 178 56 1026 971 69 644 428 185 207 157 176 86 452 565 163 1064 806 339 61 129 100 960 68 86 100 460 174 162 78 67 71 60 726 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 84 108 152 70 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 54 88 64 85 222 81 51 150 63 79 65 84 284 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 3538 3721 7796 8499 7775 5438 3928 6312 7904 6076 4847 8587 2735 2480 10225 4828 3115 6148 3425 8632 4672 5729 6683 4153 3468 6186 4218 4883 8427 4631 7545 4762 5264 7139 5786 6117 5562 5413 4397 7467 4294 4408 5925 8195 8083 7009 8167 9891 8778 3868 7876 2834 5714 6088 7339 3493 5582 8209 4636 4237 5763 7340 3587 6194 4938 6912 9832 6121 4284 4554 5457 4550 8466 5163 6813 6356 4763 5156 3811 6525 4348 2508 4747 6091 5185 6448 3899 4652 5244 5141 6862 6438 9760 5616 10548 1909.2200000000 141 10548 5 5 1908.9500000000 1909.5800000000 0.6300000000 315 3384 0.4444444444 28 36 1909.2200000000 190.7902723989 5 100 230.4000000000 False False 307 410 120 160 155 10549 1917.3200000000 141 10549 11 9 1916.5800000000 1917.9600000000 1.3800000000 316 10464 1.0000000000 1 1 1917.3200000000 129.6666666666 9 100 129.6666666666 False False 287 195 105 127 61 96 161 73 62 10550 1920.8000000000 141 10550 7 7 1920.2800000000 1921.3100000000 1.0300000000 316 2677 0.3111111111 37 45 1920.8000000000 123.0734399777 7 50 113.0000000000 False False 59 229 69 63 78 73 220 10551 1932.5600000000 141 10551 34 32 1931.9000000000 1933.7700000000 1.8700000000 323 2988 2.0000000000 1 1 1932.5600000000 79.2187500000 32 83 79.2187500000 False False 145 62 100 58 55 103 88 56 56 119 135 94 66 88 66 75 71 65 54 62 70 69 95 77 77 85 92 53 64 89 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 486 277 489 120 90 809 349 139 536 333 119 293 122 271 279 334 82 119 302 168 493 65 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 221 582 409 334 256 555 267 2133 2294 1689 1191 422 610 279 178 303 694 1056 146 122 322 182 178 149 3261 133 1329 855 329 2225 1751 101 220 504 207 468 285 303 272 1209 459 75 109 1438 431 318 1807 1854 632 114 1387 1352 535 938 131 510 275 154 616 227 578 705 638 1215 1083 71 152 218 2029 727 383 104 958 160 403 237 184 708 1156 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 97 237 104 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 324 231 174 76 367 222 78 115 433 86 89 199 59 73 87 237 283 103 331 66 149 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 80 214 139 216 196 83 71 78 226 137 67 129 73 120 69 135 98 64 90 65 301 218 129 80 73 66 158 105 88 60 149 236 67 117 173 94 79 65 100 97 76 85 104 117 113 246 165 57 127 91 69 159 58 113 100 131 97 71 130 101 98 128 92 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 73 156 122 142 98 61 86 111 112 193 86 74 74 165 60 86 74 103 160 91 96 58 76 222 97 131 57 82 123 77 84 96 89 159 106 60 110 75 213 85 80 96 148 101 109 141 65 104 106 101 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 88 83 63 90 84 160 74 73 81 60 80 71 92 78 64 103 64 84 82 86 90 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 786 512 1180 482 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 74 55 95 62 64 105 57 55 62 56 157 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 244 275 228 353 170 254 99 319 242 213 198 204 124 171 92 97 170 632 391 271 113 118 248 520 71 394 186 89 414 623 81 86 103 368 94 94 318 809 193 235 160 159 236 61 216 121 67 282 200 363 65 269 111 213 123 199 247 80 121 453 94 259 291 296 100 206 131 116 196 418 99 178 440 93 266 274 164 119 203 337 258 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 65 58 70 64 72 72 60 66 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 29608 42510 61511 62765 5524 2215 5153 3108 4045 3314 3557 2456 1758 180 1706 579 1509 48690 3026 2141 1437 636 20025 1909 1166 6036 654 3824 2150 1043 3195 2746 471 1923 55414 1813 2639 630 1125 1540 3028 3356 554 2051 3462 1873 1012 4168 246 3598 2122 2162 2417 2671 391 1994 1145 60944 869 1806 1948 6513 1864 1900 328 1928 2354 1813 1802 2782 2055 5314 2243 1504 4195 65276 2117 2055 1981 1873 29816 712 46176 1511 2417 2134 3487 61475 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 1198 93 70 66 89 60 107 84 65 55 58 65 81 141 2251 133 842 66 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 121 88 74 153 226 201 187 76 211 154 113 58 360 146 61 142 187 143 110 75 95 224 150 156 79 236 197 64 172 68 138 84 135 129 82 126 176 81 62 80 62 162 129 222 155 144 65 146 113 199 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 894 657 1724 2720 1389 2373 9938 8220 2919 1191 837 1029 207 652 1389 8804 6789 4517 774 1249 510 11228 260 2670 1477 429 2351 8224 6059 1235 5349 356 497 779 3861 9440 6459 2584 1144 392 10096 7894 1275 6211 3622 2272 6241 564 1694 429 1767 5232 1209 4788 7828 1308 2163 2567 8091 4957 8924 1131 6284 6619 2666 6689 809 1841 196 1735 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 3307 3121 9372 9865 7383 4725 4372 5846 7700 6146 4560 9461 2126 2109 9999 4617 2386 5891 3187 9098 5097 6486 7503 4414 2794 7942 4102 4640 9935 5099 8396 4329 5630 7002 5909 5708 6110 6189 4763 7874 4002 4151 5884 8365 11014 7061 9321 9742 9031 4193 7330 2434 5038 5614 8939 3130 6140 7236 4191 4403 7081 8121 3243 6726 5105 5425 9797 6543 4077 3613 6318 4820 7677 4262 7530 6706 4102 5773 4427 6221 4204 2008 4969 7200 5143 7152 4296 4087 5915 5384 6223 5682 10291 5447 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 137 107 244 298 131 167 269 198 231 138 119 174 198 521 403 264 80 95 83 440 67 170 139 232 684 156 137 168 117 88 85 243 477 60 353 229 129 93 346 243 136 150 232 173 487 76 178 70 105 291 136 171 561 139 283 193 404 156 291 123 470 201 101 426 116 213 183 280 200 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 92 73 75 371 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 60 4793 58 5880 5408 4385 6335 4680 1498 4191 708 2618 3739 2607 1706 663 2238 5898 894 6129 5007 1517 6429 3552 2663 2318 1528 2121 3395 3030 4128 2317 6766 4666 1437 5864 4199 2389 2980 2176 5950 2555 533 1510 1370 73 2053 4283 2212 3082 5160 3636 2908 3221 2231 5203 2702 2986 1113 2562 832 5904 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 602 1119 622 506 2455 879 188 653 71 261 376 247 151 74 368 1382 105 1243 655 149 1070 347 249 249 148 333 517 321 473 227 2273 836 133 777 524 267 300 211 1963 261 144 138 205 502 216 313 1121 387 297 305 226 592 257 310 124 256 67 1399 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 62 62 66 106 77 71 707 265 261 124 154 128 72 93 114 176 68 609 306 78 60 511 66 311 64 468 688 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 140 117 105 160 107 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 199 142 136 233 72 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 68 100 61 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 63 123 121 83 104 110 98 325 165 124 64 122 91 102 193 156 124 79 98 207 187 73 154 165 103 88 63 65 149 80 84 167 169 174 145 180 210 173 140 62 68 155 86 117 215 73 128 71 59 126 80 57 95 61 164 94 217 258 125 207 54 148 71 115 89 140 106 103 65 89 169 272 94 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 545 444 165 371 343 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 67 108 153 100 79 90 62 58 74 74 85 63 109 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 97 65 181 130 76 68 61 77 72 79 110 121 123 62 80 63 79 64 54 64 113 73 64 71 108 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 93 61 77 78 88 83 64 86 71 70 66 96 72 84 91 64 69 96 90 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 4916 9484 13791 12213 1648 15131 1171 15338 17691 16967 16665 14055 7667 1524 11051 2716 10379 13392 14917 10248 5692 9806 7380 4389 5964 13246 3220 13520 16895 5990 14389 13666 4150 7017 14383 5664 11469 10298 5375 9357 14584 10666 5895 6624 16554 13214 5268 17220 2557 16455 13894 9574 13566 16707 3540 16034 4575 16652 4553 7290 1146 2320 8361 13723 3329 8202 12709 14984 12754 16044 15160 814 9885 5337 16649 11721 13007 9048 11484 9097 4137 13857 10113 6007 16485 14526 16111 13914 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 13902 10700 11217 12859 11108 6083 9754 10179 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 66 110 78 90 53 86 58 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 66 184 91 195 61 122 107 167 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 59 114 94 127 74 101 157 111 84 101 93 91 76 130 144 75 65 70 76 172 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 392 274 222 879 352 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 800 498 82 94 56 65 145 86 65 81 55 70 72 522 1349 420 118 56 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 146 74 177 79 64 130 101 74 71 52 73 145 84 174 98 68 68 147 83 106 66 139 55 74 60 105 152 106 62 78 75 168 77 91 124 99 81 143 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 1409 870 4973 4255 4331 1455 2983 2388 3860 2162 2405 5205 1488 1282 4522 2199 1129 3045 1467 4309 2555 2781 3958 1333 1149 4465 1709 1604 5310 2644 4923 2307 2440 4093 2296 3210 2555 3127 2008 4779 2521 1772 3313 4020 5752 3717 3768 4448 4799 2319 2851 1249 2012 2560 4572 1844 2320 3480 2525 2404 3172 3517 1694 2586 1999 2251 5007 2975 1660 1936 2432 2160 4601 1991 3887 3414 2012 2943 1839 2931 2019 1216 2644 3087 2072 3438 1260 2523 2816 2698 3193 2348 5223 2836 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 148 105 61 74 190 106 87 69 65 92 71 220 61 80 72 68 111 93 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 555 491 2185 695 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 80 364 131 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 91 104 355 155 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 634 225 3780 1495 2953 290 2227 509 2321 538 972 3708 1027 826 1927 1049 401 1820 621 1490 1771 1180 2289 326 324 3009 1088 425 3602 1261 3429 1298 907 2344 531 1294 1094 1653 1027 3177 1520 566 2207 1334 3521 1840 1357 1458 2803 1505 790 705 498 910 3168 777 761 1936 1561 1458 1211 1006 644 773 600 484 2441 1016 377 604 722 678 1974 1171 2751 2157 1031 1963 1109 1163 943 817 1629 1154 872 2479 333 1361 1204 1207 978 824 3352 1780 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 102 80 526 128 80 328 89 99 123 54 131 181 181 94 257 248 101 178 930 76 89 125 310 100 65 130 106 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 377 121 4427 708 4019 110 2656 210 1587 236 558 4044 893 586 877 593 216 1542 323 629 1568 510 1619 131 145 2127 810 166 3553 696 4460 1169 461 1561 250 594 539 762 511 2494 970 244 1992 636 1988 907 652 523 1589 1196 387 495 237 431 2373 454 294 1210 883 1034 519 403 353 375 242 191 1836 504 170 314 353 335 1071 940 2187 2004 723 1383 804 524 487 687 1000 609 394 2555 127 926 621 445 467 385 2029 1430 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 87 74 67 60 86 111 93 72 63 108 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 51 151 90 61 62 54 93 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 2518 2273 3778 4169 3069 2577 3235 1903 2977 2508 1782 2840 2481 2890 4933 2368 2400 2888 2528 4351 2176 2353 2631 2170 2857 2734 2739 2053 3427 2090 3523 2229 3421 2610 3022 3322 3531 2095 1876 3442 1978 1801 2337 3962 2897 3992 4350 4174 3044 2551 3617 2588 3044 3494 3354 3108 2790 2636 2240 2116 3634 3836 2895 3053 2230 2426 4492 3378 2554 2654 3020 2549 4637 2514 2813 3000 2525 2419 2390 2248 2056 2587 2295 3106 1706 3857 2332 2334 2871 2051 3377 2596 3243 2852 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 66 70 59 99 75 208 118 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 77 54 52 78 82 60 62 69 53 65 63 64 59 63 55 72 82 115 62 64 63 52 62 56 58 75 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 121 59 77 135 76 123 52 115 182 71 68 82 161 87 205 78 86 162 54 215 400 66 125 78 74 253 57 115 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 160 142 179 200 157 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 50190 98753 71020 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 76 108 61 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 56 63 75 68 67 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 53 311 66 58 51 75 226 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 68 180 107 69 61 62 85 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 439 333 192 714 1186 1537 184 197 281 347 337 876 659 477 316 224 435 248 356 261 353 1554 1209 468 1506 550 640 179 222 115 292 246 950 450 929 292 452 248 691 218 580 120 380 614 360 232 304 541 333 323 1207 739 96 465 1251 658 632 330 115 172 439 299 124 316 324 286 796 283 152 884 771 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 62 1296 1273 178 82 148 97 73 107 112 54 68 102 56 216 54 227 57 74 494 915 174 91 74 739 75 143 117 181 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 135 205 192 92 118 94 89 84 87 89 213 112 130 152 91 181 67 67 166 119 85 155 126 106 102 132 102 68 131 80 132 154 84 132 179 61 103 110 154 57 174 168 110 191 97 72 115 82 91 196 74 79 85 109 62 137 87 156 140 86 99 106 104 142 97 70 88 58 90 108 68 146 121 90 70 130 96 134 133 137 111 76 72 61 93 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 59 1469 2026 2052 3134 646 60 65 58 2446 56 61 3111 2425 1910 1801 3141 56 69 56 146 2826 759 1757 1813 193 102 907 1880 1170 2717 60 248 193 351 97 2678 2863 121 232 425 179 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 54 61 60 55 69 60 64 66 56 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 219 254 334 371 415 318 269 261 316 314 288 367 237 198 388 269 243 300 237 352 199 355 282 217 205 318 213 257 344 280 351 233 299 349 310 311 281 213 194 349 210 231 230 334 397 272 357 404 285 200 336 251 281 259 299 258 306 307 221 208 330 261 219 256 281 230 432 292 240 244 274 560 360 236 267 322 249 219 198 310 221 238 288 270 235 323 205 252 252 264 352 283 311 267 10615 1199.9100000000 142 10615 116 94 1197.1400000000 1200.4900000000 3.3500000000 53 10446 1.0000000000 1 1 1199.9100000000 173.9787234042 94 100 173.9787234042 False False 73 165 241 294 164 163 207 116 233 159 175 225 148 171 295 62 87 81 109 332 128 180 230 103 157 176 88 125 156 128 176 171 128 246 248 176 166 118 70 227 87 144 110 239 259 240 331 258 244 103 237 151 182 205 185 155 60 245 253 169 169 246 192 164 139 160 311 211 101 84 167 184 277 131 155 226 142 125 106 120 157 130 219 207 136 232 73 164 93 140 258 212 195 174 10616 1253.5100000000 142 10616 62 57 1252.9000000000 1254.3300000000 1.4300000000 71 207 5.0000000000 1 1 1253.5100000000 205.3333333333 57 100 205.3333333333 False False 191 89 70 301 478 202 293 307 122 86 91 184 313 123 122 362 421 414 78 478 308 97 90 110 69 71 167 379 314 96 70 251 130 135 148 259 213 217 71 104 338 228 162 173 198 248 62 400 184 328 164 111 109 163 218 353 241 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 136 134 224 229 694 113 177 372 190 181 81 204 111 139 218 161 109 234 147 215 130 167 205 160 81 215 186 153 199 192 219 122 192 160 131 170 206 141 164 237 82 158 150 228 209 201 189 147 242 158 178 101 104 118 243 141 147 188 132 96 194 189 106 239 221 397 769 183 146 282 170 161 153 108 137 248 554 174 155 173 127 126 141 165 141 220 135 62 181 170 140 152 180 127 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 93 157 62 124 75 86 69 188 253 461 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 923 673 816 851 485 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 87 93 89 109 83 70 59 58 90 69 66 73 66 193 89 121 178 99 171 89 52 95 106 65 89 103 71 73 123 70 66 114 154 187 81 109 64 126 158 97 162 78 145 91 162 89 59 116 177 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 69 90 74 133 77 75 133 89 65 101 121 94 86 83 101 86 75 96 118 58 72 90 54 101 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 264 1019 31777 1494 399 155 4427 940 1612 56 618 1008 440 57890 94541 9552 1043 2948 579 319 199 34791 226 12288 679 15460 60 36664 21738 210 1817 961 5490 12377 401 83 517 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 219 14983 624 208 5146 107713 2332 130003 182488 98355 60318 878 106 571 306 525 5898 191234 1550 1083 4060 144 186 614 233130 240 143868 104872 446 161249 175601 962 12467 509 619 5016 1410 337 23716 221754 197 2030 76030 963 357 201560 128 140293 18084 639 15308 66804 67 166816 223 9925 494 163 1415 5073 1000 89842 272 723 231258 5784 43098 27931 34263 2676 1188 1110 155033 136552 783 19457 1391 187 6942 174 243 9974 53499 31282 14673 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 91 96 357 426 334 429 60 60 69 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 65 80 97 129 132 84 65 112 74 66 71 65 82 161 93 132 111 107 67 51 140 180 97 102 115 85 67 68 80 66 59 80 69 69 91 72 108 73 77 108 93 106 72 72 85 90 61 77 82 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 650 428 705 570 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 229 125 178 183 61 65 100 58 57 141 69 129 112 70 57 65 76 56 89 129 86 83 90 67 82 54 81 104 70 67 64 79 62 142 65 70 110 57 68 255 287 66 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 67 204 140 84 71 68 58 58 87 58 115 187 130 114 62 68 112 66 97 64 54 70 62 69 77 59 76 72 62 83 105 80 61 63 93 88 62 128 78 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 2931 386 515 495 3106 57 128 87 109 70 149 982 122 438 542 209 565 108 62 153 106 93 833 88 681 131 64 275 89 166 68 1355 75 72 63 1422 167 89 692 64 146 77 115 122 1073 1759 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 161 61 64 67 102 79 69 174 137 70 54 78 65 191 63 96 124 60 52 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 83 62 68 65 68 68 62 62 71 70 57 82 57 71 75 62 136 63 68 68 61 60 89 71 72 55 79 79 79 64 60 73 69 66 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 64 237 82 108 58 65 57 76 107 66 73 64 56 56 60 128 56 75 194 62 74 111 66 72 98 68 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 1216 167 92 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 139 141 153 174 315 115 67 201 132 212 190 129 75 77 174 90 123 108 100 108 92 93 97 73 97 96 256 76 166 101 169 180 67 52 112 89 136 98 103 154 210 153 83 56 142 124 114 184 84 139 135 88 68 142 167 70 106 57 96 75 129 327 173 77 86 105 117 109 104 140 131 114 75 104 96 98 87 118 94 81 97 151 91 81 137 135 125 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 1890 663 2324 2361 176 183 137 173 585 437 71 102 73 70 1011 535 320 219 574 953 205 136 191 466 167 782 140 87 417 420 1109 424 169 71 68 456 800 106 174 81 176 121 127 676 105 210 110 398 159 551 503 354 189 308 888 1567 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 585 136 1102 923 226 399 111 411 331 126 293 1516 791 211 1061 531 1425 131 143 632 619 520 653 911 237 693 452 207 1058 719 249 438 574 180 500 1233 896 1039 634 156 587 556 297 1310 1020 220 313 406 619 596 498 363 335 203 550 125 890 872 148 211 700 313 401 598 313 71 453 405 110 774 441 306 120 105 564 338 585 418 882 718 68 250 193 88 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 276 203 501 562 333 162 281 226 130 129 552 280 203 242 238 520 213 325 328 266 200 382 255 258 138 284 125 336 288 342 336 310 255 433 208 273 314 398 439 423 475 109 464 257 182 109 373 366 170 288 250 253 249 364 374 168 362 299 324 485 374 246 310 260 381 306 325 214 273 228 127 255 112 255 349 244 424 238 213 342 277 336 286 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 1298 666 2443 320 770 486 1330 276 1045 184 1312 1094 360 408 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 162 383 229 352 228 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 292 279 145 507 564 58 154 55 72 444 239 384 500 78 55 364 77 786 473 93 111 538 70 387 177 61 64 585 53 73 90 445 408 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 1672 1503 105 73 74 119 84 53 70 59 311 475 71 79 404 99 66 60 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 1150 1126 1484 936 36172 1643 17460 2594 872 633 1103 2113 382 118 370 140 1490 350 137 507 275 605 717 1059 230 661 125 1832 328 881 760 740 292 268 1784 795 326 224 615 1075 622 247 1197 595 1356 298 1943 781 818 817 1712 767 1733 1261 279 219 214 312 194 1176 11126 27923 240 642 948 808 292 979 286 692 1987 13886 466 181 298 499 137 380 710 122 1057 193 595 909 495 350 643 1432 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 281 276 758 703 910 1340 1144 533 838 1229 584 232 791 355 731 352 518 1379 760 114 216 376 529 2021 388 1732 966 467 1761 768 338 1007 407 616 1050 113 533 671 844 749 429 790 843 1174 288 1087 243 870 602 1054 488 700 397 706 331 452 605 423 1069 646 331 706 723 204 466 574 708 989 761 1032 308 724 876 472 1513 178 179 498 285 95 605 791 369 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 269 315 173 382 175 58 81 63 395 330 281 311 118 114 167 501 261 84 298 71 55 137 102 346 52 61 290 103 193 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 67 166 87 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 79 75 134 273 155 215 178 233 148 176 136 108 74 56 134 71 291 138 141 82 107 140 223 90 94 96 134 295 201 183 83 171 154 120 112 99 202 116 184 122 110 129 125 79 160 156 135 137 151 89 196 145 163 267 256 84 92 194 81 201 108 132 177 66 305 83 134 76 102 70 137 82 115 89 208 227 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 63 64 92 65 78 79 59 67 69 68 65 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 56 123 57 106 65 84 75 60 66 59 115 94 76 67 109 67 60 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 347 346 421 618 2195 235 1153 328 305 266 457 340 105 304 77 88 323 185 152 116 210 84 108 361 319 254 332 225 115 229 107 171 154 105 359 162 69 712 281 118 266 316 140 136 253 599 162 374 155 926 2053 118 139 135 188 332 390 347 1231 106 108 203 379 143 149 152 142 183 69 374 95 507 539 441 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 4235 110 1294 21864 589 27507 14216 17557 34037 215 70 80 2246 15078 106 1361 34996 44708 22639 25050 24970 4077 78 1025 3779 23209 214 33583 197 27815 14893 4825 107 2239 21247 19810 3443 879 1105 16136 20644 4439 9342 7774 9735 339 100 26997 1332 19213 3728 155 2092 5070 14764 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 92 101 68 62 66 62 54 54 59 75 60 70 72 64 53 68 56 58 55 64 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 361 486 180 285 533 210 503 464 480 230 488 278 172 57 462 535 264 246 248 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 58 163 165 1414 97 2241 592 479 2196 650 97 224 67 440 55 122 64 126 114 2294 108 2414 1364 218 2120 127 101 107 139 416 132 132 237 353 65 1806 158 196 1476 748 383 140 168 1101 59 77 86 59 176 91 125 140 1083 109 97 130 1398 241 622 178 93 748 94 164 229 205 167 85 707 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 94 186 70 4049 3583 51 7001 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 60 341 371 213 412 212 216 239 66 142 74 56 95 326 370 501 92 501 118 88 149 173 64 343 241 92 457 431 140 305 90 75 468 85 101 200 151 164 74 425 66 91 92 252 343 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 69 127 59 92 93 115 94 107 85 87 53 64 57 64 104 67 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 1282 79 1667 1286 1920 113 94 1478 342 707 114 52 623 348 1822 992 439 1867 164 96 810 808 167 164 1675 1444 530 163 70 91 1250 173 501 145 124 729 271 204 1287 138 57 163 104 1266 1830 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 62 57 382 709 655 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 91 130 101 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 1227 100 262 67 92 81 137 70 63 57 76 88 382 61 79 115 72 156 110 86 351 234 685 56 66 205 218 331 71 193 355 67 89 123 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 6573 9295 4415 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 154 243 249 15084 20379 4013 8910 19380 1265 494 2051 682 1423 978 343 446 189 465 497 10819 668 22860 23524 1143 20099 608 424 534 826 826 734 621 1152 1216 8539 383 1541 15082 9740 1955 152 890 6588 256 142 59 133 324 331 856 13086 128 784 275 422 20273 2017 2485 1235 1089 7804 432 224 1013 1924 429 1356 225 5455 8440 646 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 67 964 215 865 230 165 156 182 88 63 89 100 69 110 70 100 184 103 199 224 234 159 255 86 95 116 78 234 86 77 76 224 187 169 92 181 74 67 131 66 731 1102 214 197 86 93 201 176 87 116 616 79 70 220 59 84 52 87 91 289 75 290 185 154 71 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 70 94 157 72 67 69 111 62 107 92 101 124 58 63 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 190 153 263 334 57 288 221 239 193 190 401 167 78 307 87 198 146 247 262 197 201 86 184 118 382 60 386 243 131 324 227 136 144 97 201 274 123 143 153 276 352 80 152 353 323 116 260 129 228 135 152 220 250 104 189 94 222 159 231 215 183 116 196 192 317 238 225 258 114 177 181 128 265 207 175 229 140 216 249 161 227 257 318 205 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 309 246 270 411 194 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 53 4476 2033 69 81 90 221 65 153 57 117 64 67 55 64 83 64 166 159 67 69 161 80 1301 3389 65 92 104 1584 78 243 59 71 79 61 77 122 165 77 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 6329 105 4041 204 128 144 129 241 151 74 119 130 104 159 87 136 78 105 140 184 183 109 93 61 53 138 3658 7292 125 108 4700 120 67 115 141 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 65 236 115 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 76 89 94 52 167 215 148 402 129 73 107 59 59 189 67 93 67 104 66 261 105 56 67 213 131 96 176 86 131 64 99 78 118 182 99 158 80 294 113 273 100 157 136 141 77 308 119 227 60 86 131 116 155 236 122 140 130 130 430 147 80 114 129 60 116 101 155 185 362 221 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 1404 2976 1896 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 79 96 84 57 66 64 212 94 86 115 70 93 69 175 64 104 73 62 78 117 143 95 111 63 223 71 151 84 67 212 70 90 104 54 76 74 74 85 128 77 100 124 60 75 63 71 92 191 97 313 82 86 100 77 177 82 59 101 68 56 91 268 62 53 333 101 122 79 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 259 123 431 261 65 153 109 123 351 267 183 128 154 244 74 113 114 82 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 19106 27642 13171 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 71 98 58 93 68 94 78 82 55 118 66 71 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 65 182 74 207 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 130 90 199 212 3543 2494 59 54 66 92 77 76 89 81 96 88 65 85 55 129 56 2196 3810 67 59 2228 78 109 84 53 68 165 232 142 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 72 338 199 217 242 76 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 207 229 414 432 508 481 322 164 490 300 261 569 254 243 502 242 175 273 217 427 256 277 343 207 195 309 213 210 497 239 718 422 302 446 309 339 304 316 225 346 284 241 261 426 413 403 413 710 410 209 394 142 269 352 407 341 283 461 268 179 321 398 314 363 272 452 751 294 366 235 283 220 516 317 413 384 327 264 179 342 263 232 256 379 292 324 180 309 261 256 418 368 568 320 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 1719 914 3267 2537 4616 2049 7412 3787 3146 2394 1770 5888 3158 1171 4725 1271 2268 769 4036 4656 3672 598 1665 3463 3043 4180 1221 4278 2852 2034 5646 4085 1939 4212 769 4403 4879 560 3548 4115 1742 3559 2510 5125 1338 5082 2216 2960 2009 2910 1513 4446 1741 1109 2174 4266 1648 801 1755 3680 2781 3549 4310 1952 2620 4413 4646 446 1114 2304 1238 3364 5135 3892 3240 861 3865 4692 1579 4674 896 698 3285 2405 647 1043 1124 821 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 2302 7357 3910 4511 2492 5108 2414 4346 5119 4998 4262 5560 3559 128 3465 1855 3699 7395 7878 6717 4950 6902 1628 2935 1984 4294 1587 4330 4264 3180 4307 5931 333 2871 7996 2351 3694 6657 3411 3239 4171 7276 380 5352 4484 5581 2750 4269 265 6799 5792 2809 5450 4381 249 7858 1335 7023 2619 2854 642 1541 5694 5136 220 2326 7210 8268 5690 5097 4305 1243 6975 2286 4963 7503 7945 3034 7314 6510 1034 7885 2688 2253 8002 5827 4174 5240 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 4901 3934 3364 4944 2966 4888 2004 3776 801 3915 2389 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 817 106 998 481 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 569 2618 1300 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 95 107 144 132 9558 89 3594 222 195 230 122 182 85 116 104 157 160 158 126 58 91 511 143 90 249 367 65 150 69 91 67 193 231 86 168 175 150 57 200 99 308 93 80 148 200 83 143 140 63 927 5650 189 56 99 179 213 189 168 130 2600 207 91 105 94 78 111 82 169 129 113 115 261 362 93 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 754 102 634 2577 926 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 181 219 629 251 249 984 1860 9412 6404 3554 4908 276 229 2099 183 342 328 54 68 355 125 1255 9582 133 635 295 234 1610 310 228 297 144 226 425 73 1539 1725 677 61 219 5897 3246 271 2744 166 8215 442 205 706 6502 266 84 280 179 446 1018 459 70 175 139 360 157 161 2052 786 441 215 92 211 7408 182 69 299 420 171 167 415 261 172 4362 5167 337 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 118 215 554 188 1900 244 1476 1745 9727 6416 4142 4950 262 92 2032 114 303 306 69 65 367 87 1328 9110 101 625 332 201 1550 223 203 276 168 186 326 1427 1748 598 77 197 6199 3036 190 2827 129 8270 461 160 594 6231 264 72 68 264 143 358 1209 2094 196 161 269 161 135 2015 868 434 966 69 195 7932 144 264 406 70 149 165 359 208 165 4405 5133 281 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 3079 2631 69 52 2286 3683 55 87 1535 63 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 447 296 395 502 275 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 205 211 472 275 2977 169 2122 1254 6399 4663 1413 3784 177 89 1523 102 146 201 68 60 184 233 207 738 6434 421 155 94 999 302 244 99 157 266 154 1040 805 499 98 141 3138 2057 141 1577 278 5657 187 101 548 3810 286 80 238 67 526 2022 3308 158 316 248 104 378 1399 302 431 1396 80 87 3891 144 130 292 68 142 368 339 189 347 3109 3300 242 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 99 149 173 88 1203 1211 108 791 470 215 266 188 231 117 544 602 200 1313 965 439 184 131 1183 103 85 59 104 591 196 177 103 83 898 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 512 449 112 69 70 134 78 61 412 531 261 346 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 166 350 423 327 162 841 241 66 96 297 228 70 112 77 72 127 561 227 260 211 152 150 117 66 70 258 122 81 238 251 92 59 95 71 62 343 65 1089 84 171 177 66 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 267 245 236 274 128 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 469 430 886 969 784 553 468 661 814 433 458 872 309 333 1050 564 389 577 423 942 548 676 789 517 383 737 479 516 563 555 858 582 596 789 652 681 631 651 490 837 462 474 668 917 936 824 886 920 894 493 713 316 470 681 885 426 629 626 540 521 659 812 411 700 567 746 955 703 505 524 647 519 930 487 801 683 484 631 469 662 533 278 575 692 585 736 421 540 630 559 793 667 798 667 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 76 326 520 535 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 1076 913 197 333 349 163 125 274 687 118 481 54 226 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 141 99 195 119 745 136 59 99 56 74 158 205 56 73 64 105 102 269 59 120 177 87 148 110 87 65 197 70 67 110 105 75 665 76 82 150 133 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 102 94 140 151 100 619 85 57 80 66 157 129 70 52 60 266 65 146 104 89 85 126 55 146 144 54 59 61 589 63 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 57 53 61 62 81 51 60 66 67 60 73 86 81 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 286 811 560 462 715 1744 649 2949 3081 2082 1899 495 768 409 281 275 979 1459 1607 424 487 243 80 131 4419 158 2487 1013 339 3050 2361 125 246 445 275 579 304 414 336 1423 1944 117 993 1581 580 295 2530 2553 883 347 1944 1841 797 357 1096 142 692 118 516 890 989 282 1261 1025 871 678 1129 174 475 250 2650 1033 1043 512 1343 1408 122 552 290 167 908 1430 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 116 143 160 823 757 52 591 116 66 136 91 513 467 185 137 97 921 551 92 88 102 282 65 79 974 55 223 182 68 67 123 132 65 478 145 85 155 463 925 256 528 69 69 590 251 442 144 70 715 189 375 181 206 85 60 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 147 121 56 78 78 55 84 55 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 128 327 142 76 283 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 68 84 232 129 914 263 394 70 93 52 255 128 86 149 58 92 69 138 102 53 70 421 259 128 69 81 154 61 104 79 83 62 75 160 294 68 53 119 171 114 84 108 106 85 102 100 108 414 134 299 175 126 93 283 197 119 82 150 100 91 130 110 110 136 105 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 65 104 67 116 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 57 126 74 52 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 731 540 356 820 302 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 77 62 127 64 135 86 82 84 146 73 172 79 66 54 76 67 61 225 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 192 218 199 299 228 213 186 272 189 176 145 184 103 138 78 104 163 471 320 246 69 204 377 315 168 77 344 496 64 104 318 80 65 248 665 159 197 111 116 208 60 199 104 61 248 152 306 207 99 200 223 284 201 100 400 72 205 250 267 281 178 113 113 202 355 84 124 352 83 237 232 127 101 163 299 229 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 106 142 231 109 133 115 62 218 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 339 278 105 540 470 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 9065 12990 18609 18487 4273 1721 4014 2175 2467 1697 2355 1686 1395 146 1133 409 1067 15073 2093 1490 1016 550 6203 1432 805 3522 450 2811 1367 845 2537 1759 390 1058 16936 904 2137 504 798 1119 2284 1959 469 1362 2282 1605 683 2270 186 2438 1776 1094 1629 1970 315 1161 835 18821 588 1388 1649 4732 1080 1284 264 1035 1433 1429 1174 2096 1620 4339 1406 730 2290 19656 1187 1251 1385 1209 8993 601 13719 1132 1949 1814 2544 18348 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 77 102 124 845 390 239 206 164 140 155 61 122 79 91 96 87 55 58 302 68 227 120 77 75 70 84 94 122 73 182 151 154 176 106 186 108 61 67 671 77 65 90 132 120 283 66 73 166 91 88 74 85 111 100 89 189 285 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 112 139 128 207 96 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 64 54 164 175 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 78 101 106 75 218 330 284 163 116 91 52 55 295 229 143 65 487 199 127 58 195 268 199 159 61 76 154 302 222 208 113 337 276 89 262 117 182 184 60 70 167 188 103 184 261 114 114 129 64 229 171 326 227 202 100 196 174 208 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 1250 975 2483 3920 73 1947 108 3493 14569 11975 4068 1665 1181 1426 320 1026 1974 12910 9826 6729 1111 1797 745 17558 342 3800 2128 605 3345 11922 8954 1751 7809 488 728 1116 5586 14176 9378 3729 1644 539 15299 11585 1793 9156 5245 3245 9214 791 2470 600 2562 271 7770 1754 7235 11656 1900 3036 3643 126 11884 7166 13401 1587 9142 9673 3844 9508 1139 2704 264 2460 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 53 126 65 68 63 127 67 84 138 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 509 798 64 73 53 107 65 54 59 313 683 1715 67 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 363 374 1135 1159 777 570 534 609 853 698 551 1050 242 221 1187 523 276 725 390 998 625 771 897 550 338 911 457 517 1141 594 953 490 656 796 689 604 738 731 601 895 497 494 665 965 1234 826 1065 1178 1082 450 818 315 574 657 1100 352 745 830 516 522 825 939 426 804 613 563 1104 772 470 406 762 536 768 508 840 804 458 689 487 733 481 261 577 873 608 814 489 460 717 593 761 676 1173 630 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 126 99 197 285 129 251 269 329 237 135 141 182 80 200 486 407 224 73 95 62 435 55 197 183 58 260 586 125 119 145 120 82 238 462 323 187 113 93 303 255 130 155 217 176 430 74 150 62 88 272 121 146 539 174 312 174 389 127 298 104 454 171 100 392 64 172 61 158 261 204 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 53 137 92 58 71 64 66 83 621 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 182 6062 98 8611 6885 5902 8782 6244 1965 5397 827 3419 4882 3360 2291 865 2786 8589 1088 7833 6498 1902 7914 4575 3474 3161 2046 2657 4345 3994 5355 3031 8416 6041 1810 7975 5356 3268 3791 2554 8221 3323 705 1912 1713 137 162 2740 5673 2810 3977 6867 4535 3782 60 4092 2878 6553 3481 3946 1424 3172 1040 8014 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 819 1511 905 695 3365 1263 242 973 129 374 494 328 201 96 492 1957 152 1764 979 229 1482 495 356 341 218 474 729 439 604 338 3152 1207 213 1166 701 374 390 298 2779 348 211 174 308 717 315 429 1577 530 387 390 332 821 360 431 194 388 115 1983 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 84 152 142 109 1251 498 463 88 224 190 211 100 171 222 307 100 1096 508 134 99 63 932 76 110 53 62 536 57 67 126 61 64 63 776 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 186 198 101 305 115 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 799 685 1261 504 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 500 398 56 67 66 67 333 554 272 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 70 129 163 83 105 147 106 349 200 128 79 131 83 121 214 189 130 74 87 60 133 242 214 91 170 170 118 104 81 81 159 91 94 194 195 163 164 208 265 199 148 76 151 99 141 223 72 123 72 170 88 72 115 65 192 100 257 282 136 232 59 169 106 131 107 147 75 125 105 74 96 210 296 106 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 526 413 156 777 301 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 64 83 79 68 76 238 73 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 819 410 457 571 607 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 106 82 55 59 108 87 74 55 79 71 55 62 62 54 60 57 71 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 90 322 94 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 893 425 1323 634 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 237 167 466 358 204 129 81 104 163 176 151 52 139 195 78 65 182 129 199 72 71 237 89 64 104 72 122 313 81 102 353 67 123 167 96 105 65 132 112 119 250 123 72 57 227 67 164 89 66 147 100 109 231 274 111 112 99 193 131 196 59 73 80 305 88 75 137 142 275 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 4144 7841 12380 10135 1414 13180 951 13726 14997 13972 14293 12213 6366 1283 9181 2310 8826 11999 12815 8538 4775 8307 6194 3535 4894 11111 2638 11507 14360 5021 12188 11549 3691 5794 12155 4679 9356 8289 4581 7677 12478 9633 4831 5441 14208 10791 4427 14845 2144 14885 12123 7908 11481 14687 2906 13821 3833 13889 3873 6152 976 2027 6901 12630 2729 7054 10631 12933 11073 13610 12967 707 8523 4575 14867 9781 11653 7557 9863 7514 3532 11815 8878 4836 14126 13129 13759 11838 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 12101 9256 9870 11237 9821 6527 8658 10235 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 119 140 65 92 81 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 549 410 296 1259 485 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 685 481 72 81 58 66 139 68 73 53 53 82 135 478 1257 62 364 92 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 167 69 69 167 143 60 56 117 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 207 93 593 509 501 176 345 269 485 267 309 625 181 137 570 254 131 348 181 527 313 344 502 158 181 510 213 197 594 330 568 245 321 524 274 316 320 362 246 567 316 212 376 493 649 464 437 551 600 245 312 119 247 280 555 227 247 407 281 243 400 425 201 321 248 285 540 353 206 253 288 246 547 231 404 423 240 370 219 362 240 282 328 369 242 392 154 319 332 307 369 279 562 362 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 90 117 313 75 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 837 847 3413 1221 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 97 405 152 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 54 59 70 141 50 56 52 65 70 60 56 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 79 193 75 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 65 498 201 392 260 82 283 77 458 156 115 250 122 244 99 172 217 167 285 357 137 72 440 180 379 176 124 283 80 136 127 185 134 378 174 298 163 438 257 163 187 341 196 115 101 80 110 381 106 67 204 180 173 139 128 87 110 78 67 310 145 68 77 68 232 162 323 266 127 242 140 100 100 115 169 121 109 241 59 160 149 140 102 120 438 196 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 118 100 517 124 287 77 96 125 85 108 64 167 174 78 265 251 90 203 887 73 101 123 280 117 124 120 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 152 560 82 492 333 211 75 497 68 62 125 56 205 57 67 213 78 214 257 114 461 87 505 138 62 167 64 59 100 306 100 261 247 111 89 65 193 131 58 270 169 95 120 73 218 133 111 284 264 76 167 108 56 79 80 109 77 260 107 88 255 162 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 316 352 549 483 444 387 94 480 451 256 623 88 377 438 338 281 575 414 2318 1231 359 293 1328 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 283 340 455 464 369 292 334 214 381 350 210 376 299 287 529 277 280 311 260 476 267 245 332 309 301 236 276 201 352 255 395 263 358 348 333 424 284 254 249 364 254 216 282 430 333 412 509 446 376 311 420 293 346 315 380 361 330 334 229 302 405 425 357 410 268 273 468 300 320 319 362 300 501 288 328 355 282 285 207 248 216 298 266 364 210 392 293 287 220 216 357 292 361 370 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 81 58 84 65 70 63 66 97 73 91 59 79 60 67 62 67 59 67 88 70 75 65 67 63 54 181 87 79 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 248 61 729 817 139 65 218 135 324 117 509 475 351 122 745 155 213 178 562 312 533 312 583 89 735 290 58 239 478 298 144 1100 230 463 380 276 167 309 100 1065 528 67 60 68 118 1001 766 114 793 69 324 79 583 1161 90 86 128 458 400 164 318 223 162 113 150 166 142 576 339 967 69 205 178 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 73 63 88 128 82 111 114 63 72 142 131 65 107 65 82 105 57 93 139 79 101 64 96 69 82 76 96 96 62 63 106 119 128 98 128 86 58 108 84 82 91 120 91 103 73 59 111 108 66 52 72 121 75 96 113 108 59 64 64 82 90 76 141 79 134 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 74 9715 10316 67 75 69 61 68 87 69 89 93 61 89 65 64 60 66 84 72 53 7316 13648 98 68 93 97 10097 61 86 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 64 58 52 59 58 65 71 71 73 68 61 51 91 54 77 89 83 95 54 50 63 61 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 57 199 64 51 104 59 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 77 130 163 223 129 95 71 178 155 207 88 82 145 65 135 62 86 57 66 62 70 67 58 71 65 152 132 82 154 70 62 50 50 52 97 119 136 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 91 418 90 168 76 55 64 55 59 72 66 61 70 159 132 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 59 65 82 86 64 63 63 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 821 1058 1092 1483 386 1248 1613 1237 951 1006 1522 80 96 1426 484 909 889 138 97 536 1028 640 1360 166 147 243 1361 1391 96 195 296 120 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 78 64 60 56 59 51 63 53 79 64 55 63 64 61 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 283 100 107 703 256 221 311 114 209 68 198 340 168 347 186 268 318 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 10214 1291 19165 15358 424 4162 227 4991 4956 2496 3583 90 54 12011 17968 4347 11650 6752 11855 2857 1368 7464 4774 312 6325 15344 6265 6889 6916 5772 4761 10323 6638 3426 7741 10029 3503 9790 18073 159 6906 9901 13576 1635 10530 6236 2547 11150 12922 4374 6944 9627 15492 11723 81 14095 3353 9815 2516 7978 1408 61 6942 15688 240 563 7369 3836 9883 12316 2217 252 1882 6004 14110 349 8395 11469 5741 1744 65 1849 13563 7957 9469 5935 363 12904 9294 97 2056 1623 1846 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 82 63 71 121 64 94 83 62 77 142 59 78 88 72 154 72 78 79 107 87 62 75 129 56 71 57 99 74 72 80 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 64 73 78 52 61 64 63 55 77 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 63 56 66 61 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 957 580 61 305 1221 824 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 309 129 108 468 729 331 401 458 169 85 122 69 141 281 411 192 54 193 66 76 549 773 625 76 707 427 68 180 139 152 92 120 231 593 73 495 147 90 390 231 221 55 196 394 320 359 82 100 115 493 69 69 338 252 279 291 315 109 66 337 317 487 76 230 173 62 190 67 250 342 545 373 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 149 147 278 234 718 95 192 375 207 201 106 199 133 144 236 152 149 215 138 255 130 177 206 176 103 236 193 142 239 194 223 130 206 181 123 240 208 137 165 269 96 146 174 227 209 259 216 159 254 178 180 124 109 132 237 153 150 212 171 67 191 183 140 284 217 422 824 178 142 137 162 154 187 104 149 234 607 197 164 151 138 140 114 194 134 221 169 97 197 187 173 166 225 132 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 55 134 182 75 134 114 63 57 98 69 141 184 75 165 92 75 89 170 79 64 118 51 149 65 101 55 68 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 132 201 102 200 94 158 85 283 310 596 65 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 182 130 142 172 93 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 156 4423 185 73 577 135 210 92 134 7826 12521 1236 137 381 84 4686 1604 98 2051 5006 2913 247 145 676 1660 69 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 2009 101 756 14729 322 17374 25183 13951 8801 119 101 76 745 25593 207 131 535 144 33137 19645 14020 75 21252 22678 118 1761 74 84 715 189 3162 28215 79 272 9400 216 25094 94 18848 3136 127 1672 9267 22805 1292 61 172 715 140 12208 265 215 30323 730 5718 4292 4847 386 163 157 22837 59 17144 137 2635 157 1102 1291 7391 4256 1946 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 300 201 449 375 176 135 105 73 222 237 194 252 258 155 146 131 173 54 84 195 196 202 288 103 156 89 156 225 115 180 71 124 81 139 161 152 140 112 187 66 255 93 225 160 137 369 466 167 112 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 396 243 187 265 181 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 191 78 262 348 174 164 129 99 103 358 265 154 270 66 139 106 139 368 282 159 229 191 71 97 65 117 90 209 258 279 89 258 330 186 265 214 143 339 350 101 243 119 90 200 103 152 294 196 113 214 188 125 96 103 297 80 216 218 57 285 264 195 92 54 160 126 135 403 179 102 65 132 219 72 334 149 200 225 126 89 81 126 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 102 81 220 228 199 126 166 109 135 122 106 199 82 260 124 107 124 70 225 143 164 119 123 103 188 103 116 211 170 184 92 163 198 147 193 164 122 92 222 146 204 168 204 203 232 221 207 243 130 186 110 131 181 227 142 128 150 112 143 202 210 132 185 123 129 231 186 91 120 175 119 197 97 174 114 120 131 95 168 108 122 182 60 149 98 99 138 170 185 104 225 105 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 65 142 141 208 60 198 58 266 117 105 149 108 72 87 105 99 242 159 136 93 86 177 331 140 303 228 179 88 111 66 116 51 109 240 328 187 241 204 124 193 102 106 133 165 123 94 173 148 63 83 131 143 146 193 125 136 204 216 198 79 82 75 171 67 137 183 78 163 128 60 142 128 134 81 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 498 320 146 383 314 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 4085 2751 3956 3613 1113 811 896 721 1295 651 804 1219 1290 952 850 578 1333 3058 715 1541 2964 434 2221 903 856 1510 861 337 285 1090 1510 1152 789 1944 3528 1966 1388 382 802 953 622 934 1162 1318 579 1335 985 905 549 1043 509 1501 604 400 1420 1068 704 2396 1006 1057 1057 902 1218 477 1271 2145 1312 246 414 498 404 897 2596 1260 1528 3133 916 1616 756 1175 5738 259 6655 1143 355 404 629 2089 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 67 113 59 64 61 67 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 154 136 168 111 119 73 163 65 243 201 97 139 157 95 80 67 235 240 77 117 211 72 99 216 145 98 111 144 65 72 110 157 178 233 63 311 176 146 293 62 159 93 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 99 107 60 85 92 79 102 104 70 108 67 85 102 72 59 114 71 70 62 60 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 90 121 181 140 897 76 250 202 220 1078 136 94 55 146 86 69 127 108 76 97 96 115 67 432 72 270 206 266 169 63 72 109 77 114 61 182 145 105 286 141 65 234 71 170 84 56 137 158 66 119 68 258 134 80 93 484 75 135 259 479 145 161 80 52 267 190 104 73 63 92 90 135 187 554 351 603 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 54 58 69 80 60 59 62 55 93 74 66 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 82 69 130 195 155 80 134 164 91 105 243 165 178 114 302 173 442 341 67 187 115 164 126 247 92 192 148 79 286 83 232 260 148 128 141 102 357 123 215 155 108 93 198 345 128 151 122 123 71 222 197 60 387 124 245 171 93 217 127 476 248 136 79 292 122 431 106 104 111 93 133 105 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 105 128 197 178 148 296 256 235 94 58 57 79 122 533 252 203 121 97 510 112 152 277 165 116 148 63 86 87 135 676 211 176 75 297 189 89 191 139 187 214 134 62 65 115 79 189 263 95 69 223 168 88 278 123 242 98 92 174 101 134 152 155 157 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 102 79 127 143 219 179 126 77 151 214 228 198 137 284 102 105 409 355 73 172 133 214 143 253 170 179 216 152 238 97 216 183 148 140 165 72 268 137 126 219 185 148 231 284 141 149 128 113 95 190 212 324 200 291 127 116 211 128 448 220 168 80 306 73 371 89 111 112 158 110 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 75 88 60 53 57 59 116 98 83 66 76 114 73 311 109 104 103 96 59 87 97 108 62 108 70 76 92 94 83 103 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 97 95 89 56 123 68 61 61 62 63 62 87 76 160 56 59 85 62 103 133 120 57 90 63 67 95 78 101 67 72 80 65 81 104 70 65 93 161 108 67 83 58 85 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 1157 163 71 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 73 66 125 71 57 50 66 57 101 77 90 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 115 97 115 74 51 58 61 59 69 58 71 62 74 72 118 67 63 59 86 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 38817 13759 44807 44864 574 3418 385 4005 12988 9672 443 1814 2487 172 1291 956 1873 20823 11556 6811 5820 226 12631 1524 796 20213 829 4729 2862 1000 5236 11049 971 3970 16283 4279 1888 298 976 1122 3048 8844 471 9143 606 1326 1246 22897 264 9898 1456 3845 2193 437 289 9621 740 16494 1311 2408 416 647 3889 2487 358 3306 13879 404 314 2652 3905 408 8967 3833 11551 11395 7936 4853 1232 7425 19803 313 31585 1234 404 557 566 27141 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 291 245 76 211 171 181 123 467 153 70 84 194 320 223 144 220 131 157 136 187 149 81 201 199 126 151 101 1016 60 226 244 112 60 174 139 161 69 102 108 74 207 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 57 67 66 70 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 17965 3749 35154 27080 6105 11700 3953 12590 10239 4753 8367 43303 23397 6793 32142 15884 41018 3727 4400 18361 18064 972 15007 19464 27549 7682 19727 13666 6545 31253 21000 6896 12210 17640 5613 15080 35561 561 27135 31497 18633 4334 17156 16464 9567 38557 30318 6079 9190 11959 17738 17293 14462 10458 9855 5669 15308 3791 26123 26413 4120 6335 20028 10500 11080 18982 9081 826 2664 12315 11704 3854 23718 13410 8544 2368 4614 17264 10529 17699 12614 882 25955 22549 1033 7830 5295 4067 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 526 453 423 587 310 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 79 62 68 257 186 263 252 287 120 197 60 308 558 74 216 281 175 152 70 135 183 398 544 113 400 321 98 116 314 172 127 207 379 103 164 180 136 202 193 368 445 100 59 102 781 508 391 151 519 87 271 133 189 86 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 137 77 200 197 282 319 411 280 124 161 88 362 84 100 238 112 141 119 65 313 131 64 436 128 397 270 204 390 138 380 259 84 222 128 195 71 105 151 172 688 104 124 142 194 291 323 376 133 225 145 125 363 121 54 84 182 144 238 485 204 144 527 76 165 127 101 167 315 80 113 225 119 99 114 655 176 84 363 74 107 80 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 66 58 53 69 69 56 68 52 78 61 61 57 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 231 249 159 618 176 266 178 285 112 356 283 293 149 122 260 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 88 57 207 259 174 98 158 217 165 328 186 223 167 233 114 169 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 129 234 113 628 110 516 115 513 374 123 396 439 527 158 292 144 557 1030 91 432 532 345 251 64 213 208 320 765 999 215 693 604 160 190 496 163 310 243 422 712 190 291 132 136 374 198 88 292 347 116 196 658 714 249 153 184 69 138 1440 902 459 246 867 166 456 108 202 280 189 153 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 1502 1313 1942 1036 42157 1981 19765 3161 1060 908 1434 2733 559 151 684 199 1721 460 223 698 331 629 814 1172 508 1085 170 2557 493 1124 1185 845 345 356 1919 961 556 383 860 1538 682 430 1242 787 1620 785 2152 982 847 1248 1821 1076 1933 1591 279 329 260 451 223 1177 12016 30268 271 1032 1229 1023 395 946 444 937 2259 15940 718 213 507 552 208 469 848 224 1154 619 722 1125 542 570 929 1607 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 530 339 1131 1378 680 1072 1263 774 657 1530 958 795 1150 425 743 483 580 1170 838 719 475 716 781 1844 449 1190 705 677 1261 720 912 1322 315 1187 1578 479 647 1023 947 697 867 809 713 1432 454 1268 898 1071 668 1305 701 510 1018 586 529 484 860 1372 787 623 983 1304 719 997 429 803 661 958 913 1332 292 569 1098 511 1231 659 394 1272 813 410 477 663 445 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 164 770 346 163 82 71 155 64 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 71 68 65 90 97 122 147 134 105 125 85 79 75 71 88 79 119 71 56 195 140 103 132 104 94 86 74 96 197 72 130 111 86 138 100 188 88 142 92 82 75 124 109 73 81 72 116 166 89 106 230 85 120 85 86 151 73 98 102 61 327 135 61 172 114 135 79 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 357 255 609 897 2498 256 2012 403 794 469 463 1531 707 230 1069 232 377 351 492 866 755 88 378 858 536 832 249 349 158 403 393 563 379 754 201 1008 1243 138 558 832 631 444 663 620 529 1023 199 558 504 520 491 700 596 452 456 389 376 285 587 1650 1694 2557 351 245 532 876 596 160 273 520 483 1318 601 529 726 136 386 566 267 703 558 77 955 871 200 324 461 311 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 235 322 233 398 354 702 423 583 841 508 712 420 431 284 365 343 481 187 1074 451 366 425 436 221 576 786 450 350 371 555 1197 716 743 596 351 694 546 228 459 324 482 901 868 527 749 597 301 416 485 362 387 463 671 593 421 511 452 329 878 552 287 289 125 986 833 458 858 102 388 682 376 167 563 251 1273 333 501 306 512 214 521 228 406 438 274 795 863 220 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 254 297 809 334 78 185 172 119 864 266 234 102 249 468 442 312 118 125 86 96 159 187 195 1041 84 93 194 522 227 289 216 125 98 81 368 226 191 355 72 326 143 276 127 135 180 138 110 76 370 420 107 70 300 389 210 180 608 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 281 173 361 870 1072 378 2186 390 951 1592 408 1132 99 139 137 554 124 151 974 74 481 1255 634 525 1313 1144 64 238 617 1060 1200 214 92 1726 144 644 1648 676 1448 68 91 99 525 1261 74 66 621 331 54 579 1658 55 73 1146 328 100 145 123 82 53 69 103 113 631 247 101 696 517 672 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 3821 4189 5237 7901 1671 2712 898 4100 3285 2955 5930 4185 1130 187 3083 581 1052 3621 1963 1812 1246 308 2368 1135 1350 4529 643 4154 2946 659 4221 2338 346 1309 2835 1268 2063 281 1957 1304 4409 2212 168 803 9082 3178 1027 3077 363 3460 1685 1554 3176 7567 308 1594 599 4566 684 1879 843 1520 1473 1939 254 1896 2019 591 4374 4554 4244 998 1113 1138 2532 4750 1695 1534 1709 1721 2189 519 4620 1241 325 6145 7143 5234 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 130 75 71 75 97 94 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 89 279 223 138 164 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 616 124 3324 4148 2142 2614 5223 334 2171 210 5464 6800 3526 3940 3686 637 165 549 3631 5042 4239 2183 648 310 3231 3059 540 83 76 2490 3106 676 1411 1171 1450 4059 206 2880 543 291 777 2192 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 147 98 182 202 151 180 51 161 210 112 170 101 92 90 95 84 200 204 229 87 204 170 112 166 89 217 207 101 89 162 195 103 147 100 85 85 130 149 198 104 89 96 99 157 95 123 173 234 108 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 85 67 60 97 72 57 57 67 62 59 72 129 95 99 76 121 80 87 55 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 67 65 65 55 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 137 133 461 96 1059 3989 825 6130 1721 1139 6479 1789 328 654 266 1311 264 63 482 201 100 329 308 7518 404 7032 3717 587 6074 325 64 344 273 356 991 351 343 574 882 82 129 5156 580 572 4184 2084 1031 399 353 3298 253 260 171 175 510 214 724 1087 345 3012 126 392 278 295 4086 554 1718 599 393 278 2407 168 192 430 600 434 481 116 110 2046 3425 322 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 690 587 1136 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 326 453 224 336 1400 1627 231 1198 88 207 105 54 81 119 646 299 100 603 516 150 431 208 175 69 78 124 803 905 62 206 1749 1314 134 399 162 341 104 1435 164 87 132 88 400 188 92 108 201 1069 177 155 418 55 94 99 183 59 123 1152 1685 54 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 130 85 149 302 177 133 261 152 102 112 115 139 74 86 73 65 110 370 75 270 161 79 320 176 63 63 156 85 114 206 70 318 145 68 253 133 139 104 106 229 203 93 84 150 74 154 213 141 150 108 58 252 144 65 67 74 78 79 199 361 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 386 146 314 24669 32025 24486 38240 2475 1961 29010 7118 15003 1848 352 864 14169 6481 36047 20041 8922 35908 3108 102 1049 1866 16326 17521 3562 3580 33896 29254 10689 3040 1280 1552 26107 3415 404 9784 2435 14765 4970 4050 26503 728 2738 76 700 2809 377 662 1821 24885 37677 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 578 193 416 119 92 111 60 58 72 69 221 200 141 85 72 62 124 100 115 109 64 113 81 308 800 97 92 58 80 83 578 75 85 60 64 74 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 52 63 74 70 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 245 366 204 227 672 2227 155 1930 2047 2637 1986 920 811 73 1098 796 1017 656 2690 978 1132 181 264 571 873 2350 824 1892 2139 628 2396 9155 71 783 685 1510 455 100 1172 1241 772 2155 1004 3278 809 1051 3824 3550 842 567 559 2473 68 7915 461 635 958 488 153 393 771 1301 156 1164 5242 90 6169 948 639 183 1708 966 5285 668 8436 1760 969 680 238 160 444 511 80 2930 2827 1055 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 66 71 71 89 56 65 61 57 89 50 86 73 66 64 74 78 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 98 119 168 69 116 58 64 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 2990 4027 1861 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 123 109 8000 10794 2236 4693 9967 763 276 1026 335 729 521 175 215 80 226 246 5694 324 12046 11246 606 10611 280 219 259 440 302 356 282 595 621 4506 185 788 8219 4815 1053 78 409 3304 141 134 122 179 460 6580 399 122 187 10379 1066 1207 554 556 3986 233 100 559 978 215 698 119 2850 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 174 131 158 251 109 424 217 142 225 168 198 96 207 68 84 156 140 96 98 127 138 262 128 90 114 438 99 111 95 73 153 193 58 122 119 215 104 96 79 124 222 165 95 151 90 113 222 154 71 109 147 176 73 73 99 97 152 87 112 143 182 149 113 129 92 65 119 127 109 124 119 208 137 92 163 157 138 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 79 64 88 132 132 245 198 135 116 230 81 177 67 131 132 119 65 96 266 211 159 271 164 72 98 117 103 74 147 138 67 163 179 106 181 53 181 81 68 115 150 69 85 117 90 75 106 116 119 114 181 136 87 155 78 86 123 168 58 116 136 202 94 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 180 99 95 160 100 536 243 238 131 233 251 87 84 91 103 88 75 405 58 145 93 512 196 63 142 135 254 150 267 175 104 216 239 201 359 81 132 58 104 94 104 116 241 150 242 81 106 122 94 88 75 116 94 70 56 295 404 123 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 121 105 79 69 2581 338 61 2205 160 263 174 210 103 108 67 94 157 69 84 100 137 312 244 150 366 134 199 145 102 428 438 93 118 115 173 158 94 199 92 624 126 133 91 271 189 240 106 137 181 129 136 92 133 189 178 137 211 110 283 173 1867 2835 57 496 387 129 306 407 177 279 161 1594 97 82 358 133 73 332 111 89 179 252 725 170 58 741 261 115 160 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 78 66 160 65 76 64 191 64 176 123 61 109 149 77 139 204 67 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 946 799 1206 1521 256 1096 199 178 1163 902 998 930 78 120 1868 711 605 1416 344 812 687 1157 1128 894 1173 479 756 675 1812 323 1507 1200 485 1684 1172 701 675 402 898 1245 910 912 719 1350 1538 279 613 1679 1483 519 1300 1101 1182 703 709 127 1100 1228 742 822 364 1047 70 448 959 175 260 958 856 766 1050 811 1503 1199 1070 1175 150 856 789 873 808 120 968 995 815 1083 603 1233 1130 654 1312 1165 1734 936 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 940 687 734 1125 530 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 86 128 93 79 82 94 84 140 94 107 134 112 59 110 209 92 160 65 108 55 127 60 100 70 72 62 67 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 2575 1202 71 91 88 236 67 51 158 101 102 64 88 61 67 87 71 184 163 71 172 58 63 93 788 2033 103 55 100 152 942 89 277 95 76 73 69 65 122 188 88 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 80 76 124 367 266 258 336 245 253 152 150 138 125 72 89 248 130 106 105 346 340 249 63 334 275 62 133 68 64 57 202 292 308 117 253 56 186 163 285 197 90 63 86 275 358 119 127 81 254 108 253 239 236 202 100 96 124 74 188 78 110 117 114 72 62 218 319 104 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 61 684 1369 873 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 183 182 191 354 493 410 372 351 470 475 240 71 438 107 105 116 414 353 239 142 95 243 209 555 112 545 432 206 483 416 89 178 88 152 375 145 291 224 492 542 75 109 588 481 159 344 184 320 252 99 395 544 108 299 143 190 113 299 175 185 112 168 350 206 444 630 403 180 165 245 180 272 125 309 299 133 182 198 253 231 492 735 178 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 111 273 145 172 117 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 105 220 219 218 2799 192 2117 434 485 403 766 287 138 155 246 179 352 252 250 162 233 133 149 128 606 65 332 145 164 526 297 163 382 167 284 170 242 211 265 394 278 311 194 508 311 153 569 196 311 303 297 248 479 253 120 86 428 161 229 1710 2761 135 157 294 256 95 410 452 219 348 1362 258 250 806 333 106 262 286 242 142 223 243 135 297 424 735 378 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 815 337 1131 1228 249 270 257 289 599 1266 835 407 981 464 675 367 415 303 321 607 436 746 761 416 422 349 165 644 449 358 499 696 381 708 1192 725 673 980 452 293 779 410 335 1307 691 257 349 244 419 785 72 557 294 566 171 460 389 84 660 1004 85 328 241 835 795 198 988 222 395 218 534 528 604 302 122 242 607 284 469 706 909 911 732 1158 300 425 355 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 78 141 217 98 356 127 78 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 81 68 81 82 123 83 80 131 194 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 3265 4896 2336 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 74 89 67 53 79 68 63 72 98 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 424 301 662 364 52 765 99 97 70 341 153 185 87 68 74 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 445 483 605 823 23595 453 15719 1024 531 426 107 423 239 334 192 381 298 327 387 306 128 242 249 133 787 170 826 458 210 1054 403 158 229 216 301 379 114 225 163 483 360 152 164 241 360 329 432 134 422 79 268 397 292 185 229 90 467 192 375 14641 23918 231 164 182 346 218 263 250 513 364 14706 296 257 371 389 189 228 283 351 387 186 827 196 176 334 473 529 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 1067 314 67 1419 768 177 815 66 271 146 1113 283 353 271 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 824 121 1393 642 358 471 136 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 19382 9418 36596 30301 7273 8890 5688 6990 21603 9905 7682 59209 34086 14313 47448 15325 25517 7302 42471 48023 39046 6706 19937 38611 33982 17723 15239 13466 6646 23444 15256 41597 22829 44775 8171 46380 50625 2761 37662 44447 15961 37797 29191 54496 7632 53938 24418 16927 22933 21962 14123 48040 16815 6062 24493 44501 19425 8913 20771 40190 3907 9533 45258 7484 26438 46383 54770 4903 4722 21113 9791 5090 52644 39145 20738 7999 40481 50047 13883 49904 11396 4383 36015 27380 8159 6518 4941 7109 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 18716 60963 32603 36566 447 37652 526 36297 40989 41130 35025 43926 28679 1152 28383 15643 29887 53885 53675 52663 40239 54285 13708 24273 16796 35473 13389 36120 35371 26476 34844 49622 2503 23642 53388 19280 30283 54501 28111 26899 35364 52475 3103 44249 36715 45239 23105 36595 1901 53560 41706 23257 41801 35588 2044 61138 11421 54080 20900 23062 163 449 45083 41170 2076 19388 55105 56933 41466 37028 34566 299 55845 18775 40483 55336 60993 24864 49919 52300 8751 64890 22316 18817 64521 36029 34065 41610 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 64 134 61 28872 30725 150 169 100 290 32970 41255 27545 30278 71 110 110 20599 87 183 33358 223 150 29793 130 90 58 146 111 162 21943 80 91 347 112 61 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 50 116 78 195 65 190 69 62 72 53 98 143 98 112 64 65 58 132 94 78 86 86 80 106 100 83 87 75 60 86 87 131 107 54 75 56 118 71 68 88 72 59 68 87 59 62 68 109 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 1210 474 55 162 792 74 415 56 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 690 490 700 779 2428 366 1220 1269 1102 1349 727 1125 590 233 666 169 594 286 833 837 784 714 385 373 358 2939 212 827 470 169 1739 2038 466 445 226 299 773 414 466 372 1086 1290 414 729 1010 843 379 1250 454 1821 468 408 1032 1232 525 771 243 849 107 386 528 1592 1024 171 419 516 879 1334 1020 784 692 886 1173 592 715 612 454 702 360 1046 199 770 651 231 744 1501 2114 614 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 59 51 75 81 76 85 68 148 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 1142 459 2312 1870 3052 532 2513 3421 16734 11395 6699 11203 1694 229 5073 595 1115 522 195 559 443 181 1102 975 3145 17424 527 1154 531 839 3096 590 699 1027 157 1097 2308 124 3406 4466 1637 189 743 696 10390 7807 928 5037 462 14521 954 1091 1863 11951 784 192 678 477 684 1886 2079 3086 377 296 473 1456 367 235 3699 1620 859 1638 732 759 13650 328 126 950 762 845 788 261 1800 1286 454 7714 9632 572 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 64 103 101 151 517 581 206 199 251 271 102 211 68 159 127 436 280 228 173 91 378 93 716 546 104 619 394 115 72 92 200 161 274 545 108 416 250 156 237 141 106 97 258 394 342 73 158 82 120 209 248 135 315 260 355 411 162 132 146 121 337 138 182 284 51 72 103 327 523 159 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 138 260 768 230 2375 277 1887 2294 13277 8803 5932 6813 288 135 2627 144 349 393 71 71 490 78 1781 12914 137 692 322 223 1904 257 296 309 205 176 362 1998 2483 670 264 8542 4093 274 3855 176 11374 615 185 730 8593 375 105 284 158 415 1574 2726 206 201 379 60 172 2643 1126 508 1190 159 11575 148 303 478 71 177 202 438 240 193 5893 7000 348 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 134 103 175 20321 128 17352 202 101 174 199 110 71 146 97 131 90 103 66 297 222 70 248 290 107 73 104 69 151 75 107 153 76 114 124 128 100 198 111 280 165 104 153 102 183 84 14118 23365 167 60 102 122 74 286 186 107 99 10160 177 140 96 94 90 128 179 191 97 122 193 240 85 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 229 631 1120 526 8531 1151 5682 3400 17485 12943 4278 10605 312 207 4165 230 244 587 143 147 116 512 543 381 1931 17808 158 1707 1074 291 2763 673 496 278 219 226 583 486 2773 2193 1602 257 245 111 8537 5639 353 4266 594 15688 556 233 1827 10802 710 140 102 599 154 1321 5883 9330 356 1100 727 568 214 790 3761 1035 1229 3875 188 213 10932 496 127 214 796 208 279 921 624 366 982 8412 9302 639 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 987 168 1068 1448 1214 1632 679 521 9613 9949 1286 119 6802 425 781 331 371 757 462 350 1009 4025 1837 356 1920 1515 521 1852 474 182 521 283 707 1613 4572 5049 1646 449 122 599 9855 8242 751 3123 305 688 1680 383 1180 9164 161 466 454 788 493 1176 1339 1027 191 725 359 164 4610 1831 1524 1589 1028 556 321 242 1203 867 974 431 132 904 647 6961 9868 639 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 171 1503 1960 899 618 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 144 145 137 117 115 69 93 104 77 168 190 103 94 93 116 62 246 67 57 65 117 100 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 139 114 486 123 645 684 145 875 450 2441 583 197 173 163 116 182 69 280 61 756 578 57 172 81 167 171 74 313 250 212 102 82 76 314 1485 121 600 80 659 559 69 426 389 385 210 177 749 295 184 138 67 189 309 424 123 297 95 141 234 161 154 187 160 112 3008 85 142 210 113 100 131 80 94 477 508 181 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 731 522 337 1875 1400 264 1156 473 67 147 1918 54 307 77 307 169 121 965 597 390 1612 146 1126 120 541 833 409 85 413 953 127 61 85 859 962 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 66 74 62 73 56 96 158 140 96 54 65 81 90 66 72 139 58 57 84 117 247 108 74 65 102 60 127 85 55 88 100 75 78 95 102 117 137 67 166 78 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 173 465 342 60 235 56 116 97 117 83 103 83 101 76 66 66 76 958 418 113 160 134 75 111 66 113 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 103 177 303 110 148 169 224 67 99 85 67 74 119 90 111 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 162 746 277 251 4204 255 2361 300 436 325 223 291 168 281 136 306 2378 319 194 128 241 86 588 405 270 65 311 4687 93 109 165 509 98 142 86 583 4301 147 387 288 114 490 362 221 103 481 302 2233 115 2047 67 295 2383 3908 194 161 105 1496 143 218 555 588 1808 211 135 309 675 3051 137 360 318 115 164 198 130 191 255 375 470 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 211 91 51 101 130 593 293 2562 235 56 68 70 209 418 436 119 89 84 125 76 175 123 124 823 184 428 205 70 350 286 221 79 427 108 90 116 102 126 2559 107 212 244 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 104 582 809 176 952 365 1719 956 7153 864 345 167 233 103 312 346 605 1583 1238 142 412 220 373 309 57 221 583 538 87 109 475 2974 155 615 53 1303 941 155 932 823 784 374 202 1586 307 174 183 235 168 468 922 439 146 145 74 60 486 431 159 339 105 107 6938 123 60 245 300 190 116 83 81 875 1052 216 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 66 172 76 113 94 76 68 146 99 65 95 54 57 60 65 98 68 79 119 62 110 62 83 79 79 66 51 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 284 245 809 181 670 144 111 310 367 370 211 177 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 2115 5202 5183 3294 1912 12147 2049 20734 22730 15751 14963 3718 5883 266 2801 2374 3524 7623 13758 3010 2363 3097 2057 1876 1446 32713 1570 21513 13926 4100 22688 17881 973 1801 6802 1864 5354 2774 2898 2463 11103 11012 1090 2057 16504 4637 3486 17941 497 18546 9764 1508 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1422.5000000000 False False 1197 112 2587 1159 1032 2448 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 408 417 1249 560 392 1592 133 337 317 194 1500 340 859 84 147 257 504 708 406 644 418 171 732 540 359 413 316 2520 1624 640 390 372 191 395 813 262 569 267 144 442 363 377 262 813 1739 267 347 586 87 218 1006 608 422 341 228 559 535 446 608 514 106 296 667 1740 267 266 981 231 384 792 514 121 1027 288 522 511 700 571 394 549 548 511 676 499 195 282 371 622 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 605 827 790 870 111 282 103 524 435 360 667 331 697 246 238 384 814 1230 662 617 226 299 568 156 865 248 490 238 337 641 1163 235 444 313 639 293 167 300 557 1340 661 569 305 486 778 60 436 510 252 546 423 90 1047 254 705 354 508 103 134 749 147 81 399 1321 282 551 575 569 928 353 532 685 982 456 404 642 387 701 816 376 307 416 814 867 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 81 213 89 88 72 61 60 81 52 236 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 422 392 584 659 133 657 109 788 1442 1173 702 916 442 81 564 172 395 397 1044 1317 915 237 279 468 317 2272 219 974 596 285 894 1070 188 516 230 647 872 242 441 362 785 1324 184 697 882 818 347 1411 220 1157 423 600 684 821 252 738 222 507 252 646 100 990 362 233 715 984 520 566 901 825 875 607 1055 384 798 693 502 1236 281 394 524 438 378 664 1042 513 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 8794 20478 8539 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 186 71 70 363 485 359 314 775 74 77 73 238 305 85 169 511 677 412 69 508 304 384 132 449 276 90 693 72 59 402 294 424 361 561 228 277 57 75 461 294 315 303 383 450 108 408 281 271 307 81 224 65 167 350 590 353 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 10117 10980 10194 14260 5954 9996 3867 12914 9465 7306 7396 7599 5230 473 6844 4272 4759 8178 25729 15476 11788 3294 4116 9987 1893 19602 2669 14926 7733 3721 16499 24798 756 2925 3262 4840 15340 4437 3470 2597 12548 34380 677 7873 9444 6651 5945 10299 1623 7873 4538 3552 11830 8030 1174 14967 2363 11112 3587 9272 3483 5737 9221 3585 1198 5127 18935 4740 10350 11789 13057 2603 8116 4973 4573 9663 16683 4268 7115 16827 3764 9999 11474 6460 5158 8364 15280 9963 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 66 116 63 137 54 107 77 70 1007 129 88 69 74 56 84 204 71 120 91 97 1985 134 110 84 116 1007 74 61 164 961 76 118 96 189 116 1916 184 65 60 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 70 71 71 83 105 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 80 223 55 98 75 58 95 94 77 57 63 62 82 131 325 115 64 72 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 205 105 238 245 91 174 84 228 232 158 162 293 68 214 70 142 95 199 233 213 93 120 113 354 145 287 192 89 278 226 105 60 138 254 130 97 202 226 131 176 185 121 208 180 100 132 176 180 176 147 134 184 97 195 78 159 218 79 141 211 167 208 147 255 100 172 152 149 232 109 65 237 119 89 149 204 103 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 84 65 88 149 117 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 133 206 560 394 932 257 255 938 219 261 191 482 67 82 395 166 79 205 104 427 317 245 179 262 147 424 101 245 550 310 442 150 294 417 261 201 295 383 154 506 166 161 348 370 474 246 390 420 446 302 348 111 239 291 496 188 250 210 207 264 301 332 207 312 280 654 633 361 258 120 291 227 243 140 425 208 431 406 162 332 155 112 206 327 145 194 233 60 304 347 115 223 446 204 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 102 213 154 129 58 76 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 119 55 65 151 55 158 83 66 57 154 135 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 38008 55278 77170 73932 50462 18665 48145 27032 29268 19851 27764 20110 15622 1655 13133 4511 11691 65338 23011 16761 10746 6139 28290 17107 8769 42474 5072 33492 15631 9327 29191 19209 4162 10787 70797 8953 24685 5842 8752 12971 25485 22227 5492 14333 27745 18279 7858 23901 2242 28399 19957 11159 19364 22170 3325 12533 10048 76683 7004 15803 18625 59585 12765 14378 2862 10684 16013 17057 13146 24351 17772 48563 15561 7960 25951 75240 12046 12706 16072 15264 35957 7017 56252 13393 22356 20323 29340 74606 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 128 134 182 203 490 77 270 433 311 308 240 307 121 190 126 133 151 145 118 68 71 64 113 542 170 73 425 239 123 146 165 78 131 149 209 152 112 313 275 86 359 309 105 116 172 296 107 217 113 81 526 102 130 90 168 251 108 165 215 155 133 270 149 116 129 139 135 62 182 179 76 164 260 464 159 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 233 199 167 343 154 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 51 58 78 55 109 54 181 65 70 65 57 89 70 55 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 74 88 76 65 73 53 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 63 103 66 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 64 119 115 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 113 91 236 378 180 648 147 1028 1645 1377 1064 580 223 487 114 352 174 1448 1088 850 91 285 263 2540 141 1176 689 260 1052 1345 1009 165 939 198 297 383 675 1559 1082 1121 571 204 1775 1385 402 1164 610 964 1075 154 225 240 342 167 311 925 630 924 1252 597 564 584 131 1284 908 1601 151 1059 1105 438 1112 122 259 121 823 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 6815 5204 13133 20070 10389 18310 74378 62609 22224 8986 6064 7593 1699 5214 10443 65095 50497 35270 5734 9419 3942 85791 1943 20625 11362 3219 17858 61159 46626 9091 40321 2638 3918 5902 28905 74576 48823 19484 8940 2947 78326 59490 9440 48191 27441 17257 47787 4222 12667 3131 13462 40174 9239 37009 59805 10067 16405 19478 60220 37426 68862 8437 47635 49432 20368 50561 6150 14037 1412 12991 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 135 60 76 111 95 72 105 122 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 89 303 235 186 157 876 417 53 351 82 207 151 110 186 233 247 182 243 234 103 85 76 223 261 128 257 109 765 445 187 129 83 91 108 508 123 67 98 132 91 192 367 123 88 137 98 156 103 76 82 159 532 853 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 131 71 73 116 93 98 55 60 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 166 251 193 176 288 138 105 92 96 96 80 363 311 193 64 270 69 115 88 72 78 75 129 73 273 131 246 136 87 132 80 254 72 153 105 96 168 101 76 97 115 180 81 123 100 212 320 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 143 111 69 69 157 124 104 317 154 143 58 139 113 108 69 103 59 162 78 216 101 79 160 88 52 101 66 77 120 61 57 116 118 164 94 126 283 178 70 116 85 92 110 96 261 89 92 91 69 82 88 89 71 67 165 121 98 93 86 141 61 70 79 64 97 90 66 89 182 341 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 171 278 231 176 408 186 74 162 50 101 178 144 104 90 361 282 203 69 284 189 144 116 65 92 137 100 203 124 363 133 233 185 167 162 90 318 157 52 102 142 124 183 195 117 75 192 111 211 149 142 147 235 377 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 94 150 91 65 253 98 71 162 86 128 154 260 53 144 85 60 85 78 122 53 209 108 97 64 65 57 162 74 115 96 78 92 64 72 74 140 233 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 849 648 1042 1883 666 835 455 393 946 1597 1307 1092 995 975 143 1097 264 671 1171 3029 2309 1579 164 647 619 650 2041 550 1011 851 493 1142 3680 468 948 838 947 908 399 557 729 1504 2743 536 1729 1206 980 520 1799 146 1300 807 957 248 1338 1098 480 2727 519 1130 224 556 644 559 661 1727 756 337 1077 3383 452 936 1504 1016 233 2410 842 1563 742 2634 1212 730 2344 555 217 1243 707 271 997 1272 1208 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 331 115 83 1854 69 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 194 277 99 84 298 141 96 67 154 261 169 251 55 70 75 76 334 245 116 97 85 259 201 136 158 90 73 109 52 230 255 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 107 124 87 407 585 248 220 215 131 106 94 60 188 128 199 156 100 56 116 62 363 104 659 449 159 575 225 88 71 72 183 77 268 227 100 223 94 121 233 202 202 120 261 191 144 86 127 108 164 141 371 90 180 124 141 219 238 121 75 227 88 186 124 178 139 75 87 105 81 149 256 156 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 54 151 112 200 45412 145 57920 50197 42188 56744 45176 14351 39806 6789 24309 81 35743 24287 16669 92 72 6077 20488 60261 8184 57638 48279 14188 55990 33319 95 24899 68 22988 15275 20584 31934 27572 39724 129 21480 57454 44240 12873 56029 80 38897 22771 27869 20256 56967 96 24412 4974 93 14086 12670 110 173 19177 40217 132 20063 28660 129 48913 33887 27202 108 30177 20961 47792 93 25101 28047 10399 23827 121 106 7813 100 56459 53959 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 733 1332 947 742 9667 3816 237 3416 128 380 541 375 278 99 1578 1734 187 1595 923 270 1332 521 416 390 201 1615 2442 421 664 340 8434 3966 223 1060 648 402 446 336 7047 419 94 253 174 299 674 367 460 4320 504 433 451 389 833 385 450 190 358 94 5913 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 64 566 411 380 653 265 81 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 66 152 83 58 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 503 387 333 577 209 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 364 100 214 217 168 100 237 136 52 119 88 142 107 66 108 185 156 81 57 215 89 92 63 65 76 101 128 79 269 139 142 102 63 88 79 250 93 86 235 364 142 68 101 127 97 65 149 68 100 154 78 63 75 213 284 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 683 669 2068 1761 1047 1464 1570 1325 4751 2418 1681 757 1653 258 1030 1361 2291 2262 1450 990 1153 838 1302 2949 438 2596 1022 581 2152 2016 1324 1088 804 995 1876 1112 1105 2362 2276 2179 1997 2544 3111 2429 524 1990 856 1095 1846 1051 1574 2820 1276 1701 824 868 799 1703 1214 800 1640 706 2388 1273 3181 3346 1838 2540 730 1834 901 1213 1456 1473 1903 873 1563 1251 1056 1245 2589 4295 1170 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 738 316 1610 562 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 85 64 76 95 87 85 70 73 65 78 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 181 1227 4406 2137 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 78 117 60 220 374 193 208 344 140 104 134 64 130 109 267 219 137 79 295 71 448 234 124 375 292 87 96 125 81 93 152 334 156 307 126 92 190 155 103 103 179 296 144 107 78 97 205 209 73 233 189 161 168 216 88 186 229 126 114 220 74 69 86 233 352 152 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 531 466 1239 455 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 96 120 270 206 358 67 426 121 115 110 161 81 68 109 145 119 127 101 120 68 60 254 133 120 131 116 83 103 71 60 81 99 102 186 171 109 157 94 59 62 168 172 96 152 98 143 510 92 78 89 125 92 184 118 207 101 150 72 91 93 78 131 83 200 126 192 155 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 264 230 231 411 154 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 385 120 517 58 241 118 81 70 55 97 62 64 455 65 153 75 190 66 175 65 71 80 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 1632 5047 2211 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 60 53 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 96 122 123 58 87 88 93 106 61 68 89 66 153 140 75 100 82 95 272 149 136 70 70 61 95 79 85 174 196 59 71 61 86 59 142 68 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 87 316 115 166 218 56 110 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 72 141 345 161 148 52 329 53 234 243 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 95 130 84 141 132 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 145 56 68 59 275 183 76 73 98 179 74 217 67 66 64 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 55 86 74 230 120 56 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 132 165 138 300 177 283 53 243 59 127 181 209 133 170 101 186 201 141 189 249 144 117 163 110 376 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 56 68 108 66 131 61 80 76 89 91 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 468 337 861 747 69 440 263 222 223 290 339 296 100 260 389 90 156 89 118 357 237 129 399 107 158 86 141 494 179 158 217 159 252 565 108 160 157 704 153 108 245 326 213 209 142 249 227 209 481 292 139 70 119 492 95 387 155 173 314 92 209 202 478 533 185 218 216 387 86 280 326 142 159 279 670 143 115 264 326 576 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 99 76 94 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 196 168 158 249 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 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 18960 36070 53643 45688 6413 58729 4171 57352 66968 64361 63936 54256 28812 5770 41483 10539 39619 53556 55765 39020 22042 38101 28814 16679 22819 45871 12358 51267 61187 22894 54658 46791 16544 27078 52328 21311 43648 39071 21012 36424 56235 43333 21866 25018 65235 50026 20231 62571 9527 61979 52436 36510 50836 63321 13456 61130 18004 61193 17168 27903 4184 9207 31059 53356 12266 31286 47117 59291 49864 61336 57523 3122 38359 20914 63150 44224 48423 35186 43946 33722 15904 52686 39518 22794 62552 56085 61517 53039 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 52156 34062 42649 49734 34968 27814 37020 38535 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 265 181 99 70 255 92 161 87 229 126 75 343 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 141 200 75 150 354 211 66 70 199 67 154 174 103 149 84 84 147 108 104 141 219 107 144 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 107 121 425 213 232 120 101 870 71 90 387 221 131 115 888 185 108 514 561 65 180 721 123 168 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 81 120 64 173 97 63 57 228 184 97 313 331 91 186 219 89 103 174 89 77 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 51 95 73 57 74 61 64 251 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 65 206 284 277 417 214 451 93 96 476 145 205 308 271 193 227 171 341 272 195 408 396 201 177 329 217 515 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 1364 80 70 57 51 1071 4363 1636 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 80 131 117 3687 145 2312 326 407 333 99 105 67 84 69 146 272 163 95 68 112 641 52 383 229 326 215 106 115 146 118 112 77 60 182 247 155 115 103 58 348 70 313 117 121 126 81 103 194 178 2371 6325 106 155 96 129 234 206 54 171 213 1962 120 100 416 130 202 161 97 115 130 94 141 105 179 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 137 52 86 85 53 58 697 231 91 61 126 82 78 271 74 276 76 685 68 617 184 75 102 67 237 268 63 85 69 113 178 403 530 109 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 139 58 120 125 58 61 69 93 179 55 83 93 103 60 74 105 105 97 92 111 129 118 67 102 100 117 80 127 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 469 315 282 1086 399 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 53 99 68 83 109 66 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 63 64 60 55 65 78 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 81 104 66 65 58 81 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 68 76 65 75 62 83 56 69 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 99 118 191 318 142 290 408 93 142 289 267 139 147 168 306 252 150 356 361 133 115 380 174 493 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 673 718 1931 624 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 60 219 388 63 206 322 78 640 107 74 85 378 121 191 356 128 286 270 189 308 222 186 255 248 184 216 365 197 348 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 2522 11203 3797 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 98 116 89 56 59 135 104 78 193 72 58 65 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 807 454 449 1898 650 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 136 140 104 147 68 93 127 91 261 112 60 72 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 56 65 76 51 64 71 81 111 93 110 69 84 76 61 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 62 105 71 64 111 85 72 64 74 67 68 91 53 88 66 91 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 61 171 412 63 200 57 65 89 79 186 79 74 133 158 102 158 217 162 62 436 270 84 123 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 187 62 193 311 260 71 116 181 100 122 131 107 187 165 139 162 197 171 99 285 164 271 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 148 132 67 59 167 74 65 89 56 81 81 63 68 99 92 126 62 149 68 59 54 60 76 79 62 85 110 155 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 89 50 80 194 64 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 96 109 135 53 58 86 92 56 169 84 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 238 110 211 118 71 117 74 88 109 145 339 121 63 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 257 129 124 80 283 351 69 95 168 57 132 102 348 121 161 166 81 138 188 220 65 85 77 137 111 56 239 131 264 251 225 210 260 77 134 95 100 64 219 176 134 87 209 162 87 132 324 168 182 117 287 64 69 93 145 119 337 130 113 77 86 281 172 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 592 193 239 958 374 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 70 416 229 2116 66 495 308 85 155 1190 319 102 120 126 85 351 450 62 96 295 467 166 185 668 77 73 63 110 113 97 634 59 332 983 139 127 124 80 968 450 121 775 3795 278 105 421 127 508 169 110 1160 374 95 130 186 531 79 524 65 77 402 810 295 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 70 78 85 108 87 109 92 214 72 140 94 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 4874 5405 5962 6073 3998 5801 4682 3274 6095 4896 4331 6774 3720 4811 6829 4999 4296 4864 4825 6250 5089 5303 5118 4518 5039 6000 4634 4621 6860 4974 5934 5091 4470 5611 5248 5648 5346 5577 4704 5962 5074 5062 5225 6160 7575 4925 5890 6940 6037 5038 6333 4730 5645 5132 6471 4827 4697 6270 4427 5274 5504 5660 4713 4760 4182 3628 3417 5654 6305 3960 5159 5984 5472 5007 5468 5920 3249 4575 4306 6230 4712 4750 5678 5229 5059 6110 3602 4755 5032 5052 6559 5280 6759 5334 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 101 96 82 73 70 70 87 66 61 82 140 95 74 73 50 140 66 95 82 137 80 126 79 127 90 155 71 82 74 135 83 70 154 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 2267 4306 3020 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 81 92 133 132 106 60 115 70 117 70 137 71 70 160 137 65 60 106 159 83 124 117 99 239 141 94 57 65 109 63 138 107 101 98 106 187 173 105 59 91 86 160 149 148 73 62 91 162 152 79 130 71 125 85 59 84 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 75 153 55 86 84 69 129 81 58 64 79 72 69 50 63 74 62 150 66 65 83 68 75 87 144 104 53 68 58 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 60 824 61 426 117 108 54 136 75 61 150 129 65 59 54 70 74 72 107 100 67 407 990 79 71 71 99 469 74 69 65 51 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 95 208 161 196 100 224 114 66 67 96 210 233 115 135 262 147 222 181 123 95 185 99 113 175 231 163 211 163 128 311 185 212 111 240 219 103 115 108 91 104 233 191 82 178 158 85 179 112 209 174 119 79 149 81 260 81 175 345 253 130 272 123 161 326 137 95 120 119 155 200 94 96 84 188 120 136 135 173 204 88 140 248 136 92 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 87 56 195 184 56 181 236 259 142 56 58 93 76 132 65 328 142 186 57 213 99 154 63 84 278 177 151 130 70 135 140 115 130 169 150 72 109 120 280 104 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 136 105 205 66 235 338 248 276 268 158 126 136 188 130 201 80 115 182 288 133 99 275 78 195 249 165 101 104 96 433 71 166 87 75 183 105 98 95 207 228 180 123 226 124 87 242 81 162 471 143 106 175 136 264 224 87 198 212 56 197 161 69 127 275 124 124 53 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 79 85 134 89 77 58 157 96 137 105 97 82 53 244 79 58 116 66 61 73 86 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 667 8271 10756 10998 15299 4132 553 13083 248 15896 12702 9910 10087 15314 870 225 1294 14782 5067 9132 9226 1527 1048 5809 10723 423 6640 14046 394 2096 1577 2585 13772 285 14534 1031 476 829 2309 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 1080 100 2114 1655 437 525 508 231 375 1334 1907 469 1203 686 1304 288 148 841 523 677 1668 702 765 763 583 501 1095 655 362 782 1054 364 1020 1987 716 1021 1425 175 1104 628 242 1204 1381 456 771 1019 1698 1305 1549 382 1056 272 842 153 742 1708 770 390 1067 1278 216 192 614 1556 924 1179 581 173 186 1438 860 1095 601 1343 985 208 152 184 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 93 69 77 291 787 79 98 314 108 77 119 274 101 549 565 625 170 160 77 161 51 183 74 167 94 574 159 166 245 346 118 242 110 81 709 153 283 313 74 109 97 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 1759 2473 1775 1104 3155 2892 5497 789 1522 1762 1444 909 877 474 717 630 555 1545 782 329 741 376 632 636 770 981 551 1050 2914 541 1394 3556 658 449 2749 561 580 960 1161 1210 1172 784 768 497 1161 514 670 1090 737 2509 1905 470 1370 1164 633 2133 622 1555 423 860 2557 4996 959 2190 936 859 2224 310 1903 1148 866 5027 919 679 1909 2530 2304 1008 1344 548 1327 1175 1622 573 675 1452 721 1943 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 1826 9427 3923 3015 1107 18933 630 25140 11535 14441 16512 6157 2635 818 4856 1872 5227 9323 14121 6191 3290 6119 1327 2676 2599 19854 2152 27362 20488 4289 24084 14519 1031 2709 8289 1882 5235 5401 3293 4367 8170 19481 1730 2718 17497 5445 3104 14979 1253 7894 7518 3465 8751 13257 898 11778 1768 11859 3570 3248 421 987 5606 18026 1496 2193 11037 8976 9085 10169 11302 574 3818 2139 11873 9245 16308 2245 7826 6074 1331 6357 2688 1714 9119 11738 20074 12450 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 976 917 1695 1765 4758 784 1159 2591 1219 1157 756 1289 795 899 1715 1068 913 1323 976 1626 884 1065 1287 1030 725 1460 1030 990 1429 1211 1353 800 1354 995 764 1427 1348 969 1036 1667 763 1071 1143 1581 1374 1573 1478 1169 1707 995 1191 874 889 1034 1638 955 1107 1233 1030 768 1398 1258 927 1547 1264 2930 5657 1247 939 1109 1228 865 1326 754 1078 1391 3873 1216 921 1035 803 826 856 1334 940 1484 970 758 1168 1235 1122 1063 1298 975 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 158 216 96 220 119 177 97 369 336 671 65 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 76 85 134 122 64 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 210 141 188 203 108 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 62 92 85 66 107 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 1275 207 74 2435 3916 392 124 1439 489 665 1531 893 65 266 509 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 656 62 210 4662 6872 8448 4354 2767 135 270 8501 90 65 220 11007 6753 4589 6718 7273 104 68 505 326 75 1154 9294 138 119 3453 70 8890 147 6068 1182 697 2977 83 7386 507 229 3832 351 9760 513 1829 1034 1502 109 67 7257 108 5772 70 844 65 672 517 2717 1400 731 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 71 86 2724 327 1654 144 151 218 101 59 71 227 228 194 175 230 213 74 66 200 116 66 175 161 62 72 113 116 78 1187 1997 179 188 138 72 89 1471 188 204 53 68 71 62 77 105 147 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 72 56 72 62 77 62 54 69 56 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 61 65 69 77 54 56 60 74 55 59 72 56 74 67 72 71 68 53 67 62 52 58 52 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 63 59 94 61 80 91 59 52 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 685 438 289 472 432 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 525 377 430 469 131 74 87 60 164 72 102 138 198 113 101 86 171 364 78 191 351 57 293 122 114 203 112 121 195 150 99 217 462 247 191 95 118 59 114 141 173 67 175 114 156 78 118 69 171 73 176 132 74 274 137 103 130 81 145 150 232 153 53 86 325 120 193 381 109 162 95 142 677 766 159 57 246 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 90 953 562 2720 285 120 222 138 73 143 192 51 89 66 79 225 301 709 323 396 135 59 134 59 79 75 271 127 83 134 185 100 65 132 187 70 110 4420 70 292 213 197 352 119 79 2516 109 86 188 126 304 246 63 119 80 126 114 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 77 206 133 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 68 177 66 196 61 52 116 94 59 71 62 58 64 126 92 95 59 64 130 116 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 58 76 83 64 60 62 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 144 129 213 285 250 203 235 129 185 381 253 273 190 471 94 240 618 523 133 268 191 239 216 338 151 288 230 138 469 106 368 388 211 198 224 134 559 169 333 265 195 144 354 560 199 221 174 167 95 350 313 607 203 354 212 120 327 228 683 377 171 65 114 509 177 664 158 168 199 143 176 138 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 56 57 109 196 113 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 156 108 183 225 319 258 205 126 219 261 290 284 169 393 144 178 563 473 110 246 185 329 199 376 257 257 278 246 357 129 345 265 161 231 241 130 341 177 202 309 228 201 328 389 186 213 175 153 121 256 283 470 247 426 222 154 315 185 639 354 212 76 118 458 124 517 117 162 179 195 215 123 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 90 113 60 93 74 87 61 69 86 64 82 72 89 74 99 88 66 204 87 89 85 95 97 69 137 73 89 67 66 60 106 67 88 140 68 105 100 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 628 349 1535 1413 356 435 219 750 1712 751 413 1233 1443 367 1362 425 583 610 202 1373 1171 64 427 839 867 1990 520 827 662 512 1208 588 478 1551 478 891 1770 99 797 953 1253 290 614 768 575 1581 323 1175 402 1340 1272 1230 809 655 574 547 764 515 723 989 137 330 1120 465 560 936 581 110 385 1334 1035 185 1402 1157 1379 359 511 1429 987 1497 438 121 1099 693 63 514 457 544 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 161 164 189 220 269 167 104 163 283 244 215 196 101 101 159 124 53 159 131 79 152 123 110 162 117 89 158 89 321 100 249 165 118 231 127 80 168 78 117 124 151 190 256 208 115 124 200 134 126 214 117 125 165 107 108 193 167 100 132 81 146 90 84 149 402 203 56 136 87 179 140 154 116 92 112 129 95 153 141 79 105 129 155 129 107 114 175 122 121 173 195 142 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 5114 1680 5557 5741 110 537 96 534 1678 1247 108 218 327 185 121 263 2818 1396 880 730 1588 185 105 2476 123 667 394 152 686 1226 128 509 1941 507 214 113 155 380 1142 74 1197 129 212 193 2719 1172 181 516 297 121 1221 106 2093 183 322 134 113 512 342 428 1784 74 97 339 480 71 1145 441 1509 1397 1047 611 173 955 2454 4037 149 68 91 133 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 2764 621 5409 4301 973 1791 602 1913 1637 718 1297 6851 3713 1038 4903 2442 6290 592 680 2864 2746 155 2306 3096 4312 1177 3043 2070 1030 4816 3213 1092 1869 2669 898 2310 5334 96 4123 4945 2871 683 2629 2549 1478 5692 4561 996 1378 1798 2811 2657 2298 1655 1448 946 2418 593 3920 4070 629 998 3117 1612 1767 2984 1418 122 452 1926 1789 630 3662 2062 1351 403 723 2557 1597 2832 1889 162 4088 3405 194 1217 825 624 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 87 56 66 66 62 71 76 71 57 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 72 57 128 78 76 91 58 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 65 310 368 184 703 222 325 209 364 185 416 97 419 326 193 159 376 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 128 131 69 243 255 60 205 109 171 233 125 343 220 255 179 247 175 186 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 291 192 55 57 144 74 129 71 122 88 67 94 66 63 244 69 95 144 169 86 65 120 61 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 113 198 239 237 97 125 71 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 438 364 492 287 11514 530 5523 821 285 255 333 713 127 61 173 481 121 145 86 176 255 305 111 281 586 116 257 271 254 79 57 543 262 134 246 219 387 185 131 369 202 433 156 566 275 250 298 496 264 525 435 77 78 75 121 52 325 3288 8604 88 153 356 310 118 299 100 270 593 4225 189 96 155 58 114 245 318 179 191 316 168 138 237 452 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 341 313 915 835 947 1489 1247 621 881 1419 706 298 903 377 833 388 534 1448 798 185 273 493 573 2193 458 1868 1022 536 1833 850 420 1124 458 744 1136 153 590 804 970 790 536 902 972 1375 392 1181 396 980 721 1219 607 857 508 751 348 508 643 553 1087 749 463 785 786 316 536 655 851 1050 808 1122 316 782 964 560 1647 212 212 594 374 146 665 868 440 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 64 61 294 267 109 56 57 205 90 127 119 76 66 112 60 112 69 61 99 116 129 77 131 78 97 66 81 129 67 85 74 98 90 63 66 221 183 313 93 124 65 62 157 75 94 70 59 114 80 59 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 97 145 104 175 753 268 479 243 374 201 264 200 165 87 121 121 177 90 447 224 201 119 172 66 212 331 203 166 149 232 455 329 118 226 151 254 226 101 198 129 164 391 101 224 282 224 150 202 81 163 132 234 250 253 120 209 187 148 363 222 417 726 61 373 155 164 315 133 284 131 369 245 85 516 126 213 119 244 136 218 75 170 204 120 304 323 70 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 159 56 145 76 104 81 56 206 109 71 75 67 54 88 77 61 68 106 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 95 95 217 163 165 108 76 91 112 53 117 134 82 114 134 233 127 62 180 151 60 60 200 131 83 85 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 2436 2545 3213 4961 951 1833 471 2714 2071 1819 3655 2866 764 59 2163 417 778 2219 1254 1089 795 184 1524 684 909 2802 471 2773 1876 513 2772 1513 251 789 1715 788 1349 198 1350 903 2673 1395 98 501 5685 2228 739 1909 267 2083 1010 950 1880 4738 167 1004 374 2715 508 1232 392 851 922 1292 141 1179 1251 420 2725 2767 2718 479 717 728 1554 2958 1014 939 1042 1092 1357 445 2928 672 284 3917 4497 3231 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 105 113 69 66 52 162 53 71 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 185 1024 1285 642 845 1653 121 724 1634 2031 1093 1193 1146 181 65 184 1108 1596 1344 693 238 101 1013 918 194 781 980 210 450 331 482 1251 79 868 157 108 250 670 938 329 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 83 93 284 184 2238 163 3382 1007 723 3699 1039 197 361 159 815 151 289 112 61 231 163 4127 214 4152 2453 375 3700 214 222 183 190 571 218 230 352 596 82 132 3148 341 314 2586 1303 601 276 236 1960 180 171 111 117 294 162 82 174 266 1884 151 234 145 171 2100 411 1156 85 266 245 1348 126 129 230 388 339 325 57 139 1255 2145 201 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 521 806 1111 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 331 300 218 386 369 357 314 65 116 57 157 316 367 434 78 406 88 76 179 230 63 397 312 360 391 94 360 58 58 421 76 91 67 294 150 139 392 92 66 73 278 422 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 90 59 60 82 85 75 79 65 69 68 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 174 57 129 192 8937 226 11442 8755 13949 939 748 10693 2676 5406 657 120 352 5124 2403 13041 7412 3316 12729 1299 414 748 5858 6263 1408 1409 12425 10209 3903 1216 545 615 9467 1307 174 3557 963 532 5361 1913 1702 9874 315 1089 224 262 1052 133 256 740 9330 13370 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 57 141 101 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 6546 288 1511 234 280 310 277 105 120 132 134 128 109 410 132 170 162 337 107 245 284 109 343 1294 99 97 216 160 184 108 304 153 444 121 157 501 437 118 99 372 1090 71 65 143 73 1339 4070 132 204 181 733 845 115 67 1930 252 139 737 97 1163 261 129 106 69 63 384 415 169 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 64 54 63 58 67 74 51 76 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 1097 1578 759 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 130 166 193 9716 12744 2864 5876 12379 882 333 1202 445 900 675 264 289 93 307 323 7349 435 16405 14656 698 12817 393 318 366 539 554 469 349 738 786 5785 238 1021 9945 6116 1267 110 623 4113 158 99 61 100 129 250 546 8405 78 535 178 263 12460 1299 1636 793 654 5063 308 135 631 1195 284 849 150 3315 5091 445 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 97 53 85 105 84 93 57 65 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 406 60 348 57 53 64 70 75 61 109 66 79 55 222 408 77 78 91 54 66 246 81 71 92 173 69 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 181 138 99 97 135 86 119 123 72 53 172 71 190 120 385 131 66 64 258 138 73 55 151 208 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 182 108 199 231 159 136 126 108 119 268 116 62 206 110 117 159 167 129 191 65 126 85 242 228 101 65 107 130 100 88 68 95 193 153 142 103 170 212 94 191 222 76 171 94 169 104 100 152 160 116 135 67 107 150 141 121 134 113 116 178 158 176 157 119 98 95 80 138 145 123 153 101 166 181 113 125 154 184 134 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 57 129 110 52 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 149 70 58 72 66 73 92 58 68 51 270 74 62 146 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 2080 155 86 69 64 58 75 81 97 1197 3394 55 76 1664 63 159 51 52 84 79 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 63 62 58 67 70 66 64 63 72 57 58 60 75 55 59 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 1047 1994 66 1322 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 74 69 85 87 80 86 106 78 177 70 81 84 129 78 76 94 85 82 75 60 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 60 476 74 224 192 106 163 73 63 211 77 167 93 86 98 54 79 147 130 123 68 103 299 156 85 181 99 160 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 68 61 63 679 416 134 130 101 248 76 128 95 63 56 117 154 111 58 71 94 93 100 115 58 236 159 95 82 88 183 77 146 392 549 86 90 154 104 111 328 61 55 256 105 70 71 80 96 120 276 113 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 94 95 172 190 71 105 126 85 205 199 119 118 156 82 95 117 101 68 90 230 71 106 128 123 89 87 116 141 85 139 147 100 154 164 289 215 185 101 83 250 95 122 204 99 111 103 96 84 151 131 135 167 88 83 94 127 149 89 104 315 156 68 370 104 134 67 120 103 224 87 104 122 71 98 143 377 136 119 436 124 143 94 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 58 95 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 1017 1535 784 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 72 93 72 62 65 85 69 70 132 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 107 92 162 165 3475 58 2564 165 91 74 79 77 73 131 93 165 61 65 56 69 60 98 66 65 69 73 63 112 83 2263 3803 56 66 61 2411 68 62 103 81 61 65 143 91 172 59 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 150 183 89 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 95 208 97 74 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 2510 1198 4482 3940 1055 1153 808 1048 2983 1315 957 7597 4515 1814 6209 1971 3217 862 5656 5961 5118 888 2685 4818 4381 2434 1993 1824 890 2986 2041 5049 2938 5838 998 6110 6641 362 4843 5331 2231 4874 3721 7208 989 6600 3033 2146 2901 2844 1798 6207 2248 732 3090 6016 2493 1125 2660 5127 538 1299 5859 985 3368 5777 7231 647 620 2651 1280 660 6545 4958 2371 1000 4829 6378 1828 6430 1385 566 4655 3441 1052 813 652 880 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 3526 12133 6022 6872 551 7576 601 7649 8349 8423 7258 8467 5667 225 5460 2996 5925 10880 10877 10367 7911 10678 2635 4712 3215 7359 2615 7453 7254 5144 7460 9978 502 4494 11592 3736 5804 10699 5471 5286 7264 10607 597 8774 7896 8875 4301 7674 391 9874 8535 4407 9145 7584 434 12189 2142 10766 3997 4495 163 606 8810 7789 426 3725 11099 11866 7738 7496 7220 349 11215 3687 7677 11746 12790 4820 10925 10240 1668 12388 4247 3593 12365 7545 7105 7772 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 7283 6350 5174 6011 5400 6901 4515 7593 63 6753 4280 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 84 62 68 102 80 349 74 69 179 78 86 55 90 80 171 78 68 132 69 132 66 101 62 132 62 128 87 117 84 254 61 84 56 67 76 100 103 67 383 57 98 129 96 120 119 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 440 2136 1123 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 128 68 146 142 4585 66 1516 244 230 267 150 206 96 103 126 75 168 161 156 99 79 93 78 549 157 80 301 408 62 79 155 85 72 207 243 87 179 221 160 71 207 104 326 78 89 164 231 114 140 127 81 477 2818 209 71 112 153 231 200 146 119 1340 193 110 135 103 109 118 80 193 167 96 104 274 377 129 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 58 273 1195 472 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 177 91 410 255 155 544 901 4464 3032 1704 2566 267 68 1134 129 214 137 63 60 192 151 736 4612 89 324 156 153 765 163 151 214 83 196 395 844 962 357 152 116 2736 1801 184 1331 122 3860 217 193 397 3029 122 218 156 127 305 465 180 71 77 76 254 90 75 916 426 211 127 73 127 3542 109 195 204 98 117 88 279 220 133 2094 2483 153 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 73 57 88 72 58 71 95 137 108 86 77 82 81 61 66 61 67 72 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 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 67 221 65 686 71 527 635 3595 2345 1470 1844 90 749 98 78 120 479 3422 57 196 87 68 536 80 93 517 643 207 2298 1119 84 1046 60 3046 161 64 194 2277 108 92 104 463 727 63 54 88 716 314 147 356 2973 70 135 125 67 1616 1861 97 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 54 72 63 78 63 62 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 66 2434 4116 1764 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 989 594 792 1020 498 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 162 274 158 63 192 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 199 140 236 128 1516 91 985 648 3131 2352 781 1907 68 754 106 89 121 81 368 3257 490 151 116 69 116 69 513 421 288 60 1433 1009 63 794 85 2817 105 351 1854 112 116 212 987 1600 136 117 184 701 200 245 684 1954 100 175 81 185 177 105 162 1512 1642 118 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 119 114 164 275 183 265 227 124 87 1584 1583 178 89 1043 106 64 68 85 650 319 296 233 59 265 54 106 162 75 117 199 726 825 252 172 73 1588 1313 71 501 128 280 123 171 1497 109 162 123 77 166 210 287 169 113 123 84 68 759 262 251 121 167 108 308 134 120 111 95 121 99 1096 1619 119 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 91 112 117 114 134 82 465 113 77 149 93 54 282 109 117 102 72 58 79 76 136 82 78 79 56 61 53 564 82 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 71 279 208 74 179 90 264 62 121 59 254 196 109 152 102 115 141 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 63 57 60 69 55 73 61 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 83 114 122 57 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 97 134 143 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 63 52 60 110 65 70 82 83 60 70 55 69 179 57 58 52 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 93 758 582 291 634 537 321 310 286 566 238 377 70 409 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 65 141 57 512 78 65 87 116 56 180 57 97 77 64 112 464 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 99 147 186 75 222 157 995 126 55 60 85 221 184 66 69 65 66 412 75 181 143 137 120 143 58 236 54 79 163 69 68 89 869 52 104 133 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 62 63 54 86 82 63 61 90 77 63 53 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 396 1140 953 666 284 2462 325 4063 4345 3187 2921 772 1180 55 543 486 711 1446 2683 616 493 629 434 464 281 6396 353 3961 2935 784 4286 3357 233 412 1448 403 1077 565 583 481 2245 2416 179 359 3192 800 693 3467 107 3653 2101 325 2713 2522 99 1861 274 1747 535 1028 364 644 2482 87 427 2641 1404 1227 2521 1986 126 693 402 3940 1390 1945 482 1875 449 82 744 453 433 1337 1953 3143 1993 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 364 255 156 469 189 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 170 212 103 187 120 53 148 81 350 68 163 73 53 127 193 319 107 65 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 158 361 142 136 339 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 188 113 315 215 78 64 211 116 56 83 93 69 115 55 112 95 58 341 243 101 75 124 77 78 53 110 252 61 93 134 85 98 76 64 74 80 166 101 241 163 105 73 115 142 79 67 107 73 61 112 77 80 99 82 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 77 126 121 102 93 87 98 82 165 78 62 75 101 60 80 133 69 79 66 162 81 101 85 78 65 64 82 121 100 95 62 194 59 74 119 100 114 84 78 100 101 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 56 102 91 104 100 188 149 119 117 61 73 140 163 109 58 252 127 103 139 60 74 97 77 90 144 115 126 182 150 71 65 104 76 87 122 106 122 51 75 153 110 117 77 134 118 90 69 147 58 71 57 58 114 140 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 1142 2562 996 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 65 62 69 171 74 65 140 58 95 71 81 82 71 158 96 125 53 78 63 59 110 84 66 64 65 54 54 140 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 1143 1299 1178 1739 681 1211 311 1578 1132 969 932 963 654 62 830 522 586 978 3150 1948 1420 409 528 1184 220 2371 356 1814 927 469 1945 3035 125 361 424 591 1897 562 441 324 1530 4111 99 936 1150 828 725 1241 226 966 595 416 1483 967 154 1805 309 1342 485 1106 444 378 1073 423 171 597 2335 599 1292 1453 1561 297 987 658 549 1184 2080 542 819 2061 471 1225 1383 779 627 1046 1779 1219 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 151 55 258 127 102 255 59 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 65 147 105 66 55 80 72 57 72 69 65 66 69 72 60 65 114 72 66 67 72 51 62 79 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 5795 8415 11439 11637 6991 2499 6688 3845 3809 2718 3917 2762 2206 259 1907 623 1570 9969 3172 2351 1474 853 4152 2386 1249 5863 665 4787 2179 1245 4054 2659 589 1499 10461 1258 3304 785 1139 1806 3544 3164 740 1908 3877 2553 1102 3259 308 3766 2736 1624 2644 3011 495 1723 1386 12056 885 2213 2571 8077 1735 1970 423 1413 2152 2397 1868 3310 2507 6809 2107 1050 3606 11405 1654 1747 2141 2141 5215 974 8545 1834 3178 2673 4123 11656 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 673 382 57 83 63 91 101 57 147 85 83 74 84 71 732 58 289 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 53 161 76 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 118 94 73 73 69 76 54 69 75 78 79 63 62 58 75 59 64 59 85 63 67 86 55 70 85 62 54 52 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 113 169 283 233 186 110 81 252 190 130 80 445 217 99 195 270 200 153 58 83 112 272 201 201 101 323 234 75 224 88 171 181 65 61 70 170 112 181 242 101 126 114 200 175 285 204 201 96 178 149 195 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 1109 883 2175 3401 1720 3086 12388 10446 3713 1517 1049 1255 276 872 1762 11294 8491 6054 960 1527 682 15076 338 3420 1879 538 2962 10332 7889 1563 6741 455 642 1023 4817 12342 8081 3197 1458 409 13138 9996 1581 7994 4616 2920 7999 725 2108 550 2228 6771 1577 6113 9918 1733 2776 3244 10187 6150 11499 1380 7869 8211 3363 8412 1018 2370 251 2126 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 51 64 58 308 146 176 68 72 78 95 100 55 91 97 95 81 304 176 61 208 85 58 156 51 63 65 193 302 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 83 238 488 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 68 112 75 62 83 63 76 79 72 71 78 55 55 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 156 128 175 397 36156 259 65 11723 824 560 1172 387 195 199 278 147 286 653 583 366 103 163 100 890 71 647 586 106 698 831 183 181 231 156 115 124 359 639 89 401 449 172 108 555 549 186 208 57 354 498 78 590 97 252 104 150 43378 386 242 246 707 70 686 514 334 1489 534 246 846 190 594 254 222 597 100 277 83 452 747 331 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 6757 8651 7353 6275 9157 6688 2119 5866 964 3557 5041 3469 2365 905 3045 8938 1211 8597 7030 2049 8971 4854 3645 3289 2148 2897 4701 4165 5777 3200 8551 6529 1917 8303 5722 3319 3985 2778 8013 3593 758 2088 1787 2861 5960 2967 4203 7013 4994 3999 4436 3103 7270 3711 4088 1549 3448 1103 8669 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 444 907 118 1685 983 734 3889 1397 246 1034 145 402 564 368 222 113 565 2125 151 1916 1029 174 1655 534 394 349 231 497 821 487 670 326 3500 1249 214 1269 791 388 501 286 3016 405 72 216 131 184 324 743 342 453 1729 599 463 495 351 877 394 460 197 413 137 2102 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 66 132 200 168 128 1611 645 582 125 69 269 299 304 170 59 212 80 65 267 390 73 145 78 1381 658 169 113 66 78 77 1195 56 140 75 74 726 91 84 126 83 141 81 87 78 1005 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 76 108 74 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 164 131 108 215 66 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 107 81 260 236 155 187 188 171 639 311 208 107 207 145 196 332 291 211 96 141 102 170 392 59 350 133 80 297 277 197 167 111 128 278 162 167 336 308 249 263 349 411 301 61 248 109 128 249 153 222 373 169 232 126 113 102 243 156 122 220 114 324 170 454 468 242 304 94 221 94 181 202 186 251 118 210 183 118 166 339 548 148 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 59 298 102 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 452 507 158 604 328 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 115 432 255 594 280 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 64 179 111 68 65 54 89 63 86 98 104 105 59 61 59 64 62 83 102 86 76 76 110 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 2762 5199 7893 6486 984 8615 632 8397 10192 9356 9671 7878 4242 880 6145 1552 5810 7531 8826 5861 3162 5435 4211 2496 3272 7345 1803 7549 9049 3110 8122 6798 2438 3921 7578 3179 6268 5650 3003 5252 8090 6028 3091 3620 9636 7163 2858 9349 1402 9569 7657 5311 7343 9237 1927 8963 2618 9479 2444 4067 650 1291 4613 7591 1836 4480 7124 8275 7090 9193 8608 480 5554 3142 9275 6229 7153 5014 6444 5068 2305 7907 5791 3262 9150 8370 9064 7797 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 8262 5688 6098 7154 4997 3149 5273 5521 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 106 61 212 121 207 58 128 133 162 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 87 82 90 73 77 67 59 74 87 66 101 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 314 232 182 731 287 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 555 341 66 79 123 83 60 68 353 926 67 276 81 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 125 56 134 111 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 91 69 52 58 92 88 78 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 69 120 275 87 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 73 65 134 64 64 62 59 88 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 780 486 434 1776 651 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 82 320 93 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 67 77 304 84 187 64 69 75 85 101 103 139 165 68 139 600 68 61 181 68 91 73 113 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 54 57 59 54 138 52 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 623 697 749 761 487 678 611 380 758 588 552 850 510 603 853 548 572 583 584 731 654 644 602 558 622 694 550 568 826 633 690 625 606 734 683 656 655 723 560 729 573 606 629 776 934 610 779 877 688 600 751 583 700 649 760 611 636 793 599 711 674 691 627 619 519 417 419 712 693 498 623 738 651 654 702 707 418 567 479 711 593 567 688 621 643 672 461 499 621 619 770 680 826 620 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 209 241 157 152 172 242 247 234 155 266 176 204 252 171 214 241 190 256 207 183 202 252 199 265 198 204 241 281 176 302 182 180 196 221 193 244 201 256 255 225 232 208 265 205 170 136 147 223 215 198 223 182 196 242 201 242 272 162 249 168 256 243 211 198 236 246 138 252 249 287 231 200 392 244 212 185 186 229 204 271 180 173 161 268 227 172 279 171 299 258 151 240 205 250 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 190 191 376 363 263 206 262 216 325 231 209 322 208 211 420 212 229 292 195 369 211 342 338 255 241 313 225 163 380 263 351 225 331 300 219 364 305 227 237 349 204 225 255 310 379 433 368 433 326 233 312 184 222 281 353 248 298 342 229 215 401 354 201 347 301 236 361 282 219 265 239 250 394 231 291 319 193 242 223 271 214 250 218 264 224 383 218 214 247 234 398 332 425 265 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 153 220 129 271 104 194 155 192 152 224 147 180 72 99 222 145 127 160 113 277 121 331 232 233 193 228 127 191 209 246 106 72 261 250 152 174 247 212 168 213 221 161 135 170 348 179 232 248 293 146 158 77 102 69 242 92 231 223 232 197 218 241 395 218 125 86 97 196 238 170 156 206 77 219 124 76 141 74 239 142 88 95 76 140 204 209 158 197 245 629 275 281 105 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 60 88 61 81 84 79 87 74 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 380 325 62 59 86 68 69 89 68 88 73 98 95 52 77 66 76 79 69 86 73 85 69 69 61 225 540 138 61 75 95 77 88 380 102 67 79 87 109 58 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 83 183 84 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 74 63 163 110 148 88 167 98 60 72 79 174 171 76 111 201 101 156 140 135 78 147 83 81 167 179 126 148 125 97 238 127 162 120 166 177 99 90 64 79 163 163 64 145 123 68 135 107 169 142 95 67 110 59 235 79 152 268 205 113 239 118 162 258 108 95 96 89 113 148 106 84 74 135 90 98 123 138 161 91 108 180 79 86 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 128 107 108 129 162 103 60 188 220 94 138 138 82 182 123 93 86 56 102 67 93 89 108 64 74 63 184 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 78 63 109 67 103 55 97 144 112 110 59 89 62 86 91 108 78 68 63 87 161 67 68 120 96 125 101 63 73 111 196 68 51 69 73 53 96 87 69 90 84 51 97 99 74 91 108 53 146 83 71 67 234 100 62 90 104 112 120 76 70 87 75 76 96 56 137 64 100 63 57 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 64 69 58 59 55 76 71 68 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 96 128 89 119 74 131 90 66 185 69 61 61 80 141 124 125 89 100 111 139 160 54 75 111 229 131 100 107 129 88 80 97 133 182 121 158 73 71 51 61 75 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 63 67 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 70 1212 1531 1576 2254 631 82 1888 2307 1851 1410 1480 2242 138 200 2203 797 1347 1309 217 152 881 1576 982 2099 80 340 255 409 2028 2131 146 78 124 326 478 187 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 657 76 1310 1015 265 328 315 149 240 817 1129 267 742 433 808 183 89 516 324 437 1009 428 454 465 364 295 690 417 224 468 633 225 638 1208 431 631 875 110 655 401 167 717 876 291 466 639 1002 737 943 235 624 183 483 89 443 1063 415 275 595 776 129 121 383 967 587 740 375 84 98 877 521 636 412 823 610 116 72 120 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 68 90 155 103 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 164 275 268 160 422 448 592 163 88 233 177 112 58 132 57 83 215 125 62 73 66 96 151 114 348 166 463 114 279 52 102 93 138 126 93 104 103 83 229 106 59 138 61 316 299 89 156 276 231 66 68 66 73 379 710 109 248 87 145 313 64 269 157 118 593 142 77 287 355 315 151 171 98 123 81 257 96 126 174 260 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 59 115 153 93 83 79 179 165 145 134 184 118 136 106 59 73 98 173 186 133 71 140 153 111 103 117 122 126 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 2560 2373 4578 4593 4014 3767 3527 2678 4010 2827 2806 4711 2241 2152 4890 2874 2531 3169 2441 4438 2843 2992 3919 2376 2154 3764 2639 2311 4376 3241 4757 2663 2840 3987 3853 4032 2955 3167 2404 4619 3196 2303 3286 4580 4431 4497 4950 4641 4315 3126 4759 2348 3852 4145 4422 3439 2761 3314 3253 2807 3739 4082 3125 3602 2746 3416 5337 4131 2609 2444 4032 2637 4586 2457 3845 3478 2721 3512 2403 2900 2522 2282 3140 4485 2349 3780 2077 2938 2788 3349 3710 2992 4466 3094 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 210 1129 475 354 131 2204 83 2895 1367 1699 1855 720 321 109 612 233 644 1072 1601 716 382 703 149 290 271 2311 255 3190 2419 522 2810 1721 96 349 953 194 636 628 385 495 937 2301 206 325 2032 666 374 1670 165 913 859 407 1043 1583 123 1324 214 1366 398 401 127 667 2121 179 260 1352 1005 1044 1172 1304 67 481 263 1373 1099 1832 271 890 703 172 733 334 184 1042 1358 2370 1406 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 287 280 537 541 1505 214 394 786 392 348 197 394 303 304 486 357 289 411 289 496 277 318 388 309 221 458 326 279 446 384 443 252 410 315 226 475 410 291 307 512 224 308 323 459 446 496 446 371 535 317 345 249 244 267 510 303 335 391 330 193 418 384 261 504 380 850 1735 352 267 329 351 266 394 230 274 441 1176 377 287 270 266 267 224 418 260 463 286 210 356 375 345 339 432 308 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 153 98 280 186 537 639 325 166 329 627 234 65 550 140 310 145 152 251 151 91 114 397 302 429 171 585 689 330 632 107 80 152 123 130 394 416 326 209 204 119 151 307 664 204 205 268 238 214 241 365 105 103 159 149 193 298 230 521 84 158 91 144 184 248 611 169 152 225 156 117 124 342 262 123 97 189 285 115 255 392 153 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 84 94 119 144 290 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 69 99 75 83 71 109 89 203 383 103 53 104 107 135 68 74 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 127 111 270 603 122 778 927 587 325 170 111 79 123 115 239 67 864 210 79 1095 88 579 422 857 804 85 133 113 99 100 167 281 1015 90 208 549 174 987 627 129 85 57 115 436 68 724 148 244 113 168 383 123 119 1023 181 246 220 299 691 142 696 65 206 106 74 266 130 83 161 304 279 93 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 60 460 67 66 67 65 58 310 579 423 66 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 231 110 355 415 290 72 219 80 167 105 136 499 340 151 353 99 184 118 189 458 370 91 198 314 246 111 108 102 167 124 271 311 334 113 338 420 62 222 324 259 188 432 451 173 311 133 130 250 136 211 346 252 183 249 219 199 111 130 374 110 283 263 83 355 370 276 138 65 206 169 181 503 187 146 75 183 264 123 409 137 87 262 270 165 115 108 149 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 90 93 345 137 124 60 63 78 84 72 110 100 69 57 64 81 181 89 124 133 95 50 58 66 140 174 86 112 126 121 79 80 78 71 82 84 405 63 92 66 118 74 86 120 108 89 64 92 82 93 111 59 83 167 82 64 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 223 120 105 149 184 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 289 192 247 214 95 79 79 101 88 193 76 182 159 57 66 77 57 83 63 106 225 134 83 102 78 75 67 89 111 66 161 79 62 68 99 84 134 76 180 73 93 204 61 88 324 412 63 115 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 93 165 74 82 54 52 593 56 313 74 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 95 159 74 71 64 99 74 74 74 62 76 69 53 75 83 103 101 90 112 131 58 63 88 100 60 77 330 73 79 103 106 52 77 76 70 57 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 57 66 180 179 128 106 131 142 110 106 74 173 190 93 89 70 168 141 112 96 115 117 170 64 103 211 114 192 58 128 158 102 98 132 159 104 177 129 112 113 139 183 141 155 169 188 112 142 70 65 100 219 93 109 145 119 121 107 66 164 61 188 143 69 79 71 112 81 64 166 108 88 132 71 108 56 69 114 116 88 114 125 75 85 126 96 113 217 90 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 106 110 215 226 59 234 212 203 132 135 345 231 250 157 383 66 210 561 470 204 257 158 236 184 304 140 269 201 97 416 121 298 356 56 184 205 210 180 76 468 136 312 237 141 122 294 466 167 205 137 143 86 285 278 62 491 157 318 227 74 126 282 170 638 303 145 67 90 405 153 605 116 126 174 69 125 169 117 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 548 621 946 843 276 795 1467 1147 1042 506 303 52 352 142 328 549 2432 1113 943 543 159 392 2201 202 458 270 237 775 1428 163 806 590 665 319 74 352 439 583 3121 143 941 675 490 197 1236 849 386 951 559 953 140 984 147 622 282 308 459 259 110 709 1164 144 522 344 542 804 420 1261 609 1108 478 434 833 470 97 681 181 123 732 687 736 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 247 151 262 341 466 387 292 213 308 422 402 432 264 549 208 248 793 648 163 335 295 467 306 510 367 402 417 329 501 219 483 435 294 321 367 197 539 261 323 453 366 320 451 574 276 311 269 217 178 385 419 689 379 67 620 301 211 452 251 906 538 302 111 155 675 176 708 181 239 274 292 298 177 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 565 100 1160 880 73 582 993 290 617 375 64 873 838 622 637 590 1128 149 318 1238 102 827 292 177 406 772 116 163 62 718 718 543 838 760 435 424 901 225 694 1344 474 1054 1028 1159 171 478 111 292 152 807 133 198 1111 584 234 772 938 76 488 74 1025 112 563 437 365 402 481 655 271 182 785 103 638 213 920 629 253 754 477 945 555 133 994 272 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 137 84 92 130 56 59 110 85 79 62 75 67 80 115 68 99 56 95 176 106 72 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 82 59 51 70 96 65 80 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 71 74 106 63 64 65 54 71 52 57 83 65 68 73 88 78 85 101 69 60 63 57 98 63 59 76 58 70 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 30022 10696 33992 33736 501 2897 356 3196 10151 7624 431 1608 2105 190 1128 823 1372 16469 9240 5360 4598 222 9666 1270 655 15434 712 3894 2513 902 4192 8961 924 3178 12573 3269 1497 262 840 907 2757 6890 466 7188 564 1086 1014 18477 270 8126 1427 3004 1800 499 276 7667 661 13253 1029 2000 391 721 3669 2122 298 2715 10984 440 394 2185 3121 402 6700 3099 9016 8971 6371 4431 998 5727 15556 279 24270 1022 368 499 512 22083 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 3990 840 7788 6115 1422 2597 844 2824 2236 1058 1927 9461 5328 1498 7113 3530 8991 815 984 4124 3897 226 3224 4358 6121 1639 4437 3025 1491 6960 4593 1573 2699 3811 1270 3398 8190 144 6117 7157 4163 972 3906 3634 2092 8640 6760 1430 2066 2627 4131 3784 3251 2354 2275 1295 3344 865 5788 5915 950 1508 4627 2370 2442 4230 1980 185 629 2771 2562 903 5322 2902 1856 542 1036 3798 2305 3914 2755 207 5740 5022 271 1784 1241 886 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 185 146 142 220 102 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 946 78 286 1265 95 763 116 440 1328 353 869 361 84 1037 1171 776 1188 914 1157 229 329 1538 172 61 615 543 225 421 620 212 424 111 577 644 654 97 638 1051 542 284 1195 350 820 1006 651 1021 890 1179 211 699 310 564 449 820 189 239 1373 476 260 817 917 89 674 190 858 168 448 90 117 663 1164 533 619 434 1113 376 502 1025 139 976 574 1143 1310 276 818 1398 926 486 107 634 484 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 62 108 59 57 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 86 89 74 62 111 94 66 81 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 194 210 140 59 63 76 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 162 128 190 118 4940 205 2307 284 71 75 127 248 62 151 72 78 53 219 94 64 73 189 57 61 142 107 137 225 120 76 62 194 194 134 109 1373 3388 69 99 82 93 71 209 1800 86 78 92 165 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 360 289 900 856 1065 1526 1237 634 935 1537 663 586 852 369 869 352 544 1475 822 470 233 487 598 2169 429 1961 1034 581 1818 883 716 1103 455 755 1137 334 595 815 988 772 727 939 990 1316 371 1261 660 1046 750 1198 607 900 790 783 340 492 665 558 67 1118 804 722 849 732 744 532 682 909 61 1075 797 1142 289 797 981 518 1682 205 338 585 347 239 651 879 482 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 87 125 355 52 269 125 65 65 228 139 169 59 77 72 141 108 103 89 110 68 69 72 105 130 159 79 148 85 110 103 85 157 77 85 67 89 96 100 85 73 89 267 247 373 92 160 67 85 202 93 63 120 82 95 78 149 98 65 64 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 72 81 58 89 156 125 99 109 184 117 132 72 86 220 72 56 102 66 207 101 304 88 100 147 75 85 126 187 142 851 157 79 169 109 58 103 77 58 140 1074 73 136 95 77 108 597 68 77 111 113 125 385 99 117 70 137 125 153 103 246 901 135 135 111 131 84 80 137 222 67 97 60 76 115 163 66 82 67 140 148 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 66 68 208 72 946 657 170 59 76 108 107 73 226 118 56 78 55 78 70 295 936 571 93 187 71 103 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 77 102 203 120 167 105 74 116 120 71 84 107 134 113 126 235 156 55 160 135 78 176 106 69 75 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 1996 2142 2667 4031 2077 1492 1031 2237 1648 1478 3025 2286 652 274 1707 353 583 1835 1016 921 679 366 1265 582 751 2259 379 2213 1575 420 2265 1196 361 685 1450 688 986 277 1106 724 2251 1156 195 417 4626 1751 640 1530 400 1700 854 796 1608 3875 353 861 300 2269 366 1019 872 1620 785 1062 325 981 980 557 2213 2233 2199 1168 615 594 1258 2428 871 792 870 909 1079 434 2329 634 284 3172 3690 2559 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 119 159 67 109 189 79 215 233 130 145 129 130 186 176 86 114 127 107 145 51 140 102 50 81 108 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 58 184 482 1479 390 2208 593 420 2137 652 120 228 82 466 89 168 75 105 95 2500 131 2441 1419 228 2289 94 138 89 116 385 129 146 233 325 1851 177 178 1426 678 344 166 138 1111 107 92 56 64 143 85 318 517 135 1054 88 138 77 121 1362 218 644 274 144 139 843 76 72 164 245 185 183 60 596 1208 131 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 274 451 108 180 175 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 560 661 130 208 2133 2600 81 194 1882 155 322 189 1027 199 170 904 507 232 664 70 258 209 1184 1406 81 308 2714 2130 253 237 271 213 79 73 2151 267 234 448 301 61 350 1610 79 74 84 248 56 282 182 1756 2535 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 56 60 59 57 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 92 59 4573 6243 4709 7388 487 397 5591 1350 2821 329 76 186 2623 1263 6868 3787 1689 6734 677 203 374 3090 3385 693 703 6394 5534 1975 660 288 290 4960 675 80 1848 491 72 2779 942 846 5106 132 550 132 580 60 120 357 4751 7329 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 456 236 196 276 60 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 890 368 206 328 339 449 341 133 138 177 156 167 114 482 161 201 96 148 406 135 329 363 105 416 1610 138 116 256 82 205 205 122 351 180 551 144 195 661 563 137 91 94 440 1431 88 97 159 79 178 514 168 243 206 951 1060 151 125 260 327 164 894 98 1387 294 137 120 60 80 503 525 177 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 62 65 60 55 57 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 1324 1532 737 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 1766 2574 491 1048 2127 100 245 78 162 141 1392 75 2909 2871 123 2400 78 60 92 82 69 58 155 156 916 181 1886 1232 261 105 807 54 117 1566 107 2312 246 283 138 132 1009 73 140 235 136 605 864 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 57 58 74 54 68 58 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 506 900 54 65 61 130 62 337 575 97 73 66 294 76 139 102 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 96 101 151 147 83 378 68 55 185 59 146 138 78 163 103 74 123 105 130 239 95 183 88 134 140 231 209 61 67 75 167 84 100 75 101 339 132 95 159 97 164 253 164 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 366 268 437 542 105 378 74 72 565 405 363 297 70 667 167 144 498 135 269 250 424 408 316 473 153 292 212 618 128 629 428 185 565 437 186 226 129 318 488 402 301 247 482 561 105 204 571 573 173 437 431 410 241 227 66 399 448 291 340 108 382 154 384 77 72 368 282 336 370 353 440 399 422 409 282 287 267 274 380 325 273 376 210 478 395 271 454 415 602 290 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 328 240 259 361 188 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 134 159 157 1744 84 746 356 417 390 942 159 153 135 85 118 307 134 169 146 234 98 76 133 668 79 207 100 87 461 234 189 262 176 223 131 276 86 219 283 169 308 182 635 174 636 156 355 223 236 158 682 191 137 68 365 74 112 528 1383 122 122 310 206 112 438 513 208 194 624 219 151 949 238 170 140 224 120 82 239 136 85 325 442 733 338 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 535 322 318 559 384 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 62 76 56 64 126 90 59 106 58 54 57 60 71 83 60 68 68 58 113 76 144 120 67 72 93 107 56 102 157 69 81 99 187 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 60 219 229 186 122 437 506 349 916 275 197 188 127 122 424 188 219 168 249 96 106 179 576 231 126 135 473 292 230 377 192 300 146 275 176 321 366 253 375 202 697 271 559 198 347 302 320 201 685 265 153 85 518 104 148 170 140 312 265 144 471 503 260 326 287 264 941 374 215 266 341 179 112 258 219 104 430 453 775 461 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 495 425 409 632 354 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 64 77 142 119 65 61 64 73 193 221 101 100 98 68 92 91 62 147 84 130 54 69 79 98 82 133 140 87 103 108 168 93 191 79 56 230 65 71 143 72 83 58 73 95 139 91 107 130 59 71 106 71 79 200 117 258 74 97 101 79 173 91 100 58 99 205 101 266 89 110 85 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 60 222 220 444 78 227 168 60 215 527 447 251 289 426 80 165 259 51 74 68 69 381 182 164 257 389 59 105 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 80 170 81 169 78 77 86 92 263 80 100 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 110 91 113 1064 727 227 330 236 540 143 85 60 94 97 229 64 128 85 143 87 335 94 253 216 139 175 85 178 93 150 69 114 190 123 222 136 343 151 346 158 229 173 158 134 428 154 72 89 241 62 89 807 911 75 211 167 75 223 276 141 126 440 139 129 574 220 101 154 104 106 62 196 104 53 235 274 474 256 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 365 263 657 588 27302 18341 119 373 229 106 212 126 88 120 148 328 100 276 270 96 338 85 79 383 72 108 142 124 179 239 311 211 176 91 89 122 83 138 204 200 105 184 65 208 66 224 240 83 145 256 88 68 397 105 169 16536 27736 191 310 208 69 117 17463 310 167 420 358 94 181 99 220 463 115 720 117 163 123 173 417 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 182 192 123 124 203 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 131 260 132 107 107 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 2542 1266 4754 3898 953 1148 698 931 2779 1292 985 7799 4624 1904 6075 1952 3274 930 5902 6424 5253 906 2686 5029 4449 2401 2022 1669 836 3049 2065 5582 2991 5912 1063 6363 6779 362 4920 5787 2046 4727 3935 7559 956 7017 3281 2151 2967 2892 1837 6256 2097 756 3146 5869 2547 1233 2609 5287 477 1257 5931 975 3538 6072 7264 662 616 2760 1360 675 6708 5129 2750 1093 5319 6524 1900 6772 1491 562 4728 3698 1058 823 668 935 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 6452 22987 11669 13203 142 14356 142 14089 15733 15678 13627 16146 10377 383 10120 5497 10723 21575 20292 19589 14815 20177 4789 8556 5917 13522 4683 14058 13624 9443 13499 18884 897 8594 21571 6796 10975 20028 10216 9653 13207 21352 1063 16153 14280 16345 8208 14075 668 20110 14676 8361 16083 13752 719 23119 3944 21889 7429 8441 69 184 16579 15528 719 6764 20887 22907 15666 14087 13226 94 21032 6724 15516 22147 22931 8792 18975 18993 3051 23606 7974 6612 22834 14922 13115 14645 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 13178 14059 12613 15230 9373 13476 7351 14501 12675 8252 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 76 53 59 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 75 377 218 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 191 113 189 198 778 108 302 344 277 355 177 249 112 160 152 82 200 232 243 189 101 88 111 720 53 207 120 453 561 111 194 66 213 106 117 91 283 327 123 185 297 208 97 290 140 455 99 101 265 328 153 206 149 102 117 434 280 116 158 214 308 274 164 158 243 300 158 188 141 154 173 113 286 201 157 171 377 524 156 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 64 71 73 83 142 103 85 67 111 56 57 88 74 70 88 62 105 79 84 68 92 60 84 84 69 77 59 94 63 63 98 99 73 76 100 70 91 90 98 173 61 59 73 91 103 69 86 75 70 73 67 105 58 91 95 69 70 61 63 63 108 80 75 90 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 224 229 720 317 1825 316 1369 2045 10806 7339 3983 5568 395 122 2371 192 373 346 89 85 89 435 165 1461 10694 156 681 322 266 1776 331 246 341 169 259 500 78 1760 1997 717 243 73 6443 3714 320 3038 190 9347 511 242 790 7549 302 108 131 289 193 538 1231 2108 69 194 151 428 173 179 2245 908 481 920 100 244 8414 180 68 333 445 118 198 174 495 303 170 4998 5982 333 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 103 73 106 63 60 133 93 122 91 111 80 68 64 66 60 85 85 80 63 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 81 154 428 103 1394 122 1123 1341 7645 4949 3159 3910 177 86 1553 88 234 256 317 64 1002 7249 96 442 189 129 1134 160 145 186 128 113 214 1110 1314 399 155 4752 2347 174 2191 115 6332 348 105 428 4862 205 74 194 109 257 938 1570 124 113 241 112 92 1481 646 306 701 135 6205 108 180 281 89 108 247 138 132 3403 3940 197 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 64 5211 4569 81 54 336 793 67 98 58 393 1013 670 70 282 125 511 3633 6121 85 1010 1938 84 2651 67 1744 1376 67 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 60 72 1278 1770 823 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 251 256 562 339 4135 269 2736 1643 8154 6174 1908 4993 220 90 2000 138 177 250 76 64 66 200 268 269 925 8550 507 281 142 1297 342 273 137 117 179 311 172 1328 1093 713 101 166 4113 2666 178 2042 347 7296 256 95 786 4979 339 93 268 60 639 2635 4443 53 283 305 311 92 418 1766 321 553 1869 91 142 5066 183 69 152 381 65 182 466 437 249 382 3933 4313 316 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 80 123 221 292 352 91 73 2511 2355 230 1595 74 145 81 98 71 107 970 402 463 348 92 416 72 85 107 103 258 1051 1245 324 72 2468 1948 111 721 118 326 87 237 2316 80 93 200 77 216 151 249 79 58 1144 394 316 206 112 145 193 98 59 137 106 1750 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 525 372 69 128 85 389 525 233 252 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 173 188 219 306 155 813 198 66 67 110 262 195 80 143 87 68 113 522 201 256 175 135 128 150 62 60 243 107 74 97 145 100 89 63 69 1019 74 147 184 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 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 237 179 117 576 419 86 368 150 564 84 71 309 181 135 62 516 370 179 143 127 126 263 62 264 313 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 78 164 73 67 68 61 66 74 68 55 62 97 87 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 73 71 87 81 64 78 69 76 51 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 461 280 213 406 391 227 178 194 497 172 214 274 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 139 91 128 64 397 74 112 95 96 121 57 101 148 86 98 60 78 77 64 72 395 57 55 111 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 77 86 110 71 490 63 131 102 206 112 69 74 62 107 93 453 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 775 2188 1795 1215 354 5626 377 7950 8889 6308 5697 1526 2267 111 1057 921 1530 2749 6311 1636 1077 1217 853 949 648 12642 734 9965 6143 1590 8547 6645 409 768 2995 753 2019 1120 1142 947 4292 5430 394 1121 6465 1773 1361 6850 222 7135 4469 704 5460 4922 235 3467 578 3357 1018 1996 76 300 1446 4914 159 758 5487 2801 2315 4946 3976 81 1598 717 7821 2835 3988 936 3679 1402 342 1485 800 870 2632 3982 6349 3875 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 355 249 502 476 1918 249 1422 105 75 72 158 92 73 78 186 233 291 252 264 103 361 117 77 68 115 182 134 180 100 252 119 269 280 217 202 89 80 128 80 414 181 199 102 179 166 124 60 102 69 243 81 96 180 255 86 287 206 132 1418 2554 186 181 168 243 273 64 61 112 76 1167 254 82 154 271 384 189 109 187 529 69 618 154 126 110 192 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 116 57 296 146 114 73 266 60 60 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 63 73 238 130 111 434 73 89 69 361 127 186 86 121 69 133 81 151 144 80 88 59 672 386 162 104 98 61 165 97 81 73 102 71 165 456 67 52 128 216 123 92 92 133 116 86 114 107 99 151 438 57 223 50 168 106 188 117 93 161 124 97 132 125 119 140 136 67 84 102 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 71 72 75 94 70 87 62 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 94 169 67 127 185 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 78 109 92 217 81 179 147 94 113 78 60 104 160 121 61 294 129 53 107 137 67 84 105 53 94 154 69 105 100 169 158 75 61 98 117 94 80 71 103 87 121 55 75 120 108 91 87 135 104 96 61 146 60 72 103 127 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 1056 2378 1031 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 87 131 191 146 104 309 62 110 69 158 236 145 162 132 149 171 92 320 186 111 157 132 228 95 107 183 101 121 117 166 139 113 121 102 90 74 62 128 197 147 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 833 947 857 1171 578 816 338 1067 722 641 634 673 450 72 576 331 420 669 2137 1324 989 285 360 841 162 1659 219 1183 643 323 1392 2081 97 269 292 380 1289 380 283 212 1023 2903 82 660 798 556 494 870 159 687 403 278 960 666 105 1242 213 914 329 776 372 542 751 330 90 420 1614 427 889 1006 1113 276 735 436 423 820 1382 373 594 1415 302 860 925 538 422 724 1230 882 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 52 163 64 82 270 55 143 62 128 70 237 81 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 65 172 127 76 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 815 1199 3173 2389 4342 1542 1504 2272 1352 1673 955 3030 545 578 2513 980 714 1192 742 2480 1861 1536 1297 1420 1018 2399 836 1447 2983 1810 2934 944 1723 2534 1596 1594 1686 2121 1018 2970 1587 945 2268 2252 2716 2174 2337 2597 2811 1745 2002 792 1516 1787 2950 1099 1636 1284 1781 1572 1866 1958 1044 1924 1565 2359 3609 1956 1595 1421 1735 1292 1962 868 2538 1317 1112 2038 902 1905 922 555 906 1943 920 1266 1428 898 1676 2000 1543 1531 2757 1060 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 10971 15969 22242 21736 7438 2780 7339 4181 4230 3030 4078 2910 2255 274 1883 667 1703 18137 3352 2477 1632 895 7619 2539 1289 6378 748 5099 2179 1458 4316 2755 611 1662 20542 1350 3764 856 1261 1798 3817 3299 751 2109 3928 2738 1121 3684 329 3891 3078 1763 2865 3222 497 1951 1345 21905 1049 2415 2650 8975 1761 2117 430 1599 2336 2421 2019 3594 2706 7587 2328 1192 3777 22330 1782 1967 2415 2334 10642 1031 16276 1964 3253 2933 4408 21877 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 62 449 245 121 108 110 87 90 57 59 69 185 164 56 64 107 79 86 75 111 444 66 170 87 67 60 56 109 125 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 94 232 156 1949 64 1453 115 70 54 78 164 94 86 99 130 147 71 122 67 73 145 83 81 175 68 68 91 62 113 79 93 147 87 64 1362 2911 62 83 71 1278 109 135 96 107 183 58 65 62 77 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 164 84 156 78 72 94 163 115 114 110 61 125 198 84 82 67 138 94 93 137 87 89 157 98 65 79 155 83 68 70 62 107 57 74 165 70 89 62 71 61 99 85 65 64 75 73 77 136 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 63 120 165 329 323 237 506 770 629 576 268 134 216 137 82 659 507 337 143 132 1102 79 501 321 145 482 607 458 66 433 103 137 189 295 712 492 534 247 76 799 637 184 550 265 406 495 95 112 151 255 480 443 279 455 596 301 266 277 228 585 408 772 68 488 485 203 514 116 371 479 164 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 3046 2427 6024 9462 62 4800 8374 35247 29438 10178 4105 2822 3437 775 2379 4799 30851 23468 16452 2628 4312 1819 40757 869 9331 5178 1477 8047 28137 21828 4205 18963 1211 1808 2700 13347 34575 22576 9145 3983 1306 36804 27994 4388 22375 12529 7891 21976 1951 5866 1450 6116 18839 4247 17117 28301 4649 7509 9043 28420 17874 32586 3827 22285 23323 9290 23447 2694 6525 674 5970 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 104 156 153 654 951 848 708 4627 2369 259 2160 149 353 115 984 718 521 56 161 1062 1116 162 994 676 194 920 1030 64 530 129 414 298 1177 1665 489 1092 76 648 4138 2389 207 846 542 381 497 416 3236 62 701 305 123 216 267 619 611 414 822 154 2122 558 440 710 368 850 110 691 490 341 709 61 88 169 143 198 2785 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 83 112 69 58 134 58 113 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 92 110 60 84 81 96 81 99 94 59 54 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 78 84 87 80 101 72 73 60 95 87 123 95 86 108 57 118 64 67 76 86 127 68 87 74 105 89 142 102 124 129 145 101 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 98 119 150 68 72 96 209 102 286 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 53 57 135 70 69 72 99 62 54 74 61 60 64 77 99 120 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 58 95 82 77 127 78 75 63 60 160 109 78 113 72 69 127 91 68 83 125 74 55 65 73 95 96 52 64 101 152 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 106 67 73 55 104 74 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 1819 1788 5450 4321 5443 2482 2982 2896 2171 2919 2568 4570 3672 1968 822 2306 1026 3663 3278 4073 3577 3165 1235 4170 1692 2205 4538 3043 4840 1764 2527 3573 5100 2886 2684 3247 2186 4833 2482 1503 3037 3148 4040 3275 3996 3298 4829 2696 2928 872 2871 2641 5056 1423 2781 2048 3265 4139 2979 3286 1247 2869 2390 3703 5176 3201 2019 1981 3012 4096 2938 1913 3732 2147 1580 3691 1885 3174 1790 3462 3264 1922 3595 2361 1287 3136 3098 1875 2358 4120 2332 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 184 654 573 4547 554 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 81 122 125 77 80 109 70 78 141 78 65 113 67 74 96 100 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 67 143 237 90 75 176 94 91 66 87 133 55 265 204 240 92 64 81 91 85 117 89 113 84 75 95 114 56 70 84 158 71 69 79 72 78 79 76 56 61 101 198 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 13831 19059 15593 13140 22179 14233 4407 12279 2080 7509 11092 7496 5068 1877 6140 20298 2391 19304 15440 4290 17754 10150 7872 7036 4648 6244 9857 8660 12096 6586 20639 14170 3950 17714 12144 7092 8683 6136 18500 7513 1517 4304 3772 124 5791 12799 6164 8953 15973 10375 8604 9483 6471 15123 7918 8720 3127 7233 68 2351 18152 20648 11289 2291.2300000000 145 11289 61 61 2290.0000000000 2293.3500000000 3.3500000000 438 4062 0.8023255813 21 86 2291.2600000000 6549.4585415359 61 100 1989.6393442623 False False 100 2274 4134 2258 1814 9394 3258 559 2456 282 941 1388 846 555 204 1251 5141 335 4719 2513 514 4055 1183 932 851 563 1219 1945 1101 1617 758 8477 3104 454 2978 1818 918 1123 756 7331 942 147 500 424 729 1834 740 1075 4047 1380 1056 1179 830 2189 937 1071 370 983 249 5184 9383 11290 2301.8400000000 145 11290 62 60 2301.2800000000 2302.4700000000 1.1900000000 440 4647 0.3392857142 3 112 2301.7300000000 12151.4070439708 60 100 1850.4833333333 False False 1039 1840 1293 1039 11871 4816 332 4337 181 541 776 534 366 161 2040 2332 212 2147 1248 353 1798 739 582 507 297 2047 3076 600 841 502 10484 5009 303 1493 952 497 633 503 8798 554 120 335 274 457 930 508 630 5382 711 591 664 508 1164 562 632 271 521 128 7478 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 414 218 228 374 174 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 59 161 97 94 93 152 63 134 118 65 99 183 140 65 91 72 129 108 65 57 74 89 119 258 126 178 101 187 60 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 91 59 101 72 60 74 96 82 81 53 58 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 273 201 64 50 193 262 122 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 108 100 296 264 180 205 231 192 656 330 249 113 209 161 192 342 309 223 109 158 116 182 425 370 146 116 305 273 205 191 135 140 285 155 167 355 329 320 270 354 443 364 78 287 117 147 279 132 210 401 185 251 132 132 111 264 181 117 207 121 347 175 467 471 257 386 97 273 121 176 216 201 290 104 219 210 139 182 367 592 181 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 87 488 206 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 79 69 52 58 57 78 64 65 61 54 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 731 455 323 843 379 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 95 146 72 68 118 54 56 62 70 71 75 167 93 75 107 97 77 125 57 118 77 103 94 72 83 94 75 66 72 78 66 97 78 106 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 625 284 242 623 281 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 60 247 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 78 87 564 693 63 110 99 132 188 78 171 145 66 150 203 122 92 113 69 139 83 162 77 91 85 68 271 685 124 119 52 277 300 88 180 74 60 63 77 230 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 66 216 247 177 203 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 72 118 85 109 111 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 55 86 65 121 90 56 71 79 60 74 88 80 69 73 94 52 73 134 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 55 852 494 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 50 157 113 61 57 63 56 68 62 106 89 92 51 60 78 64 63 69 74 64 60 57 103 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 75 152 99 91 247 180 78 190 113 279 100 268 130 81 197 231 194 62 88 114 142 206 57 121 278 114 86 125 106 140 128 71 65 140 52 100 150 128 67 340 201 192 111 90 222 66 81 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 65 270 145 284 70 149 120 75 77 229 163 71 156 121 94 99 66 226 272 136 274 93 215 67 115 67 147 222 178 183 137 236 128 163 154 217 123 107 83 99 271 56 88 83 136 136 111 115 63 73 84 104 239 109 84 107 160 214 75 71 185 120 68 64 82 74 64 80 142 81 68 224 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 4978 9437 14416 12053 1733 15759 1073 16736 17814 17764 17144 14272 7576 1534 11028 2767 10400 14523 15821 10415 5668 9699 7540 4396 5947 13038 3216 14516 16002 5918 14553 14357 4338 7252 13902 5516 11438 10451 5578 9427 15082 11275 5769 6589 17416 13432 5359 16772 2574 17878 14020 9627 13745 17404 3601 16985 4736 16723 4393 7292 1185 2436 8224 14233 3324 8088 12492 16285 13091 16893 15155 840 10235 5609 16699 11630 12821 9195 11527 9174 4214 13724 10476 6071 16218 14704 16918 14141 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 16545 15149 10741 12951 13336 12583 7472 10090 10331 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 193 111 96 106 103 144 63 171 96 123 226 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 87 63 64 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 212 308 195 257 88 553 75 364 201 114 306 103 221 234 154 250 169 136 226 166 141 209 333 173 269 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 86 254 123 81 264 157 149 51 193 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 82 60 93 122 215 101 75 91 86 57 69 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 106 125 153 79 144 169 62 89 70 113 84 89 75 147 158 103 82 92 185 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 209 67 165 263 238 84 224 65 101 361 157 54 326 104 88 68 201 189 230 138 202 207 82 123 327 79 97 117 59 87 62 112 133 174 74 179 59 144 80 82 93 341 166 200 92 62 67 91 199 105 124 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 765 530 395 1576 617 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 51 1102 695 105 142 91 82 50 55 204 112 67 117 58 54 127 103 718 1906 68 91 79 73 596 142 66 85 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 190 55 207 179 152 65 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 53 130 175 105 159 301 231 98 140 136 92 152 126 128 166 126 136 166 162 125 96 188 106 192 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 87 315 117 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 50 63 135 88 61 54 79 160 95 105 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 484 229 591 136 239 157 169 95 92 460 66 299 92 121 80 254 268 128 111 65 375 73 55 510 255 552 105 150 365 121 187 128 228 65 450 385 52 320 245 472 236 184 224 363 263 123 86 178 478 63 126 101 232 203 201 186 76 136 111 168 506 215 76 78 134 73 544 101 387 136 119 271 80 140 103 70 101 177 127 298 165 192 119 121 463 100 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 59 102 161 143 195 74 146 127 59 74 119 133 74 186 188 88 66 175 82 267 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 409 157 109 368 642 340 543 1124 122 105 115 709 229 348 585 234 477 481 360 537 203 525 434 58 369 494 153 441 324 335 632 329 695 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 163 121 75 164 212 82 53 225 255 93 97 343 120 77 364 71 91 75 98 194 187 215 67 139 139 149 330 85 168 366 111 88 102 94 69 152 143 156 295 112 106 86 79 87 271 387 62 160 61 192 147 211 83 97 163 125 109 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 936 3933 1420 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 284 170 163 672 190 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 74 242 117 237 438 359 129 174 273 106 180 169 162 272 214 178 209 296 213 120 392 226 367 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 64 158 125 101 64 219 174 77 228 92 98 257 60 79 112 89 166 83 104 260 129 266 98 84 71 66 106 132 113 140 54 92 310 108 137 122 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 397 715 1294 728 487 473 581 981 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 52 114 257 101 77 98 145 432 477 207 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 85 179 366 182 138 127 140 292 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 57 156 179 139 64 71 103 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 75 112 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 96 81 78 143 155 89 60 68 170 64 67 66 67 76 80 61 66 104 73 126 145 80 120 119 58 108 89 86 87 88 58 174 81 82 56 132 79 72 165 95 132 78 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 75 288 113 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 128 88 621 168 89 366 117 106 132 61 154 54 225 217 102 310 311 137 249 1049 78 124 168 338 147 59 77 165 133 120 239 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 197 254 243 283 176 234 220 146 219 226 205 289 178 165 287 212 199 176 191 259 211 231 230 227 237 232 216 198 285 221 251 217 207 254 253 203 226 246 212 274 178 214 226 284 315 209 335 276 229 176 268 158 286 224 267 221 210 288 231 258 181 214 236 229 210 120 157 218 255 168 201 234 201 207 187 215 107 198 187 225 188 215 229 246 230 259 171 197 233 217 272 213 305 228 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 64 72 69 59 67 68 63 85 78 63 62 54 66 76 95 54 87 75 61 72 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 62 56 66 67 58 63 72 97 211 128 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 107 80 56 62 71 64 63 54 69 71 50 104 73 115 65 67 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 78 73 52 70 66 70 71 82 80 72 104 108 86 60 68 66 64 74 90 83 88 76 106 58 113 66 93 110 61 78 57 75 64 73 65 80 64 105 65 71 72 72 79 60 73 71 92 154 96 67 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 158 122 255 194 319 190 350 254 132 103 84 167 347 359 179 150 350 160 289 243 180 181 179 151 150 267 354 213 189 276 181 239 404 102 116 270 231 201 285 284 182 116 180 151 191 246 256 145 230 229 136 241 134 210 328 281 70 205 206 121 292 127 304 509 359 364 336 188 281 415 458 114 159 105 162 190 322 139 194 135 98 281 149 207 198 195 312 94 132 358 254 98 141 103 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 208 169 124 308 215 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 58 191 447 149 997 119 978 686 192 348 201 353 1153 273 190 593 373 317 201 109 192 95 107 94 77 533 950 570 183 711 417 495 133 256 144 233 157 478 634 686 160 145 464 149 461 106 186 174 586 97 353 249 100 907 747 1307 266 294 557 103 189 195 775 195 1193 710 1048 739 134 1481 840 181 260 222 163 351 198 303 631 288 483 628 995 423 150 489 483 696 748 151 241 225 479 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 60 62 67 75 71 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 5045 4746 14145 12047 12887 7231 15842 8383 4990 4395 2572 6918 15606 14891 8755 7905 17646 8409 12941 13297 7494 7570 12897 6671 6391 13823 15540 9071 2597 12675 9622 8268 19330 2540 1465 12549 13150 7620 14950 13631 6238 7686 7855 5897 7109 16134 14320 6420 11083 9973 4902 11157 1575 9220 15456 11822 5117 5077 9998 4887 16505 5340 12142 22517 15841 8633 16838 9799 11662 20071 8675 5453 6853 3676 7771 9575 12573 4202 8322 7186 4394 13116 7048 9198 8350 11296 13648 5589 8322 15709 8906 2700 3341 5673 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 76 113 85 355 695 52 107 514 228 153 119 215 131 198 141 182 53 292 72 620 64 831 360 137 482 53 190 63 99 207 137 88 294 162 472 88 569 82 199 395 113 211 579 160 271 80 78 431 301 175 83 338 152 143 141 67 79 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 3274 2687 2807 1417 4130 1941 6430 4830 1575 1401 1462 1736 5345 5195 1576 3092 2490 2779 4176 1622 4327 1465 1085 2805 4403 4420 3023 3086 1792 4866 1807 2127 3439 1588 2077 4929 3139 2407 2477 1310 8002 2012 3380 1912 1571 2054 1486 1978 1282 3993 1487 2972 1523 3098 1284 5565 1589 1392 4747 1392 3567 2601 4681 1741 2730 5005 1846 3947 1767 9075 3693 1355 1836 3931 3087 1698 4864 4493 2649 1867 4120 4633 1523 4229 3107 1181 2923 5646 2921 2496 1572 1955 1642 2086 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 61 97 68 122 59 100 89 61 61 60 156 97 144 61 64 61 61 91 54 66 69 81 67 63 62 57 110 73 71 119 85 90 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 687 67 334 66 60 76 89 68 68 108 70 53 116 56 77 67 53 124 245 586 117 74 283 80 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 287 218 481 549 260 196 295 174 267 217 148 229 262 223 508 335 339 331 300 434 171 182 410 324 204 417 356 309 258 330 247 175 357 226 113 382 443 221 347 470 192 341 369 369 219 452 395 273 476 271 199 306 141 254 504 230 255 234 301 152 447 239 227 424 370 200 336 343 240 368 309 154 230 154 253 331 219 363 333 233 163 221 145 327 278 393 325 161 378 307 239 212 224 235 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 65 694 776 783 1054 916 235 59 165 95 75 868 121 57 72 63 1112 971 770 65 822 1064 162 85 114 105 118 105 237 859 84 120 757 168 72 787 673 154 117 196 1013 738 66 52 90 530 73 68 958 121 257 206 257 174 65 888 1008 117 171 121 120 104 530 663 96 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 133 248 214 169 349 232 276 166 289 274 220 266 204 222 238 199 165 191 172 255 191 291 192 193 182 275 175 187 276 208 277 244 258 242 252 212 226 233 172 257 188 186 176 254 317 244 258 294 264 191 250 200 214 189 232 156 251 251 129 239 242 267 196 211 234 215 353 215 252 202 171 258 282 195 219 262 212 180 162 304 213 224 238 208 208 251 171 198 213 239 302 250 285 232 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 542 60 971 739 251 190 221 119 136 558 994 223 553 337 541 161 321 263 295 845 325 297 360 231 259 521 310 210 421 486 169 525 863 322 548 665 484 260 98 466 720 237 359 500 833 508 788 96 502 139 375 92 282 842 340 213 506 664 77 95 266 712 456 599 301 68 60 729 387 417 303 701 490 82 83 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 199 248 226 176 325 262 276 233 297 284 255 299 245 213 266 228 249 234 207 284 201 313 281 243 240 318 243 205 335 287 320 228 282 260 349 395 271 242 190 238 219 214 266 308 413 370 373 388 232 244 352 205 272 293 267 201 234 299 215 262 350 350 212 249 244 272 320 241 278 228 263 299 387 201 262 230 226 274 201 232 212 238 256 281 204 196 178 248 228 257 351 299 340 268 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 76 160 92 85 191 171 184 61 92 53 83 71 54 67 115 173 90 183 110 57 61 70 109 126 113 61 117 109 160 300 101 111 112 55 293 123 153 135 76 58 68 95 67 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 405 170 660 564 236 151 258 161 261 214 156 274 262 227 512 392 466 271 295 426 214 168 537 372 150 435 449 429 254 332 217 188 446 197 129 389 610 246 510 541 113 470 427 329 226 493 431 136 601 308 196 358 176 297 577 216 353 233 337 179 411 180 240 460 442 167 237 316 226 507 423 154 213 153 225 262 177 308 339 216 147 255 137 363 312 512 401 174 480 391 248 181 227 211 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 323 279 563 559 547 450 482 346 465 392 322 716 290 281 610 378 328 420 298 520 361 376 462 313 286 477 318 281 514 407 562 272 368 423 478 521 361 375 289 569 389 265 362 575 541 586 575 588 525 372 604 275 510 505 536 442 339 429 380 337 467 495 406 428 342 404 651 512 287 328 554 331 551 376 462 455 332 421 286 362 332 283 386 565 242 475 254 403 367 418 441 476 594 388 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 1081 5666 2281 1854 646 11679 377 15157 6727 8735 9577 3744 1561 497 2892 1131 3223 5587 8469 3752 1986 3675 837 1584 1552 11911 1287 16526 12443 2525 14639 9015 644 1614 4945 1097 3109 3287 1981 2495 4891 11530 1078 1632 10424 3174 1850 9071 723 4758 4475 2083 5174 7835 520 7022 1027 7109 2125 1957 257 605 3339 10743 910 1304 6568 5347 5394 6061 6684 317 2208 1260 7031 5531 9715 1415 4643 3595 821 3761 1645 989 5324 7070 12146 7418 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 873 791 1390 1493 4020 601 992 2107 990 907 592 1072 739 784 1333 933 796 1126 842 1402 698 873 1064 839 632 1253 910 852 1135 1008 1116 654 1156 758 567 1238 1121 751 864 1371 588 868 879 1292 1096 1320 1212 949 1446 855 987 797 685 850 1338 816 895 990 818 586 1215 1026 859 1293 1093 2476 5026 1020 731 938 1056 731 1106 610 802 1137 3355 990 808 773 676 749 658 1192 711 1259 858 594 1006 1039 910 864 1111 790 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 61 57 118 61 54 62 150 104 83 153 55 81 118 158 71 120 61 141 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 66 56 66 98 77 187 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 63 191 146 80 53 62 58 63 67 70 65 58 72 85 154 100 110 61 65 62 74 80 74 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 504 828 1023 1027 1370 2230 755 3331 3173 2805 3262 2463 824 148 1644 431 1072 685 1762 1258 851 325 430 690 911 5597 447 3429 2073 693 3140 2096 316 1202 790 871 1123 308 984 1262 1712 2297 459 983 3620 1786 590 5300 231 2865 1247 1289 1376 2725 205 1549 510 786 651 807 481 1056 879 2253 306 929 1544 720 1694 1542 2020 655 1237 841 3044 712 1692 991 1033 1305 396 566 680 534 595 2476 3844 914 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 97 178 148 85 78 190 239 151 88 167 154 86 200 53 116 166 115 77 147 73 120 180 110 63 147 166 191 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 1780 120 1092 97 128 166 68 60 120 170 104 117 142 150 127 59 96 70 116 233 86 91 73 792 1368 126 136 96 56 73 1030 132 154 77 62 68 103 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 67 83 101 61 57 217 76 80 63 108 75 81 90 66 92 96 84 69 58 105 103 89 106 72 60 64 62 58 117 84 113 66 109 64 55 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 60 60 70 59 82 64 71 81 58 66 64 60 50 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 73 122 92 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 64 238 478 346 182 116 165 143 109 155 60 116 274 554 239 303 110 95 65 213 106 70 123 166 64 111 168 69 782 209 153 139 282 101 62 415 78 148 88 239 170 57 74 60 115 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 8817 4820 203 174 120 114 145 80 133 71 71 71 77 363 202 66 149 75 80 59 137 62 97 82 55 163 130 186 177 71 151 87 57 145 62 97 53 83 2191 8495 50 63 80 66 66 114 85 3925 64 81 121 56 56 82 172 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 80 71 56 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 52 51 78 81 77 89 82 62 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 67 52 74 98 55 61 123 180 129 61 108 62 81 95 85 72 55 53 138 89 69 121 59 67 93 71 152 89 58 62 178 89 115 160 67 58 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 58 72 80 124 121 113 269 134 93 272 62 143 75 71 66 310 97 62 108 78 83 66 69 106 119 57 77 68 111 92 66 71 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 75 67 70 77 89 89 102 144 133 81 67 78 72 72 63 77 60 84 64 62 92 81 69 72 66 105 69 56 59 79 126 75 119 65 203 98 65 112 126 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 95 78 111 232 196 130 190 161 75 106 144 115 97 98 93 100 163 78 168 93 87 139 61 134 120 87 65 124 174 91 159 80 119 112 72 74 320 78 151 187 98 69 103 64 74 58 105 145 193 98 116 86 180 104 72 234 164 99 83 112 156 146 70 122 133 58 166 105 144 125 58 79 194 76 157 177 78 205 101 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 361 218 894 800 616 235 342 440 1026 430 240 723 826 200 815 256 313 339 139 755 724 248 489 534 1167 269 480 400 326 678 326 275 906 265 518 1016 69 485 567 737 152 353 437 293 897 219 675 248 818 745 717 498 342 324 321 455 269 379 579 281 572 649 289 318 603 296 144 203 762 591 325 846 710 824 221 285 901 566 876 268 87 639 431 300 267 307 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 66 62 67 69 78 67 59 83 70 65 51 60 60 67 72 84 58 52 57 67 81 73 68 64 65 56 61 52 58 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 72 469 112 59 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 189 217 206 255 352 316 238 248 363 233 236 354 230 202 200 143 123 117 188 175 478 317 166 158 224 152 172 113 339 161 433 329 170 317 324 149 110 272 134 169 255 147 205 256 403 169 184 333 191 162 321 139 313 266 124 241 189 291 137 289 149 282 247 150 139 274 341 152 267 140 159 295 299 266 201 260 191 134 90 266 214 205 281 160 200 116 171 269 198 184 250 247 276 281 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 2214 1226 4581 4131 78 928 64 2662 1581 1330 1723 1856 1334 84 1707 1271 2353 1549 1134 1662 2299 100 1233 1072 1342 2216 1425 1117 653 1600 2432 2297 158 2303 1682 2463 1246 99 1172 1405 2026 882 121 1659 984 1254 1878 1756 94 1932 1633 2026 1484 2077 102 1067 686 1225 901 1426 74 96 1519 646 222 2980 1376 209 1473 1074 1096 60 2891 2549 1744 1070 962 2286 1510 1556 1453 181 2421 785 116 1813 1743 1909 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 76 79 302 256 218 55 160 170 227 437 146 80 68 182 322 243 140 198 141 159 216 202 117 232 204 100 164 115 1025 75 126 233 79 74 217 133 65 163 71 133 249 204 215 55 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 218 153 117 350 131 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 1215 280 2351 1917 420 817 276 851 668 312 637 2982 1614 451 2242 1133 2889 258 330 1240 1232 69 951 1307 1893 511 1389 937 482 2175 1491 490 864 1198 399 1072 2532 1902 2048 1158 294 1178 1097 646 2792 2128 428 612 775 1238 1235 1002 751 681 425 1084 262 1775 1717 322 440 1402 713 748 1314 602 185 849 806 287 1639 889 577 184 303 1167 713 1235 841 73 1786 1500 116 555 355 283 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 134 168 87 61 176 130 96 151 111 135 129 161 197 90 93 67 67 71 62 96 82 79 116 76 146 104 136 89 123 135 157 54 57 83 64 112 188 63 126 156 89 130 71 74 138 67 61 177 69 120 119 88 166 159 113 195 129 63 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 147 74 91 57 120 71 58 119 71 90 76 99 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 87 138 88 92 103 99 94 107 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 97 151 122 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 72 174 161 133 86 98 151 131 240 150 166 116 155 105 125 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 106 443 219 106 264 163 160 137 288 72 188 124 109 413 58 90 50 56 227 138 63 250 130 258 76 63 101 338 94 171 66 158 257 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 498 495 555 487 17489 986 106 9691 1173 349 148 423 59 954 127 75 255 113 845 86 252 271 371 279 351 391 299 323 156 901 105 443 238 181 84 488 954 451 275 155 240 460 279 177 490 202 762 204 871 292 299 387 915 399 620 491 148 157 89 156 218 382 7080 17135 301 230 552 388 110 338 194 386 750 6827 217 267 508 290 64 119 246 296 281 375 204 213 553 229 401 193 724 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 479 420 1261 1169 1507 2274 1900 879 1430 2169 975 397 1306 556 1235 561 849 2261 1236 215 374 673 861 3448 677 3048 1573 810 2991 1305 597 1689 671 1049 1759 192 856 1158 1517 1224 740 1385 1463 2034 532 1823 421 1509 1085 1799 854 1309 657 1208 549 758 1035 675 1739 1212 585 1162 1219 383 824 998 1315 50 1645 1257 1672 475 1200 1497 781 2579 285 302 840 483 193 1010 1359 666 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 377 201 140 320 182 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 55 79 71 62 51 96 64 67 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 54 126 353 240 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 191 127 92 60 63 93 119 64 77 54 52 51 232 112 100 82 145 61 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 130 95 414 293 3433 325 1763 397 307 147 732 446 144 84 221 85 236 117 149 295 128 79 93 98 112 517 80 512 272 239 452 182 143 270 151 136 336 190 121 194 237 174 238 227 514 297 95 368 147 253 115 295 82 958 163 181 83 187 163 107 1183 3969 198 216 286 158 180 306 211 166 284 1661 239 148 256 113 167 145 82 291 84 220 172 109 176 412 461 166 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 468 500 612 976 501 341 231 520 396 397 760 546 160 429 88 146 466 280 220 158 94 317 121 186 553 101 547 365 99 534 311 70 180 343 182 287 70 250 186 524 278 122 1139 410 173 400 78 442 200 207 371 934 235 91 538 254 227 466 201 239 51 250 264 110 514 579 546 295 163 163 297 573 191 202 224 218 269 150 562 158 112 724 832 659 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 83 73 70 56 69 53 59 50 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 63 77 62 78 70 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 55 162 53 1503 104 2019 582 408 2204 655 128 218 73 472 97 163 73 115 103 2549 116 2472 1368 231 1984 114 149 103 132 386 130 112 245 326 1772 201 219 1476 684 365 180 130 1134 108 105 76 179 88 51 86 140 1083 89 126 77 125 1307 248 630 69 159 148 864 78 169 253 198 191 77 694 1167 114 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 269 362 416 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 192 351 350 576 171 300 438 370 297 82 133 340 540 455 84 551 94 92 60 112 186 247 155 73 412 304 82 338 253 145 80 382 58 70 327 424 88 248 294 163 189 97 364 76 159 63 86 328 384 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 135 1726 88 2245 1818 2695 174 127 2074 475 931 120 83 966 479 2568 1444 636 2497 261 77 140 1107 1131 270 210 2427 2066 696 244 86 117 1897 261 627 145 70 1029 354 315 1859 220 212 125 1758 2761 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 570 204 157 225 234 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 362 253 110 237 181 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 306 140 106 73 147 100 54 72 63 122 53 185 64 83 79 138 86 131 144 613 103 84 76 112 65 200 65 94 242 210 150 532 56 179 71 84 101 350 409 75 109 329 513 117 53 66 153 194 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 52 99 87 568 5007 285 6214 1372 2933 6465 514 180 607 246 495 326 93 164 56 144 161 3665 233 7743 7626 386 7205 217 139 159 279 274 248 201 391 453 2818 129 506 4972 3075 673 67 299 2149 77 67 120 391 490 298 4205 263 102 155 6020 687 861 192 351 339 2568 156 81 366 690 151 481 98 1844 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 55 140 148 117 96 154 90 196 126 89 114 108 117 125 73 71 72 86 71 100 125 80 93 109 131 84 74 69 192 73 287 59 97 157 54 231 83 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 86 131 61 63 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 113 135 150 128 145 107 189 79 153 90 67 134 126 93 121 66 52 168 177 138 178 128 78 69 67 154 98 115 69 135 208 112 169 159 65 127 136 79 75 130 157 118 74 72 93 105 73 94 112 157 123 130 127 87 66 91 62 122 95 88 118 78 125 105 105 99 121 150 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 15588 6923 64 66 71 156 50 122 90 54 55 59 61 118 123 61 130 70 4435 11688 83 86 5565 65 172 54 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 61 7575 125 4889 235 144 175 172 298 190 77 160 179 153 213 121 166 96 146 170 58 237 235 68 137 128 68 71 189 4386 9055 161 88 119 65 5730 61 155 90 58 150 162 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 57 129 77 105 147 119 57 83 75 65 119 103 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 1024 551 63 84 175 75 100 65 78 84 137 74 60 77 122 112 266 990 63 76 204 69 81 444 180 70 82 160 59 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 972 485 1055 543 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 63 104 58 66 156 127 76 56 71 60 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 324 172 67 85 64 88 71 73 66 206 318 53 274 98 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 190 114 304 291 4462 72 3398 102 99 72 130 66 145 125 55 145 138 55 117 191 97 83 82 80 106 68 56 141 91 61 202 81 3032 5460 96 103 102 3211 160 96 181 163 61 71 99 250 356 68 183 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 933 478 1796 1530 492 503 459 506 1159 553 440 2753 1651 712 2438 743 1295 350 2101 2446 1981 336 993 1846 1706 953 741 771 439 1093 970 1970 1135 2130 345 2207 2421 146 1829 2162 830 1748 1439 2680 393 2660 1135 906 1160 1171 731 2304 877 345 1185 2270 938 455 1025 1951 268 540 2273 426 1297 2284 2295 236 290 984 463 281 2529 1899 1025 426 1928 2488 747 2422 533 220 1816 1367 408 328 285 366 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 6954 25178 12445 14113 195 15708 219 13380 17314 18619 12787 17183 11096 420 10919 5796 11598 25156 22398 20981 15851 21923 5190 9243 6290 12991 4923 13005 13957 10207 12841 20902 1021 9126 23765 7420 11491 22288 10802 10336 13842 21876 1185 17213 13638 17727 8835 15197 714 22255 17742 8846 17389 13156 773 25478 4239 22516 8054 8926 64 238 17963 17381 754 7300 22920 23789 17295 16621 13781 117 22320 7160 17010 22867 26298 9539 21059 20655 3203 25836 8493 7205 25058 15220 12901 17646 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 11521 12010 11390 13626 6791 11399 5645 12602 10964 5311 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 60 64 155 84 53 189 85 70 76 105 121 97 63 159 71 87 57 85 79 76 120 106 76 114 63 105 62 128 77 74 105 69 102 57 65 51 78 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 865 3616 2052 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 243 152 227 242 4481 130 1333 387 356 433 240 367 159 195 185 108 274 281 285 217 114 142 153 894 88 232 131 57 470 664 144 134 99 84 239 107 160 121 369 378 145 264 340 263 110 351 174 620 103 129 300 369 164 249 83 283 114 452 2917 383 126 200 292 363 324 235 241 1299 352 200 232 164 170 227 140 331 57 258 207 58 193 473 616 191 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 136 1158 4442 113 1680 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 79 90 253 119 101 660 3260 2213 1329 1671 124 748 86 110 118 151 480 3233 232 101 87 568 102 99 119 163 74 180 546 625 217 91 2010 1119 73 954 58 2792 205 98 253 2214 99 115 88 158 103 135 60 123 84 677 297 158 90 2647 74 126 119 61 136 117 1518 1798 146 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 88 112 101 147 399 520 222 209 309 293 140 220 70 140 144 364 247 175 171 99 404 93 578 421 123 513 340 98 71 112 208 62 151 95 237 388 135 439 268 140 271 229 139 123 260 411 268 68 146 72 131 199 259 170 272 78 270 308 379 144 102 201 101 291 141 165 223 63 68 121 107 60 348 494 133 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 105 266 209 370 1902 1187 862 896 360 59 59 74 241 1855 113 77 282 237 320 83 1193 560 554 1538 74 74 1190 54 189 237 348 150 162 1604 58 805 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 73 33826 28771 59 57 107 86 73 88 150 68 74 66 91 23406 39964 128 264 60 16968 64 67 220 164 85 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 75 202 159 76 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 64 68 147 75 952 348 591 449 1921 1435 399 1129 434 60 63 80 59 234 1905 651 377 508 99 91 305 234 228 851 570 459 73 1821 119 189 1036 98 60 131 692 1046 293 97 54 111 421 318 317 381 1244 122 88 95 52 93 812 840 84 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 190 133 388 586 115 1025 124 1352 711 482 8522 8108 691 5257 199 435 249 261 229 155 190 318 3476 1705 179 1551 1080 369 1451 265 294 269 260 696 3605 4347 1168 336 225 8773 6709 326 2727 543 988 236 852 8127 266 249 737 316 614 100 122 355 862 202 155 84 3972 1455 1073 510 273 526 195 113 333 664 297 236 91 315 260 6215 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 347 254 153 376 185 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 78 98 99 140 65 379 102 127 95 60 238 87 113 78 91 90 64 482 56 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 75 194 149 114 173 106 191 129 91 87 59 75 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 2092 87 87 96 74 102 103 92 94 59 60 105 393 1056 77 801 125 81 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 77 76 111 77 102 114 83 71 88 173 92 60 60 76 58 142 162 135 105 125 111 146 121 79 94 117 157 60 102 77 79 72 63 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 716 587 100 459 290 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 72 261 73 55 74 56 94 61 57 72 60 216 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 69 63 58 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 1036 2929 2525 1731 68 8006 73 10643 11545 8061 7297 2063 3052 145 1509 1190 2064 3705 8327 2335 1525 1635 1170 1268 870 16555 978 12991 7934 2153 11275 8906 536 1080 4126 1056 2669 1442 1508 1189 5846 7244 561 1544 8702 2323 1719 9352 297 9492 5979 1134 7132 6686 312 4877 799 4667 1370 2629 61 2064 7005 280 1049 7071 3854 3221 6898 5346 2301 1011 10193 3770 5259 1392 4927 1984 479 2065 1180 1078 3493 5305 8456 5121 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 182 105 238 262 1045 88 864 65 103 133 80 97 137 188 72 71 69 150 78 65 126 88 111 91 125 93 101 72 82 105 100 87 121 95 65 807 1552 64 79 123 95 105 58 687 116 60 62 124 99 98 264 312 68 61 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 172 176 68 78 97 85 53 131 58 108 129 53 76 63 75 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 56 112 57 135 85 116 83 97 56 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 572 408 272 597 222 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 115 240 350 263 199 490 164 187 77 109 334 428 249 58 341 213 199 115 288 185 58 510 281 204 263 236 370 162 159 69 282 196 217 211 267 250 213 185 188 165 166 99 267 398 244 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 151 204 131 249 122 191 60 218 176 151 154 163 98 125 71 59 133 383 280 216 66 165 344 260 127 90 287 412 53 87 266 62 219 553 155 163 102 100 191 156 100 58 210 140 250 203 87 150 110 108 180 95 319 77 197 216 238 58 140 99 105 171 275 94 128 277 71 185 181 127 86 135 258 196 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 94 168 450 290 555 195 158 328 167 230 130 405 70 320 142 91 128 99 338 235 181 129 221 167 343 99 190 423 204 386 119 254 304 228 238 237 312 148 376 202 165 304 312 370 299 326 336 383 200 262 121 202 233 397 145 239 148 241 238 264 272 166 235 237 299 491 275 214 150 238 151 258 113 339 192 138 266 117 245 114 102 128 259 121 137 155 117 239 281 244 209 360 160 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 2051 3059 4217 4245 2420 815 2329 1386 1367 964 1309 904 763 83 605 201 564 3648 1155 908 537 312 1563 792 414 1993 241 1641 773 464 1415 950 214 509 3894 380 1243 304 392 652 1270 1096 260 716 1317 937 408 1186 98 1385 965 556 945 1118 173 581 509 4306 309 780 864 2854 541 680 160 520 789 780 635 1173 908 2323 723 426 1185 4279 592 639 700 739 2058 349 3162 634 1093 1044 1495 4187 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 57 66 239 104 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 56 57 461 882 405 82 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 124 96 148 93 107 103 79 106 78 72 74 61 119 122 71 89 81 66 134 63 105 99 80 77 107 99 79 62 120 70 61 51 87 70 127 75 63 68 81 66 73 77 82 85 112 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 81 81 136 111 91 102 82 195 70 93 113 84 65 84 89 115 141 111 85 64 89 65 84 67 55 83 112 69 73 77 77 107 84 80 78 65 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 384 310 720 1301 724 1270 5427 4586 1430 581 430 454 112 362 704 4783 3576 2457 423 677 280 6597 138 1471 828 248 1236 4401 3320 620 2822 188 219 380 2080 5393 3474 1330 517 193 5645 4332 676 3410 1989 1073 3548 335 788 245 911 2895 672 2671 4483 618 1130 1355 4428 2670 4994 521 3441 3510 1456 3630 390 907 108 871 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 170 65 137 113 112 665 322 291 127 101 75 166 163 169 114 145 141 118 52 167 203 80 161 83 610 324 108 90 67 78 440 66 198 79 84 57 121 287 74 79 95 66 81 94 71 103 436 575 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 1350 110 81 112 110 169 126 110 88 68 79 86 86 588 922 65 58 2485 110 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 86 65 79 73 76 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 371 321 674 717 5454 425 414 1553 482 685 625 589 94 59 611 427 117 477 122 494 557 1034 891 656 127 581 310 371 673 341 603 396 315 419 1328 373 494 487 428 670 308 275 401 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1019.4658709635 61 100 691.5573770491 False False 12675 390 3345 651 440 337 1652 555 118 452 147 221 153 84 58 232 919 70 795 437 103 717 223 154 144 104 214 344 181 280 161 1470 552 61 522 336 152 188 142 1247 181 89 4532 135 324 141 175 717 271 174 530 179 136 393 159 198 85 165 60 901 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 120 211 194 141 1438 595 54 580 99 261 285 265 167 212 95 68 243 388 130 53 1321 630 189 133 61 86 63 1013 77 139 74 82 637 74 67 72 73 136 82 84 74 890 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 56 53 62 123 67 107 61 94 84 72 70 54 68 64 80 72 60 88 85 65 86 73 62 86 112 84 59 61 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 268 170 60 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 58 70 108 81 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 51 81 63 72 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 949 1817 2739 2213 341 2935 238 2815 3058 3242 3426 2556 1466 296 2079 540 1904 2653 3206 1955 1085 1929 1363 847 1082 2504 630 2722 3245 1171 3154 2884 773 1337 2604 1132 2196 1919 1072 1753 2805 2248 1115 1198 3058 2507 993 3257 500 3457 2590 1854 2375 3179 688 2913 942 3184 881 1377 241 453 1572 2489 655 1622 2572 2948 2418 2932 2740 168 1897 1066 3143 2236 2364 1672 2165 1664 785 2632 2013 1118 3334 2843 3011 2696 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 3119 1968 2446 3133 2620 1702 2175 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 91 69 78 59 73 64 78 74 83 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 60 63 55 52 70 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 76 366 141 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 220 163 157 369 103 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 196 63 68 88 178 153 70 54 103 153 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 78 73 71 111 66 79 60 59 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 54 62 67 69 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 67 57 99 71 173 87 64 73 70 72 59 84 111 71 84 66 74 66 188 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 62 99 62 83 110 58 84 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 437 239 231 838 290 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 91 65 56 57 495 362 93 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 71 66 57 58 188 61 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 78 63 76 89 100 69 117 92 77 82 69 61 109 76 85 64 74 84 71 95 141 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 58 118 64 94 69 105 167 69 59 92 67 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 116 98 123 105 94 98 83 108 64 84 75 67 162 75 92 80 122 61 69 75 121 56 68 82 79 83 64 73 94 60 82 132 65 79 96 85 70 84 111 92 132 140 160 93 114 87 84 61 110 68 66 112 62 84 135 97 57 83 68 83 180 111 72 80 74 196 66 98 140 67 73 69 74 66 84 74 93 121 71 87 150 86 125 79 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 110 62 92 92 56 82 104 78 70 80 85 79 80 85 78 55 67 60 65 106 64 111 102 68 95 62 80 78 77 63 81 56 64 80 106 55 86 68 74 104 61 75 64 68 57 58 85 83 66 96 54 61 66 95 72 59 81 111 113 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 76 67 82 67 78 69 50 90 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 601 541 436 773 606 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 72 50 61 54 59 54 57 84 60 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 62 68 52 76 84 73 74 86 59 74 62 93 85 52 54 77 67 68 54 63 54 75 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 58 53 176 141 462 82 195 121 111 79 132 159 76 116 71 101 125 72 63 88 51 118 51 79 74 87 66 114 65 97 137 74 196 141 139 107 163 151 87 69 86 119 115 66 139 60 81 146 79 102 242 503 118 93 65 79 125 88 237 127 249 102 57 56 97 124 64 97 69 75 68 129 76 153 60 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 83 69 62 71 62 62 75 80 73 73 78 76 114 61 65 71 86 84 67 86 61 62 96 69 114 101 98 74 93 57 56 58 67 53 59 101 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 69 120 55 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 58 59 63 114 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 183 132 245 85 412 444 1039 343 330 176 146 163 246 150 235 92 125 243 352 148 127 334 68 194 62 278 220 133 92 121 541 80 183 130 86 55 254 148 106 96 308 55 287 239 131 314 162 104 510 130 205 591 197 97 211 190 447 276 256 60 237 299 227 184 81 142 352 138 161 65 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 3519 22198 13222 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 128 166 163 124 237 192 153 197 302 72 70 140 230 130 173 252 99 93 109 99 274 57 164 72 86 255 124 80 179 321 61 196 153 161 117 205 254 171 236 255 283 192 77 148 108 228 195 269 77 109 76 211 155 67 115 96 93 183 156 195 146 173 226 185 67 118 122 92 107 145 244 95 165 61 74 245 191 335 157 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 110 238 84 85 97 73 75 109 61 128 85 86 131 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 3969 420 8370 5974 104 1409 56 1661 1793 854 1318 4591 7258 1470 4226 2420 4532 901 495 2686 1686 92 2188 6224 2271 2510 2591 2103 1652 3771 2453 1141 2576 3934 1237 3526 7880 2472 3697 4925 580 3638 2047 817 4147 5034 1524 2338 3335 5411 4652 5741 1165 3646 854 2851 466 2448 6258 75 134 2231 1392 3649 4143 775 74 612 2251 5781 100 3172 4257 2120 563 597 4575 2912 3631 2152 93 4897 3506 704 553 624 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 76 137 70 123 81 96 120 148 103 147 79 74 70 92 187 83 96 109 125 81 120 117 134 121 115 120 80 57 117 123 81 69 182 82 69 70 145 75 108 177 76 57 65 84 75 117 70 143 161 84 128 60 85 141 95 161 115 52 93 60 69 123 107 64 144 109 51 120 80 106 105 104 90 162 175 168 108 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 67 53 107 84 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 140 132 243 247 227 227 206 139 246 184 156 271 82 125 237 181 152 168 136 193 167 170 218 121 124 387 143 125 218 180 274 156 177 200 200 207 165 147 116 217 174 130 172 238 233 264 237 231 220 159 250 138 192 229 259 184 142 177 149 161 205 222 184 191 140 162 263 193 145 149 217 131 453 147 209 232 139 195 125 164 127 105 159 227 135 221 115 162 164 177 167 158 241 153 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 212 93 73 418 539 273 325 338 112 83 107 192 317 148 57 117 451 562 482 102 530 312 72 179 115 109 77 156 178 432 60 383 111 66 311 155 141 74 157 301 248 275 66 78 96 402 239 184 186 240 255 83 54 248 207 329 167 136 114 54 182 264 442 246 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 156 143 307 316 866 105 229 465 242 197 81 208 147 185 286 164 172 229 167 286 126 181 226 173 112 251 171 166 269 206 228 138 215 168 109 267 228 157 174 305 118 173 182 260 245 290 228 204 322 151 171 146 107 113 295 165 171 234 209 89 232 201 150 336 248 428 944 193 128 191 201 147 187 143 131 252 760 195 152 160 121 159 117 219 125 244 163 90 185 211 185 170 225 115 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 101 72 182 130 341 462 192 92 211 421 124 349 183 101 124 138 64 83 261 220 287 82 418 515 209 463 145 72 287 58 311 251 135 180 492 125 101 152 117 143 129 267 91 137 160 63 105 381 69 100 136 141 412 141 88 72 201 120 69 105 154 113 182 253 112 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 62 69 70 64 52 132 116 72 50 113 82 75 66 97 68 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 109 193 223 154 219 284 197 109 205 173 244 88 172 153 159 112 220 198 215 80 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 102 95 215 107 682 52 398 85 82 103 104 82 77 102 57 97 66 67 50 60 69 92 90 65 122 70 72 63 71 86 80 57 66 54 305 499 73 68 376 103 72 69 67 76 111 144 71 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 333 158 488 606 421 105 326 151 234 146 211 728 508 267 496 114 276 187 274 642 518 126 337 440 358 184 171 164 78 228 172 417 468 474 180 464 604 119 360 495 395 273 609 628 248 546 211 187 370 210 292 535 354 267 348 337 286 163 186 579 189 397 401 117 490 516 374 196 101 279 256 261 701 302 195 124 310 403 167 607 265 123 399 386 228 153 159 201 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 84 123 173 219 57 253 56 271 120 96 162 115 79 95 114 56 68 125 273 179 142 113 114 69 176 364 183 333 268 186 90 139 72 119 67 110 316 410 210 250 253 138 212 111 159 175 77 204 161 140 210 66 174 74 104 69 132 205 178 86 270 199 152 220 248 208 90 118 106 202 93 181 203 74 198 122 152 166 187 106 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 706 463 267 518 416 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 310 209 280 263 65 110 89 87 109 66 99 241 101 204 63 181 85 79 61 63 102 91 63 132 237 130 128 72 75 53 79 107 81 65 62 130 118 107 87 163 79 68 73 95 84 103 107 182 80 109 160 99 129 76 379 423 92 134 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 74 61 56 111 165 105 95 75 57 68 72 72 87 64 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 75 71 102 97 81 78 104 68 94 86 68 118 74 97 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 82 137 62 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 54 78 62 70 90 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 62 58 89 80 63 77 57 70 57 55 58 95 62 65 53 102 62 99 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 88 115 102 55 79 117 66 92 79 70 97 97 58 114 54 77 60 101 113 64 72 77 95 91 86 91 73 59 66 58 74 57 54 101 69 93 88 94 111 64 95 71 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 1268 132 86 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 19619 6696 24272 22971 288 1670 228 1897 6191 4663 249 878 1256 100 608 437 851 10506 5570 3356 2801 134 6107 706 366 10094 394 2208 1388 540 2462 5089 490 1971 7880 2084 863 137 459 548 1463 4252 249 4206 294 621 633 11132 120 4478 673 1837 1043 226 129 4613 352 7886 659 1218 229 314 1826 1220 195 1563 6703 202 163 1261 1877 200 4359 1714 5501 5359 3671 2252 581 3531 9925 153 15967 603 213 253 274 13606 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 5183 1024 10763 8008 1720 3339 1102 3582 2926 1362 2391 12927 6945 1819 9750 4467 12402 1090 1254 5263 5226 282 4335 5631 8172 2154 5956 3926 1859 9269 6337 1942 3401 5038 1616 4250 11546 175 8146 10083 5337 1244 4891 4773 2524 12153 9450 1704 2579 3292 5140 4956 4161 2972 2805 1671 4165 1088 7874 7907 1141 1750 5592 3011 3207 5430 2566 203 777 3510 3348 1082 7258 3796 2397 708 1273 4870 2927 5096 3632 276 7732 6587 323 2247 1528 1141 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 200 180 166 217 132 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 81 149 143 164 116 73 84 124 67 166 106 61 177 139 88 152 135 76 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 81 98 93 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 108 151 79 2614 111 1901 152 122 111 85 179 74 100 79 108 51 64 70 91 147 54 121 88 88 153 169 82 70 82 62 88 81 81 59 55 69 82 118 138 118 58 65 90 74 68 985 1863 111 97 76 79 71 120 968 117 83 172 57 57 87 75 71 58 74 71 111 127 90 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 136 106 301 311 262 312 342 181 239 435 238 71 275 119 255 124 155 398 231 61 86 188 198 579 119 438 256 176 422 227 112 326 119 261 396 196 285 281 176 181 234 223 422 124 364 88 285 204 356 187 195 125 157 116 129 197 327 253 183 124 306 214 76 125 213 220 279 242 319 88 164 287 150 415 120 61 242 172 138 210 130 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 89 63 134 212 559 71 491 92 213 114 127 362 181 60 246 64 91 80 107 193 170 104 199 129 189 68 103 97 114 97 184 220 264 151 234 141 117 163 159 138 233 125 96 122 118 174 150 85 114 121 75 59 128 418 409 625 70 132 214 122 60 119 113 311 128 96 173 74 125 74 146 139 203 191 94 120 78 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 53 53 109 88 80 56 84 65 123 59 59 84 65 59 71 124 104 72 68 77 59 90 105 70 53 67 75 65 61 95 70 106 71 99 88 113 57 61 66 57 84 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 189 208 79 460 84 229 350 84 241 136 207 89 279 130 109 279 227 144 245 282 377 122 355 148 306 111 287 131 78 126 393 235 73 127 174 82 137 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 1346 1425 1791 2701 1770 942 795 1399 1123 1017 2068 1442 415 1088 228 382 1247 723 641 450 66 874 387 441 1541 226 1476 1006 249 1461 750 97 448 991 473 724 74 694 475 1484 742 273 3085 1111 396 1008 92 1170 576 546 1074 2598 58 565 207 1411 236 644 676 1430 530 666 66 634 714 152 1473 1566 1490 995 381 417 862 1580 594 520 572 609 751 186 1609 434 124 2115 2452 1801 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 67 77 74 108 115 139 88 88 69 89 103 53 77 96 51 64 68 76 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 231 232 200 394 112 312 125 84 368 420 274 433 54 71 75 335 213 138 84 197 146 241 146 250 112 71 140 146 206 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 81 584 599 401 668 1296 1295 72 107 1064 72 235 224 128 122 563 558 108 697 730 186 776 215 144 153 66 55 103 642 823 88 163 1559 1168 216 646 132 633 186 81 1237 170 104 169 88 718 155 100 159 186 991 280 70 258 77 714 89 71 152 161 186 100 1055 1513 76 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 66 218 94 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 124 99 8443 11515 9023 13602 817 659 10172 2348 4853 568 121 317 4711 2242 13606 6978 3008 13381 1052 321 628 5416 6239 1144 1132 11981 10846 3673 1017 414 494 9390 1157 120 3223 725 4988 1622 1303 9361 245 906 214 963 107 193 604 8947 14635 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 76 156 164 57 125 75 137 59 74 67 60 131 97 69 113 67 108 87 62 64 98 87 88 93 71 94 123 58 63 81 93 93 80 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 87 310 291 332 433 317 128 128 150 138 176 113 433 143 182 82 155 370 121 286 321 101 374 1435 137 112 247 64 196 211 103 320 154 467 149 175 603 529 113 90 65 400 1307 83 80 162 76 149 223 191 837 957 165 106 281 137 791 80 1314 283 157 117 75 84 446 468 178 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 1053 1399 695 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 1957 2909 584 1177 2503 188 71 247 98 181 144 56 74 1446 92 2746 3215 156 2582 72 69 96 93 77 61 141 163 1141 196 1757 1219 249 115 846 122 1706 107 2837 297 318 162 147 1061 146 260 65 185 675 983 104 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 65 63 141 216 161 131 59 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 351 267 423 514 101 409 57 63 590 394 354 372 600 255 138 469 131 260 261 413 405 283 319 155 265 225 639 101 611 414 158 568 402 197 267 149 310 418 294 293 222 433 563 131 220 621 539 167 483 253 400 242 246 67 373 462 226 336 105 364 133 347 64 111 305 255 225 359 314 521 414 437 384 298 274 290 261 379 335 274 355 218 381 404 228 404 410 596 327 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 83 127 71 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 59 489 1249 642 61 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 69 65 64 59 59 85 79 77 76 75 76 79 84 63 54 62 59 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 60 137 65 78 70 64 70 53 81 116 79 57 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 210 194 100 86 58 139 86 121 68 68 69 104 91 52 59 92 72 103 271 58 72 58 82 155 65 110 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 64 88 97 70 57 63 63 189 68 62 83 62 82 55 118 64 96 61 71 74 51 76 136 73 148 111 54 74 159 59 79 104 65 60 63 116 76 88 78 67 158 78 199 82 69 70 59 124 77 71 167 59 229 78 101 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 732 487 364 617 279 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 112 105 215 159 50245 30571 81 69 73 132 92 76 90 109 70 97 87 81 80 90 56 60 65 69 105 62 115 66 27801 46372 86 61 64 29127 102 74 109 82 67 90 147 211 54 114 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 63 143 96 109 158 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 6514 3146 12674 9878 2319 2766 1803 2324 7123 3288 2519 20538 11918 4739 16744 5079 8467 2401 14919 16379 13276 2210 6803 13245 11674 6280 5049 4283 2079 7849 5091 13969 7696 15374 2680 15885 17940 923 12930 15417 5290 12792 10017 18148 2420 19293 8441 5592 7706 7275 4529 16888 5466 1977 8401 15946 6528 3046 6879 13824 1296 3121 15130 2420 8991 15637 18543 1593 1532 7270 3188 1691 18617 13463 7022 2744 14161 17359 4506 17176 3749 1420 12302 9447 2778 2014 1532 2426 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 2397 8689 4267 4676 5179 65 5388 6389 5422 5353 5744 3871 137 3689 1978 3851 8486 8013 7032 5308 7291 1743 3146 2113 5574 1695 5588 5466 3474 5481 6874 317 3082 8952 2465 4030 7207 3766 3451 5295 8481 385 5829 5512 5932 2977 5510 258 7861 6377 3061 6107 5220 294 9026 1386 7955 2752 3025 6020 5954 254 2383 8146 8148 6037 5949 5431 7695 2336 5963 8186 8515 3177 7466 7015 1115 8827 2866 2401 8866 6609 5337 6476 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 4473 4579 4045 4956 3457 3348 2850 3524 4250 2575 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 85 403 210 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 104 55 105 59 921 80 372 140 159 188 98 148 87 177 109 118 107 90 61 68 70 361 101 60 206 259 113 66 51 144 154 130 152 115 127 63 237 113 144 182 115 122 151 589 149 82 131 145 154 102 79 296 128 89 58 65 69 88 157 105 81 187 254 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 95 96 306 133 624 119 674 864 4764 3133 1721 2349 137 1033 86 145 148 174 72 600 4721 70 284 81 124 764 141 99 141 75 108 248 62 768 831 310 111 2740 1604 121 1262 72 3865 229 102 339 3191 123 117 81 217 563 810 77 65 179 83 78 935 386 174 450 99 3563 95 153 168 95 78 194 114 74 2130 2551 152 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 76 64 71 78 57 57 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 69 247 59 767 86 601 744 4173 2808 1766 2131 98 839 119 119 165 571 4109 249 113 660 85 90 100 61 57 126 593 742 214 76 2658 1298 97 1227 3414 206 69 220 2740 111 96 54 130 504 858 70 68 115 70 857 375 166 412 75 3443 93 138 58 147 63 76 1832 2229 115 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 2933 2448 1978 3344 87 1416 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 628 392 599 750 342 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 101 97 506 170 1416 139 953 977 4573 3252 1153 2634 212 118 1222 77 151 333 252 189 94 185 142 438 4841 57 281 128 808 153 215 302 96 195 489 298 630 598 456 577 233 254 2137 1605 81 1138 172 3768 220 372 575 2796 335 214 96 122 123 492 1274 1724 245 425 187 214 442 855 542 572 648 299 210 3031 64 151 134 391 289 87 323 245 282 513 2096 2472 176 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 53 61 172 72 145 1163 1096 693 70 430 173 199 138 142 109 491 564 120 1171 897 312 75 74 1084 109 68 79 497 124 116 67 58 790 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 265 168 81 212 263 115 143 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 102 114 108 148 70 431 105 59 143 79 272 116 123 100 73 72 129 78 62 508 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 224 184 85 480 351 94 305 147 452 96 63 282 161 124 435 323 155 234 98 120 233 223 246 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 442 199 67 148 184 116 81 172 275 129 121 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 81 237 70 83 75 244 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 129 63 67 78 71 92 81 72 69 61 76 66 73 63 76 74 88 74 82 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 464 161 471 113 72 767 313 492 353 65 123 210 123 262 300 297 188 150 329 155 428 64 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 292 761 652 476 425 1146 449 2784 3116 2229 1872 521 812 415 310 440 992 1432 298 240 469 211 249 195 4593 203 2074 1392 598 3144 2321 112 302 866 294 728 379 437 358 1561 986 125 264 2020 645 471 2516 59 2625 1161 204 2027 1904 77 775 189 1290 227 764 106 392 370 1176 72 308 1016 988 884 1475 1481 77 471 272 2848 1043 899 200 1377 252 73 562 330 205 943 1476 2326 1408 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 79 95 113 382 322 292 91 317 217 87 96 70 57 380 239 61 139 75 137 60 522 117 102 75 71 267 72 91 82 320 560 121 222 56 53 293 122 230 81 401 81 194 122 148 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 68 66 227 140 119 253 98 59 70 272 152 59 135 64 126 67 138 118 72 404 269 121 66 79 63 140 96 98 90 75 139 297 86 107 173 120 80 55 104 104 101 125 107 97 142 285 52 188 139 82 67 163 102 83 142 108 71 138 95 100 133 127 77 106 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 59 120 77 62 103 55 151 125 97 97 67 108 128 108 224 99 66 87 115 57 69 94 81 118 67 93 95 125 105 65 89 81 58 64 82 64 69 74 111 73 101 109 84 55 124 54 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 870 2084 784 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 79 91 71 67 131 75 129 85 86 79 148 70 69 64 86 56 94 64 56 85 71 62 75 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 474 506 463 699 284 467 191 618 468 398 392 398 242 346 196 188 382 1242 766 583 172 211 464 162 975 138 730 404 183 794 1212 143 135 214 744 216 171 111 614 1686 377 449 334 290 511 79 406 218 156 626 408 717 103 533 186 468 201 292 462 166 250 921 215 501 602 654 151 409 258 229 470 815 215 342 816 188 493 526 315 243 406 680 516 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 4910 7229 10038 9181 7962 2835 7341 4197 4687 3182 4339 2923 2251 265 2043 665 1715 8860 3580 2700 1590 874 3728 2586 1297 6827 740 5408 2376 1442 4630 2933 637 1701 9018 1348 3905 879 1251 1952 3934 3618 783 2174 4250 2850 1155 3488 330 4274 3047 1687 3067 3399 529 1953 1484 9516 981 2483 2840 9685 1866 2099 450 1582 2355 2447 2054 3852 2755 7744 2420 1112 4049 9407 1842 1832 2455 2313 4364 1024 7351 1992 3471 3140 4683 9723 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 54 262 167 111 106 99 66 69 126 111 54 66 70 91 92 80 75 67 69 325 70 133 62 61 51 64 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 180 156 111 252 110 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 68 85 108 203 156 154 56 178 132 80 55 284 96 71 114 163 128 102 71 174 120 133 69 201 140 140 61 78 107 60 111 114 111 172 75 76 138 100 195 114 102 135 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 757 564 1494 2223 1126 2010 8329 7213 2545 948 721 816 167 561 1140 7429 5743 3851 679 1052 417 10300 199 2289 1222 364 1987 6817 5286 1006 4506 319 416 659 3191 8533 5478 2153 936 296 8880 6616 1011 5505 3083 1911 5449 460 1388 337 1470 4430 1018 4020 6784 1122 1821 2147 6946 4261 7710 948 5330 5589 2261 5675 648 1549 151 1450 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 136 72 50 55 136 67 93 53 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 52 81 55 78 55 62 156 62 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 623 396 928 1290 557 736 1126 990 932 687 645 709 111 344 853 2355 1760 1206 303 365 313 2024 144 997 571 197 929 2817 624 425 604 538 352 448 1100 2386 1479 934 598 216 1279 911 520 649 1005 807 2158 164 698 193 315 1268 450 643 2601 658 1279 659 2006 551 1131 484 2128 753 460 1885 302 826 248 651 970 838 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 6459 8813 7204 6079 9070 6501 2020 5868 834 3436 5243 3519 2324 827 2861 9515 1176 9536 6943 1954 8364 4687 3604 3212 2148 2882 4539 3984 5809 3055 8800 6486 1778 8091 5562 3185 3994 2840 8325 3462 678 1954 1782 2616 5966 2837 4184 7211 4805 3976 4399 2965 6811 3633 3925 1447 3412 1101 8075 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 422 916 112 1754 977 790 4075 1383 253 1064 123 396 569 374 212 121 522 2170 125 2020 1047 226 1732 508 377 342 258 510 807 468 684 339 3583 1301 191 1248 770 340 452 329 3113 385 55 212 185 162 312 765 321 448 1720 602 413 492 367 938 378 423 185 387 124 2174 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 76 66 601 222 221 57 88 115 103 70 68 104 157 69 497 243 441 61 282 366 597 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 88 162 88 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 158 136 100 178 57 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 61 135 115 63 97 115 98 337 161 101 59 99 64 109 199 159 116 70 76 105 203 189 76 148 129 113 106 71 142 72 82 163 177 172 134 161 203 164 141 60 63 130 70 115 197 92 113 77 78 56 122 73 62 124 178 100 233 271 117 193 58 124 78 113 92 138 61 111 106 96 91 173 263 86 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 55 297 97 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 572 483 60 78 235 600 74 335 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 63 64 66 101 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 2676 5103 7394 6275 886 8079 648 8186 9390 9416 8832 7459 4275 830 5902 1456 5376 7434 8402 5620 2973 5215 4059 2273 3124 7689 1698 7459 9495 3144 7436 7199 2154 3820 7198 3027 5916 5445 2884 5082 7993 6297 3003 3464 9470 7003 2802 8467 1302 8612 7315 5218 7273 9218 1889 8426 2433 8089 2442 3907 616 1218 4362 7520 1791 4244 6763 8221 6946 8482 7742 438 5623 2909 9206 6234 6863 4675 6033 4784 2226 7407 5593 3209 9060 7805 9461 7362 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 7959 6386 5913 6265 5699 3847 5231 5352 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 73 117 59 146 92 79 90 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 70 79 67 53 80 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 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 338 225 174 707 274 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 644 406 76 117 76 77 67 57 408 1062 66 336 76 57 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 54 73 99 87 96 93 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 740 403 374 1542 548 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 242 124 71 70 97 103 95 426 133 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 76 82 74 57 62 90 52 81 75 61 91 53 58 66 58 74 76 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 189 185 279 314 159 106 84 90 283 170 165 223 88 211 132 149 195 55 213 114 128 172 183 157 126 100 115 312 99 188 124 272 151 134 196 113 109 236 113 147 142 255 230 164 228 236 260 109 149 148 194 103 228 161 258 86 152 94 196 200 102 98 109 178 88 105 140 175 242 97 125 239 131 177 119 100 151 99 64 108 120 273 65 134 120 82 240 222 306 124 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 74 239 248 119 139 128 117 232 59 68 175 102 157 82 148 203 90 79 149 86 57 339 146 157 90 58 117 333 176 52 294 239 275 56 92 173 370 169 140 52 68 52 184 112 306 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 183 157 197 255 225 127 133 261 179 234 161 196 131 108 210 180 166 152 135 247 144 241 237 204 124 215 143 213 236 181 130 96 245 232 184 194 200 170 218 212 147 209 192 177 277 193 244 191 290 128 182 105 118 118 222 142 196 227 174 142 162 203 109 313 221 216 250 150 192 214 172 192 211 119 204 174 151 174 121 204 178 83 150 155 177 195 232 160 193 198 292 220 219 127 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 178 154 110 217 182 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 66 62 78 55 55 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 62 140 85 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 62 59 98 270 93 80 65 73 63 85 72 86 69 122 57 67 86 63 55 73 133 154 54 62 111 58 57 91 66 75 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 787 5032 3004 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 61 69 60 61 66 52 63 53 67 51 58 63 65 57 89 69 58 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 59 63 107 65 106 93 128 112 65 56 62 69 52 63 64 81 79 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 66 169 160 113 208 52 85 219 157 164 89 193 192 136 100 134 73 147 92 243 104 290 175 110 125 171 110 171 112 131 178 197 103 141 130 70 99 175 118 114 146 138 141 165 118 170 61 160 117 116 86 107 62 93 258 96 82 106 123 169 144 125 87 140 117 167 106 94 210 165 101 160 136 68 103 160 103 146 152 137 102 122 83 126 201 231 234 115 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 1071 137 2217 1580 388 489 472 233 360 1259 1842 410 1113 670 1180 300 137 779 500 628 1701 603 716 724 552 454 1018 668 331 682 1063 355 968 2057 674 1009 1318 151 933 537 261 1089 1357 416 687 930 1521 1294 1537 294 996 267 780 144 661 1654 613 409 961 1155 188 181 607 1594 909 1169 569 152 179 1249 806 966 605 1283 976 192 157 194 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 68 50 64 90 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 77 70 86 59 68 84 70 66 72 74 65 70 65 83 96 57 64 54 69 63 61 61 74 99 74 70 59 109 58 62 86 61 73 74 52 90 55 50 53 56 74 70 68 63 70 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 86 166 235 119 126 140 63 96 132 62 180 227 214 232 105 75 204 166 119 63 62 143 94 109 145 96 58 123 96 106 101 90 143 54 58 102 171 106 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 70 54 67 67 67 63 61 57 65 64 62 52 55 92 69 63 188 61 161 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 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 1676 1199 2804 2070 819 5241 72 1157 6117 2947 1937 3373 6251 2226 575 4829 1554 3075 1768 1321 2012 1476 787 1285 3865 3421 4160 1706 6139 6929 3373 6381 1182 557 1488 1098 1227 3761 581 4306 3522 2369 1608 950 1048 2870 6722 2033 2150 645 2510 2362 1796 2462 3577 724 972 1161 1403 1890 2720 779 710 2252 5422 895 1487 928 1109 2033 2543 5748 480 1539 1529 2142 1605 1235 1426 3280 2121 1354 1052 1986 2471 800 2657 3932 1627 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 71 119 118 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 121 154 200 132 79 84 67 210 162 73 141 76 59 70 202 156 100 125 134 59 66 62 54 113 153 130 137 197 92 135 122 99 187 200 159 74 67 103 63 87 176 96 76 118 80 69 64 75 169 102 129 162 129 109 69 115 61 87 213 92 61 64 79 121 180 67 110 133 80 73 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 55 87 105 121 151 164 61 77 92 76 147 102 87 68 55 80 229 108 165 168 117 58 75 60 61 191 223 121 141 150 86 70 98 101 84 75 53 121 113 81 118 73 151 103 92 126 130 125 62 77 101 104 111 64 127 78 89 105 70 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 91 172 187 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 80 85 91 80 77 65 52 55 55 76 93 75 57 143 197 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 68 53 61 70 63 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 64 84 64 76 79 76 66 53 65 54 77 53 59 68 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 15014 4932 18133 16966 240 1262 169 1551 4805 3709 191 680 960 104 462 361 680 8054 4198 2614 2108 90 4712 560 287 7673 330 1685 1103 426 1925 4070 348 1418 6221 1513 699 111 368 446 1172 3302 180 3351 234 514 504 8425 77 3480 529 1443 833 165 99 3536 279 5945 468 959 153 252 1398 930 138 1192 5123 150 124 1042 1575 156 3389 1432 4267 4233 2857 1827 479 2804 7560 109 12345 482 156 216 229 10537 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 7095 1492 14225 10612 2462 4461 1516 4820 3973 1836 3238 17006 9249 2535 12830 6154 15479 1422 1730 7183 6970 381 5948 7524 10923 2930 7867 5242 2513 12305 8374 2648 4535 6622 2149 5669 15030 247 10563 13178 7087 1696 6580 6388 3515 16186 12530 2335 3485 4532 6916 6655 5423 3984 3841 2292 5789 1466 10290 10480 1583 2449 7540 3999 4252 7293 3495 277 1059 4898 4534 1489 9421 5275 3404 925 1815 6844 3999 6802 4918 342 10091 8881 417 3019 2073 1515 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 75 100 63 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 82 68 61 122 362 63 255 69 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 65 805 372 55 67 77 60 81 63 62 59 60 69 266 533 55 52 328 77 51 60 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 79 72 170 174 132 173 185 78 127 233 126 162 68 131 69 77 207 122 86 122 324 77 242 147 102 233 111 177 89 121 217 103 156 158 78 96 133 123 242 75 190 70 147 95 208 80 101 64 193 74 84 108 181 154 78 65 166 115 61 86 119 129 137 177 105 138 85 211 129 96 73 121 80 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 56 96 296 265 109 61 147 92 99 63 98 89 100 72 99 64 87 104 122 73 124 76 68 80 72 64 126 66 56 68 77 71 64 65 61 57 207 201 310 82 119 64 60 52 136 59 95 71 99 94 52 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 67 88 74 128 77 95 62 68 167 77 80 61 72 127 52 64 85 129 98 73 98 80 72 85 98 81 108 77 59 74 78 66 98 64 65 130 90 116 88 120 103 167 64 139 80 75 61 54 89 109 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 97 124 233 59 138 195 112 62 103 166 82 60 169 112 86 115 149 212 194 92 166 60 141 72 69 201 116 89 97 77 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 709 762 930 1303 603 482 308 735 584 530 1039 748 195 573 111 182 676 375 285 233 452 203 233 836 111 743 514 110 760 409 237 492 259 396 326 235 736 378 97 1534 606 208 549 595 275 289 538 1333 304 108 770 112 332 207 514 271 328 310 356 756 801 739 362 232 227 452 861 297 264 294 312 381 98 810 222 71 1066 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 130 108 126 183 183 203 210 129 207 171 88 92 73 157 106 110 90 54 56 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 51 302 314 193 306 861 905 53 72 729 159 73 71 97 375 277 74 394 388 86 407 92 99 74 78 461 523 249 951 799 108 330 90 284 88 838 111 109 392 98 68 101 140 652 130 126 358 93 73 122 656 968 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 70 4759 6378 4971 7653 448 365 6038 1302 2606 309 72 163 2576 1205 7807 4050 1474 7596 604 118 332 3042 3444 603 642 6654 5914 2125 621 242 212 5131 622 63 1636 415 2650 853 729 5390 108 533 91 515 91 289 4839 8103 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 198 427 81 389 919 119 866 658 203 313 229 136 152 98 458 367 543 362 363 419 319 326 352 107 215 129 499 414 577 328 201 276 115 485 134 304 258 174 96 424 487 103 308 87 193 272 423 519 585 544 252 494 162 355 335 97 343 236 54 462 235 129 75 374 111 471 145 424 480 476 195 79 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 3267 184 738 164 113 241 184 63 91 92 98 268 84 110 103 228 79 151 174 58 223 823 79 58 110 110 100 58 181 82 261 96 109 348 298 66 239 743 57 78 719 1961 89 119 125 471 472 92 963 161 69 480 732 146 76 59 239 264 126 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 637 454 484 603 357 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 888 1221 224 513 1030 64 115 82 63 539 1431 1087 69 1001 63 89 429 89 802 522 112 55 333 736 57 1177 113 122 77 439 54 102 61 286 415 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 98 173 99 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 173 122 200 252 204 292 176 144 196 335 133 232 144 122 218 193 152 169 74 140 102 323 78 304 195 87 290 186 83 115 82 172 224 161 175 134 191 269 112 282 285 108 251 123 211 145 125 173 223 99 149 140 108 208 163 98 121 158 148 264 219 191 213 151 126 140 148 166 171 148 159 107 179 159 103 168 188 320 155 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 781 378 256 596 288 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 60 79 71 51 92 60 58 64 76 102 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 59 69 122 58 73 90 74 66 104 123 94 116 70 81 67 69 89 63 118 76 177 60 101 58 71 162 204 70 94 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 336 226 227 230 141 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 249 71 198 185 43579 152 27355 52 61 58 61 111 103 58 58 75 58 245 160 59 89 60 74 85 56 72 75 120 62 52 85 89 111 66 67 24552 42017 64 211 90 76 75 79 25946 78 101 83 73 78 51 162 203 113 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 3757 1808 7280 6026 1432 1641 1085 1344 3997 1936 1366 11921 6986 2794 9507 2887 4761 1386 8784 9694 7705 1277 4046 7668 6853 3599 2998 2527 1245 4604 2992 8194 4366 8970 1593 9082 10310 567 7570 9070 3190 7327 5558 11053 1473 11521 4857 3326 4585 4251 2787 9854 3279 1154 4810 9703 3739 1779 4107 8107 754 1788 8706 1440 5187 9073 9885 930 938 4091 2045 946 10994 7766 4096 1588 7870 9836 2697 10241 2228 811 7238 5574 1589 1220 926 1399 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 1715 6291 3070 3272 3600 3759 3732 3954 3829 3971 2683 75 2638 1426 2731 5617 5976 4887 3769 5075 1240 2216 1551 3830 1289 3911 3685 2427 3653 5187 243 2206 5218 1722 2801 5175 2570 2611 3410 5858 282 4118 3884 4359 2115 3532 168 4539 3936 2134 4324 3740 193 6341 974 5038 1881 2190 4268 4058 181 1703 5357 5297 3998 4165 3470 5545 1780 3957 5294 5955 2303 5231 4964 793 6472 2007 1694 5885 3765 3665 3745 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 3796 3414 5276 3608 4434 2960 3756 4089 2708 5191 3984 478 1736 2343 3719 1749 4338 1903 2976 1527 4522 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 611 195 1019 502 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 68 63 54 3531 1202 100 87 119 78 97 66 59 84 83 83 231 62 134 165 84 157 113 78 72 157 132 153 96 62 76 476 2250 96 74 97 100 95 61 1099 94 60 79 51 100 69 59 117 136 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 63 161 97 333 367 470 2350 1647 916 1291 65 585 70 87 63 89 343 2433 54 164 376 72 79 65 71 134 52 402 469 157 62 1511 866 69 707 64 2096 86 81 156 1746 65 125 298 400 94 515 239 96 239 1913 69 78 109 97 1159 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 132 426 332 400 2250 1527 959 1134 457 60 61 81 311 2223 127 335 71 77 329 410 121 61 1475 704 666 1890 99 119 1458 71 73 71 272 467 61 74 457 212 99 211 1865 71 53 66 989 1176 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 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 2000 1662 1398 2280 61 991 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 956 706 682 1043 559 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 63 76 174 93 657 61 396 457 2214 1618 587 1326 72 551 85 80 68 66 260 2189 182 112 389 97 86 60 110 61 383 306 235 110 1130 716 539 94 1915 109 67 238 1320 121 78 172 547 641 125 110 79 163 479 175 172 259 57 1347 67 136 141 106 83 122 1036 1202 97 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 70 106 124 847 820 82 559 348 142 157 120 127 61 87 391 460 116 855 691 256 52 93 72 785 74 65 69 395 119 132 63 599 894 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 180 132 108 203 89 98 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 66 77 269 75 66 164 72 310 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 90 228 156 151 61 215 126 220 162 68 110 73 103 104 118 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 90 166 156 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 244 116 145 81 92 175 53 82 81 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 254 228 72 306 159 128 92 132 82 171 77 210 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 180 539 425 297 231 856 231 1947 2008 1534 1264 336 585 291 182 340 706 1168 197 136 328 174 208 131 3206 166 1725 1116 398 2257 1576 111 202 643 145 419 300 275 238 910 869 70 177 1523 455 319 1666 1775 1050 120 1345 1263 555 773 173 488 200 184 928 56 208 701 705 603 1268 978 325 183 1922 692 627 149 919 154 372 188 222 663 978 1531 937 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 167 68 130 153 477 186 340 68 65 67 172 135 83 105 204 127 61 90 96 100 265 96 59 170 73 78 380 680 86 115 72 86 190 80 343 132 84 211 80 112 155 189 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 154 76 124 198 197 87 84 85 85 86 57 282 174 76 93 61 60 66 211 71 131 64 80 70 62 88 56 104 88 201 114 88 61 98 79 56 101 69 108 66 96 76 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 68 87 58 77 79 117 60 66 59 56 54 58 86 64 58 97 75 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 746 476 1082 460 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 58 94 54 94 57 94 64 60 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 325 365 314 434 179 312 115 390 299 262 247 276 162 219 116 124 252 825 511 364 113 132 290 54 643 91 486 270 122 527 782 62 104 101 150 488 154 124 67 399 1111 240 308 205 206 341 279 156 72 373 241 492 68 353 137 314 129 205 316 78 180 602 144 322 403 414 96 269 173 168 358 544 137 206 537 117 360 346 222 153 261 488 328 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 3248 4762 6622 6273 5096 1777 4583 2747 2948 1793 2668 1793 1532 181 1302 461 1080 5897 2225 1734 1040 559 2557 1664 863 4285 500 3397 1523 912 2862 1907 420 1034 6064 864 2445 561 843 1264 2454 2264 486 1420 2685 1801 760 2237 215 2736 1944 1082 1903 2203 347 1174 939 6404 629 1555 1715 6199 1194 1379 292 986 1532 1578 1273 2426 1757 4699 1417 748 2537 6469 1085 1224 1519 1504 3083 672 4832 1240 2214 1991 2990 6553 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 231 132 72 75 61 74 69 64 63 253 118 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 148 154 109 241 98 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 87 61 69 78 156 108 106 123 104 60 52 234 104 88 118 207 144 142 107 113 154 105 118 84 122 83 98 136 61 98 80 143 95 74 79 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 572 404 1099 1694 868 1504 6223 5325 1863 728 560 664 128 431 895 5660 4285 2936 501 806 332 7154 164 1736 933 275 1541 5030 3867 789 3429 240 309 504 2410 6559 4171 1655 738 253 6504 5120 767 4140 2301 1500 4100 375 1030 275 1100 3321 759 3110 5119 840 1395 1626 5068 3235 5854 693 4064 4051 1706 4330 509 1182 129 1110 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 117 79 71 86 61 101 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 83 62 59 59 59 61 67 78 68 55 60 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 351 261 576 754 317 473 668 619 563 368 383 443 57 216 501 1408 1050 757 146 236 181 1222 106 578 359 111 569 1707 341 283 371 326 213 273 646 1379 870 578 392 158 781 593 327 419 615 448 1278 100 411 108 192 757 286 366 1561 380 752 452 1223 340 692 295 1260 466 247 1153 204 499 150 393 608 496 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 159 4358 92 5454 5190 4290 6431 4660 1477 4106 677 2441 3691 2510 1674 600 2078 6089 847 5587 4746 1402 5864 3367 2550 2336 1550 2067 3193 2842 4101 2200 5472 4620 1375 5535 3911 2253 2823 1950 5617 2508 506 1459 1271 90 146 1907 4117 2066 2924 4909 3588 2790 63 3190 2129 4901 2626 2786 1051 2365 778 5557 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 438 139 125 83 67 72 63 59 101 363 168 345 202 270 421 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 64 212 412 181 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 80 87 64 84 86 68 255 104 71 59 69 78 168 118 71 82 140 126 100 108 91 64 125 58 57 127 90 117 115 129 147 101 93 116 84 149 69 97 55 94 76 62 111 73 155 167 81 110 103 51 63 62 95 81 73 63 123 168 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 521 328 144 678 248 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 987 345 1404 647 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 86 293 114 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 2484 4748 6709 5804 857 7123 582 7527 8714 8450 8247 6760 3801 797 5521 1379 4985 6955 6912 5086 2836 5006 3770 2202 2912 6187 1575 6842 7863 2998 6944 6661 2123 3620 7191 2903 5551 5247 2799 4788 6983 5408 2807 3175 7667 6576 2649 8011 1215 8198 6622 5009 6556 8300 1802 8082 2292 7773 2266 3634 566 1209 4125 6959 1677 4099 6250 7287 6468 8304 7355 450 5113 2720 7905 5605 6042 4439 5709 4334 2072 6832 5327 3040 7505 7350 7908 6822 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 99 65 132 63 76 75 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 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 98 504 194 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 492 314 55 67 80 59 62 71 320 864 52 239 146 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 57 104 61 59 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 517 321 266 1239 415 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 69 139 59 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 776 311 336 1104 485 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 59 143 52 79 100 117 119 101 783 74 131 66 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 1008 776 2154 509 1662 395 844 888 776 2950 2926 1725 674 190 608 2194 509 1063 386 438 538 659 436 783 629 1401 1287 1626 3253 1116 1084 744 147 3472 2151 842 418 1514 1052 1887 712 862 1956 1443 1957 368 471 379 2306 661 2295 630 1100 2534 1935 1146 2028 475 1759 586 306 287 604 194 1840 498 133 2670 286 1431 2893 408 496 1869 1160 452 237 2231 1165 2280 2015 519 1560 3287 1454 456 759 3074 3217 1004 437 2614 2726 2666 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 36388 29930 47155 44572 20275 18336 12426 18365 41708 37679 31244 31842 9456 10143 48000 30542 22400 33773 17067 36890 20708 25917 37543 32439 27406 27627 21614 27706 52613 19027 23518 13614 20367 44711 36083 28577 37342 23100 24000 36443 21420 32010 30653 38097 31242 29794 35484 31958 43678 22834 34162 22867 41164 25534 33820 10886 38986 38693 26213 21909 21526 34907 9490 20619 23610 12606 16312 34317 13337 22042 26626 20459 39225 27106 26721 32474 12818 42225 28915 26195 25516 12785 16841 27707 28750 40476 20600 30531 33682 20530 40649 40761 44408 28477 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 69 61 70 66 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 842 1520 1177 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 77 66 85 74 65 122 83 74 79 91 69 74 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 26114 162314 95517 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 668 873 1198 1294 743 72 1920 1526 1050 1393 1834 684 564 835 456 1449 659 1209 1343 778 674 791 585 726 2209 593 1231 626 667 1935 1052 747 1026 922 602 1276 852 825 738 1649 1839 1005 1327 1694 1694 542 1392 581 1174 803 1402 1360 1661 652 801 715 1424 880 694 866 604 659 714 713 1516 939 1182 1478 1014 589 960 871 703 680 1000 1318 560 1134 698 612 1692 1431 2081 1088 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 154 191 212 109 144 183 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 107 88 96 152 357 252 316 161 75 170 64 228 248 115 116 191 129 85 292 324 289 66 298 301 67 370 365 132 135 71 166 164 183 339 80 246 161 197 171 318 381 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 52 120 195 90 211 165 182 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 64 69 62 55 52 139 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 143 119 80 105 124 161 102 159 101 69 135 70 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 153 259 206 107 89 108 85 216 322 156 76 118 84 181 88 205 284 171 91 86 56 137 156 127 94 119 119 129 66 259 153 63 259 125 120 66 235 202 112 174 246 239 214 237 118 76 102 62 214 228 77 100 102 117 86 114 247 183 203 174 63 207 207 177 72 280 245 57 62 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 215 159 326 240 207 609 262 774 356 248 405 763 272 82 571 203 383 202 157 254 195 87 126 495 426 499 210 667 827 413 759 121 64 182 140 149 479 63 498 423 275 221 109 146 349 794 263 284 65 315 288 246 300 414 99 90 160 194 218 333 151 316 296 632 93 203 89 134 237 303 685 153 161 186 272 194 140 183 398 250 167 135 255 309 102 335 444 193 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 149 172 115 146 212 137 79 146 118 216 89 156 114 152 77 185 146 192 56 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 268 150 111 220 193 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 71 62 69 57 61 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 66 75 70 99 60 65 79 58 57 69 76 55 97 62 54 64 53 56 82 62 62 62 84 60 59 52 71 67 67 59 74 77 59 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 1777 563 2257 2116 159 202 606 449 58 146 76 990 492 318 224 572 73 926 234 132 55 245 467 182 721 177 80 59 134 394 427 84 68 1029 425 64 181 131 447 64 752 138 186 117 148 641 139 200 408 144 531 518 359 205 65 282 869 1464 78 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 1002 217 1987 1453 364 619 226 693 572 243 485 2250 1305 363 1813 881 2249 227 270 905 999 59 818 1089 1474 389 1152 758 356 1758 1145 382 649 944 328 842 2102 1497 1851 990 263 907 935 499 2171 1755 346 489 650 981 975 794 584 504 346 875 193 1387 1542 232 289 1090 572 593 1019 499 128 722 684 226 1361 729 478 146 263 934 591 994 739 67 1454 1260 86 432 300 216 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 456 711 634 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 401 562 249 214 106 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 66 85 67 98 56 72 128 82 75 87 57 76 78 72 66 55 81 68 61 60 70 65 59 92 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 71 64 71 74 61 61 58 60 60 62 63 64 60 55 59 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 100 101 102 148 347 55 173 102 76 92 131 81 82 106 63 64 91 105 86 60 62 63 87 185 80 63 72 158 193 147 334 85 116 95 214 80 81 118 130 103 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 74 70 89 91 84 78 105 107 110 123 64 68 120 130 81 54 104 86 108 78 72 144 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 567 763 652 879 62 701 146 333 330 153 859 507 175 874 79 375 418 70 76 754 698 266 83 632 91 179 70 292 107 101 652 92 66 52 594 961 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 93 77 79 72 54 76 63 84 79 393 58 72 57 76 65 63 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 404 119 70 86 126 128 122 56 173 77 126 91 86 127 480 69 72 74 102 66 152 57 163 132 139 456 75 246 80 85 292 301 64 105 96 278 442 95 64 140 175 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 333 244 263 347 179 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 172 229 80 214 108 283 249 199 74 130 82 98 208 81 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 66 168 251 146 63 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 68 79 93 67 118 69 75 63 134 88 84 89 67 138 105 93 117 78 69 82 59 86 235 67 127 105 104 88 82 85 62 67 75 78 54 63 102 73 85 79 67 59 66 81 76 76 111 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 736 505 1255 609 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 57 98 71 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 76 107 65 82 68 86 77 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 441 234 250 347 172 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 83889 149812 88469 64 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 64 69 78 72 73 95 102 58 72 70 62 56 107 108 102 119 66 67 68 67 68 116 72 85 70 82 77 95 78 63 62 79 155 58 56 99 78 68 83 84 61 68 66 55 94 74 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 429 242 869 687 203 195 127 198 567 255 185 1480 841 310 1184 311 577 145 1112 1214 947 169 454 886 837 487 362 349 162 542 430 942 517 1118 170 1125 1282 58 901 1057 372 963 661 1354 171 1336 572 427 561 485 331 1179 435 135 553 1179 430 183 489 965 106 221 1051 169 605 1084 1447 78 121 539 234 115 1260 912 550 188 1007 1179 361 1221 249 88 870 707 182 160 126 156 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 352 1387 646 689 953 59 797 1163 901 850 777 582 558 289 568 1153 1263 993 798 1077 277 448 330 782 250 858 771 483 796 1158 61 464 1335 375 591 1123 537 528 691 1165 71 860 861 883 442 681 1066 948 428 862 790 1228 209 1100 397 452 882 863 337 1180 1183 923 825 772 1142 362 977 1229 1302 489 1160 1041 165 1387 400 349 1239 961 791 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 69 303 123 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 76 107 471 236 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 119 192 184 269 1444 955 542 719 330 209 1441 86 216 74 247 255 110 866 502 426 1241 66 96 947 56 191 278 295 148 108 1157 643 800 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 51 98 335 257 313 1594 1035 684 828 334 72 225 1554 108 229 57 232 274 108 1032 507 471 1340 93 77 1036 222 360 299 163 164 1328 701 861 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 455 418 346 517 252 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 960 764 262 1062 54 543 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 108 224 161 230 1154 879 309 766 311 141 1239 88 197 59 199 173 113 618 380 291 1043 128 716 60 77 215 155 144 257 92 93 82 718 70 59 562 643 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 193 199 136 75 71 97 190 118 74 145 86 136 186 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 116 105 192 227 143 113 110 160 185 153 71 221 99 113 251 117 104 148 104 228 124 170 171 126 68 199 103 132 98 152 215 147 161 194 142 132 173 144 112 188 139 109 170 210 205 187 229 244 218 131 208 69 78 165 209 88 133 112 89 124 144 182 106 160 116 179 220 173 113 150 166 126 206 135 201 182 111 157 117 165 104 128 140 152 203 118 114 158 146 195 203 247 158 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 60 61 63 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 348 262 66 99 62 114 165 134 63 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 107 80 75 288 426 489 280 299 55 115 52 78 150 291 84 60 83 58 684 321 232 53 421 294 161 114 62 59 217 197 50 352 88 353 368 227 289 270 161 185 95 201 50 283 121 123 268 231 82 406 123 116 189 70 56 130 194 337 214 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 75 139 79 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 91 174 64 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 61 64 61 122 97 103 98 68 97 72 80 134 72 88 54 97 51 69 59 94 66 77 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 1063 1536 2230 2082 905 349 855 446 508 402 566 330 285 266 85 221 1847 452 382 205 126 762 320 173 756 88 650 300 194 525 359 85 218 2000 163 496 121 147 251 474 378 101 285 492 356 130 416 557 373 207 341 451 96 177 196 2058 118 287 319 1139 205 257 128 194 278 311 238 474 346 940 295 126 465 2159 227 240 304 276 883 135 1596 226 428 421 594 2129 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 50 240 103 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 69 58 66 56 92 63 68 58 60 60 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 214 161 401 655 327 558 2505 2106 708 285 208 242 184 351 2307 1734 1126 223 312 133 2982 67 678 397 90 587 2003 1559 315 1364 103 122 176 975 2531 1590 629 287 70 2653 1992 328 1625 941 570 1612 165 428 108 446 1344 288 1178 1969 315 548 637 2091 1265 2333 278 1598 1631 667 1730 225 457 417 714 540 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 89 74 64 101 56 152 101 72 110 101 70 88 62 75 91 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 141 132 430 419 290 205 189 263 361 286 219 457 90 91 445 220 115 319 180 385 216 306 368 206 138 334 162 202 459 242 411 221 274 322 285 231 312 289 210 380 216 193 268 343 479 332 439 491 434 344 338 111 256 245 424 130 294 392 193 238 294 339 163 291 233 191 401 267 194 164 294 204 335 225 274 272 179 282 221 265 210 91 211 324 209 331 190 175 273 234 299 287 535 259 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 66 104 149 77 116 67 109 74 73 96 242 196 93 203 106 104 292 64 58 81 69 111 222 165 101 111 93 86 62 82 223 76 116 122 52 277 153 64 166 64 121 59 219 86 193 85 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 21112 29008 24061 19581 32404 20729 5975 18263 2683 10698 16345 10505 6847 2404 8848 30671 3189 30437 23322 5789 29106 14576 10976 9793 6246 8693 14172 12092 18110 9121 29920 21063 5285 27413 17825 9987 11893 8525 29589 10240 1916 5837 5087 56 8197 18857 8476 12543 23487 14987 12070 13408 8921 22869 11017 12434 4190 10418 79 2953 28218 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 195 3472 6386 3634 2955 14690 5115 825 3832 427 1441 2114 1357 846 366 1912 8041 504 7437 3874 771 6310 1877 1479 1343 831 1789 2966 1735 2440 1173 13616 4628 696 4610 2845 1354 1642 1140 11592 1355 260 754 637 1114 2886 1157 1714 6295 2117 1569 1806 1297 3425 1428 1631 591 1485 402 8085 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 189 66 66 159 65 148 88 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 87 84 81 65 73 105 78 62 69 85 72 81 62 70 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 131 211 167 292 117 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 159 192 123 344 171 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 458 852 1327 1045 176 1360 140 1313 1373 1399 1522 1195 640 134 990 247 912 1185 1334 983 506 831 733 418 468 1314 306 1065 1550 543 1067 1225 370 673 1297 516 942 924 512 834 1283 927 511 580 1488 1221 488 1440 270 1521 1185 911 1195 1551 343 1394 414 1431 410 651 110 215 692 1163 315 779 982 1297 1125 1385 1330 86 926 513 1346 968 1315 786 953 715 401 1314 966 574 1394 1321 1616 1233 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 1271 1113 829 846 1051 446 692 1192 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 74 333 153 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 128 380 312 312 110 203 161 305 159 183 390 117 100 337 172 80 257 114 325 214 189 292 89 81 318 133 134 370 195 376 163 187 317 150 184 172 233 150 334 202 130 210 308 399 288 272 293 316 182 188 62 141 163 334 146 166 259 199 179 236 264 108 191 171 165 339 211 143 163 194 177 327 148 291 247 174 223 155 227 160 84 179 219 142 202 98 204 209 175 257 150 340 208 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 199 150 113 431 144 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 71 137 89 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 339 162 290 203 209 71 66 334 103 82 165 93 209 70 127 150 110 215 266 101 331 112 310 128 97 186 91 93 153 94 283 144 214 120 292 148 132 146 266 159 159 86 54 83 294 64 60 180 154 132 75 196 59 77 239 126 64 63 60 113 122 256 194 90 166 96 107 74 81 141 92 74 189 115 128 114 91 66 310 142 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 479 73 405 297 213 59 412 99 89 87 159 185 65 197 208 112 375 93 424 112 170 64 76 56 274 123 224 76 198 109 73 167 144 228 120 110 63 177 112 108 237 238 137 81 71 76 98 70 247 92 75 68 232 142 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 151 111 317 85 223 119 116 183 355 367 202 79 89 310 69 190 69 80 86 101 71 92 92 183 146 204 419 122 144 88 462 285 140 210 152 257 83 108 244 321 235 57 92 65 292 78 315 98 178 360 209 171 296 73 247 94 64 92 250 78 337 173 395 64 70 244 183 63 303 180 298 263 82 202 420 188 65 104 380 429 133 64 323 352 329 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 5028 3885 5964 5777 2654 2452 1587 2396 5361 4809 4097 4172 1263 1223 6592 4024 2814 4379 2222 5027 2740 3483 4704 4314 3397 3554 2868 3572 7087 2495 3217 1795 2722 6049 4624 3744 4866 2989 3145 4736 2958 4269 4112 5224 4189 3972 4674 4216 5797 2939 4362 3031 5355 3295 4330 1443 5168 5235 3478 2847 2742 4710 1263 2713 3087 1676 2065 4520 1755 2949 3641 2602 5382 3451 3483 4378 1638 5515 3465 3273 3419 1636 2180 3610 3877 5401 2704 3915 4413 2707 5307 5367 6004 3834 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 89 251 321 216 456 323 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 174 781 219 145 239 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 3555 21811 12974 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 98 114 158 185 119 268 196 146 184 279 202 62 137 51 216 122 191 218 99 79 105 64 86 274 58 161 80 99 248 142 84 147 132 73 175 138 117 103 210 252 131 211 228 236 72 203 74 179 98 199 187 229 86 106 101 194 104 68 113 79 111 105 71 206 131 153 217 157 87 131 98 94 109 124 182 95 145 81 80 216 178 309 145 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 51 59 60 59 84 67 62 69 76 51 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 57 85 90 118 56 64 68 56 54 64 81 61 60 84 73 63 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 90 127 157 76 127 87 58 52 75 86 161 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 295 188 427 333 121 801 164 970 458 316 504 942 330 91 756 239 478 254 207 292 207 107 195 587 480 614 256 908 1084 513 992 167 85 222 191 176 607 86 647 566 337 285 138 182 413 1023 324 342 102 388 380 287 387 531 117 126 188 220 299 410 117 144 328 820 131 245 131 169 329 383 851 215 221 350 253 153 230 516 314 207 175 323 374 117 408 611 277 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 57 66 78 64 57 68 55 67 52 66 58 72 65 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 1174 2213 1829 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 66 61 109 61 109 56 57 82 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 193 184 96 83 64 111 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 65 62 90 99 85 67 98 55 60 110 78 84 91 67 91 81 59 57 77 52 97 67 82 61 61 69 145 78 91 63 83 78 87 63 79 65 59 92 63 84 64 74 69 73 86 69 63 88 64 82 56 70 75 107 77 68 57 69 83 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 86 61 80 225 71 69 135 120 65 87 146 74 57 71 92 118 62 63 69 58 58 123 166 112 66 102 127 97 78 91 91 103 159 114 66 59 117 95 88 66 77 100 111 86 80 63 91 142 103 137 120 67 95 95 92 107 75 95 68 74 100 76 63 96 106 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 968 303 1308 1067 108 102 334 251 75 595 321 163 140 344 523 122 87 136 273 123 409 85 76 241 234 584 249 102 262 422 77 94 63 82 380 102 237 74 284 304 195 99 149 518 793 715 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 540 116 1085 813 193 316 103 344 307 105 279 1325 717 182 972 444 1255 111 135 538 514 436 597 807 192 585 416 112 918 639 182 375 492 168 446 1092 771 932 534 140 463 460 250 1070 974 183 260 317 525 490 417 309 283 178 471 99 727 710 123 192 578 317 336 520 241 69 372 354 110 715 377 250 99 130 504 290 525 389 764 682 61 214 162 127 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 62 86 56 81 73 68 76 55 57 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 154 160 60 326 99 147 113 148 189 183 138 83 145 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 587 532 140 192 153 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 59 55 65 81 55 90 110 75 74 80 103 55 81 61 68 67 136 61 62 58 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 63 70 68 117 75 61 69 55 86 63 61 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 89 108 897 457 67 68 92 71 60 76 64 75 78 128 114 83 400 880 62 105 75 520 62 65 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 221 335 87 76 286 85 58 381 368 237 276 260 207 119 57 141 193 177 95 102 125 191 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 411 582 132 118 211 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 55 68 114 97 86 68 60 108 70 151 50 62 73 79 65 63 59 83 55 207 113 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 449 627 503 698 57 566 123 255 236 114 747 406 135 735 70 304 383 59 617 562 219 73 503 65 158 59 267 85 82 525 50 58 481 801 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 143 101 97 125 138 61 60 63 65 183 53 82 69 138 88 109 135 530 82 63 69 124 65 178 66 87 220 180 134 466 60 68 68 87 328 344 59 100 303 446 76 132 158 179 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 76 149 93 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 144 111 139 121 89 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 1397 2016 391 748 1759 120 168 111 90 1047 60 1946 2124 169 2028 77 89 82 791 116 1309 834 159 82 561 73 1032 69 1899 169 218 94 102 751 76 158 116 482 751 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 59 100 155 95 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 142 109 160 222 169 216 137 79 144 233 102 180 74 99 157 154 123 120 96 73 250 243 151 242 165 85 103 115 180 96 76 101 160 214 89 253 207 73 198 61 181 86 88 149 195 53 121 142 68 136 100 107 87 139 117 205 168 137 165 100 99 111 89 137 129 103 115 69 124 153 70 136 154 227 131 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 747 325 229 560 240 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 69 203 112 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 82 60 55 64 77 63 174 92 62 149 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 75 61 73 56 130 55 52 61 61 68 85 85 59 95 83 61 68 83 111 94 83 72 94 107 78 97 74 62 80 101 137 74 69 73 108 62 77 136 77 187 96 126 57 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 586 306 426 626 302 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 28848 82 73 57 25892 46204 67 26449 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 122 97 212 214 228 196 140 202 202 121 128 249 102 80 236 109 97 138 102 209 125 144 181 97 100 143 113 106 224 89 281 199 155 200 121 154 144 121 92 168 148 118 109 201 176 201 191 298 166 95 168 66 121 129 191 147 140 198 124 53 148 212 123 181 122 228 377 123 147 114 128 110 235 152 164 184 179 121 86 152 109 103 131 175 135 163 80 126 110 104 192 182 227 139 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 361 175 691 505 110 131 134 425 200 127 1154 637 192 914 262 435 134 861 896 719 115 341 686 645 372 257 241 120 409 329 729 390 818 118 856 1004 695 774 304 785 472 1061 100 1079 465 299 423 379 248 914 324 116 429 939 297 126 369 729 146 849 125 476 883 1153 50 97 418 200 57 1037 703 388 153 780 894 274 959 183 693 522 136 104 82 110 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 1644 6211 2939 3175 100 3512 120 3888 4097 4035 3879 3869 2551 84 2580 1351 2536 5674 5675 4905 3565 5191 1164 2122 1416 3750 1171 4190 3612 2366 3945 4983 223 2032 5328 1665 2706 5135 2554 2406 3544 5464 242 4118 4092 4187 2056 3827 172 5203 4421 2029 4305 3873 180 6103 964 5340 1804 2101 131 4136 3980 160 1675 5437 5583 4445 3899 3389 5369 1692 5056 5421 5996 2200 4889 4961 741 6512 1965 1632 5924 4555 3734 3680 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 129 64 61 51 87 132 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 92 486 257 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 71 179 815 401 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 134 129 112 677 468 261 352 145 111 686 90 62 120 117 406 255 196 574 58 495 89 144 132 76 522 298 376 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 96 74 58 62 73 71 77 71 89 97 96 95 67 89 86 57 70 82 64 76 77 68 68 50 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 133 128 131 779 473 339 404 159 95 760 93 97 151 499 238 216 655 487 104 174 143 74 101 658 324 407 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 1205 2008 857 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 637 363 438 673 337 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 66 193 86 74 166 704 529 195 435 175 93 748 236 82 140 55 54 121 102 96 215 215 178 635 77 423 190 170 117 179 77 84 466 349 387 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 219 89 125 101 50 725 736 481 51 285 137 125 105 122 321 377 112 69 779 573 248 74 100 67 692 59 158 219 67 342 111 118 113 92 54 533 760 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 245 213 424 487 478 294 226 256 394 310 230 471 163 173 522 250 184 333 208 485 260 345 367 245 183 382 236 254 370 272 429 272 289 422 295 340 324 290 222 402 212 230 323 489 471 352 479 557 439 258 427 158 304 332 416 186 336 455 238 275 333 397 216 319 311 382 525 334 236 263 315 269 426 297 349 364 252 325 202 344 215 151 270 350 317 377 219 250 311 271 394 352 454 337 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 147 59 85 63 96 85 66 66 65 101 61 93 76 66 72 67 67 71 70 87 98 86 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 325 255 90 444 209 351 171 73 90 178 115 254 99 138 102 269 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 197 536 395 316 282 857 299 1960 2059 1354 1259 360 537 275 208 320 668 1073 137 222 316 150 209 127 2956 157 1443 926 406 1922 1529 97 176 597 183 422 262 245 211 1046 822 87 113 1513 406 320 1569 1703 687 176 1283 1092 364 858 179 449 77 279 284 605 213 820 630 555 994 922 69 357 179 1777 690 439 138 858 194 355 209 199 651 1006 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 203 221 128 58 275 153 58 74 86 354 62 146 56 75 149 220 72 271 110 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 66 88 177 114 142 78 116 72 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 61 76 102 72 61 78 86 103 77 166 94 79 86 69 80 82 109 94 69 80 65 62 78 67 89 91 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 759 1597 686 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 74 78 100 57 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 86 67 73 88 136 99 55 124 100 86 100 74 78 169 58 52 65 68 92 65 80 95 63 82 66 55 107 81 74 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 2610 3908 5328 5179 3865 1300 3503 2002 2130 1316 1934 1403 1104 125 947 319 806 4687 1659 1296 779 398 1924 1197 587 3245 355 2405 1096 693 2016 1294 311 768 5070 630 1809 410 611 918 1813 1658 381 1002 1862 1345 598 1656 138 1872 1424 746 1435 1655 236 785 706 5258 442 1135 1269 4750 820 901 202 696 1056 1146 918 1735 1315 3737 1117 592 1946 5115 856 883 1164 1084 2477 479 3971 913 1657 1537 2250 5315 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 63 131 112 118 124 100 212 98 92 119 87 62 105 98 96 135 111 73 76 80 70 120 62 54 71 81 141 97 82 74 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 464 378 895 1442 743 1301 5476 4661 1609 652 452 562 127 375 754 4797 3678 2602 443 703 278 6592 141 1485 843 214 1243 4317 3459 649 2890 207 262 442 2094 5618 3568 1417 634 157 5697 4301 681 3531 2064 1227 3535 334 904 225 955 2909 669 2688 4456 710 1175 1362 4572 2814 5097 603 3544 3688 1453 3840 439 966 102 943 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 110 149 110 110 173 92 58 76 64 70 226 192 112 170 70 73 64 61 180 109 168 103 69 95 160 52 115 76 93 67 79 69 115 82 66 115 164 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 267 261 781 820 547 413 389 452 651 515 432 892 179 176 887 390 172 540 307 755 417 575 644 379 245 662 329 371 857 416 764 397 466 603 501 503 511 511 409 644 330 331 522 712 900 575 809 914 761 376 636 210 435 459 779 252 534 715 351 411 592 675 262 520 420 396 805 542 359 297 555 404 596 385 605 599 315 513 385 550 349 166 405 532 433 603 325 364 516 429 533 539 968 408 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 112 95 92 76 62 63 176 129 78 134 96 77 209 73 65 74 98 141 123 96 59 60 97 96 71 55 143 69 93 57 202 77 107 65 69 129 80 134 69 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 38457 54044 44553 36727 58767 39362 11263 34197 5068 20261 30506 19614 12936 4521 16920 60384 5939 57181 42505 11071 55839 27508 20447 18664 11627 16432 26075 23091 33502 17617 53689 38547 9944 51472 33930 18704 22322 16036 55761 19450 3610 11033 9563 15681 35210 16386 23153 43857 27853 22995 24855 16920 42202 20638 23168 7882 19139 99 5673 52790 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 4866 8821 4966 3946 20254 7183 1114 5302 547 2062 2827 1899 1194 476 2699 10865 634 10262 5351 1061 8717 2557 2037 1855 1110 2474 4039 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2369.8000000000 0.5200000000 466 4738 0.7195121951 57 82 2369.3500000000 200.3795232577 5 100 319.2000000000 False False 429 273 108 575 211 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 904 728 321 967 529 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 63 59 62 63 87 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 3856 7649 11937 9844 1309 12689 872 13085 14449 13448 13288 11686 6241 1202 9124 2198 8571 11302 12205 8269 4499 8119 5977 3569 4715 11528 2474 10420 12821 4673 11866 10397 3499 5747 11307 4492 9331 8616 4428 7560 12211 8940 4595 5175 14289 10847 4213 12416 2068 13970 11304 7801 11073 13813 2833 13204 3774 13517 3583 6022 899 1882 6673 11452 2635 6578 11301 12437 10472 13127 11926 658 8171 4364 13607 9211 11521 7322 9450 7399 3389 11006 8401 4833 13344 11691 13287 11393 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 10988 9802 7933 10480 7342 4734 9283 9580 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 211 119 67 223 139 140 56 171 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 356 228 180 758 300 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 929 617 93 113 80 99 172 115 76 95 57 59 51 100 86 640 1626 89 64 67 532 226 67 64 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 100 63 108 95 58 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 219 113 633 615 598 218 380 325 560 319 344 744 221 159 666 308 168 409 219 592 385 410 559 176 164 632 263 232 747 368 691 314 360 586 338 392 364 465 283 676 363 234 450 598 744 509 497 678 659 347 371 143 290 351 662 279 271 460 371 280 456 519 237 383 287 337 648 410 226 280 349 309 650 300 559 422 262 432 282 430 290 153 385 428 300 480 179 373 388 369 462 327 686 376 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 766 427 388 1678 549 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 70 315 91 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 120 64 673 274 570 416 101 417 120 140 628 181 174 370 176 82 347 136 258 346 222 397 55 525 194 82 625 252 640 252 171 416 84 193 189 264 169 581 253 85 411 247 533 327 243 292 507 272 156 156 104 168 547 152 109 330 296 255 204 193 125 146 123 98 457 209 55 120 99 121 317 214 497 335 205 351 191 211 165 161 263 190 174 433 74 231 237 199 181 134 616 304 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 70 77 380 92 71 221 82 77 59 57 104 138 148 208 189 81 123 728 87 79 228 79 108 79 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 112 991 162 831 582 328 106 866 201 99 182 126 68 351 85 100 371 140 371 450 189 822 150 920 260 154 352 140 124 171 137 543 178 438 132 413 198 80 128 340 255 97 104 66 477 88 263 171 228 117 84 81 79 70 397 130 52 88 75 229 205 444 431 146 296 184 131 78 159 203 153 88 494 204 148 74 113 95 470 343 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 109 136 119 62 68 297 103 73 64 70 67 94 74 124 85 62 103 105 70 70 116 107 119 56 67 50 77 120 118 77 193 104 59 74 58 57 100 150 112 82 139 81 51 65 95 92 83 165 92 133 136 77 137 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 73 61 85 82 62 74 59 93 97 89 89 85 73 71 82 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 64 79 62 59 90 63 66 122 75 178 64 65 116 61 66 62 88 56 112 66 85 77 60 63 90 62 56 72 63 61 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 63 55 67 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 465 624 790 930 323 688 517 400 732 738 426 822 622 652 925 703 606 705 596 918 525 775 919 600 619 842 615 606 1008 690 789 597 752 683 658 662 682 690 594 848 571 579 715 917 691 931 802 829 729 581 781 572 635 701 656 673 648 842 670 638 914 794 679 833 672 456 369 812 496 594 768 521 790 669 718 642 337 653 556 725 604 533 658 791 628 804 572 694 759 670 836 794 863 677 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 253 311 349 384 157 273 333 170 383 335 304 409 297 316 440 267 299 341 295 446 267 370 314 297 277 378 316 204 406 342 350 255 414 380 319 347 354 334 252 391 294 218 342 347 441 376 406 381 355 317 386 210 322 314 370 317 347 344 255 330 427 405 324 392 320 167 142 348 330 265 285 322 348 284 309 313 140 293 242 300 285 279 276 325 277 387 267 212 320 294 416 383 383 321 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 1555 1162 2025 1962 843 813 508 822 1744 1643 1307 1408 401 412 2112 1291 928 1488 723 1551 880 1090 1564 1360 1003 1146 945 1135 2272 836 1049 592 887 1916 1458 1198 1549 1041 1011 1580 947 1393 1304 1612 1350 1266 1440 1414 1856 944 1380 962 1765 1046 1471 457 1680 1660 1137 954 932 1558 410 860 960 568 723 1471 613 976 1170 861 1595 1116 1146 1404 560 1812 1210 1071 1068 523 679 1189 1256 1701 853 1307 1413 871 1731 1621 1913 1262 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 99 801 1697 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 108 306 362 563 79 624 1153 487 853 377 836 467 278 273 229 198 730 112 435 759 505 267 586 103 380 1382 924 318 76 488 747 252 600 496 679 418 1465 477 370 161 366 801 278 946 830 1038 137 665 246 78 811 537 659 406 106 281 492 878 379 153 81 635 440 375 295 175 221 657 281 78 673 645 234 146 64 423 387 287 236 249 652 644 797 1272 127 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 37129 64484 47494 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 234 154 87 343 100 224 101 118 75 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 63 69 71 54 63 57 62 58 100 67 68 71 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 198 405 477 704 850 278 785 1879 674 1235 691 468 309 360 280 1017 151 663 1046 819 380 758 249 595 2749 1290 464 120 728 1160 376 616 934 917 733 1948 573 484 283 695 1106 358 1453 1414 1479 183 1982 596 195 1198 1000 928 559 267 377 723 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63 75 60 63 74 50 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 1162 6989 4189 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 73 54 77 57 77 78 63 62 59 53 87 78 60 58 60 64 93 52 88 83 74 70 88 56 78 63 55 80 73 64 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 66 67 61 62 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 467 570 627 872 232 680 877 701 556 579 851 88 794 309 542 500 88 56 335 564 365 730 121 94 161 782 819 116 195 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 52 88 140 198 92 79 130 128 54 63 60 90 81 203 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 62 52 67 65 79 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 106 116 100 69 63 84 59 108 157 61 114 93 65 92 112 94 108 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 183 138 148 197 85 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 142 252 305 197 87 321 414 250 145 201 213 327 120 280 217 54 118 248 141 342 76 259 309 102 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 75 115 80 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 61 60 92 65 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 560 338 207 364 316 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 68 902 107 795 91 66 108 94 171 66 102 158 58 73 100 626 1184 55 62 75 824 57 72 112 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 80 77 65 85 56 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 85 119 151 125 131 146 167 92 177 157 148 161 113 150 172 96 82 107 113 135 111 175 109 124 132 96 100 217 111 220 156 149 184 157 89 98 133 55 140 103 96 81 153 236 88 135 165 112 121 117 95 150 144 136 154 132 172 100 148 87 165 157 112 76 112 145 98 155 111 97 168 167 129 134 162 199 94 79 162 111 135 153 144 126 92 104 130 115 104 148 125 142 166 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 1128 1541 1652 1526 1761 2023 1990 1483 2515 1839 1774 2385 1742 1613 1777 1118 940 1199 1176 1659 1583 2135 1306 1118 1455 1410 1176 1108 2522 1450 2880 1890 1323 2215 2004 1267 1142 1854 1039 1384 1382 1090 1329 1790 2940 1164 1647 2253 1486 1396 2038 1010 1983 1773 1511 1853 1567 2033 1194 1904 1312 1749 1765 1176 1064 1413 1828 1141 1942 1116 1277 1881 1887 1804 1534 1881 1313 1136 992 1947 1600 1543 1948 1446 1540 1191 1107 1732 1296 1371 1801 1734 2098 1820 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 2241 3235 2963 2891 4493 4424 3499 3795 5329 3396 3646 5076 2900 2927 3039 2075 1575 2222 2310 2669 3219 4507 2145 2060 3240 2517 2104 1998 4936 2611 6335 4265 2250 4500 4345 2210 1810 3812 1802 2516 3139 1957 2450 3238 6086 2085 2787 4797 2392 2590 4135 1706 4243 3308 2697 3263 2697 4006 2174 4138 2106 3881 3246 1862 1764 4084 4917 1933 4180 2037 2347 4367 4131 3916 2835 3669 2887 2050 1784 4107 3220 2907 4386 2575 2975 2074 2237 3748 2429 2300 3875 3406 4186 3901 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 81 396 375 65 168 74 89 160 138 73 138 59 94 115 53 69 74 87 52 133 223 196 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 80 200 172 60 89 62 248 164 173 79 251 108 101 106 135 169 120 72 193 120 78 102 87 250 128 148 100 67 77 278 193 66 57 70 115 106 102 133 147 92 60 72 95 100 78 159 63 76 94 74 140 163 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 971 795 1851 2269 1293 1076 718 1029 1285 1139 779 1105 499 513 2233 1061 747 1254 824 2097 899 1128 1493 968 699 1292 992 1015 1437 1073 1249 810 1257 1218 1140 1388 1229 1065 991 1600 747 1037 1158 1590 1541 1580 1892 1735 1771 926 1415 730 1063 1311 1533 610 1086 1292 923 869 1422 1464 684 1433 1022 1241 1737 1455 762 919 1245 945 1443 700 1183 1261 845 1025 847 1096 826 488 967 1357 936 1409 896 831 1285 1088 1222 991 1307 1124 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 2506 4805 4050 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 132 199 235 168 301 161 439 458 338 255 287 181 111 242 105 241 129 212 263 265 83 84 139 243 507 141 411 298 223 494 177 120 312 149 178 271 192 233 221 220 120 149 275 325 134 357 355 189 255 217 201 141 164 112 111 199 188 430 247 337 122 178 180 66 185 206 217 106 295 215 387 107 146 180 217 244 100 78 181 110 86 252 261 156 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 755 188 258 435 142 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 68 130 130 156 244 193 84 161 255 77 119 75 137 87 218 98 64 93 341 56 332 196 94 311 127 160 84 79 161 95 128 168 142 88 148 161 229 57 192 163 119 194 88 150 60 98 74 72 103 106 179 117 119 115 71 91 144 157 140 181 125 136 68 268 72 81 136 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 578 245 247 448 249 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 152 118 160 92 13795 113 6769 260 101 123 67 55 57 91 104 58 77 55 54 91 99 244 248 78 132 60 159 64 219 55 86 115 277 150 93 177 177 92 5469 12262 109 123 132 115 171 7209 92 78 87 150 76 94 147 66 77 87 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 66 93 82 91 62 74 73 85 72 64 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 56 53 151 1416 85 2160 493 413 2032 659 98 205 71 410 79 132 121 105 2204 94 2552 1684 209 2171 118 147 77 89 319 106 119 203 337 55 61 1947 178 203 1629 818 385 150 125 1094 107 90 68 63 150 83 169 1007 77 135 77 123 1379 211 602 94 148 747 73 97 197 212 198 164 689 1110 104 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 246 449 100 111 175 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 186 285 192 289 218 95 127 90 57 66 234 299 350 69 372 80 86 209 76 293 263 64 156 315 71 163 105 110 331 69 62 150 210 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 76 51 70 70 70 59 55 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 353 511 402 552 445 85 203 206 108 597 296 116 628 238 290 53 528 419 151 67 445 142 217 62 71 406 53 373 657 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 133 63 120 136 80 62 93 142 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 1814 2750 1195 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 59 67 4208 7209 894 2114 6354 335 92 462 136 297 215 83 82 106 108 2591 130 7912 9180 236 6182 115 69 100 161 148 134 117 262 303 2389 64 337 4613 2683 515 192 1775 68 239 3873 195 96 7491 419 525 241 191 1820 85 281 384 74 298 1479 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 203 209 157 286 332 205 659 197 95 150 114 127 373 132 132 79 162 88 57 133 319 161 128 79 312 173 156 314 179 196 112 190 135 224 264 162 258 97 496 242 374 127 211 261 270 162 431 150 103 392 76 109 101 242 178 96 305 336 227 237 151 226 562 295 108 218 311 81 93 199 141 61 303 314 491 384 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 138 141 126 1466 81 672 343 384 358 775 139 125 116 83 94 245 134 150 115 191 94 70 129 544 195 106 420 254 184 216 150 201 106 212 82 210 241 173 294 196 589 157 568 131 284 204 199 150 574 201 117 69 311 71 96 415 1165 111 101 260 174 117 390 444 220 201 544 241 162 827 238 178 149 202 103 69 200 118 73 272 369 671 333 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 840 307 167 379 230 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 139 434 389 370 135 849 871 685 1843 537 306 429 294 62 280 814 407 398 294 475 229 162 344 1125 105 478 292 201 925 529 407 792 451 606 337 521 304 608 719 470 774 382 1368 516 130 1212 452 721 591 619 402 1215 542 339 155 963 188 262 313 258 686 528 276 881 970 576 612 548 512 1924 668 362 540 612 345 227 553 420 197 823 817 1535 873 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 509 433 243 414 282 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 79 55 64 52 66 72 61 72 94 55 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 71 155 149 159 4454 75 2784 295 293 192 498 164 90 276 116 107 245 106 143 65 199 71 54 101 323 128 96 71 293 198 149 212 122 188 134 247 120 125 244 163 260 99 385 212 324 202 186 154 177 140 390 126 118 307 72 3281 5019 97 69 231 188 97 329 328 192 199 2365 129 192 414 258 124 171 139 168 257 104 334 260 445 281 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 5168 3097 236 106 64 66 74 59 87 55 65 83 141 157 72 81 72 122 2897 4934 95 66 3014 79 314 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 1025 903 1914 2214 2358 1402 1047 1901 1862 1262 1100 1978 813 733 2389 1196 942 1396 952 2101 1046 1366 1633 1071 949 1485 1060 1097 2015 1234 2040 1281 1440 1699 1326 1579 1373 1279 1140 1738 1145 1140 1337 1785 1886 1883 1940 2417 1860 999 1689 810 1245 1400 1788 1058 1197 1768 1161 969 1585 1654 1023 1602 1240 2074 3400 1338 1071 1144 1468 1059 2031 1177 1517 1466 1498 1212 1008 1413 1074 781 1125 1521 1233 1554 1009 1150 1286 1242 1698 1449 2173 1244 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 196 64 430 291 59 90 103 271 108 68 754 417 113 611 99 284 624 636 473 58 195 463 388 239 140 171 85 273 234 581 188 562 562 668 466 539 170 476 293 709 729 267 225 242 229 148 614 198 239 615 165 57 199 484 562 293 582 851 252 113 705 494 249 62 535 615 160 637 420 288 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 694 2392 1237 1366 152 1613 202 1579 1682 1594 1734 1646 1081 1063 567 1133 2247 2308 2136 1579 2189 486 896 644 1620 512 1819 1491 990 1576 1894 115 860 2629 706 1147 2100 1067 1026 1478 2663 117 1690 1683 1774 880 1485 84 2216 1703 884 1772 1582 68 2683 389 2456 801 889 160 1746 1892 79 703 2132 2336 1563 1413 1449 115 2272 716 1943 2611 2663 962 2596 2081 324 2777 816 681 2556 1970 1540 1662 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 451 132 697 346 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 74 104 80 1981 634 139 131 142 103 104 86 68 89 100 110 80 60 56 326 78 193 226 112 144 133 61 88 130 90 128 68 195 51 96 131 66 80 94 210 1180 131 78 116 121 122 78 91 540 118 71 89 57 73 130 81 146 233 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 752 211 139 679 233 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 144 66 85 125 401 2062 1390 762 1071 449 51 74 89 270 2157 140 305 61 55 58 62 121 342 353 145 1271 755 628 1728 87 58 166 1476 59 91 115 223 484 179 73 93 1670 63 87 82 66 941 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 121 404 336 330 1830 1185 777 904 362 114 57 75 244 1749 115 71 262 71 265 323 86 1170 564 525 1493 87 94 1158 51 270 426 366 189 72 209 1502 66 59 802 977 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 702 587 512 788 55 329 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 80 594 366 261 1218 892 321 783 292 142 1290 94 206 204 164 122 647 407 297 1081 58 132 725 71 84 424 597 63 61 92 313 95 311 738 80 68 82 630 612 71 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 144 59 178 122 58 104 55 251 262 142 55 68 66 79 71 99 74 106 105 55 60 241 164 78 75 74 63 234 106 159 93 65 97 58 56 117 113 54 116 134 151 216 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 87 102 105 104 60 292 73 90 67 182 60 84 74 62 78 149 84 380 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 1224 1284 2614 3036 2655 1797 1300 2206 2728 1936 1629 2943 969 890 3446 1642 1092 1912 1152 2999 1575 1993 2179 1399 1173 2094 1402 1612 2718 1642 2716 1536 1779 2468 1974 2162 1904 1853 1465 2526 1442 1429 2096 2875 2824 2451 2760 3365 2829 1321 2588 964 1847 2105 2525 1238 1921 2736 1550 1482 2007 2611 1263 2155 1651 2425 3676 2183 1505 1547 1963 1564 2943 1780 2268 2244 1431 1828 1321 2104 1500 858 1680 2139 1768 2291 1338 1577 1801 1718 2364 2034 3078 1852 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 1559 106 90 83 104 78 101 67 63 106 612 203 60 415 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 102 122 57 360 91 85 71 91 112 56 81 87 131 88 71 54 83 75 110 54 63 88 329 65 62 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 256 59 116 64 60 62 220 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 129 59 101 65 60 66 92 67 68 61 63 69 61 80 67 97 87 81 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 79 212 113 128 149 408 158 804 850 574 598 141 229 101 79 144 266 406 131 75 145 82 110 1241 68 834 480 166 813 588 60 69 268 189 101 122 362 452 65 634 139 110 715 641 334 532 486 315 70 331 90 173 111 79 491 89 445 271 233 516 335 159 75 752 268 336 340 84 163 88 83 235 381 645 398 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 211 172 52 93 57 73 100 98 83 66 126 52 93 131 56 57 150 84 81 100 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 69 326 271 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 328 244 166 347 141 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 1292 799 388 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 54 120 59 80 60 54 81 69 57 67 77 117 72 70 67 57 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 78 70 66 74 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 1980 2948 4169 4014 1304 536 1247 747 789 513 615 528 395 64 402 121 330 3328 609 521 310 187 1383 460 225 1193 133 930 439 293 825 505 119 298 3837 254 702 158 238 335 677 653 140 407 747 481 225 678 786 505 324 515 630 115 346 218 4207 161 450 470 1670 310 366 79 283 367 428 358 663 512 1334 384 225 639 4260 329 335 427 443 1817 185 2999 335 604 557 876 4081 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 204 120 62 63 54 62 220 92 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 89 867 725 76 66 67 71 73 56 78 54 72 572 1348 609 87 62 107 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 109 159 266 423 676 538 519 225 103 193 122 67 570 463 318 126 106 977 423 269 135 424 552 453 76 402 102 113 166 285 621 448 490 247 57 696 572 170 495 249 394 429 97 94 146 402 252 367 515 227 237 238 507 394 630 65 434 441 193 450 109 323 506 144 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 2689 2126 5302 8741 4224 7533 35516 29082 9330 3711 2419 3120 647 2131 4206 30479 22739 15582 2305 3758 1563 43950 783 8497 4538 1261 7265 28003 20967 3574 17832 1014 1544 2315 12730 34679 22165 8340 3471 1096 37947 27594 3771 21702 11844 7122 21197 1699 5308 1188 5444 17800 3716 16491 27594 4019 6658 7932 28132 16492 32263 3347 21324 22577 8530 22823 2453 5763 553 5340 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 136 194 138 143 232 122 72 77 86 66 73 292 246 163 225 77 100 81 60 97 67 76 70 206 112 204 131 79 97 85 199 63 113 86 71 137 76 66 111 89 159 78 105 82 159 219 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 883 862 2517 2714 2030 1259 1152 1500 2149 1677 1271 2771 625 589 2827 1263 663 1627 911 2542 1400 1768 2163 1187 801 2181 1081 1227 2723 1454 2408 1202 1548 1961 1650 1614 1683 1629 1288 2238 1085 1087 1643 2295 2956 1952 2560 2768 2523 1182 2072 614 1384 1555 2488 872 1677 2039 1194 1272 1868 2176 935 1852 1454 1483 2598 1775 1117 961 1819 1301 2103 1230 2046 1864 1071 1610 1217 1750 1121 567 1308 1986 1409 1995 1173 1070 1603 1501 1675 1647 2881 1465 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 107 160 133 108 199 111 86 115 75 56 209 173 95 161 116 79 76 58 77 69 97 69 214 98 259 91 109 162 82 67 109 94 99 134 81 115 79 144 208 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 90 158 61 95 95 56 60 77 77 145 64 116 64 102 134 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 92 104 2931 59 889 81 85 118 102 82 55 121 94 79 77 58 108 67 149 97 63 84 64 109 114 72 88 88 93 64 98 94 77 74 108 53 71 64 61 72 3569 90 59 85 109 64 73 51 62 94 88 104 89 79 79 76 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 60 87680 67 122332 100956 82857 132859 88544 26601 78283 12203 47161 69636 46120 30682 10870 38812 131526 14576 124307 96261 25854 119303 62454 47879 43215 27694 38604 61426 53404 77970 40738 120272 89108 23994 113466 76142 43757 52433 37570 120566 45893 8693 25970 22721 77 36873 80176 37751 54432 98045 65684 52501 58372 39476 97119 48095 53825 18822 45550 217 13953 119343 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 8628 15348 8920 7151 36184 12595 1936 9638 965 3680 5103 3284 2102 849 4763 19046 1162 18219 9710 1873 15358 4414 3606 3190 2011 4343 7272 4266 5931 2819 32696 11711 1745 11463 7009 3254 4014 2694 28179 3395 647 1808 1513 2794 6939 2940 4047 15467 5232 3928 4421 3140 8322 3501 4013 1486 3601 942 19652 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 213 123 172 190 129 119 1333 506 471 97 233 250 228 107 178 66 231 340 130 1131 558 165 116 77 74 982 137 192 110 63 592 67 102 71 135 67 72 71 828 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 98 120 57 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 212 68 153 77 72 52 95 58 75 108 74 60 52 64 95 83 73 61 138 222 97 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 329 260 150 457 249 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 90 308 110 416 203 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 1233 2429 3701 2961 452 4067 285 4319 4485 4282 4359 3553 1890 397 2622 687 2614 3603 4063 2611 1441 2423 1929 1117 1441 3609 793 3498 4472 1487 3588 3684 1021 1844 3677 1425 2794 2625 1345 2381 3787 3084 1405 1580 4227 3320 1326 3907 649 4413 3458 2419 3253 4617 896 4257 1186 4279 1120 1863 290 602 1988 3663 828 2053 3641 3847 3241 4241 3772 212 2570 1345 4266 2982 3299 2286 2703 2247 1011 3561 2605 1497 4403 3609 4422 3709 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 4257 3816 3103 2872 2947 3161 1894 3247 2747 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 91 390 153 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 290 183 197 497 134 55 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 73 154 65 70 64 61 76 73 75 54 90 81 56 53 60 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 344 165 1068 965 1018 334 650 517 903 456 563 1157 357 275 1089 471 264 715 334 947 602 641 879 301 270 1076 423 341 1217 581 1134 511 545 964 557 732 594 693 474 1061 557 389 766 968 1234 890 880 1033 1093 542 625 281 459 580 1043 439 543 792 613 504 761 806 383 610 450 538 1100 673 394 478 556 474 1047 462 933 768 446 678 421 666 491 288 613 699 484 766 316 570 648 619 720 554 1137 626 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 385 212 202 818 240 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 139 73 836 381 651 61 515 115 504 116 180 799 260 192 449 240 110 400 153 321 438 278 494 65 90 687 254 114 785 302 793 311 232 552 119 268 233 353 251 706 365 130 518 319 798 442 323 353 598 360 166 148 119 208 745 181 154 429 384 343 248 240 153 158 133 124 590 282 76 139 169 145 475 241 603 491 238 425 252 257 193 174 329 258 170 480 81 306 262 280 225 170 737 389 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 99 53 91 81 62 284 90 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 107 1055 173 908 618 381 61 126 917 150 104 198 170 58 354 99 95 383 137 372 512 392 70 807 152 976 236 89 343 116 112 187 139 603 245 463 124 406 228 128 140 366 294 88 103 98 537 106 311 208 227 131 80 80 85 53 429 138 64 79 92 263 221 506 448 139 340 192 73 88 151 254 149 64 570 209 147 115 106 110 476 317 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 110 81 190 65 190 173 82 126 88 133 164 167 209 68 227 101 134 115 68 154 127 242 80 108 122 133 84 149 108 180 158 112 122 84 89 88 76 146 102 113 132 137 61 73 106 104 135 73 181 61 83 129 95 101 126 73 121 66 120 136 56 135 66 93 95 68 110 98 140 139 165 229 112 149 91 101 150 121 60 115 185 69 121 109 71 133 105 122 135 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 78 101 120 147 189 121 76 109 106 62 109 83 78 149 120 106 116 92 127 93 123 156 94 85 127 66 91 142 82 120 94 113 103 98 131 110 99 109 61 99 90 89 134 120 153 100 136 107 75 125 113 93 131 104 157 90 124 101 110 156 96 114 116 102 83 132 70 90 125 80 106 142 150 93 108 104 79 75 102 94 89 122 107 99 106 100 129 123 146 119 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 59 58 57 84 57 87 60 65 62 66 68 81 54 68 72 74 66 75 66 71 57 68 73 74 54 66 77 60 97 66 57 63 60 99 61 77 71 96 84 68 65 60 65 60 72 127 59 80 87 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 160 87 181 162 80 68 69 151 136 118 97 127 103 83 139 128 103 85 139 128 104 116 96 119 206 73 74 75 162 131 220 97 107 78 130 92 86 107 144 130 81 108 116 161 82 99 87 154 69 140 141 165 79 97 85 98 66 81 67 102 102 95 66 152 76 108 122 70 150 77 94 96 86 110 167 78 82 111 79 131 139 169 111 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 66 124 79 59 97 70 86 109 78 102 127 258 71 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 97 96 66 68 95 98 51 191 70 89 59 73 200 66 112 128 121 149 102 84 80 124 56 62 75 89 53 68 82 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 6155 11283 8253 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 79 80 133 123 148 239 120 144 149 100 80 92 153 90 202 103 71 120 68 111 398 156 117 172 70 115 136 155 141 312 101 110 66 153 135 87 236 236 274 296 77 125 167 191 158 167 77 59 124 194 155 65 148 130 93 79 85 103 168 128 190 58 166 64 71 133 113 54 106 78 149 158 195 268 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 57 79 61 66 55 52 68 64 59 76 53 62 59 62 60 58 51 54 64 79 59 67 86 88 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 84 64 168 289 211 79 57 149 98 283 269 120 84 118 65 134 90 72 170 75 78 83 163 213 61 59 73 91 89 91 80 73 143 94 160 169 66 69 72 75 89 120 105 52 71 59 61 64 85 60 180 107 379 126 170 72 88 222 87 98 117 90 66 71 75 62 74 67 164 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 87 581 304 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 305 478 523 385 789 312 381 820 511 698 372 540 224 208 433 379 310 394 272 408 428 728 571 536 409 518 251 520 597 473 477 285 597 655 282 313 597 489 314 676 515 442 389 390 647 359 417 383 681 381 365 198 291 275 591 207 651 477 457 421 280 354 205 736 567 353 459 273 550 591 296 487 299 274 589 445 428 526 234 517 339 209 343 240 511 416 444 368 521 496 815 621 613 305 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 121 152 167 224 175 203 177 127 167 206 179 81 134 116 111 119 66 176 194 207 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 96 65 59 103 116 61 96 75 83 61 54 75 57 68 73 107 66 97 112 68 94 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 94 68 64 82 102 87 65 85 82 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 200 144 180 189 89 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 76 65 67 56 69 71 54 54 63 72 62 65 56 59 52 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 94 103 67 110 150 97 65 65 119 72 110 69 91 107 100 102 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 133 102 206 155 416 319 67 107 117 91 123 123 56 69 69 57 54 90 62 89 133 68 74 77 59 86 56 56 67 67 73 333 447 60 246 107 104 66 76 171 185 77 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 73 104 52 55 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 361 227 143 270 235 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 1629 1034 1515 1382 445 208 348 170 512 285 148 444 500 362 265 212 531 1224 272 577 1126 160 860 352 335 307 316 162 75 407 570 451 284 772 1372 753 539 130 311 357 186 360 423 516 160 526 327 272 225 402 191 545 257 151 574 403 262 921 431 394 436 374 486 190 461 790 522 89 184 129 376 977 469 642 1246 333 601 281 473 2085 85 2470 431 121 144 184 742 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 70 64 155 74 90 91 85 75 95 70 94 84 92 65 92 71 85 58 109 87 109 69 70 101 70 89 69 73 95 80 66 97 212 75 82 61 83 78 58 81 77 80 76 76 134 106 69 70 75 98 76 82 53 90 71 62 75 67 88 78 69 56 89 66 60 106 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 56 74 85 53 57 61 76 72 63 58 62 107 73 66 66 79 68 67 59 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 89 127 142 119 145 138 142 95 181 138 149 139 158 146 157 93 78 124 93 138 118 166 107 131 113 91 84 227 103 210 168 131 191 147 89 72 151 68 129 104 101 103 139 227 100 126 185 151 121 140 205 146 134 153 122 148 160 130 104 148 151 104 91 81 139 71 140 119 105 164 169 132 127 161 106 83 70 150 120 140 165 141 129 92 106 143 84 90 142 151 186 144 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 313 386 373 438 536 582 493 428 662 487 467 622 451 456 470 325 253 286 335 471 444 550 386 296 378 417 308 323 640 385 774 491 340 560 521 346 295 521 292 380 369 329 359 448 813 302 445 583 417 374 555 247 516 423 455 465 441 568 352 494 377 478 470 344 285 409 473 294 528 302 392 488 529 495 427 528 335 326 259 498 472 440 530 401 441 368 335 460 362 385 482 473 584 496 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 483 625 705 678 824 776 770 668 1039 841 755 1010 708 688 739 486 389 553 519 682 656 847 545 482 644 626 525 481 1031 606 1161 791 544 920 750 548 451 653 441 627 665 454 590 791 1070 528 671 960 645 579 898 453 848 765 700 786 697 865 548 769 547 758 744 503 457 588 771 501 823 513 628 815 826 732 625 818 539 559 380 861 653 668 827 598 619 522 504 657 587 586 735 725 865 775 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 723 1129 957 975 1488 1503 1141 1252 1763 1153 1193 1748 947 939 982 670 520 690 797 846 1084 1456 706 674 1023 842 664 686 1653 850 2100 1343 727 1489 1452 711 546 1237 582 828 1104 672 816 1041 1958 712 922 1545 803 823 1418 594 1432 1133 890 1046 942 1335 736 1359 673 1230 1083 665 580 1392 1629 644 1346 666 748 1473 1384 1228 924 1157 979 673 551 1360 1053 972 1445 835 1036 674 719 1246 774 768 1274 1141 1379 1231 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 746 208 980 994 80 233 148 68 404 196 124 108 237 365 90 104 200 71 317 62 163 152 416 167 94 56 164 293 67 71 253 92 173 76 207 194 145 86 118 384 602 509 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 1329 301 306 758 925 173 64 77 68 543 245 176 492 100 75 756 750 183 181 286 172 1355 59 269 125 155 742 88 910 1418 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 770 167 1638 1123 280 484 170 491 456 186 390 2114 1020 254 1461 709 1886 165 207 743 780 686 884 1261 313 898 581 284 1409 916 326 501 766 244 657 1722 1223 1474 771 210 716 671 391 1924 1451 271 379 463 777 730 640 499 420 257 656 165 1167 1197 173 270 800 447 492 818 387 108 565 531 163 1100 556 359 131 165 717 439 780 542 1181 994 90 319 258 163 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 130 123 91 64 90 141 71 118 137 128 71 82 139 65 157 59 175 59 88 65 64 56 57 85 87 65 92 111 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 1431 1202 2710 3353 1834 1681 1072 1563 2108 1737 1196 1879 711 783 3227 1617 1064 1842 1228 3028 1258 1627 2196 1410 996 1989 1372 1535 2149 1582 1965 1211 1910 1865 1725 1976 1823 1622 1442 2427 1134 1561 1731 2386 2383 2383 2635 2598 2557 1376 2238 1025 1653 2016 2113 986 1599 1857 1301 1260 2064 2198 951 2173 1643 1839 2602 2092 1241 1378 1900 1371 2187 1167 1719 1914 1243 1584 1293 1597 1219 637 1343 2026 1368 2173 1332 1220 1903 1572 1842 1508 2054 1672 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 61 79 78 54 52 65 91 54 61 79 58 76 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 551 846 769 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 56 75 139 74 765 178 379 272 276 191 118 113 125 73 199 68 142 65 137 137 170 52 89 137 312 104 271 186 131 336 81 180 66 114 151 105 135 127 149 91 85 144 168 85 241 218 115 141 140 125 88 99 59 71 119 104 239 406 120 204 86 119 95 64 116 109 91 160 192 125 251 62 113 104 147 80 80 65 173 219 73 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 87 101 81 107 160 132 111 160 60 84 54 108 64 154 78 72 246 191 122 62 182 101 81 63 87 148 117 104 108 100 146 155 110 82 107 56 92 73 58 60 69 107 146 76 93 85 90 87 76 121 80 107 191 78 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 75 98 62 56 94 103 57 176 108 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 94 419 263 136 98 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 90 104 107 144 115 190 102 114 97 66 64 98 168 97 90 67 65 112 134 75 70 83 193 135 98 76 136 74 113 90 70 131 98 141 108 74 99 79 54 104 115 108 106 85 61 168 127 277 271 142 68 68 142 158 61 112 120 212 71 83 98 107 75 78 66 100 151 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 79 60 75 57 53 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 1603 62 77 85 64 62 67 79 110 59 89 113 68 74 1354 2841 51 77 58 1704 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 60 110 239 85 360 88 358 56 96 136 94 74 57 89 61 78 69 94 67 339 463 250 361 80 77 71 57 62 108 85 294 224 107 62 74 53 181 69 89 109 170 98 63 113 79 231 72 86 70 81 117 71 73 61 100 108 188 64 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 250 248 194 294 667 766 572 99 104 55 282 262 320 355 79 389 95 82 58 367 435 105 870 616 60 310 76 270 84 668 71 346 81 72 66 97 535 104 104 318 51 71 61 88 59 598 772 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 62 73 80 93 76 111 59 98 70 139 87 110 137 55 132 54 144 77 135 76 58 98 133 114 115 89 74 74 61 127 83 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 352 106 302 25132 33718 24851 42525 2108 1728 30625 6374 14790 1618 258 775 13510 5845 39579 19977 8279 39301 2919 94 903 1623 15581 17301 3250 3160 36576 30191 9883 2626 1168 1352 26442 3043 358 9014 2088 14110 4511 3711 26834 693 2383 92 587 2427 336 557 1589 25399 42310 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 1102 109 69 68 78 580 1796 497 62 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 234 208 66 152 199 209 223 97 85 87 82 94 86 264 93 107 81 251 86 140 172 60 213 899 63 63 148 61 123 80 73 222 104 282 104 103 348 339 60 59 227 773 101 60 180 93 121 152 477 546 79 63 67 176 88 479 69 787 176 98 64 50 254 298 126 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 75 154 155 141 134 123 168 111 63 108 105 220 197 116 158 133 63 95 64 114 140 66 219 128 168 60 87 52 130 156 57 94 90 133 125 90 133 145 103 53 110 100 111 57 71 73 157 190 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 575 440 450 596 327 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 973 1321 239 460 1305 92 104 59 563 1550 1519 1152 64 51 61 64 598 945 502 84 343 87 67 862 1399 65 107 72 444 112 67 317 510 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 91 87 77 59 68 96 80 65 70 59 60 79 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 53 68 67 1220 1053 125 103 71 81 64 81 118 90 177 111 83 82 85 83 77 84 79 70 115 317 65 108 60 106 174 83 79 89 80 61 80 125 108 902 1339 116 203 79 255 75 82 753 79 139 58 76 60 68 116 260 95 336 110 81 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 86 69 59 51 59 64 76 58 56 103 76 65 64 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 499 426 610 776 181 536 91 122 865 616 535 493 96 952 379 98 716 175 417 334 601 608 439 409 218 389 342 964 165 785 502 238 886 653 254 339 208 437 626 406 457 363 727 799 185 328 946 826 224 701 334 601 386 379 72 572 697 258 501 172 554 252 507 137 137 409 258 313 555 499 716 637 641 605 97 430 444 438 414 60 600 508 418 558 291 527 596 348 573 640 912 474 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 675 315 80 82 159 54 139 68 96 64 55 62 60 67 59 124 122 75 64 61 151 87 182 560 62 93 99 207 74 181 61 75 60 122 144 61 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 235 137 115 225 131 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 72 274 160 79 60 173 121 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 55 257 59 360 252 164 196 126 392 107 56 135 71 81 54 278 146 196 112 88 155 68 80 126 74 52 93 132 126 150 71 261 165 250 86 97 105 134 82 268 83 200 85 65 222 65 115 103 203 167 103 141 164 75 359 99 103 77 119 93 135 123 294 184 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 251 460 1026 394 229 84 438 483 344 1912 101 131 477 911 759 315 232 669 711 184 386 286 480 715 250 989 462 384 468 310 635 463 202 771 1484 1137 605 508 494 436 1471 451 267 1560 484 476 779 316 502 279 263 858 1387 225 514 683 734 190 484 665 266 493 487 139 97 308 515 863 468 168 844 488 483 421 97 824 521 1182 648 445 206 656 411 322 526 533 499 289 793 521 734 759 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 84 58 79 60 61 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 268 1608 805 3149 550 1880 981 105 528 253 80 1642 3753 3436 2362 56 61 64 132 475 1511 1587 175 162 569 205 171 965 1755 426 649 228 141 175 1297 76 436 142 310 504 923 160 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 2142 1057 77 94 83 53 65 60 75 1390 1619 63 75 1038 91 53 60 84 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 76 96 127 68 74 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 91 13119 8038 107 63 58 60 69 79 119 88 62 61 66 7671 13138 7499 85 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 157 64 242 156 99 63 199 66 73 58 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 1483 1301 2783 3219 3522 2272 1668 2858 2764 1915 1558 3028 1186 1137 3434 1698 1334 2051 1348 3089 1603 1968 2303 1461 1319 2181 1468 1603 2999 1799 3235 1983 2047 2506 1917 2350 1987 1930 1589 2578 1697 1576 1894 2693 2826 2749 2902 3693 2770 1416 2604 1141 1812 2147 2579 1621 1820 2689 1671 1339 2330 2618 1538 2345 1818 3154 4903 1977 1767 1617 2056 1456 3025 1865 2292 2249 2206 1741 1437 2133 1686 1224 1652 2270 1810 2266 1400 1762 1870 1836 2578 2124 3281 1897 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 1087 472 2265 1692 220 389 79 336 1355 555 392 4096 2173 720 3187 730 1374 334 3203 3241 2511 279 1102 2425 2058 1116 743 747 313 1356 943 3037 1203 2893 370 3021 3494 56 2365 2831 937 2565 1607 3702 349 3706 1412 1028 1314 1329 783 3136 963 281 1357 3356 1035 431 1032 2539 262 2915 361 1466 2978 3974 126 216 1324 541 133 3735 2540 1296 399 2746 3248 764 3287 514 147 2183 1633 352 301 212 314 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 3087 11629 5590 6262 304 7665 379 7141 7773 7894 7215 7587 4960 148 4883 2569 5131 11157 10268 9181 7121 10065 2350 4170 2628 7221 2230 7428 6843 4534 7171 9370 445 4080 11465 3193 5221 9888 4922 4673 6665 10173 526 7776 7442 8102 3922 6824 325 10059 7834 3922 7942 7025 361 11790 1823 11009 3612 3963 155 261 8095 8532 345 3242 11189 10693 7874 7178 6661 213 10388 3229 7678 10565 11556 4311 9558 9488 1445 12602 3767 3176 11260 7437 7029 8679 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 3282 6721 7341 8671 6637 8345 5041 7009 11158 6265 8484 7214 8400 4286 4094 6844 10072 5485 10183 4707 8122 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 383 1929 969 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 81 72 6493 65 2085 91 121 121 87 106 71 54 65 89 108 87 67 278 97 150 210 111 97 120 53 92 135 75 117 78 173 92 113 68 82 725 4054 125 70 102 115 103 82 73 1940 101 84 55 105 77 73 65 133 186 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 52 192 101 488 206 182 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 94 59 91 267 1332 928 579 635 311 66 62 195 1399 97 76 173 54 81 96 266 248 94 854 495 408 1206 60 120 928 72 151 299 105 93 1060 60 71 643 787 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 59 64 74 75 76 98 65 85 70 73 55 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 107 255 219 225 1463 976 681 759 311 69 60 57 223 1434 56 202 194 287 78 994 474 437 1239 89 71 970 188 280 291 128 53 166 1282 659 772 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 4752 7887 3383 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 119 1428 331 1008 329 1503 1157 357 884 347 74 57 64 171 1524 437 301 255 81 255 196 104 71 353 435 327 1334 110 63 146 867 63 104 1153 1606 302 59 66 113 359 97 126 765 951 65 75 78 73 677 754 62 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 59 152 203 358 419 214 153 2911 2793 230 1867 64 156 84 110 75 84 1170 556 544 427 113 488 80 90 112 94 275 1257 1480 403 92 74 3010 2260 118 918 157 343 81 298 2762 85 88 238 114 218 122 304 75 69 1366 481 361 184 98 184 69 61 121 247 97 86 96 96 2189 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 399 294 336 440 183 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 79 73 67 131 275 64 104 77 174 56 91 62 64 75 351 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 2120 2234 4596 5345 4642 3323 2211 3766 4684 3491 2850 5102 1592 1502 6415 2832 1863 3657 1914 5206 2726 3198 3763 2424 2016 3542 2384 2870 5064 2783 4656 2844 3122 4215 3516 3782 3386 3258 2523 4479 2501 2622 3538 5095 4746 4278 4862 6102 5247 2336 4757 1727 3509 3715 4347 2090 3164 4777 2744 2572 3605 4371 2213 3569 2857 4163 5992 3745 2517 2695 3409 2753 5042 3014 4006 3906 2841 3093 2255 3966 2570 1451 2852 3660 3074 3960 2337 2759 3087 3025 4201 3725 5721 3248 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 58 64 58 239 111 283 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 816 166 3231 168 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 79 216 60 86 186 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 69 181 83 55 135 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 59 72 79 67 57 50 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 400 1043 912 672 513 2341 492 3792 4319 3042 2567 752 1106 515 436 690 1341 2526 609 467 664 419 378 242 6074 345 4048 2642 775 4160 3150 233 419 1397 385 1033 490 537 461 2002 2632 217 424 3169 794 650 3291 100 3361 1787 356 2616 2411 95 1355 276 1716 491 994 151 514 597 2332 92 407 2199 1397 1156 2285 1946 140 788 342 3615 1429 1807 466 1810 606 202 749 468 431 1258 2028 3194 1853 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 143 112 81 171 91 199 102 82 123 153 78 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 77 71 58 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 92 130 313 369 120 54 75 274 77 81 73 83 60 580 364 92 60 118 57 64 78 445 91 157 82 75 84 84 183 71 395 134 110 111 156 92 73 108 70 71 59 76 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 92 98 66 89 109 60 57 67 66 99 64 50 72 67 67 62 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 752 534 357 793 319 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 58 106 118 81 190 60 109 142 75 115 71 110 76 60 188 98 57 95 73 138 52 112 65 66 61 106 106 63 78 97 157 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 253 140 117 219 195 114 105 177 125 132 95 130 104 56 92 334 227 153 122 300 210 110 235 269 64 215 187 486 105 112 91 80 130 147 170 116 204 158 79 132 179 171 139 83 266 55 148 183 181 91 109 76 78 120 238 56 92 231 64 159 150 96 74 122 205 144 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 80 81 101 58 72 69 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 122 870 159 115 438 609 235 288 387 92 200 86 268 167 116 130 391 118 874 289 425 176 114 97 74 538 72 433 453 98 185 101 142 273 421 154 136 187 673 427 136 95 227 53 148 76 150 780 455 57 96 256 72 207 459 822 347 177 95 56 558 67 158 72 113 128 160 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 81 391 199 113 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 80 53 66 71 72 77 54 52 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 60 184 79 114 118 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 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 9269 13358 18770 18616 5408 1996 5013 2764 3058 2061 2946 2030 1590 182 1318 494 1242 15990 2356 1851 1162 609 6386 1761 943 4515 534 3552 1707 1001 3015 2094 420 1143 17771 1011 2589 604 788 1413 2669 2549 539 1570 2879 1969 839 2642 209 2899 1937 1341 2087 2360 361 1316 988 18750 756 1621 1823 6591 1305 1482 308 1164 1639 1677 1352 2547 1910 5054 1648 879 2709 19386 1350 1403 1673 1692 8790 704 14236 1351 2323 2108 3129 18380 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 70 55 65 624 256 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 74 142 60 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 151 109 271 406 60 752 1160 1861 1490 1341 632 305 494 104 389 213 1582 1193 901 124 281 296 2768 157 1198 753 269 1106 1462 1112 198 1048 245 306 429 736 1696 1198 1275 592 222 1973 1546 450 1282 695 1057 1136 155 254 258 411 1029 653 1054 1375 707 604 667 1407 986 1732 157 1158 1231 500 1169 122 284 144 893 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 7272 5629 14334 23153 11718 20425 91549 74945 24547 10119 6648 8184 1751 5729 11188 79084 59926 40988 6126 10243 4269 111003 2018 22657 12361 3412 19513 73990 54589 9622 47041 2712 4246 6343 33430 89872 58269 22241 9507 3125 97600 72254 10465 56691 31210 19075 55494 4696 14207 3311 14665 47523 10193 43424 72082 10978 17789 21696 72443 43497 84497 9198 55457 59276 22444 59925 6580 15560 1488 14212 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 56 65 68 65 274 121 135 68 72 74 94 72 51 81 83 89 54 84 274 140 66 191 52 70 114 74 170 275 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 66 95 93 77 87 150 116 96 84 61 52 103 70 94 88 67 97 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 2111 1922 5948 6461 4632 3097 2673 3649 4948 3936 2868 6075 1328 1279 6467 2902 1558 3716 1973 6036 3240 4112 4817 2679 1762 5049 2545 3015 6174 3307 5422 2741 3491 4297 3877 3753 3892 3927 2978 5108 2493 2639 3713 5422 6931 4588 6146 6421 5856 2761 4853 1531 3302 3645 5710 2011 3869 4726 2685 2789 4464 5272 2073 4207 3316 3517 6370 4162 2597 2269 4039 3009 5050 2620 4618 4256 2519 3697 2795 4000 2627 1332 3143 4674 3243 4435 2773 2528 3796 3355 3923 3645 6397 3455 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 74 94 141 77 129 100 83 91 88 57 166 134 85 135 84 66 63 72 99 155 69 116 72 55 82 123 81 64 69 85 80 109 114 69 65 120 182 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 62 104 62 61 97 58 64 53 82 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 128 109 228 286 930 129 258 175 266 223 224 171 155 164 201 208 475 393 226 77 102 106 387 75 216 136 82 237 612 135 118 174 157 98 64 275 492 340 215 131 81 329 255 154 154 231 185 55 447 77 170 70 105 1103 284 110 158 504 142 249 188 418 142 259 124 450 210 106 419 82 188 64 165 229 174 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 61 109 103 73 112 61 95 105 98 203 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 25814 34496 29851 24476 34485 25099 7839 23086 3595 14074 20864 13570 9150 3267 11479 36853 4342 36185 27819 7741 35923 18965 14175 12897 8384 11296 18034 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80 75 82 90 149 76 88 81 1148 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 96 94 57 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 174 119 72 68 77 72 97 71 83 89 62 69 127 149 70 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 59 59 65 145 71 66 64 118 71 62 110 96 65 61 61 78 86 87 82 73 79 99 89 57 81 55 92 54 87 88 56 111 124 58 123 77 75 57 68 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 661 279 1480 577 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 444 1590 650 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 89 65 76 71 65 118 97 65 64 80 59 81 67 71 60 73 60 54 61 79 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 85 103 152 81 55 67 71 63 58 113 54 59 80 86 80 76 71 76 88 57 67 77 78 72 87 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 95 211 107 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 95 275 122 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 1296 1183 58 64 517 1644 819 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 65 123 90 128 212 121 104 199 137 63 57 63 115 126 116 81 59 60 180 254 152 200 125 99 79 163 171 65 192 87 116 96 90 65 128 176 93 91 108 101 109 147 169 136 77 69 105 89 111 85 80 109 71 57 166 197 120 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 90 132 80 78 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 71 98 59 82 60 51 112 123 76 207 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 69 81 96 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 125 90 160 78 60 55 142 64 86 72 52 114 123 74 133 115 71 84 103 120 92 83 131 68 77 77 107 66 55 139 66 66 71 132 60 68 89 117 104 72 74 115 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 16167 30816 46279 39066 5353 50245 3554 50048 56139 53896 55981 46564 24872 4957 35897 8999 33326 45024 49323 34054 18783 32635 24996 14468 19362 40853 10433 42579 52738 19505 47881 41599 13865 23104 45190 18153 37460 33814 17830 31514 46768 36068 19147 21587 54242 43166 17390 52199 8269 53287 45179 31831 44096 54457 11642 53494 15550 52452 14911 24104 3582 7619 26942 44989 10782 27013 42280 48542 42435 52885 49379 2721 32901 18181 56761 37795 39781 29866 37600 28737 13963 45461 33779 19463 51914 47165 53686 45660 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 45083 30312 32364 42835 30547 19978 32682 28892 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 102 155 390 196 191 74 66 755 92 351 213 132 91 788 157 80 468 451 70 127 602 87 148 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 92 57 132 94 56 175 93 116 81 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 80 124 55 217 150 105 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 74 56 95 71 53 53 82 64 74 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 933 724 2984 1074 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 90 126 171 135 4566 194 2940 398 439 431 153 72 69 76 88 206 305 180 130 74 146 62 750 459 242 370 270 129 148 186 146 88 90 57 217 315 174 184 176 443 85 427 160 147 155 109 124 247 239 2997 8026 103 194 102 144 278 280 92 211 271 2473 179 116 528 160 252 206 141 189 78 108 127 179 105 144 234 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 293 97 53 60 136 133 288 233 101 74 97 125 59 59 100 136 192 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 336 234 206 760 287 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 257 141 348 176 84 106 75 278 217 94 144 143 64 229 305 117 324 67 78 239 68 109 80 112 277 140 217 161 288 172 143 105 234 165 59 62 111 262 90 60 153 139 139 129 71 223 321 146 74 199 63 259 87 52 170 102 76 102 98 79 105 131 78 287 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 979 562 3168 2840 2863 1003 1881 1444 2661 1457 1615 3514 1016 857 2993 1400 745 2025 1025 2954 1686 1837 2596 872 776 3057 1189 1053 3535 1800 3238 1522 1611 2761 1632 2222 1667 2034 1345 3243 1647 1111 2142 2836 3793 2480 2659 3014 3167 1467 1936 822 1368 1764 3023 1280 1533 2291 1737 1578 2236 2429 1138 1764 1312 1524 3334 1978 1140 1260 1679 1463 3160 1335 2682 2222 1290 1917 1240 1958 1318 821 1785 2115 1405 2202 872 1688 1854 1870 2049 1571 3472 1905 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 885 439 469 1167 377 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 72 80 135 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 70 74 97 89 101 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 2526 10906 3634 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 785 426 432 1781 617 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 121 88 116 172 208 113 78 83 201 69 82 82 65 125 116 62 84 113 72 143 182 127 141 155 96 61 72 109 118 102 55 109 100 89 203 94 109 63 164 54 113 79 190 118 83 62 162 102 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 421 149 2549 1044 2030 189 1498 373 1547 400 644 2529 708 546 1334 654 270 1130 423 959 1183 806 1564 225 231 2114 752 306 2473 896 2420 869 629 1643 374 914 737 1092 677 2158 1012 370 1526 929 2223 1166 944 1063 2123 1075 559 485 363 641 2182 544 502 1239 1090 1024 853 703 433 549 425 331 1758 694 261 798 518 422 1372 790 1916 1419 724 1309 782 704 649 599 1074 758 596 1657 191 954 853 815 688 548 2368 1154 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 59 371 195 1946 52 459 281 96 127 1097 307 70 129 98 75 351 436 66 71 64 248 439 175 173 627 70 71 103 83 87 648 272 947 127 102 158 68 928 370 55 137 732 3503 480 55 372 122 465 162 181 1073 350 89 114 163 510 82 492 94 356 807 133 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 534 71 3148 453 2728 93 1807 124 1075 183 374 2765 576 380 615 431 153 1022 225 469 1111 360 1147 93 110 1428 583 155 2448 460 3099 790 307 1043 182 452 381 554 385 1700 665 155 1405 415 1358 655 417 388 1123 828 288 375 170 321 1598 316 215 838 580 692 388 258 256 266 198 126 1301 356 111 216 209 237 769 668 1500 1434 508 961 598 359 370 478 752 431 277 1713 82 620 437 317 293 260 1393 1010 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 68 184 71 78 66 107 137 75 71 61 70 101 58 74 71 84 78 86 81 76 74 63 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 317 407 586 482 151 349 454 93 378 386 387 369 230 535 477 188 411 372 242 701 299 311 286 457 284 320 313 380 511 308 584 267 324 374 367 418 534 177 364 498 365 406 279 518 829 585 540 606 411 441 564 413 436 369 578 499 480 648 223 340 379 510 531 531 238 199 402 492 226 320 390 455 386 561 470 107 295 309 267 337 479 439 417 411 634 224 281 492 280 391 418 695 526 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 231 330 215 280 66 335 257 104 341 249 256 253 261 263 300 303 272 319 237 310 239 357 299 310 276 354 296 247 341 286 270 254 334 289 313 254 286 306 192 280 249 313 242 280 306 264 296 310 289 260 302 250 289 252 328 220 323 313 259 251 357 330 234 347 235 77 89 254 305 281 287 310 199 260 315 265 100 284 225 319 303 227 267 239 276 247 279 225 307 274 383 342 326 285 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 151 62 93 61 70 61 64 58 81 66 55 70 81 71 114 68 70 85 75 94 71 58 95 77 256 94 69 90 69 134 67 88 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 591 2842 6276 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 316 544 94 71 68 178 166 165 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 365 171 243 134 217 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 281 249 413 229 186 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 129548 247712 178838 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 82 148 219 164 519 79 163 154 73 67 201 130 59 101 76 137 76 113 85 84 53 104 75 194 88 60 171 82 109 97 79 259 57 81 70 105 93 58 209 108 68 78 62 67 94 226 73 184 67 59 184 525 55 101 67 131 77 71 65 82 210 62 88 169 75 73 105 60 63 161 68 112 183 184 238 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 158 711 1251 930 3314 651 5834 1523 1174 596 1156 585 285 291 190 150 1348 251 851 884 508 553 871 179 360 2192 862 930 112 614 1222 598 651 652 898 518 1489 586 372 214 723 1798 651 1113 1365 1318 238 803 586 174 1194 583 1077 468 363 374 1317 1202 365 3729 1282 268 547 681 471 456 584 257 1061 390 859 798 105 690 456 201 186 549 405 868 391 369 815 1213 819 1914 398 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 65 76 115 80 53 72 56 66 79 97 110 93 84 57 74 85 76 63 67 111 90 69 87 78 76 143 72 77 78 78 74 70 61 106 68 111 104 58 101 59 87 66 74 80 53 65 60 63 79 95 76 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 114 75 202 180 91 73 124 196 106 71 92 90 90 207 132 130 151 104 147 80 170 128 74 159 123 116 78 132 97 130 80 155 145 61 131 185 79 114 117 150 88 178 178 107 164 87 77 116 53 93 173 75 83 92 113 164 79 154 139 87 116 90 83 137 102 60 102 68 84 119 64 155 84 71 80 61 122 102 156 106 125 130 105 59 74 83 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 364 221 488 490 647 173 533 659 595 437 423 687 62 584 245 420 433 68 265 422 108 260 594 105 65 109 69 612 636 97 134 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 58 58 107 86 136 65 69 63 57 85 60 102 81 69 95 58 63 80 148 63 76 87 156 87 61 81 70 82 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 178 133 251 309 115 165 183 284 195 140 260 155 145 316 148 175 186 123 281 130 161 226 142 156 202 154 161 282 145 226 144 190 213 173 205 208 137 126 224 166 156 146 229 261 242 245 239 262 142 223 127 180 167 250 169 177 158 177 136 216 203 127 247 179 256 179 190 111 141 171 150 254 121 193 197 86 124 154 174 132 170 181 177 158 257 129 153 172 180 203 202 253 174 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 113 90 217 212 314 72 84 201 120 119 78 100 101 94 197 110 106 149 102 198 84 113 148 141 81 146 142 136 123 132 176 92 157 109 67 129 208 95 157 223 63 143 144 156 115 174 164 81 371 95 180 72 91 75 220 89 110 115 117 151 100 79 209 203 209 330 123 104 142 128 96 106 73 82 159 275 149 140 198 66 80 55 112 84 164 128 65 145 124 129 196 99 81 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 170 117 62 57 62 154 264 179 69 67 70 84 133 66 50 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 75 76 68 120 65 66 101 68 90 60 76 85 86 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 99 183 233 145 74 234 283 184 112 193 184 212 124 171 181 58 173 108 245 67 206 207 54 99 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 53 84 125 90 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 94 119 159 74 163 75 59 166 123 138 56 65 170 128 76 103 107 63 55 91 120 131 107 158 72 120 105 72 170 160 119 85 71 126 89 97 104 65 136 123 87 130 237 84 81 59 182 66 60 63 93 143 63 107 107 59 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 141 77 73 71 86 68 88 76 66 65 113 56 78 87 58 82 59 99 66 69 75 62 67 70 65 75 62 64 57 68 72 61 53 61 51 59 61 67 73 60 65 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 982 574 1087 879 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 345 210 279 265 102 83 116 76 92 131 67 78 125 254 120 220 176 85 80 74 63 70 119 92 71 146 268 151 138 73 74 56 103 83 72 76 126 66 114 66 176 88 67 100 97 98 82 129 107 71 195 77 127 244 92 88 59 94 416 479 91 133 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 124 2737 2504 1506 1806 1080 412 692 179 60 102 191 1212 211 161 490 285 1499 60 3441 6933 136 3463 2025 70 329 730 179 250 521 1463 82 493 93 127 1189 1044 995 1293 1053 812 161 116 70 172 290 1985 649 915 1587 507 353 1693 270 1458 815 186 295 330 891 144 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 51 239 196 152 146 120 120 126 140 104 225 203 91 107 58 183 146 125 157 104 108 174 81 121 251 96 220 73 107 187 111 143 142 156 91 192 126 121 144 163 231 154 171 196 235 131 167 60 116 116 230 135 145 111 148 149 150 134 128 144 202 92 110 71 124 87 118 96 196 96 104 138 85 135 89 112 82 89 126 105 77 130 153 196 126 252 105 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 76 93 197 143 111 83 112 98 153 184 70 77 60 56 132 111 123 132 99 81 147 68 79 193 131 144 58 93 145 108 115 153 106 98 180 103 99 95 142 214 129 147 166 207 104 97 53 106 77 175 95 96 89 107 106 114 124 87 67 100 115 60 95 92 123 129 83 79 89 64 162 114 60 115 97 64 79 137 136 94 169 86 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 184 131 101 196 115 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 175 241 264 248 260 289 346 197 368 293 268 366 280 270 290 181 143 213 200 257 197 359 199 180 244 232 174 143 400 222 417 324 251 357 301 198 192 281 303 235 228 175 208 279 421 203 247 356 256 246 310 171 284 259 251 270 266 316 285 249 207 302 286 208 142 182 281 164 299 190 206 294 303 236 231 288 195 159 157 337 253 268 313 237 236 193 196 261 186 200 302 264 348 282 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 360 475 547 482 585 671 569 500 775 599 579 779 567 528 568 392 290 356 416 531 514 693 458 379 496 478 380 390 767 393 932 587 392 690 630 405 368 617 356 489 429 390 418 525 936 340 543 686 490 436 680 339 648 576 484 581 475 669 406 597 417 569 555 389 304 431 585 382 633 355 406 577 617 590 483 643 435 384 309 629 541 517 593 496 499 423 389 539 431 440 600 596 695 582 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 94 120 138 125 184 133 154 125 173 141 116 177 131 115 162 80 73 113 94 136 115 143 100 95 129 114 101 69 184 81 177 152 86 167 111 95 87 124 99 119 120 61 85 173 174 92 117 193 111 100 147 89 149 126 132 123 122 162 109 129 104 135 118 73 61 116 163 78 145 85 111 162 130 119 126 136 80 120 74 169 99 114 145 112 131 75 68 132 108 112 139 165 131 119 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 499 561 651 609 748 737 529 610 917 695 649 957 423 434 700 515 387 541 507 655 593 776 546 443 584 624 492 453 940 585 1026 712 550 878 719 517 487 696 428 658 592 472 546 705 1063 513 639 861 638 552 803 420 783 655 623 453 628 763 505 666 508 690 366 521 449 677 788 471 679 450 494 689 740 705 635 779 537 483 434 762 652 412 759 553 588 549 459 678 513 503 745 656 864 730 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 66 148 119 90 239 224 81 184 253 161 151 251 55 101 85 61 98 105 146 220 75 91 133 106 75 83 244 95 275 192 74 207 172 76 193 73 98 134 65 138 170 306 94 101 236 125 108 203 191 135 138 107 158 86 153 82 167 87 52 184 220 79 180 67 61 188 194 172 123 161 134 84 52 197 140 120 83 147 73 70 194 111 88 198 143 142 159 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 1664 483 2219 2029 135 148 462 368 114 839 420 256 233 481 798 175 109 202 404 156 637 149 61 104 346 333 854 294 152 81 346 620 96 128 90 127 518 87 150 318 129 431 421 281 175 275 752 1323 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 50 102 200 93 102 79 106 86 172 86 114 152 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 346 84 773 532 113 206 209 177 81 189 966 484 129 683 285 849 71 101 318 351 307 395 545 109 419 230 106 640 430 150 254 333 113 290 830 554 715 356 89 326 310 175 916 662 125 168 207 364 334 279 229 194 143 303 71 502 532 118 126 376 170 249 376 180 247 250 81 478 218 164 75 302 193 324 238 552 466 62 143 130 51 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 205 156 371 411 248 192 121 201 250 219 151 172 73 123 426 228 148 189 149 381 157 255 265 135 167 287 146 212 247 231 208 136 252 211 190 248 268 216 189 337 147 202 233 287 320 275 335 291 323 173 260 124 223 281 278 122 232 230 166 187 267 274 108 280 212 244 295 260 124 172 233 156 290 106 237 254 154 218 159 229 198 110 184 237 190 310 187 147 256 189 235 197 218 228 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 82 248 113 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 2117 57 75 81 422 737 63 631 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 14613 17501 26727 18595 29047 36583 62470 54425 53201 35544 33048 34460 20706 10222 28434 12842 24777 15828 21562 29222 31154 7333 11485 14906 26403 59260 16347 50803 35801 23418 59302 19845 12446 30076 17469 21738 32709 6053 23750 27485 23699 26173 13517 18094 31476 37999 18069 41388 11174 38629 20911 29370 23511 27284 14830 16840 10664 14718 23655 20383 15095 77819 25373 42900 16258 21229 21539 6975 20308 24326 22411 42239 33118 24186 42946 10939 14267 22242 22354 24245 13588 7703 19498 15831 7904 30488 36921 14794 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 445 278 345 172 141 231 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 2659 2157 7250 6791 627 8657 292 14439 10605 5004 7835 13175 4909 1583 6942 2471 7086 2843 4199 11616 6294 689 1793 3679 4343 18593 2925 17631 9012 4187 16757 6968 2663 8407 3540 5421 8602 694 4490 6143 8244 5925 3725 7068 8520 10277 3016 11352 2112 9099 6436 9128 4652 7017 2922 5903 2509 3831 4694 3690 209 1292 10285 6512 2820 6621 6034 1782 4184 5127 7118 468 8314 6414 9219 2205 5977 8298 3962 13325 1625 1244 4492 2592 938 5118 7098 3799 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 1138 68 53 64 74 66 74 1137 1682 75 1209 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 164 113 71 103 57 78 64 113 87 118 75 89 83 65 86 81 63 72 53 66 69 95 89 57 88 86 67 110 52 66 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 777 676 938 486 73385 625 36361 1439 551 663 474 279 206 127 165 223 560 527 285 198 199 461 266 161 265 408 152 580 672 260 1296 1297 191 427 719 238 272 162 233 189 829 314 127 309 730 292 535 645 156 1405 865 259 614 823 55 804 128 466 59 105 29561 66517 557 428 140 290 628 126 797 513 906 39468 655 374 523 731 485 621 872 173 182 386 364 177 249 575 469 477 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 94 66 124 99 110 82 79 79 92 99 56 80 77 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 145 349 109 236 251 76 69 281 308 185 278 135 166 209 113 85 142 121 551 75 178 91 162 89 118 102 124 84 112 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 104 79 224 174 139 186 131 234 168 86 112 268 123 133 113 88 178 235 91 115 72 328 345 102 103 106 96 120 148 128 111 188 78 69 140 113 85 124 165 107 143 78 80 56 80 93 84 64 190 109 109 99 268 97 250 221 96 229 163 219 121 134 114 167 170 103 147 79 329 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 556 2716 801 119 1830 13687 1321 15003 10126 16293 11847 4854 1196 226 6864 944 3211 4969 456 1077 3051 872 85 558 3389 13801 1199 16184 18613 2757 19212 5636 173 852 3087 1393 826 868 2290 5253 1531 437 148 259 10159 2407 2816 17335 220 17108 4672 448 1469 8331 483 2135 231 1346 699 765 416 825 2569 18209 486 2415 3507 931 9184 6505 1162 746 6168 2141 16726 1722 1903 3583 3607 817 177 1837 595 395 10071 10453 2566 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 73 4167 5897 4332 7412 373 311 5268 1051 2531 281 110 2442 1066 6879 3171 1464 6904 535 155 306 2787 3081 546 554 6329 5342 1762 467 176 228 4691 520 1616 411 2385 824 659 4806 69 425 69 458 102 316 4486 7410 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 164 77 101 64 128 104 119 69 145 77 12457 97 74 230 64 179 75 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 243 60 94 61 105 67 85 222 63 84 207 194 133 143 92 126 180 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 1109 1566 681 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 1324 1953 365 742 1748 106 131 123 88 980 2020 1913 72 1810 72 76 97 99 720 115 1206 810 158 520 63 1046 66 1785 156 177 93 82 697 75 125 118 475 713 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 73 114 178 56 142 64 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 97 74 83 183 231 176 129 309 58 67 134 75 77 57 182 143 128 218 85 136 72 71 76 60 98 93 79 113 230 94 208 64 161 107 127 62 245 70 182 224 58 99 103 70 122 184 90 116 156 86 292 124 73 136 89 141 149 248 164 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 73 106 110 88 116 80 81 141 66 114 92 72 68 114 119 116 100 87 113 59 77 74 116 89 123 66 80 87 64 69 51 98 81 70 108 74 104 66 90 62 63 70 61 87 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 1589 759 105 120 105 279 68 87 65 69 57 90 54 211 82 146 89 63 75 64 77 91 71 73 92 75 205 56 204 210 81 194 118 493 1321 106 78 130 142 84 72 576 112 57 311 76 66 90 83 102 145 224 114 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 935 601 507 991 681 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 141 145 130 110 67 294 342 254 600 189 106 146 107 89 271 145 124 86 175 71 125 332 172 99 74 334 192 130 262 122 179 117 167 117 170 238 174 254 122 461 301 401 136 221 221 211 110 431 167 80 315 70 87 98 123 97 242 174 59 321 335 183 212 180 149 641 262 149 171 199 111 100 171 123 62 271 262 515 299 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 90 379 204 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 63 141 332 159 71 59 153 152 131 649 62 167 310 264 105 83 235 234 57 115 113 197 234 98 308 127 105 138 101 214 143 63 219 512 365 213 166 160 127 504 146 66 545 192 158 239 115 171 104 94 279 461 78 185 205 189 58 135 229 95 145 145 112 187 277 175 308 160 150 133 267 164 389 226 165 70 242 142 122 191 179 134 113 279 178 240 239 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 612 4350 2048 8768 1486 5381 2643 263 1345 612 111 116 96 71 4686 10122 9209 6721 114 158 142 71 71 326 1177 4239 4096 378 420 1636 284 401 88 2712 92 4962 1194 1791 587 378 509 3441 217 1152 297 912 1339 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 1616 820 63 71 115 63 52 84 82 57 100 68 1091 1569 78 79 79 868 50 133 67 69 92 95 102 83 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 4224 7517 4192 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 144 150 259 289 359 289 220 305 345 225 197 374 194 165 329 152 131 219 134 309 167 205 234 160 158 207 138 158 352 168 429 280 200 312 178 218 210 221 156 259 224 136 182 296 284 262 260 443 278 150 267 106 170 239 286 202 185 342 169 98 213 301 186 235 188 334 574 173 220 166 182 138 345 248 257 268 247 182 119 225 195 175 173 234 200 235 126 215 167 174 290 277 398 211 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 1218 615 2472 1920 396 538 253 453 1447 642 480 4223 2245 834 3277 879 1654 420 3037 3254 2610 416 1226 2497 2228 1235 898 832 389 1469 1078 2878 1438 2993 497 3034 3603 156 2522 2945 1071 2640 1787 3919 472 3847 1523 1149 1440 1412 910 3282 1079 411 1481 3186 1167 543 1268 2670 164 519 3144 470 1647 3107 3641 252 317 1438 633 241 3700 2604 1408 549 2843 3301 895 3344 627 251 2345 1754 457 414 308 425 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 1735 6027 3103 3376 310 4628 385 4129 4360 4746 4106 4220 2711 91 2674 1375 2833 5808 5636 5186 3919 5502 1260 2286 1481 4138 1209 4319 3874 2444 4065 5219 228 2181 6702 1832 2866 5271 2691 2535 3817 6070 269 4224 4234 4374 2143 4290 176 5674 4520 2168 4359 3992 193 6595 1011 6083 1963 2202 206 261 4400 4364 184 1727 5882 5944 4390 4237 3657 231 5759 1770 4238 6156 6486 2333 5373 5012 744 7175 2057 1732 6492 4527 3913 4410 12208 1816.5900000000 156 12208 27 27 1815.4800000000 1818.4400000000 2.9600000000 287 1913 16.0000000000 1 1 1816.5900000000 3528.9629629629 27 100 3528.9629629629 False False 2525 3818 2142 3088 4254 4927 3803 4506 3050 4471 6544 3502 5349 4325 1823 4622 2459 2109 3921 5568 97 2318 4918 3174 1985 2357 3627 12209 1835.4400000000 156 12209 6 6 1834.5700000000 1835.8000000000 1.2300000000 294 1829 0.7282608695 28 92 1835.6200000000 414.6546119923 6 100 1177.8333333333 False False 2768 1078 76 349 1869 927 12210 1840.1600000000 156 12210 88 87 1839.4600000000 1841.1900000000 1.7300000000 296 2590 0.6976744186 29 43 1840.8200000000 892.3378504909 87 100 482.2643678160 False False 316 193 321 388 5644 177 1848 593 511 605 346 543 246 89 307 85 287 149 388 369 406 369 176 184 178 1315 99 330 220 67 795 936 203 208 114 131 373 163 217 174 541 570 196 319 482 387 169 592 225 878 204 175 476 573 260 397 95 386 168 606 3550 547 71 171 264 424 603 480 357 351 1721 527 284 335 294 239 329 167 509 85 365 240 69 330 709 869 305 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 113 117 286 100 21760 156 7653 756 3812 2696 1568 2101 167 71 940 101 126 279 63 160 88 582 3957 79 242 99 119 587 141 107 138 142 101 213 92 712 775 274 104 2369 1352 120 1103 80 3375 217 177 306 2586 130 71 139 96 232 5607 19677 134 71 157 144 81 724 354 121 8086 61 99 3160 87 89 136 151 70 86 190 123 90 1681 2125 166 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 65 101 291 87 892 110 715 795 4786 3134 2079 2462 131 985 159 144 199 625 4659 66 304 154 69 723 82 102 153 84 81 160 765 874 297 112 3044 1486 107 1412 78 3935 237 77 294 3165 129 120 75 173 600 964 107 89 150 175 59 978 445 230 456 96 4065 78 91 183 64 58 71 156 113 77 2150 2561 149 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 71 110 132 1516 1314 90 85 70 78 131 59 100 81 95 67 75 205 114 152 140 75 73 133 78 97 117 84 149 99 158 95 78 87 67 70 1175 1752 87 55 163 82 112 736 114 54 71 83 89 103 78 118 195 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 371 228 303 421 200 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 128 762 451 320 1783 1253 439 1036 409 224 1794 280 83 59 225 217 152 734 556 429 59 1585 90 169 1040 86 74 120 525 776 67 50 115 400 69 152 322 1061 85 102 81 79 831 903 91 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 51 76 69 101 624 623 73 417 255 101 110 91 113 63 304 340 99 645 448 199 65 96 58 617 60 61 64 302 86 96 79 66 65 441 638 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 192 170 165 200 89 86 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 100 113 81 160 76 363 95 149 102 259 94 113 89 55 79 67 113 90 484 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 302 300 614 675 556 404 307 463 600 279 313 618 215 251 633 341 259 404 265 611 373 468 473 352 253 520 314 359 451 357 598 386 429 501 381 458 447 469 358 581 314 332 451 620 642 531 587 621 609 365 531 219 314 455 572 266 438 489 375 354 432 585 567 497 428 526 579 472 350 376 430 352 672 345 560 498 353 422 307 436 355 178 345 490 427 527 309 302 409 400 556 447 660 413 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 113 153 21151 835 30670 1682 816 919 1720 651 179 614 121 247 260 192 72 144 128 1233 1668 1282 130 1594 402 226 148 284 281 86 270 231 385 1323 368 154 1026 731 337 131 284 1703 163 69 137 7391 14212 177 993 65 206 160 81 839 469 433 11894 279 327 1041 297 192 236 388 238 324 148 1342 1517 279 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 68 59 154 64 608 109 65 116 110 150 219 66 149 58 108 76 86 147 59 559 108 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 71 119 101 64 386 63 105 67 150 86 68 93 124 353 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 148 65 80 67 93 68 69 60 65 73 54 81 71 69 58 95 58 84 96 83 53 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 232 572 383 347 263 1398 254 2208 2371 1624 1349 409 628 275 212 378 738 1428 392 257 368 237 287 148 3513 188 1882 1615 470 2188 1745 134 220 658 209 569 289 296 259 999 1153 79 190 1430 397 388 1812 67 1858 1123 154 1455 1309 658 152 824 288 531 69 232 308 1116 234 1136 737 599 1367 923 67 424 189 2081 770 955 141 985 291 427 267 245 659 1087 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 89 68 64 69 80 62 60 86 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 93 60 102 58 67 62 54 70 88 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 121 66 324 123 137 55 141 82 68 68 59 81 149 103 61 75 96 136 89 55 160 64 138 94 92 86 52 73 89 62 62 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 52 179 79 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 435 316 200 434 158 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 60 94 67 86 63 108 62 61 74 66 60 65 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 352 131 328 438 189 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 115 133 87 163 296 121 172 141 110 108 89 112 60 93 77 75 325 212 138 72 110 249 171 90 227 276 63 181 53 155 408 87 132 80 78 127 123 149 81 187 113 114 225 234 112 234 53 123 150 153 190 97 65 79 120 229 61 56 217 55 149 136 81 100 177 128 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 63 208 66 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 64 178 168 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 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 3102 4648 6416 6153 4656 1671 4453 2558 2734 1705 2502 1613 1308 155 1204 381 995 5600 2108 1513 943 542 2349 1551 737 3937 440 3216 1381 853 2700 1719 401 964 6037 801 2215 511 719 1165 2244 2027 455 1261 2432 1622 693 2021 186 2517 1817 984 1755 1962 301 1068 885 6582 531 1414 1563 5629 1051 1166 250 959 1345 1479 1133 2195 1629 4665 1326 707 2333 6320 1059 1113 1453 1362 2706 587 4760 1183 1978 1856 2737 6351 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 464 268 90 87 72 62 106 73 74 75 63 68 501 59 295 58 52 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 63 62 51 128 58 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 66 412 148 526 205 344 273 249 114 109 56 318 214 158 76 481 199 125 65 197 279 218 189 61 86 126 299 222 239 93 355 279 72 247 116 204 193 83 67 1068 188 107 193 283 138 110 126 455 234 198 361 230 230 100 236 158 235 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 1374 1075 2668 4205 2117 3751 16826 13949 4616 1798 1232 1547 340 1020 2100 14568 11086 7454 1201 1880 797 20358 411 4119 2270 694 3647 13388 10319 1824 8710 528 792 1174 6084 16178 10505 4017 1722 522 17750 13022 1953 10464 5719 3510 10475 863 2609 672 2784 8684 1874 7993 13579 2042 3272 4009 13479 8041 15262 1691 10241 10714 4180 10948 1257 2921 307 2682 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 226 293 816 806 528 377 396 417 657 533 395 785 199 170 717 388 182 538 285 746 451 537 636 390 252 661 323 356 844 387 752 364 471 580 497 447 544 522 401 679 356 311 488 706 913 589 749 826 785 311 600 216 432 485 759 257 542 627 381 342 597 677 304 589 459 333 775 557 333 301 504 402 658 370 645 566 312 498 397 540 362 191 418 526 441 624 365 338 479 414 544 460 881 482 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 128 211 167 129 253 138 105 82 144 97 87 58 288 231 137 55 197 117 114 98 77 97 96 165 80 273 128 164 132 80 136 87 236 116 73 79 94 97 133 128 82 72 148 74 155 127 112 111 213 287 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 70 107 67 168 81 77 72 75 102 102 87 104 62 58 78 145 78 104 59 89 71 86 120 64 126 177 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 53 107 18903 117 5823 413 255 561 280 110 76 190 198 106 460 368 304 438 251 66 131 62 156 157 116 371 59 257 263 59 126 231 156 66 22328 98 105 61 197 293 230 139 761 175 84 405 65 160 70 74 195 297 446 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 137 216 64 66 202 104 59 65 129 196 131 143 53 57 58 235 95 95 76 65 154 106 114 62 59 68 174 189 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 266 7638 10460 8523 7264 11585 7586 2311 6760 1039 4051 6056 4004 2634 946 3378 11576 1318 10299 8221 2259 10607 5402 3897 3727 2415 3284 5332 4569 6943 3571 10123 7728 2116 9562 6265 3702 4537 3240 10426 3928 778 2237 1939 79 359 3155 6692 3312 4719 8532 5800 4539 5041 3338 8338 4184 4616 1633 3936 1236 9645 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 756 1432 782 610 3364 1157 215 896 104 338 448 321 195 102 455 1776 143 1626 893 171 1447 410 318 308 199 423 695 394 531 252 3081 1071 176 1057 662 279 363 266 2585 302 147 144 254 615 255 358 1445 524 334 398 292 770 323 366 162 348 106 1806 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 57 96 88 65 704 259 269 76 134 116 119 83 85 121 164 600 287 61 527 70 55 75 336 61 443 712 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 69 124 91 80 66 112 72 102 121 136 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 88 102 111 66 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 57 108 66 53 109 52 84 65 63 67 71 75 60 59 58 71 62 64 76 71 74 92 123 72 60 54 60 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 755 500 157 1288 477 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 884 781 361 1231 541 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 1091 504 1566 62 723 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 67 56 54 70 92 80 55 72 71 78 55 57 95 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 3105 5933 8887 7399 1039 9365 728 9779 11434 10918 10904 8765 4669 941 6772 1704 6188 8689 10087 6409 3487 5966 4710 2733 3640 8631 1980 9334 10177 3805 9331 8090 2618 4551 8546 3482 7290 6281 3325 5939 9043 7021 3553 3967 11016 8433 3315 10754 1600 10932 8686 6024 8303 10215 2161 10012 2772 10296 2774 4470 715 1463 5225 8315 2019 5203 8233 9349 8188 10182 9440 509 6121 3408 10974 7226 8338 5565 7221 5624 2555 8671 6452 3557 9689 8971 10439 8870 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 9483 6820 8058 8388 6027 3915 6288 6598 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 86 166 85 161 89 105 125 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 339 257 181 805 330 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 57 809 532 79 92 62 62 144 78 72 71 82 77 537 1353 62 61 413 103 53 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 55 53 67 68 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 151 73 440 385 372 117 265 200 345 189 240 493 119 116 355 212 96 303 137 396 250 251 367 128 98 387 172 171 482 265 458 201 222 401 203 247 256 276 182 465 236 168 287 393 480 368 330 410 460 226 238 87 158 211 412 175 207 331 234 195 286 325 135 250 192 219 395 253 164 201 203 191 406 175 374 281 169 277 189 271 181 119 237 273 186 249 113 227 265 242 318 186 486 256 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 69 118 270 75 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 594 532 2238 749 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 95 371 108 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 99 61 72 73 60 83 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 62 67 135 101 62 58 120 79 85 111 63 66 57 54 78 82 56 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 68 351 141 285 210 207 69 79 343 110 85 189 95 183 69 123 183 110 207 281 80 301 146 327 141 93 222 96 99 101 85 302 149 227 113 303 161 124 144 254 160 69 75 56 96 251 67 189 140 119 95 105 55 100 53 248 125 71 59 179 98 230 195 107 150 95 84 78 80 150 92 66 226 108 143 95 87 76 323 157 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 73 367 101 226 71 72 104 115 141 188 176 71 148 653 56 99 228 75 104 83 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 64 437 66 372 280 201 364 53 72 58 116 186 72 159 218 90 338 391 106 130 97 54 248 206 68 187 86 68 142 123 212 135 68 97 153 101 97 193 199 65 127 70 56 73 104 63 227 98 64 52 220 151 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 65 76 92 72 52 73 71 104 80 67 53 94 78 75 72 86 80 73 59 72 73 59 98 87 79 59 81 62 75 76 54 78 58 77 79 93 80 109 82 89 61 90 64 76 86 82 87 87 70 80 59 103 79 71 78 58 91 65 96 69 83 83 108 58 94 55 69 71 77 58 71 82 50 101 74 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 141 164 212 263 170 220 114 141 236 215 161 241 157 162 226 158 175 213 147 293 157 194 183 190 125 205 138 150 224 166 226 119 186 235 164 200 122 98 195 144 105 76 156 246 265 271 285 229 243 117 208 131 194 176 229 195 219 234 172 155 262 250 184 266 129 152 170 175 181 164 188 122 244 151 218 219 115 162 158 182 115 151 167 173 151 222 133 117 199 201 285 112 238 115 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 50 63 55 62 68 62 54 60 58 61 55 62 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 64 396 119 55 55 79 53 56 68 69 74 101 67 389 915 75 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 19297 36117 27558 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 196 160 221 315 212 207 164 232 255 225 163 285 155 146 321 200 201 220 182 337 170 260 245 186 139 287 187 155 319 209 203 179 194 287 235 218 203 233 186 279 219 182 179 289 382 278 297 337 329 174 237 199 202 180 285 161 204 258 190 196 252 306 149 264 217 283 258 184 169 182 165 148 288 200 307 242 173 188 170 196 208 144 215 190 214 222 160 198 155 199 302 254 349 219 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 61 53 56 111 63 152 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 91 145 105 430 81 733 184 152 64 150 83 180 120 119 80 78 115 268 117 94 79 136 69 128 121 61 182 76 97 242 83 120 169 185 60 111 82 135 138 51 173 146 449 159 58 71 73 131 63 127 105 84 104 63 75 128 96 263 52 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 56 121 82 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 548 743 736 1066 293 890 1065 891 671 677 1014 79 973 388 617 624 90 79 419 707 450 959 146 122 183 948 988 75 148 243 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 147 453 314 141 122 139 130 236 329 196 89 194 105 210 117 105 248 113 142 94 196 94 188 145 100 159 91 146 372 90 141 217 134 158 138 146 226 213 132 100 121 259 255 279 76 165 93 188 350 92 184 203 167 57 157 309 122 148 174 69 223 90 193 101 208 153 68 68 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 92 65 68 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 87 64 77 67 95 88 82 76 58 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 52 88 242 53 113 65 59 66 58 50 57 69 67 54 68 67 56 63 78 50 79 71 64 125 77 136 220 52 54 180 56