TagList 12117gf DFG ara- einzelblatt -540_maxi_mz 070-600_TG_CL Amount [g(FW)] (initial weight) NA NA 0.093 0.035 0.075 NA 0.074 0.093 NA 0.075 0.04 0.1 0.057 0.081 0.109 NA 0.051 0.084 NA 0.078 0.123 0.097 0.053 0.075 0.092 NA 0.061 NA 0.11 0.089 0.057 NA 0.117 0.117 0.064 0.066 NA NA NA 0.074 0.034 NA 0.089 0.106 NA NA 0.049 0.08 NA 0.083 0.098 0.092 0.101 0.101 0.125 0.096 0.076 0.064 0.096 NA 0.071 0.098 0.092 0.082 0.095 0.082 0.066 0.115 NA NA NA 0.053 NA NA 0.055 0.079 NA 0.035 0.115 NA 0.087 NA 0.123 0.118 0.117 0.103 0.088 0.097 0.126 NA NA 0.071 0.059 NA 0.051 0.04 0.086 0.081 0.086 NA 0.033 0.082 0.02 NA 0.068 0.058 0.114 0.08 NA 0.108 0.066 0.098 0.097 NA 0.06 0.023 0.081 0.118 0.128 0.045 0.08 0.067 0.058 0.116 0.054 0.06 NA 0.129 0.062 0.055 NA 0.07 0.049 0.091 0.107 0.103 NA 0.12 0.08 0.048 0.106 0.077 0.064 0.106 0.087 NA 0.089 0.073 0.128 0.068 NA 0.051 0.058 0.014 NA 0.104 0.051 0.044 0.129 0.049 0.129 0.092 NA 0.039 0.085 0.13 0.014 NA 0.103 0.096 NA 0.091 0.064 NA 0.079 0.114 0.127 0.089 0.063 0.072 0.083 0.075 0.03 0.12 0.046 0.114 0.075 NA 0.13 0.105 0.055 0.095 0.071 0.051 0.074 0.086 0.129 0.108 0.055 0.095 0.103 0.064 NA 0.109 NA NA 0.088 0.054 NA 0.054 NA 0.086 0.055 0.125 0.08 0.061 0.099 NA 0.086 NA NA NA 0.022 0.043 0.129 0.078 0.072 0.043 NA NA 0.04 0.079 0.051 NA 0.059 0.035 NA 0.102 0.046 NA 0.101 0.104 0.113 0.052 0.079 NA NA 0.022 0.052 0.1 0.029 0.125 NA NA 0.074 0.076 NA 0.038 0.051 NA 0.127 0.05 0.076 NA NA 0.075 0.037 NA NA 0.081 0.075 0.055 0.129 NA 0.112 0.052 0.119 0.086 0.053 NA 0.043 0.064 0.122 0.11 0.092 0.083 0.079 NA 0.052 NA 0.068 NA 0.098 0.048 NA 0.099 0.039 NA 0.092 0.082 0.1 0.113 0.02 NA 0.074 0.055 0.033 0.102 0.038 0.07 0.04 0.113 0.063 0.058 0.107 0.101 0.112 0.109 0.113 0.13 0.119 0.08 0.095 NA 0.13 0.055 0.127 0.061 NA 0.076 0.116 NA NA 0.054 0.066 NA 0.11 0.122 NA 0.081 0.053 0.071 0.082 NA 0.105 0.081 0.117 0.09 0.079 NA 0.051 0.07 NA 0.099 0.021 0.082 0.11 0.066 0.084 0.013 0.046 0.104 0.015 NA 0.119 NA 0.087 0.03 0.109 0.095 0.072 0.089 NA NA 0.066 0.092 0.128 0.103 0.045 NA 0.053 0.1 0.055 0.108 0.122 0.054 0.073 NA 0.057 0.052 0.106 0.091 0.096 0.112 0.061 0.055 0.032 0.115 0.085 0.078 0.118 0.105 0.057 0.044 NA 0.055 NA NA 0.046 0.127 0.113 0.057 0.077 0.095 0.088 0.128 0.031 0.046 NA NA NA 0.079 NA NA NA 0.098 0.068 0.082 0.041 NA NA NA NA 0.052 0.073 NA 0.12 0.095 0.092 0.052 0.097 0.058 0.12 NA NA 0.124 NA 0.12 0.076 0.102 0.092 0.043 0.128 0.101 NA 0.029 0.115 0.115 NA NA 0.111 0.121 0.042 0.027 NA 0.05 NA 0.039 0.07 0.119 0.085 NA 0.077 NA 0.053 0.052 NA 0.092 0.084 0.074 0.052 NA NA 0.102 NA 0.101 NA 0.061 0.071 0.112 0.119 0.098 0.072 0.077 0.117 0.038 0.069 0.096 0.075 NA NA 0.061 0.051 0.071 0.071 0.028 0.053 NA 0.084 0.079 0.104 0.064 NA 0.088 NA 0.062 0.114 0.09 0.054 0.101 0.059 0.053 0.083 NA 0.109 0.076 0.029 NA 0.06 NA NA 0.067 NA 0.058 0.015 0.116 0.122 0.072 0.06 NA 0.109 0.106 NA 0.109 0.099 0.126 0.108 0.11 NA 0.057 0.072 0.07 0.064 0.126 0.125 NA 0.125 NA 0.065 0.117 0.036 0.057 0.053 0.098 0.061 NA 0.104 0.102 NA 0.112 0.103 0.094 0.051 0.127 0.073 0.052 0.055 0.05 0.055 0.101 NA 0.12 0.076 0.053 0.051 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 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA date 3/19/2024 10:18:31 AM Amount ISTD ISOASCORBATE [mg] (keep empty) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 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 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 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) 129 12 415 356 588 253 211 365 497 166 282 275 68 158 360 571 585 401 496 111 208 295 594 135 364 570 152 132 281 481 103 13 453 287 549 462 119 189 377 181 391 126 577 349 19 54 452 213 42 321 69 528 137 206 191 234 335 75 407 37 421 165 301 536 305 237 198 118 21 131 17 430 320 565 210 347 127 534 562 56 310 51 343 368 196 279 102 427 179 568 511 466 338 510 580 353 203 215 200 34 515 576 464 187 67 586 180 207 18 437 285 79 491 573 589 296 412 329 240 484 416 112 341 591 428 454 124 366 575 99 190 173 161 472 217 350 254 485 322 62 550 156 535 268 136 130 447 223 308 105 318 521 431 104 23 283 587 597 348 455 307 556 502 90 88 72 468 248 465 221 508 419 93 259 451 520 266 176 272 583 469 61 82 144 558 171 177 384 423 330 108 294 457 153 229 212 241 299 425 371 116 298 33 280 262 29 300 98 374 552 439 527 397 293 227 435 63 501 342 250 26 57 532 582 477 554 561 100 9 10 595 387 160 499 545 514 504 228 420 503 140 542 361 332 76 59 60 513 351 243 525 101 41 52 170 232 441 168 73 317 226 463 530 39 24 584 106 28 58 489 155 386 433 38 306 479 326 78 446 8 551 224 142 91 178 406 333 44 340 247 323 257 95 486 569 64 92 494 370 408 150 529 539 128 149 169 344 235 84 182 490 154 339 436 157 470 429 518 87 264 193 592 482 256 270 546 467 219 133 83 302 7 251 331 184 30 557 65 258 220 579 239 432 255 286 517 313 309 443 319 434 417 53 372 80 148 363 66 359 86 291 409 225 25 541 249 197 522 164 290 209 174 382 375 85 388 163 117 94 50 474 107 445 336 483 523 289 6 487 405 598 355 172 459 218 559 553 538 77 599 195 394 277 537 495 400 14 35 422 89 216 390 242 460 410 411 274 449 383 566 567 414 2 500 123 555 337 141 205 20 43 492 246 276 146 261 393 533 367 475 115 461 238 574 381 314 572 292 70 202 74 547 183 450 5 199 194 357 379 188 354 230 143 480 31 396 544 147 590 413 145 36 448 121 288 519 134 244 81 231 352 55 32 245 22 398 16 334 114 373 531 444 222 548 311 113 560 269 162 378 40 71 488 358 236 426 395 493 385 476 151 267 15 404 3 578 328 403 110 159 418 524 97 440 139 327 540 11 297 4 442 325 120 346 167 512 526 312 304 122 315 233 376 473 273 265 456 175 509 581 96 109 424 201 392 27 402 506 185 362 458 563 593 138 324 507 214 389 505 204 263 192 284 543 278 345 516 399 478 271 260 369 303 471 596 Chromatogram-Name 12135gf_5 12117gf_12 12150gf_36 12145gf_41 12157gf_25 12143gf_2 12137gf_26 12145gf_50 12152gf_60 12135gf_42 12143gf_31 12143gf_24 12131gx_24 12135gf_34 12145gf_45 12157gf_8 12157gf_22 12150gf_22 12152gf_59 12131gx_67 12137gf_23 12143gf_44 12157gf_31 12135gf_11 12145gf_49 12157gf_7 12135gf_28 12135gf_8 12143gf_30 12152gf_44 12131gx_59 12117gf_13 12152gf_16 12143gf_36 12155gf_52 12152gf_25 12131gx_75 12137gf_4 12145gf_62 12135gf_57 12150gf_12 12135gf_2 12157gf_14 12145gf_34 12117gf_19 12131gx_10 12152gf_15 12137gf_28 12117gf_42 12145gf_6 12131gx_25 12155gf_31 12135gf_13 12137gf_21 12137gf_6 12137gf_49 12145gf_20 12131gx_31 12150gf_28 12117gf_37 12150gf_42 12135gf_41 12143gf_50 12155gf_39 12143gf_54 12137gf_52 12137gf_13 12131gx_74 12117gf_21 12135gf_7 12117gf_17 12150gf_51 12145gf_5 12157gf_2 12137gf_25 12145gf_32 12135gf_3 12155gf_37 12155gf_65 12131gx_12 12143gf_59 12131gx_7 12145gf_28 12145gf_53 12137gf_11 12143gf_28 12131gx_58 12150gf_48 12135gf_55 12157gf_5 12155gf_14 12152gf_29 12145gf_23 12155gf_13 12157gf_17 12145gf_38 12137gf_18 12137gf_30 12137gf_15 12117gf_34 12155gf_18 12157gf_13 12152gf_27 12137gf_2 12131gx_23 12157gf_23 12135gf_56 12137gf_22 12117gf_18 12150gf_58 12143gf_34 12131gx_35 12152gf_54 12157gf_10 12157gf_26 12143gf_45 12150gf_33 12145gf_14 12137gf_55 12152gf_47 12150gf_37 12131gx_68 12145gf_26 12157gf_28 12150gf_49 12152gf_17 12131gx_80 12145gf_51 12157gf_12 12131gx_55 12137gf_5 12135gf_49 12135gf_37 12152gf_35 12137gf_32 12145gf_35 12143gf_3 12152gf_48 12145gf_7 12131gx_18 12155gf_53 12135gf_32 12155gf_38 12143gf_17 12135gf_12 12135gf_6 12152gf_10 12137gf_38 12143gf_57 12131gx_61 12145gf_3 12155gf_24 12150gf_52 12131gx_60 12117gf_23 12143gf_32 12157gf_24 12157gf_34 12145gf_33 12152gf_18 12143gf_56 12155gf_59 12155gf_5 12131gx_46 12131gx_44 12131gx_28 12152gf_31 12137gf_63 12152gf_28 12137gf_36 12155gf_11 12150gf_40 12131gx_49 12143gf_8 12152gf_14 12155gf_23 12143gf_15 12135gf_52 12143gf_21 12157gf_20 12152gf_32 12131gx_17 12131gx_38 12135gf_20 12155gf_61 12135gf_47 12135gf_53 12150gf_5 12150gf_44 12145gf_15 12131gx_64 12143gf_43 12152gf_20 12135gf_29 12137gf_44 12137gf_27 12137gf_56 12143gf_48 12150gf_46 12145gf_56 12131gx_72 12143gf_47 12117gf_33 12143gf_29 12143gf_11 12117gf_29 12143gf_49 12131gx_54 12145gf_59 12155gf_55 12152gf_2 12155gf_30 12150gf_18 12143gf_42 12137gf_42 12150gf_56 12131gx_19 12155gf_4 12145gf_27 12137gf_65 12117gf_26 12131gx_13 12155gf_35 12157gf_19 12152gf_40 12155gf_57 12155gf_64 12131gx_56 12117gf_9 12117gf_10 12157gf_32 12150gf_8 12135gf_36 12155gf_2 12155gf_48 12155gf_17 12155gf_7 12137gf_43 12150gf_41 12155gf_6 12135gf_16 12155gf_45 12145gf_46 12145gf_17 12131gx_32 12131gx_15 12131gx_16 12155gf_16 12145gf_36 12137gf_58 12155gf_28 12131gx_57 12117gf_41 12131gx_8 12135gf_46 12137gf_47 12152gf_4 12135gf_44 12131gx_29 12145gf_2 12137gf_41 12152gf_26 12155gf_33 12117gf_39 12117gf_24 12157gf_21 12131gx_62 12117gf_28 12131gx_14 12152gf_52 12135gf_31 12150gf_7 12150gf_54 12117gf_38 12143gf_55 12152gf_42 12145gf_11 12131gx_34 12152gf_9 12117gf_8 12155gf_54 12137gf_39 12135gf_18 12131gx_47 12135gf_54 12150gf_27 12145gf_18 12117gf_44 12145gf_25 12137gf_62 12145gf_8 12143gf_6 12131gx_51 12152gf_49 12157gf_6 12131gx_20 12131gx_48 12152gf_57 12145gf_55 12150gf_29 12135gf_26 12155gf_32 12155gf_42 12135gf_4 12135gf_25 12135gf_45 12145gf_29 12137gf_50 12131gx_40 12135gf_58 12152gf_53 12135gf_30 12145gf_24 12150gf_57 12135gf_33 12152gf_33 12150gf_50 12155gf_21 12131gx_43 12143gf_13 12137gf_8 12157gf_29 12152gf_45 12143gf_5 12143gf_19 12155gf_49 12152gf_30 12137gf_34 12135gf_9 12131gx_39 12143gf_51 12117gf_7 12137gf_66 12145gf_16 12135gf_60 12117gf_30 12155gf_60 12131gx_21 12143gf_7 12137gf_35 12157gf_16 12137gf_54 12150gf_53 12143gf_4 12143gf_35 12155gf_20 12143gf_62 12143gf_58 12152gf_6 12145gf_4 12150gf_55 12150gf_38 12131gx_9 12145gf_57 12131gx_36 12135gf_24 12145gf_48 12131gx_22 12145gf_44 12131gx_42 12143gf_40 12150gf_30 12137gf_40 12117gf_25 12155gf_44 12137gf_64 12137gf_12 12155gf_25 12135gf_40 12143gf_39 12137gf_24 12135gf_50 12150gf_3 12145gf_60 12131gx_41 12150gf_9 12135gf_39 12131gx_73 12131gx_50 12131gx_6 12152gf_37 12131gx_63 12152gf_8 12145gf_21 12152gf_46 12155gf_26 12143gf_38 12117gf_6 12152gf_50 12150gf_26 12157gf_35 12145gf_40 12135gf_48 12152gf_22 12137gf_33 12155gf_62 12155gf_56 12155gf_41 12131gx_33 12157gf_36 12137gf_10 12150gf_15 12143gf_26 12155gf_40 12152gf_58 12150gf_21 12117gf_14 12117gf_35 12150gf_43 12131gx_45 12137gf_31 12150gf_11 12137gf_57 12152gf_23 12150gf_31 12150gf_32 12143gf_23 12152gf_12 12150gf_4 12157gf_3 12157gf_4 12150gf_35 12117gf_2 12155gf_3 12131gx_79 12155gf_58 12145gf_22 12135gf_17 12137gf_20 12117gf_20 12117gf_43 12152gf_55 12137gf_61 12143gf_25 12135gf_22 12143gf_10 12150gf_14 12155gf_36 12145gf_52 12152gf_38 12131gx_71 12152gf_24 12137gf_53 12157gf_11 12150gf_2 12143gf_63 12157gf_9 12143gf_41 12131gx_26 12137gf_17 12131gx_30 12155gf_50 12135gf_59 12152gf_13 12117gf_5 12137gf_14 12137gf_9 12145gf_42 12145gf_64 12137gf_3 12145gf_39 12137gf_45 12135gf_19 12152gf_43 12117gf_31 12150gf_17 12155gf_47 12135gf_23 12157gf_27 12150gf_34 12135gf_21 12117gf_36 12152gf_11 12131gx_77 12143gf_37 12155gf_22 12135gf_10 12137gf_59 12131gx_37 12137gf_46 12145gf_37 12131gx_11 12117gf_32 12137gf_60 12117gf_22 12150gf_19 12117gf_16 12145gf_19 12131gx_70 12145gf_58 12155gf_34 12152gf_7 12137gf_37 12155gf_51 12143gf_60 12131gx_69 12155gf_63 12143gf_18 12135gf_38 12145gf_63 12117gf_40 12131gx_27 12152gf_51 12145gf_43 12137gf_51 12150gf_47 12150gf_16 12152gf_56 12150gf_6 12152gf_39 12135gf_27 12143gf_16 12117gf_15 12150gf_25 12117gf_3 12157gf_15 12145gf_13 12150gf_24 12131gx_66 12135gf_35 12150gf_39 12155gf_27 12131gx_53 12152gf_3 12135gf_15 12145gf_12 12155gf_43 12117gf_11 12143gf_46 12117gf_4 12152gf_5 12145gf_10 12131gx_76 12145gf_31 12135gf_43 12155gf_15 12155gf_29 12143gf_61 12143gf_53 12131gx_78 12143gf_64 12137gf_48 12145gf_61 12152gf_36 12143gf_22 12143gf_14 12152gf_19 12135gf_51 12155gf_12 12157gf_18 12131gx_52 12131gx_65 12150gf_45 12137gf_16 12150gf_13 12117gf_27 12150gf_23 12155gf_9 12135gf_61 12145gf_47 12152gf_21 12155gf_66 12157gf_30 12135gf_14 12145gf_9 12155gf_10 12137gf_29 12150gf_10 12155gf_8 12137gf_19 12143gf_12 12137gf_7 12143gf_33 12155gf_46 12143gf_27 12145gf_30 12155gf_19 12150gf_20 12152gf_41 12143gf_20 12143gf_9 12145gf_54 12143gf_52 12152gf_34 12157gf_33 Comment meassurement kalibr. vom 03.05.2012, deri 06.05.2012 NA NA NA NA 5mg DMAP/ 40 mg MeOX/ BSTFA/40/80 ul NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA kalibr. vom 03.05.2012 NA NA NA NA 5mg DMAP/ 40 mg MeOX/ BSTFA/40/80 ul NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 5mg DMAP/ 40 mg MeOX/ BSTFA/40/80 ul NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 5mg DMAP/ 40 mg MeOX/ BSTFA/40/80 ul NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA letztes alkan ????? NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA kalibr. NA 5mg DMAP/ 40 mg MeOX/ BSTFA/40/80 ul NA NA NA NA NA NA kalibr. vom 03.05.2012, deri 31.05.2012 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 5mg DMAP/ 40 mg MeOX/ BSTFA/40/80 ul wdh run 1 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 5mg DMAP/ 40 mg MeOX/ BSTFA/40/80 ul NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA kalibr. vom 03.05.2012, deri 16.05.2012 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA kalibr. vom 03.05.2012, deri 06.06.2012 NA 5mg DMAP/ 40 mg MeOX/ BSTFA/40/80 ul NA NA NA NA NA NA NA NA kalibr. vom 03.05.2012, deri 31.05.2012 NA NA NA NA NA NA NA NA NA NA NA NA 5mg DMAP/ 40 mg MeOX/ BSTFA/40/80 ul NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 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 hintere alkane okay NA NA NA NA NA NA NA letztes alkan ??? NA NA NA NA NA NA NA NA NA NA NA NA NA NA !!!!! NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA ansteigend !!! NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA tune DET 1700 okay NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA letztes alkan ??? NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA letztes alkan kaum noch sichtbar NA letztes alkan sehr klein NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA leztes alkan leicht abnehmend NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA letztes alkan ??? NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA letztes alkan ??? NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA letztes alkan ??? NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA letztes alkan ??? NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA letztes alkan ??? NA NA letztes alkan ??? NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA CONDITIONS (labeling of vial) a 200 40 131 198 299 qc a 76 341 a 200 302 694 685 551 692 25 a 12 690 207 a 100 16 580 511 713 106 350 a 25 263 a 25 643 212 301 45 362 629 541 244 a 6 bl 1.7 a 50 33 167 qc a 351 623 75 qc a 368 246 190 338 20 186 363 321 556 614 175 563 617 165 153 711 615 190 24 548 332 21 85 a 50 65 287 bl 2.0 qc a 264 314 mm 198 365 mm 342 qc a 628 130 336 176 632 173 549 a 100 bl 2.0 69 695 bl 1.7 689 7 56 644 568 150 327 160 356 qc a 542 701 22 651 70 213 295 357 360 bl 2.0 181 718 340 649 108 94 358 86 294 227 660 45 a 200 48 72 281 bl 2.0 723 297 661 698 510 mm 369 330 725 552 655 192 572 346 a 100 619 710 118 202 mm 290 292 318 95 697 280 201 215 46 109 334 a 100 688 653 366 169 a 25 231 630 bl 0.7 52 162 a 12 115 289 331 613 156 180 172 714 575 567 124 375 506 bl 2.0 232 582 376 622 135 77 512 164 119 13 272 329 543 6 145 657 bl 0.7 125 98 700 a 6 36 qc a 196 638 216 217 312 17 a 200 637 a 100 110 mm 188 161 225 576 345 298 25 30 300 324 282 qc a 1 151 a 25 621 243 a 50 39 647 30 266 38 mm bl 1.0 245 719 343 373 228 185 qc a 620 5 bl 0.7 203 364 qc a 204 152 187 175 100 233 219 120 mm 133 178 154 226 170 31 311 54 125 10 20 19 303 141 62 544 11 274 200 285 a 12 570 a 50 234 113 a 50 102 78 a 25 339 502 579 195 59 bl 1.3 652 218 707 505 58 107 134 163 696 208 645 184 230 170 352 139 40 633 626 a 100 55 18 71 296 a 12 73 504 15 a 200 684 347 130 356 222 a 25 635 577 32 639 a 200 636 70 42 349 625 bl 1.3 307 328 qc a 81 355 320 117 372 503 159 315 26 316 105 61 a 50 182 310 704 304 686 4 mm a 12 145 648 631 550 179 qc a 288 224 9 658 374 210 709 10 501 8 220 12 716 354 283 37 104 221 65 513 140 641 275 191 a 50 313 50 155 525 578 693 273 348 83 29 367 581 28 bl 0.3 mm a 200 47 qc A mm a 100 565 642 64 157 80 195 a 6 a 6 265 57 bl 1.0 659 193 43 291 371 51 23 bl 0.3 qc a 49 a 6 205 35 75 554 103 120 112 5 199 63 97 a 200 mm 183 717 333 209 135 293 bl 2.0 158 200 44 574 160 27 a 25 706 171 a 6 560 566 722 720 mm 140 50 90 627 60 166 612 53 194 508 705 507 558 101 564 79 634 a 100 180 105 361 616 545 168 286 a 12 150 640 687 569 55 509 mm 654 323 624 724 699 82 211 691 mm 562 156 553 35 721 0+2 bl 1.0 80 a 12 305 317 353 185 559 547 a 50 138 14 a 25 229 650 337 132 15 bl 1.3 279 646 715 68 573 174 115 214 a 6 344 110 359 123 702 555 571 bl 0.3 656 67 a 12 147 128 561 284 223 165 708 270 306 308 148 a 6 137 546 197 319 Cultivation (greenhouse, fiel, phytothron.....) NA NA shortday shortday longday NA longday longday NA longday shortday shortday shortday shortday longday NA shortday shortday NA longday shortday longday shortday shortday longday NA longday NA longday shortday longday NA longday longday shortday shortday NA NA NA longday shortday NA longday longday NA NA longday shortday NA longday longday shortday longday longday shortday longday shortday shortday longday NA shortday shortday longday shortday longday shortday longday longday NA NA NA longday NA NA longday longday NA shortday longday NA longday NA longday shortday longday shortday longday shortday shortday NA NA longday shortday NA shortday longday longday longday shortday NA longday shortday longday NA shortday shortday longday longday NA shortday longday longday longday NA shortday shortday longday longday shortday shortday longday shortday longday longday longday longday NA longday longday longday NA shortday longday longday shortday longday NA longday longday shortday shortday longday shortday shortday longday NA longday shortday shortday shortday NA longday longday longday NA shortday longday shortday shortday longday shortday longday NA shortday longday longday shortday NA longday longday NA longday shortday NA shortday longday longday longday shortday shortday shortday shortday shortday shortday shortday longday longday NA longday shortday longday longday shortday longday longday shortday shortday longday longday longday shortday longday NA longday NA NA shortday shortday NA longday NA shortday longday shortday shortday longday longday NA longday NA NA NA shortday shortday longday shortday longday longday NA NA longday longday longday NA longday shortday NA longday shortday NA longday longday longday longday longday NA NA shortday shortday longday longday longday NA NA longday longday NA shortday longday NA shortday shortday shortday NA NA longday shortday NA NA shortday shortday shortday longday NA longday longday longday shortday longday NA longday longday shortday longday shortday longday longday NA longday NA shortday NA longday shortday NA shortday longday NA longday longday shortday shortday longday NA longday shortday shortday longday longday shortday shortday shortday shortday shortday longday shortday longday shortday longday shortday longday longday longday NA longday longday longday longday NA longday longday NA NA shortday longday NA longday longday NA longday shortday longday longday NA longday longday longday longday longday NA longday longday NA longday longday longday shortday longday longday shortday longday longday longday NA longday NA shortday longday shortday longday shortday longday NA NA shortday longday longday shortday shortday NA longday longday longday longday longday shortday shortday NA longday longday shortday longday shortday longday longday longday shortday longday longday longday shortday longday longday shortday NA longday NA NA longday shortday shortday longday longday longday longday longday shortday longday NA NA NA longday NA NA NA shortday longday longday shortday NA NA NA NA longday longday NA longday shortday longday longday longday longday longday NA NA longday NA shortday longday longday shortday shortday shortday shortday NA shortday longday shortday NA NA shortday shortday longday shortday NA longday NA shortday shortday longday shortday NA longday NA shortday shortday NA shortday shortday shortday shortday NA NA longday NA longday NA shortday longday longday shortday longday shortday longday shortday shortday shortday longday longday NA NA shortday longday longday shortday shortday longday NA shortday longday shortday shortday NA longday NA longday longday longday shortday shortday longday shortday shortday NA shortday shortday shortday NA shortday NA NA longday NA longday longday longday shortday shortday shortday NA shortday longday NA longday longday longday shortday longday NA longday longday shortday longday shortday shortday NA shortday NA longday shortday longday shortday shortday shortday shortday NA longday longday NA shortday shortday shortday longday longday shortday shortday longday longday longday shortday NA shortday shortday shortday longday Department_GMO_ID NA NA harvest 22.02.2013 harvest 22.02.2013 harvest 20.02.2012 NA harvest 20.02.2012 harvest 27.02.2013 NA harvest 20.02.2012 harvest 04.04.2013 harvest 04.04.2013 harvest 04.04.2013 harvest 04.04.2013 harvest 20.02.2012 NA harvest 04.04.2013 harvest 22.02.2013 NA harvest 20.02.2012 harvest 04.04.2013 harvest 27.02.2013 harvest 04.04.2013 harvest 22.02.2013 harvest 27.02.2013 NA harvest 20.02.2012 NA harvest 27.02.2013 harvest 22.02.2013 harvest 20.02.2012 NA harvest 27.02.2013 harvest 27.02.2013 harvest 04.04.2013 harvest 22.02.2013 NA NA NA harvest 20.02.2012 harvest 22.02.2013 NA harvest 27.02.2013 harvest 27.02.2013 NA NA harvest 27.02.2013 harvest 22.02.2013 NA harvest 27.02.2013 harvest 20.02.2012 harvest 22.02.2013 harvest 27.02.2013 harvest 27.02.2013 harvest 04.04.2013 harvest 27.02.2013 harvest 22.02.2013 harvest 04.04.2013 harvest 27.02.2013 NA harvest 22.02.2013 harvest 04.04.2013 harvest 27.02.2013 harvest 22.02.2013 harvest 20.02.2012 harvest 04.04.2013 harvest 27.02.2013 harvest 20.02.2012 NA NA NA harvest 20.02.2012 NA NA harvest 20.02.2012 harvest 20.02.2012 NA harvest 22.02.2013 harvest 27.02.2013 NA harvest 27.02.2013 NA harvest 27.02.2013 harvest 22.02.2013 harvest 27.02.2013 harvest 22.02.2013 harvest 27.02.2013 harvest 22.02.2013 harvest 04.04.2013 NA NA harvest 20.02.2012 harvest 04.04.2013 NA harvest 04.04.2013 harvest 20.02.2012 harvest 20.02.2012 harvest 27.02.2013 harvest 04.04.2013 NA harvest 27.02.2013 harvest 22.02.2013 harvest 27.02.2013 NA harvest 04.04.2013 harvest 04.04.2013 harvest 20.02.2012 harvest 27.02.2013 NA harvest 22.02.2013 harvest 20.02.2012 harvest 27.02.2013 harvest 27.02.2013 NA harvest 22.02.2013 harvest 04.04.2013 harvest 27.02.2013 harvest 27.02.2013 harvest 22.02.2013 harvest 22.02.2013 harvest 27.02.2013 harvest 22.02.2013 harvest 20.02.2012 harvest 27.02.2013 harvest 27.02.2013 harvest 20.02.2012 NA harvest 20.02.2012 harvest 20.02.2012 harvest 20.02.2012 NA harvest 04.04.2013 harvest 20.02.2012 harvest 27.02.2013 harvest 04.04.2013 harvest 27.02.2013 NA harvest 27.02.2013 harvest 27.02.2013 harvest 04.04.2013 harvest 04.04.2013 harvest 27.02.2013 harvest 22.02.2013 harvest 04.04.2013 harvest 27.02.2013 NA harvest 27.02.2013 harvest 04.04.2013 harvest 22.02.2013 harvest 22.02.2013 NA harvest 20.02.2012 harvest 20.02.2012 harvest 20.02.2012 NA harvest 04.04.2013 harvest 20.02.2012 harvest 22.02.2013 harvest 22.02.2013 harvest 20.02.2012 harvest 22.02.2013 harvest 27.02.2013 NA harvest 04.04.2013 harvest 27.02.2013 harvest 27.02.2013 harvest 22.02.2013 NA harvest 27.02.2013 harvest 27.02.2013 NA harvest 20.02.2012 harvest 22.02.2013 NA harvest 22.02.2013 harvest 20.02.2012 harvest 27.02.2013 harvest 27.02.2013 harvest 22.02.2013 harvest 22.02.2013 harvest 22.02.2013 harvest 04.04.2013 harvest 04.04.2013 harvest 04.04.2013 harvest 22.02.2013 harvest 27.02.2013 harvest 27.02.2013 NA harvest 27.02.2013 harvest 04.04.2013 harvest 27.02.2013 harvest 27.02.2013 harvest 22.02.2013 harvest 20.02.2012 harvest 27.02.2013 harvest 22.02.2013 harvest 22.02.2013 harvest 20.02.2012 harvest 20.02.2012 harvest 27.02.2013 harvest 04.04.2013 harvest 20.02.2012 NA harvest 27.02.2013 NA NA harvest 22.02.2013 harvest 04.04.2013 NA harvest 20.02.2012 NA harvest 22.02.2013 harvest 27.02.2013 harvest 22.02.2013 harvest 22.02.2013 harvest 20.02.2012 harvest 20.02.2012 NA harvest 27.02.2013 NA NA NA harvest 22.02.2013 harvest 22.02.2013 harvest 27.02.2013 harvest 04.04.2013 harvest 27.02.2013 harvest 20.02.2012 NA NA harvest 20.02.2012 harvest 27.02.2013 harvest 20.02.2012 NA harvest 20.02.2012 harvest 22.02.2013 NA harvest 27.02.2013 harvest 22.02.2013 NA harvest 20.02.2012 harvest 27.02.2013 harvest 20.02.2012 harvest 20.02.2012 harvest 20.02.2012 NA NA harvest 22.02.2013 harvest 04.04.2013 harvest 27.02.2013 harvest 27.02.2013 harvest 27.02.2013 NA NA harvest 27.02.2013 harvest 20.02.2012 NA harvest 22.02.2013 harvest 27.02.2013 NA harvest 22.02.2013 harvest 22.02.2013 harvest 22.02.2013 NA NA harvest 27.02.2013 harvest 22.02.2013 NA NA harvest 22.02.2013 harvest 22.02.2013 harvest 22.02.2013 harvest 27.02.2013 NA harvest 20.02.2012 harvest 20.02.2012 harvest 20.02.2012 harvest 22.02.2013 harvest 20.02.2012 NA harvest 20.02.2012 harvest 20.02.2012 harvest 22.02.2013 harvest 20.02.2012 harvest 04.04.2013 harvest 20.02.2012 harvest 20.02.2012 NA harvest 20.02.2012 NA harvest 04.04.2013 NA harvest 27.02.2013 harvest 22.02.2013 NA harvest 22.02.2013 harvest 20.02.2012 NA harvest 27.02.2013 harvest 27.02.2013 harvest 04.04.2013 harvest 22.02.2013 harvest 20.02.2012 NA harvest 27.02.2013 harvest 22.02.2013 harvest 04.04.2013 harvest 27.02.2013 harvest 20.02.2012 harvest 22.02.2013 harvest 22.02.2013 harvest 22.02.2013 harvest 04.04.2013 harvest 22.02.2013 harvest 27.02.2013 harvest 22.02.2013 harvest 27.02.2013 harvest 22.02.2013 harvest 27.02.2013 harvest 22.02.2013 harvest 20.02.2012 harvest 27.02.2013 harvest 27.02.2013 NA harvest 20.02.2012 harvest 20.02.2012 harvest 20.02.2012 harvest 20.02.2012 NA harvest 20.02.2012 harvest 27.02.2013 NA NA harvest 04.04.2013 harvest 27.02.2013 NA harvest 27.02.2013 harvest 27.02.2013 NA harvest 27.02.2013 harvest 04.04.2013 harvest 20.02.2012 harvest 27.02.2013 NA harvest 27.02.2013 harvest 20.02.2012 harvest 20.02.2012 harvest 27.02.2013 harvest 27.02.2013 NA harvest 20.02.2012 harvest 27.02.2013 NA harvest 20.02.2012 harvest 27.02.2013 harvest 27.02.2013 harvest 22.02.2013 harvest 27.02.2013 harvest 27.02.2013 harvest 22.02.2013 harvest 20.02.2012 harvest 20.02.2012 harvest 20.02.2012 NA harvest 20.02.2012 NA harvest 22.02.2013 harvest 20.02.2012 harvest 04.04.2013 harvest 20.02.2012 harvest 04.04.2013 harvest 20.02.2012 NA NA harvest 22.02.2013 harvest 27.02.2013 harvest 27.02.2013 harvest 04.04.2013 harvest 22.02.2013 NA harvest 20.02.2012 harvest 27.02.2013 harvest 20.02.2012 harvest 27.02.2013 harvest 27.02.2013 harvest 22.02.2013 harvest 04.04.2013 NA harvest 27.02.2013 harvest 20.02.2012 harvest 22.02.2013 harvest 20.02.2012 harvest 04.04.2013 harvest 27.02.2013 harvest 20.02.2012 harvest 20.02.2012 harvest 22.02.2013 harvest 27.02.2013 harvest 20.02.2012 harvest 27.02.2013 harvest 22.02.2013 harvest 27.02.2013 harvest 20.02.2012 harvest 22.02.2013 NA harvest 20.02.2012 NA NA harvest 27.02.2013 harvest 04.04.2013 harvest 04.04.2013 harvest 20.02.2012 harvest 27.02.2013 harvest 20.02.2012 harvest 20.02.2012 harvest 27.02.2013 harvest 04.04.2013 harvest 20.02.2012 NA NA NA harvest 20.02.2012 NA NA NA harvest 04.04.2013 harvest 27.02.2013 harvest 20.02.2012 harvest 22.02.2013 NA NA NA NA harvest 20.02.2012 harvest 20.02.2012 NA harvest 27.02.2013 harvest 22.02.2013 harvest 20.02.2012 harvest 20.02.2012 harvest 27.02.2013 harvest 20.02.2012 harvest 20.02.2012 NA NA harvest 20.02.2012 NA harvest 22.02.2013 harvest 20.02.2012 harvest 20.02.2012 harvest 04.04.2013 harvest 22.02.2013 harvest 22.02.2013 harvest 22.02.2013 NA harvest 22.02.2013 harvest 20.02.2012 harvest 22.02.2013 NA NA harvest 22.02.2013 harvest 04.04.2013 harvest 27.02.2013 harvest 22.02.2013 NA harvest 20.02.2012 NA harvest 22.02.2013 harvest 22.02.2013 harvest 20.02.2012 harvest 04.04.2013 NA harvest 20.02.2012 NA harvest 04.04.2013 harvest 22.02.2013 NA harvest 04.04.2013 harvest 04.04.2013 harvest 04.04.2013 harvest 04.04.2013 NA NA harvest 20.02.2012 NA harvest 27.02.2013 NA harvest 22.02.2013 harvest 27.02.2013 harvest 20.02.2012 harvest 22.02.2013 harvest 27.02.2013 harvest 04.04.2013 harvest 27.02.2013 harvest 04.04.2013 harvest 22.02.2013 harvest 04.04.2013 harvest 20.02.2012 harvest 27.02.2013 NA NA harvest 22.02.2013 harvest 27.02.2013 harvest 27.02.2013 harvest 04.04.2013 harvest 22.02.2013 harvest 20.02.2012 NA harvest 22.02.2013 harvest 27.02.2013 harvest 04.04.2013 harvest 04.04.2013 NA harvest 27.02.2013 NA harvest 27.02.2013 harvest 27.02.2013 harvest 27.02.2013 harvest 04.04.2013 harvest 04.04.2013 harvest 20.02.2012 harvest 22.02.2013 harvest 04.04.2013 NA harvest 04.04.2013 harvest 22.02.2013 harvest 04.04.2013 NA harvest 04.04.2013 NA NA harvest 20.02.2012 NA harvest 20.02.2012 harvest 20.02.2012 harvest 27.02.2013 harvest 22.02.2013 harvest 04.04.2013 harvest 04.04.2013 NA harvest 22.02.2013 harvest 20.02.2012 NA harvest 27.02.2013 harvest 27.02.2013 harvest 27.02.2013 harvest 22.02.2013 harvest 20.02.2012 NA harvest 20.02.2012 harvest 27.02.2013 harvest 04.04.2013 harvest 20.02.2012 harvest 04.04.2013 harvest 22.02.2013 NA harvest 22.02.2013 NA harvest 27.02.2013 harvest 22.02.2013 harvest 27.02.2013 harvest 22.02.2013 harvest 04.04.2013 harvest 04.04.2013 harvest 04.04.2013 NA harvest 27.02.2013 harvest 20.02.2012 NA harvest 22.02.2013 harvest 22.02.2013 harvest 04.04.2013 harvest 20.02.2012 harvest 27.02.2013 harvest 22.02.2013 harvest 04.04.2013 harvest 20.02.2012 harvest 20.02.2012 harvest 20.02.2012 harvest 22.02.2013 NA harvest 22.02.2013 harvest 04.04.2013 harvest 22.02.2013 harvest 20.02.2012 Experiment 12135 12117 1215 1214 1215 1214 1213 1214 1215 12135 1214 1214 12131 12135 1214 1215 1215 1215 1215 12131 1213 1214 1215 12135 1214 1215 12135 12135 1214 1215 12131 12117 1215 1214 1215 1215 12131 1213 1214 12135 1215 12135 1215 1214 12117 12131 1215 1213 12117 1214 12131 1215 12135 1213 1213 1213 1214 12131 1215 12117 1215 12135 1214 1215 1214 1213 1213 12131 12117 12135 12117 1215 1214 1215 1213 1214 12135 1215 1215 12131 1214 12131 1214 1214 1213 1214 12131 1215 12135 1215 1215 1215 1214 1215 1215 1214 1213 1213 1213 12117 1215 1215 1215 1213 12131 1215 12135 1213 12117 1215 1214 12131 1215 1215 1215 1214 1215 1214 1213 1215 1215 12131 1214 1215 1215 1215 12131 1214 1215 12131 1213 12135 12135 1215 1213 1214 1214 1215 1214 12131 1215 12135 1215 1214 12135 12135 1215 1213 1214 12131 1214 1215 1215 12131 12117 1214 1215 1215 1214 1215 1214 1215 1215 12131 12131 12131 1215 1213 1215 1213 1215 1215 12131 1214 1215 1215 1214 12135 1214 1215 1215 12131 12131 12135 1215 12135 12135 1215 1215 1214 12131 1214 1215 12135 1213 1213 1213 1214 1215 1214 12131 1214 12117 1214 1214 12117 1214 12131 1214 1215 1215 1215 1215 1214 1213 1215 12131 1215 1214 1213 12117 12131 1215 1215 1215 1215 1215 12131 12117 12117 1215 1215 12135 1215 1215 1215 1215 1213 1215 1215 12135 1215 1214 1214 12131 12131 12131 1215 1214 1213 1215 12131 12117 12131 12135 1213 1215 12135 12131 1214 1213 1215 1215 12117 12117 1215 12131 12117 12131 1215 12135 1215 1215 12117 1214 1215 1214 12131 1215 12117 1215 1213 12135 12131 12135 1215 1214 12117 1214 1213 1214 1214 12131 1215 1215 12131 12131 1215 1214 1215 12135 1215 1215 12135 12135 12135 1214 1213 12131 12135 1215 12135 1214 1215 12135 1215 1215 1215 12131 1214 1213 1215 1215 1214 1214 1215 1215 1213 12135 12131 1214 12117 1213 1214 12135 12117 1215 12131 1214 1213 1215 1213 1215 1214 1214 1215 1214 1214 1215 1214 1215 1215 12131 1214 12131 12135 1214 12131 1214 12131 1214 1215 1213 12117 1215 1213 1213 1215 12135 1214 1213 12135 1215 1214 12131 1215 12135 12131 12131 12131 1215 12131 1215 1214 1215 1215 1214 12117 1215 1215 1215 1214 12135 1215 1213 1215 1215 1215 12131 1215 1213 1215 1214 1215 1215 1215 12117 12117 1215 12131 1213 1215 1213 1215 1215 1215 1214 1215 1215 1215 1215 1215 12117 1215 12131 1215 1214 12135 1213 12117 12117 1215 1213 1214 12135 1214 1215 1215 1214 1215 12131 1215 1213 1215 1215 1214 1215 1214 12131 1213 12131 1215 12135 1215 12117 1213 1213 1214 1214 1213 1214 1213 12135 1215 12117 1215 1215 12135 1215 1215 12135 12117 1215 12131 1214 1215 12135 1213 12131 1213 1214 12131 12117 1213 12117 1215 12117 1214 12131 1214 1215 1215 1213 1215 1214 12131 1215 1214 12135 1214 12117 12131 1215 1214 1213 1215 1215 1215 1215 1215 12135 1214 12117 1215 12117 1215 1214 1215 12131 12135 1215 1215 12131 1215 12135 1214 1215 12117 1214 12117 1215 1214 12131 1214 12135 1215 1215 1214 1214 12131 1214 1213 1214 1215 1214 1214 1215 12135 1215 1215 12131 12131 1215 1213 1215 12117 1215 1215 12135 1214 1215 1215 1215 12135 1214 1215 1213 1215 1215 1213 1214 1213 1214 1215 1214 1214 1215 1215 1215 1214 1214 1214 1214 1215 1215 Experimentator (your name) Ines Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Ines Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Ines Fehrle Ines Fehrle Alpers/Fehrle Ines Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Ines Fehrle Ines Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Ines Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Ines Fehrle Ines Fehrle Alpers/Fehrle Ines Fehrle Ines Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Ines Fehrle Ines Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Ines Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Ines Fehrle Ines Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Ines Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle Alpers/Fehrle 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 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 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var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 var5_flow_250 GMO_ID NA NA pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA NA NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants NA NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA NA NA pool of 5 plants NA NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants NA pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants NA NA pool of 5 plants pool of 5 plants NA pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants NA NA NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA NA pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants NA NA pool of 5 plants pool of 5 plants NA NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants NA pool of 5 plants NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants NA NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants NA NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA NA NA pool of 5 plants NA NA NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA NA NA NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA NA pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants NA NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA NA pool of 5 plants NA pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants NA NA pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants NA pool of 5 plants pool of 5 plants pool of 5 plants pool of 5 plants 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 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 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 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 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 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 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 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 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 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 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 leaf NA NA 8 8 rest NA 7 7 NA 3 13 4 13 7 7 NA 1 7 NA 7 10 11 rest 3 13 NA 3 NA 9 2 2 NA 3 9 1 9 NA NA NA 6 7 NA 1 11 NA NA 17 7 NA 11 2 6 15 7 10 9 5 13 15 NA 3 10 11 rest 6 4 13 3 NA NA NA 8 NA NA 4 5 NA 9 1 NA 9 NA 7 7 7 6 15 3 7 NA NA 9 rest NA rest 7 6 11 10 NA rest rest 17 NA 4 rest 4 11 NA 3 6 3 rest NA 1 13 5 7 5 1 15 3 5 1 15 rest NA 7 1 2 NA 10 8 rest 7 9 NA 1 9 rest rest 5 2 4 5 NA rest 7 5 2 NA 1 3 9 NA 4 1 1 5 1 6 rest NA 13 15 3 9 NA 1 11 NA 2 2 NA 2 rest 11 7 6 rest 2 1 13 7 1 15 13 NA 3 rest 17 9 2 8 13 4 6 4 3 7 7 6 NA 9 NA NA 5 13 NA rest NA 6 13 6 7 3 8 NA 11 NA NA NA 8 1 1 rest rest 9 NA NA 1 13 3 NA 1 1 NA 7 8 NA 3 rest 3 6 2 NA NA rest rest 11 1 3 NA NA 5 5 NA 3 17 NA 4 2 7 NA NA 1 9 NA NA rest 8 4 3 NA 4 2 4 2 1 NA 1 4 8 2 10 2 5 NA 6 NA rest NA 3 rest NA 9 9 NA 13 5 7 5 9 NA 13 8 rest 11 8 4 1 3 1 8 13 4 3 rest 3 6 4 rest rest NA 5 rest 2 7 NA 2 9 NA NA 1 7 NA 1 3 NA 7 1 5 15 NA 9 1 6 11 15 NA 8 5 NA 7 17 5 4 17 7 9 6 8 7 NA 1 NA 2 1 7 5 7 4 NA NA 2 5 13 10 9 NA 9 3 rest 11 3 rest 4 NA rest 8 rest 3 7 3 4 1 1 1 8 rest 7 5 6 1 NA 4 NA NA 15 4 10 4 9 rest 2 15 13 1 NA NA NA 2 NA NA NA 1 7 7 7 NA NA NA NA 5 7 NA 13 3 3 2 15 1 5 NA NA 4 NA 5 8 4 4 rest 7 9 NA 9 6 4 NA NA 3 10 15 9 NA 4 NA 8 rest 8 10 NA rest NA 13 1 NA 4 4 7 1 NA NA 5 NA 5 NA 6 5 3 4 5 10 rest rest 8 rest 5 5 NA NA 2 1 13 13 8 7 NA 7 rest 10 13 NA 7 NA rest 11 13 13 10 8 1 4 NA 10 5 1 NA 4 NA NA 6 NA 6 8 1 5 1 1 NA 5 5 NA 1 9 9 9 6 NA rest 15 4 8 7 4 NA 4 NA 13 7 17 rest 1 7 1 NA 7 7 NA 4 5 7 5 1 5 1 rest 7 rest 5 NA 4 rest 7 rest Line_Name NA NA col 0 col 0 col 0 NA col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 NA col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 NA NA NA col 0 col 0 NA col 0 col 0 NA NA col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 NA NA NA col 0 NA NA col 0 col 0 NA col 0 col 0 NA col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 col 0 NA NA col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 NA col 0 col 0 NA col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 NA NA col 0 col 0 NA col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 NA NA NA col 0 col 0 col 0 col 0 col 0 col 0 NA NA col 0 col 0 col 0 NA col 0 col 0 NA col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 NA NA col 0 col 0 col 0 col 0 col 0 NA NA col 0 col 0 NA col 0 col 0 NA col 0 col 0 col 0 NA NA col 0 col 0 NA NA col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 NA col 0 NA col 0 col 0 NA col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 NA col 0 col 0 NA NA col 0 col 0 NA col 0 col 0 NA col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 NA NA col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 NA NA col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 NA NA NA col 0 NA NA NA col 0 col 0 col 0 col 0 NA NA NA NA col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 col 0 NA NA col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 NA NA col 0 col 0 col 0 col 0 NA col 0 NA col 0 col 0 col 0 col 0 NA col 0 NA col 0 col 0 NA col 0 col 0 col 0 col 0 NA NA col 0 NA col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 NA NA col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 NA col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 NA col 0 NA NA col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 NA col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 col 0 NA col 0 col 0 col 0 col 0 MS-Method var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1850 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 var5_alk_1950 Optic-Method NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA Organ_Name NA NA single leaf single leaf single leaf NA single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf NA single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf NA NA NA single leaf single leaf NA single leaf single leaf NA NA single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf NA NA NA single leaf NA NA single leaf single leaf NA single leaf single leaf NA single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf single leaf NA NA single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf NA single leaf single leaf NA single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf NA NA single leaf single leaf NA single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf NA NA NA single leaf single leaf single leaf single leaf single leaf single leaf NA NA single leaf single leaf single leaf NA single leaf single leaf NA single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf NA NA single leaf single leaf single leaf single leaf single leaf NA NA single leaf single leaf NA single leaf single leaf NA single leaf single leaf single leaf NA NA single leaf single leaf NA NA single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf NA single leaf NA single leaf single leaf NA single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf NA single leaf single leaf NA NA single leaf single leaf NA single leaf single leaf NA single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf NA NA single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf NA NA single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf NA NA NA single leaf NA NA NA single leaf single leaf single leaf single leaf NA NA NA NA single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf single leaf NA NA single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf NA NA single leaf single leaf single leaf single leaf NA single leaf NA single leaf single leaf single leaf single leaf NA single leaf NA single leaf single leaf NA single leaf single leaf single leaf single leaf NA NA single leaf NA single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf NA NA single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf NA single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf NA single leaf NA NA single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf NA single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf single leaf NA single leaf single leaf single leaf single leaf RAWNAME 12135gf_5 12117gf_12 12150gf_36 12145gf_41 12157gf_25 12143gf_2 12137gf_26 12145gf_50 12152gf_60 12135gf_42 12143gf_31 12143gf_24 12131gx_24 12135gf_34 12145gf_45 12157gf_8 12157gf_22 12150gf_22 12152gf_59 12131gx_67 12137gf_23 12143gf_44 12157gf_31 12135gf_11 12145gf_49 12157gf_7 12135gf_28 12135gf_8 12143gf_30 12152gf_44 12131gx_59 12117gf_13 12152gf_16 12143gf_36 12155gf_52 12152gf_25 12131gx_75 12137gf_4 12145gf_62 12135gf_57 12150gf_12 12135gf_2 12157gf_14 12145gf_34 12117gf_19 12131gx_10 12152gf_15 12137gf_28 12117gf_42 12145gf_6 12131gx_25 12155gf_31 12135gf_13 12137gf_21 12137gf_6 12137gf_49 12145gf_20 12131gx_31 12150gf_28 12117gf_37 12150gf_42 12135gf_41 12143gf_50 12155gf_39 12143gf_54 12137gf_52 12137gf_13 12131gx_74 12117gf_21 12135gf_7 12117gf_17 12150gf_51 12145gf_5 12157gf_2 12137gf_25 12145gf_32 12135gf_3 12155gf_37 12155gf_65 12131gx_12 12143gf_59 12131gx_7 12145gf_28 12145gf_53 12137gf_11 12143gf_28 12131gx_58 12150gf_48 12135gf_55 12157gf_5 12155gf_14 12152gf_29 12145gf_23 12155gf_13 12157gf_17 12145gf_38 12137gf_18 12137gf_30 12137gf_15 12117gf_34 12155gf_18 12157gf_13 12152gf_27 12137gf_2 12131gx_23 12157gf_23 12135gf_56 12137gf_22 12117gf_18 12150gf_58 12143gf_34 12131gx_35 12152gf_54 12157gf_10 12157gf_26 12143gf_45 12150gf_33 12145gf_14 12137gf_55 12152gf_47 12150gf_37 12131gx_68 12145gf_26 12157gf_28 12150gf_49 12152gf_17 12131gx_80 12145gf_51 12157gf_12 12131gx_55 12137gf_5 12135gf_49 12135gf_37 12152gf_35 12137gf_32 12145gf_35 12143gf_3 12152gf_48 12145gf_7 12131gx_18 12155gf_53 12135gf_32 12155gf_38 12143gf_17 12135gf_12 12135gf_6 12152gf_10 12137gf_38 12143gf_57 12131gx_61 12145gf_3 12155gf_24 12150gf_52 12131gx_60 12117gf_23 12143gf_32 12157gf_24 12157gf_34 12145gf_33 12152gf_18 12143gf_56 12155gf_59 12155gf_5 12131gx_46 12131gx_44 12131gx_28 12152gf_31 12137gf_63 12152gf_28 12137gf_36 12155gf_11 12150gf_40 12131gx_49 12143gf_8 12152gf_14 12155gf_23 12143gf_15 12135gf_52 12143gf_21 12157gf_20 12152gf_32 12131gx_17 12131gx_38 12135gf_20 12155gf_61 12135gf_47 12135gf_53 12150gf_5 12150gf_44 12145gf_15 12131gx_64 12143gf_43 12152gf_20 12135gf_29 12137gf_44 12137gf_27 12137gf_56 12143gf_48 12150gf_46 12145gf_56 12131gx_72 12143gf_47 12117gf_33 12143gf_29 12143gf_11 12117gf_29 12143gf_49 12131gx_54 12145gf_59 12155gf_55 12152gf_2 12155gf_30 12150gf_18 12143gf_42 12137gf_42 12150gf_56 12131gx_19 12155gf_4 12145gf_27 12137gf_65 12117gf_26 12131gx_13 12155gf_35 12157gf_19 12152gf_40 12155gf_57 12155gf_64 12131gx_56 12117gf_9 12117gf_10 12157gf_32 12150gf_8 12135gf_36 12155gf_2 12155gf_48 12155gf_17 12155gf_7 12137gf_43 12150gf_41 12155gf_6 12135gf_16 12155gf_45 12145gf_46 12145gf_17 12131gx_32 12131gx_15 12131gx_16 12155gf_16 12145gf_36 12137gf_58 12155gf_28 12131gx_57 12117gf_41 12131gx_8 12135gf_46 12137gf_47 12152gf_4 12135gf_44 12131gx_29 12145gf_2 12137gf_41 12152gf_26 12155gf_33 12117gf_39 12117gf_24 12157gf_21 12131gx_62 12117gf_28 12131gx_14 12152gf_52 12135gf_31 12150gf_7 12150gf_54 12117gf_38 12143gf_55 12152gf_42 12145gf_11 12131gx_34 12152gf_9 12117gf_8 12155gf_54 12137gf_39 12135gf_18 12131gx_47 12135gf_54 12150gf_27 12145gf_18 12117gf_44 12145gf_25 12137gf_62 12145gf_8 12143gf_6 12131gx_51 12152gf_49 12157gf_6 12131gx_20 12131gx_48 12152gf_57 12145gf_55 12150gf_29 12135gf_26 12155gf_32 12155gf_42 12135gf_4 12135gf_25 12135gf_45 12145gf_29 12137gf_50 12131gx_40 12135gf_58 12152gf_53 12135gf_30 12145gf_24 12150gf_57 12135gf_33 12152gf_33 12150gf_50 12155gf_21 12131gx_43 12143gf_13 12137gf_8 12157gf_29 12152gf_45 12143gf_5 12143gf_19 12155gf_49 12152gf_30 12137gf_34 12135gf_9 12131gx_39 12143gf_51 12117gf_7 12137gf_66 12145gf_16 12135gf_60 12117gf_30 12155gf_60 12131gx_21 12143gf_7 12137gf_35 12157gf_16 12137gf_54 12150gf_53 12143gf_4 12143gf_35 12155gf_20 12143gf_62 12143gf_58 12152gf_6 12145gf_4 12150gf_55 12150gf_38 12131gx_9 12145gf_57 12131gx_36 12135gf_24 12145gf_48 12131gx_22 12145gf_44 12131gx_42 12143gf_40 12150gf_30 12137gf_40 12117gf_25 12155gf_44 12137gf_64 12137gf_12 12155gf_25 12135gf_40 12143gf_39 12137gf_24 12135gf_50 12150gf_3 12145gf_60 12131gx_41 12150gf_9 12135gf_39 12131gx_73 12131gx_50 12131gx_6 12152gf_37 12131gx_63 12152gf_8 12145gf_21 12152gf_46 12155gf_26 12143gf_38 12117gf_6 12152gf_50 12150gf_26 12157gf_35 12145gf_40 12135gf_48 12152gf_22 12137gf_33 12155gf_62 12155gf_56 12155gf_41 12131gx_33 12157gf_36 12137gf_10 12150gf_15 12143gf_26 12155gf_40 12152gf_58 12150gf_21 12117gf_14 12117gf_35 12150gf_43 12131gx_45 12137gf_31 12150gf_11 12137gf_57 12152gf_23 12150gf_31 12150gf_32 12143gf_23 12152gf_12 12150gf_4 12157gf_3 12157gf_4 12150gf_35 12117gf_2 12155gf_3 12131gx_79 12155gf_58 12145gf_22 12135gf_17 12137gf_20 12117gf_20 12117gf_43 12152gf_55 12137gf_61 12143gf_25 12135gf_22 12143gf_10 12150gf_14 12155gf_36 12145gf_52 12152gf_38 12131gx_71 12152gf_24 12137gf_53 12157gf_11 12150gf_2 12143gf_63 12157gf_9 12143gf_41 12131gx_26 12137gf_17 12131gx_30 12155gf_50 12135gf_59 12152gf_13 12117gf_5 12137gf_14 12137gf_9 12145gf_42 12145gf_64 12137gf_3 12145gf_39 12137gf_45 12135gf_19 12152gf_43 12117gf_31 12150gf_17 12155gf_47 12135gf_23 12157gf_27 12150gf_34 12135gf_21 12117gf_36 12152gf_11 12131gx_77 12143gf_37 12155gf_22 12135gf_10 12137gf_59 12131gx_37 12137gf_46 12145gf_37 12131gx_11 12117gf_32 12137gf_60 12117gf_22 12150gf_19 12117gf_16 12145gf_19 12131gx_70 12145gf_58 12155gf_34 12152gf_7 12137gf_37 12155gf_51 12143gf_60 12131gx_69 12155gf_63 12143gf_18 12135gf_38 12145gf_63 12117gf_40 12131gx_27 12152gf_51 12145gf_43 12137gf_51 12150gf_47 12150gf_16 12152gf_56 12150gf_6 12152gf_39 12135gf_27 12143gf_16 12117gf_15 12150gf_25 12117gf_3 12157gf_15 12145gf_13 12150gf_24 12131gx_66 12135gf_35 12150gf_39 12155gf_27 12131gx_53 12152gf_3 12135gf_15 12145gf_12 12155gf_43 12117gf_11 12143gf_46 12117gf_4 12152gf_5 12145gf_10 12131gx_76 12145gf_31 12135gf_43 12155gf_15 12155gf_29 12143gf_61 12143gf_53 12131gx_78 12143gf_64 12137gf_48 12145gf_61 12152gf_36 12143gf_22 12143gf_14 12152gf_19 12135gf_51 12155gf_12 12157gf_18 12131gx_52 12131gx_65 12150gf_45 12137gf_16 12150gf_13 12117gf_27 12150gf_23 12155gf_9 12135gf_61 12145gf_47 12152gf_21 12155gf_66 12157gf_30 12135gf_14 12145gf_9 12155gf_10 12137gf_29 12150gf_10 12155gf_8 12137gf_19 12143gf_12 12137gf_7 12143gf_33 12155gf_46 12143gf_27 12145gf_30 12155gf_19 12150gf_20 12152gf_41 12143gf_20 12143gf_9 12145gf_54 12143gf_52 12152gf_34 12157gf_33 RAWNAME (keep empty) 12135gf_5 12117gf_12 12150gf_36 12145gf_41 12157gf_25 12143gf_2 12137gf_26 12145gf_50 12152gf_60 12135gf_42 12143gf_31 12143gf_24 12131gx_24 12135gf_34 12145gf_45 12157gf_8 12157gf_22 12150gf_22 12152gf_59 12131gx_67 12137gf_23 12143gf_44 12157gf_31 12135gf_11 12145gf_49 12157gf_7 12135gf_28 12135gf_8 12143gf_30 12152gf_44 12131gx_59 12117gf_13 12152gf_16 12143gf_36 12155gf_52 12152gf_25 12131gx_75 12137gf_4 12145gf_62 12135gf_57 12150gf_12 12135gf_2 12157gf_14 12145gf_34 12117gf_19 12131gx_10 12152gf_15 12137gf_28 12117gf_42 12145gf_6 12131gx_25 12155gf_31 12135gf_13 12137gf_21 12137gf_6 12137gf_49 12145gf_20 12131gx_31 12150gf_28 12117gf_37 12150gf_42 12135gf_41 12143gf_50 12155gf_39 12143gf_54 12137gf_52 12137gf_13 12131gx_74 12117gf_21 12135gf_7 12117gf_17 12150gf_51 12145gf_5 12157gf_2 12137gf_25 12145gf_32 12135gf_3 12155gf_37 12155gf_65 12131gx_12 12143gf_59 12131gx_7 12145gf_28 12145gf_53 12137gf_11 12143gf_28 12131gx_58 12150gf_48 12135gf_55 12157gf_5 12155gf_14 12152gf_29 12145gf_23 12155gf_13 12157gf_17 12145gf_38 12137gf_18 12137gf_30 12137gf_15 12117gf_34 12155gf_18 12157gf_13 12152gf_27 12137gf_2 12131gx_23 12157gf_23 12135gf_56 12137gf_22 12117gf_18 12150gf_58 12143gf_34 12131gx_35 12152gf_54 12157gf_10 12157gf_26 12143gf_45 12150gf_33 12145gf_14 12137gf_55 12152gf_47 12150gf_37 12131gx_68 12145gf_26 12157gf_28 12150gf_49 12152gf_17 12131gx_80 12145gf_51 12157gf_12 12131gx_55 12137gf_5 12135gf_49 12135gf_37 12152gf_35 12137gf_32 12145gf_35 12143gf_3 12152gf_48 12145gf_7 12131gx_18 12155gf_53 12135gf_32 12155gf_38 12143gf_17 12135gf_12 12135gf_6 12152gf_10 12137gf_38 12143gf_57 12131gx_61 12145gf_3 12155gf_24 12150gf_52 12131gx_60 12117gf_23 12143gf_32 12157gf_24 12157gf_34 12145gf_33 12152gf_18 12143gf_56 12155gf_59 12155gf_5 12131gx_46 12131gx_44 12131gx_28 12152gf_31 12137gf_63 12152gf_28 12137gf_36 12155gf_11 12150gf_40 12131gx_49 12143gf_8 12152gf_14 12155gf_23 12143gf_15 12135gf_52 12143gf_21 12157gf_20 12152gf_32 12131gx_17 12131gx_38 12135gf_20 12155gf_61 12135gf_47 12135gf_53 12150gf_5 12150gf_44 12145gf_15 12131gx_64 12143gf_43 12152gf_20 12135gf_29 12137gf_44 12137gf_27 12137gf_56 12143gf_48 12150gf_46 12145gf_56 12131gx_72 12143gf_47 12117gf_33 12143gf_29 12143gf_11 12117gf_29 12143gf_49 12131gx_54 12145gf_59 12155gf_55 12152gf_2 12155gf_30 12150gf_18 12143gf_42 12137gf_42 12150gf_56 12131gx_19 12155gf_4 12145gf_27 12137gf_65 12117gf_26 12131gx_13 12155gf_35 12157gf_19 12152gf_40 12155gf_57 12155gf_64 12131gx_56 12117gf_9 12117gf_10 12157gf_32 12150gf_8 12135gf_36 12155gf_2 12155gf_48 12155gf_17 12155gf_7 12137gf_43 12150gf_41 12155gf_6 12135gf_16 12155gf_45 12145gf_46 12145gf_17 12131gx_32 12131gx_15 12131gx_16 12155gf_16 12145gf_36 12137gf_58 12155gf_28 12131gx_57 12117gf_41 12131gx_8 12135gf_46 12137gf_47 12152gf_4 12135gf_44 12131gx_29 12145gf_2 12137gf_41 12152gf_26 12155gf_33 12117gf_39 12117gf_24 12157gf_21 12131gx_62 12117gf_28 12131gx_14 12152gf_52 12135gf_31 12150gf_7 12150gf_54 12117gf_38 12143gf_55 12152gf_42 12145gf_11 12131gx_34 12152gf_9 12117gf_8 12155gf_54 12137gf_39 12135gf_18 12131gx_47 12135gf_54 12150gf_27 12145gf_18 12117gf_44 12145gf_25 12137gf_62 12145gf_8 12143gf_6 12131gx_51 12152gf_49 12157gf_6 12131gx_20 12131gx_48 12152gf_57 12145gf_55 12150gf_29 12135gf_26 12155gf_32 12155gf_42 12135gf_4 12135gf_25 12135gf_45 12145gf_29 12137gf_50 12131gx_40 12135gf_58 12152gf_53 12135gf_30 12145gf_24 12150gf_57 12135gf_33 12152gf_33 12150gf_50 12155gf_21 12131gx_43 12143gf_13 12137gf_8 12157gf_29 12152gf_45 12143gf_5 12143gf_19 12155gf_49 12152gf_30 12137gf_34 12135gf_9 12131gx_39 12143gf_51 12117gf_7 12137gf_66 12145gf_16 12135gf_60 12117gf_30 12155gf_60 12131gx_21 12143gf_7 12137gf_35 12157gf_16 12137gf_54 12150gf_53 12143gf_4 12143gf_35 12155gf_20 12143gf_62 12143gf_58 12152gf_6 12145gf_4 12150gf_55 12150gf_38 12131gx_9 12145gf_57 12131gx_36 12135gf_24 12145gf_48 12131gx_22 12145gf_44 12131gx_42 12143gf_40 12150gf_30 12137gf_40 12117gf_25 12155gf_44 12137gf_64 12137gf_12 12155gf_25 12135gf_40 12143gf_39 12137gf_24 12135gf_50 12150gf_3 12145gf_60 12131gx_41 12150gf_9 12135gf_39 12131gx_73 12131gx_50 12131gx_6 12152gf_37 12131gx_63 12152gf_8 12145gf_21 12152gf_46 12155gf_26 12143gf_38 12117gf_6 12152gf_50 12150gf_26 12157gf_35 12145gf_40 12135gf_48 12152gf_22 12137gf_33 12155gf_62 12155gf_56 12155gf_41 12131gx_33 12157gf_36 12137gf_10 12150gf_15 12143gf_26 12155gf_40 12152gf_58 12150gf_21 12117gf_14 12117gf_35 12150gf_43 12131gx_45 12137gf_31 12150gf_11 12137gf_57 12152gf_23 12150gf_31 12150gf_32 12143gf_23 12152gf_12 12150gf_4 12157gf_3 12157gf_4 12150gf_35 12117gf_2 12155gf_3 12131gx_79 12155gf_58 12145gf_22 12135gf_17 12137gf_20 12117gf_20 12117gf_43 12152gf_55 12137gf_61 12143gf_25 12135gf_22 12143gf_10 12150gf_14 12155gf_36 12145gf_52 12152gf_38 12131gx_71 12152gf_24 12137gf_53 12157gf_11 12150gf_2 12143gf_63 12157gf_9 12143gf_41 12131gx_26 12137gf_17 12131gx_30 12155gf_50 12135gf_59 12152gf_13 12117gf_5 12137gf_14 12137gf_9 12145gf_42 12145gf_64 12137gf_3 12145gf_39 12137gf_45 12135gf_19 12152gf_43 12117gf_31 12150gf_17 12155gf_47 12135gf_23 12157gf_27 12150gf_34 12135gf_21 12117gf_36 12152gf_11 12131gx_77 12143gf_37 12155gf_22 12135gf_10 12137gf_59 12131gx_37 12137gf_46 12145gf_37 12131gx_11 12117gf_32 12137gf_60 12117gf_22 12150gf_19 12117gf_16 12145gf_19 12131gx_70 12145gf_58 12155gf_34 12152gf_7 12137gf_37 12155gf_51 12143gf_60 12131gx_69 12155gf_63 12143gf_18 12135gf_38 12145gf_63 12117gf_40 12131gx_27 12152gf_51 12145gf_43 12137gf_51 12150gf_47 12150gf_16 12152gf_56 12150gf_6 12152gf_39 12135gf_27 12143gf_16 12117gf_15 12150gf_25 12117gf_3 12157gf_15 12145gf_13 12150gf_24 12131gx_66 12135gf_35 12150gf_39 12155gf_27 12131gx_53 12152gf_3 12135gf_15 12145gf_12 12155gf_43 12117gf_11 12143gf_46 12117gf_4 12152gf_5 12145gf_10 12131gx_76 12145gf_31 12135gf_43 12155gf_15 12155gf_29 12143gf_61 12143gf_53 12131gx_78 12143gf_64 12137gf_48 12145gf_61 12152gf_36 12143gf_22 12143gf_14 12152gf_19 12135gf_51 12155gf_12 12157gf_18 12131gx_52 12131gx_65 12150gf_45 12137gf_16 12150gf_13 12117gf_27 12150gf_23 12155gf_9 12135gf_61 12145gf_47 12152gf_21 12155gf_66 12157gf_30 12135gf_14 12145gf_9 12155gf_10 12137gf_29 12150gf_10 12155gf_8 12137gf_19 12143gf_12 12137gf_7 12143gf_33 12155gf_46 12143gf_27 12145gf_30 12155gf_19 12150gf_20 12152gf_41 12143gf_20 12143gf_9 12145gf_54 12143gf_52 12152gf_34 12157gf_33 Remark (to treatment, short description) NA NA before bolting before bolting before bolting NA before bolting after bolting NA before bolting after bolting after bolting after bolting after bolting before bolting NA after bolting before bolting NA before bolting after bolting after bolting after bolting before bolting after bolting NA before bolting NA after bolting before bolting before bolting NA after bolting after bolting after bolting before bolting NA NA NA before bolting before bolting NA after bolting after bolting NA NA after bolting before bolting NA after bolting before bolting before bolting after bolting after bolting after bolting after bolting before bolting after bolting after bolting NA before bolting after bolting after bolting before bolting before bolting after bolting after bolting before bolting NA NA NA before bolting NA NA before bolting before bolting NA before bolting after bolting NA after bolting NA after bolting before bolting after bolting before bolting after bolting before bolting after bolting NA NA before bolting after bolting NA after bolting before bolting before bolting after bolting after bolting NA after bolting before bolting after bolting NA after bolting after bolting before bolting after bolting NA before bolting before bolting after bolting after bolting NA before bolting after bolting after bolting after bolting before bolting before bolting after bolting before bolting before bolting after bolting after bolting before bolting NA before bolting before bolting before bolting NA after bolting before bolting after bolting after bolting after bolting NA after bolting after bolting after bolting after bolting after bolting before bolting after bolting after bolting NA after bolting after bolting before bolting before bolting NA before bolting before bolting before bolting NA after bolting before bolting before bolting before bolting before bolting before bolting after bolting NA after bolting after bolting after bolting before bolting NA after bolting after bolting NA before bolting before bolting NA before bolting before bolting after bolting after bolting before bolting before bolting before bolting after bolting after bolting after bolting before bolting after bolting after bolting NA after bolting after bolting after bolting after bolting before bolting before bolting after bolting before bolting before bolting before bolting before bolting after bolting after bolting before bolting NA after bolting NA NA before bolting after bolting NA before bolting NA before bolting after bolting before bolting before bolting before bolting before bolting NA after bolting NA NA NA before bolting before bolting after bolting after bolting after bolting before bolting NA NA before bolting after bolting before bolting NA before bolting before bolting NA after bolting before bolting NA before bolting after bolting before bolting before bolting before bolting NA NA before bolting after bolting after bolting after bolting after bolting NA NA after bolting before bolting NA before bolting after bolting NA before bolting before bolting before bolting NA NA after bolting before bolting NA NA before bolting before bolting before bolting after bolting NA before bolting before bolting before bolting before bolting before bolting NA before bolting before bolting before bolting before bolting after bolting before bolting before bolting NA before bolting NA after bolting NA after bolting before bolting NA before bolting before bolting NA after bolting after bolting after bolting before bolting before bolting NA after bolting before bolting after bolting after bolting before bolting before bolting before bolting before bolting after bolting before bolting after bolting before bolting after bolting before bolting after bolting before bolting before bolting after bolting after bolting NA before bolting before bolting before bolting before bolting NA before bolting after bolting NA NA after bolting after bolting NA after bolting after bolting NA after bolting after bolting before bolting after bolting NA after bolting before bolting before bolting after bolting after bolting NA before bolting after bolting NA before bolting after bolting after bolting before bolting after bolting after bolting before bolting before bolting before bolting before bolting NA before bolting NA before bolting before bolting after bolting before bolting after bolting before bolting NA NA before bolting after bolting after bolting after bolting before bolting NA before bolting after bolting before bolting after bolting after bolting before bolting after bolting NA after bolting before bolting before bolting before bolting after bolting after bolting before bolting before bolting before bolting after bolting before bolting after bolting before bolting after bolting before bolting before bolting NA before bolting NA NA after bolting after bolting after bolting before bolting after bolting before bolting before bolting after bolting after bolting before bolting NA NA NA before bolting NA NA NA after bolting after bolting before bolting before bolting NA NA NA NA before bolting before bolting NA after bolting before bolting before bolting before bolting after bolting before bolting before bolting NA NA before bolting NA before bolting before bolting before bolting after bolting before bolting before bolting before bolting NA before bolting before bolting before bolting NA NA before bolting after bolting after bolting before bolting NA before bolting NA before bolting before bolting before bolting after bolting NA before bolting NA after bolting before bolting NA after bolting after bolting after bolting after bolting NA NA before bolting NA after bolting NA before bolting after bolting before bolting before bolting after bolting after bolting after bolting after bolting before bolting after bolting before bolting after bolting NA NA before bolting after bolting after bolting after bolting before bolting before bolting NA before bolting after bolting after bolting after bolting NA after bolting NA after bolting after bolting after bolting after bolting after bolting before bolting before bolting after bolting NA after bolting before bolting after bolting NA after bolting NA NA before bolting NA before bolting before bolting after bolting before bolting after bolting after bolting NA before bolting before bolting NA after bolting after bolting after bolting before bolting before bolting NA before bolting after bolting after bolting before bolting after bolting before bolting NA before bolting NA after bolting before bolting after bolting before bolting after bolting after bolting after bolting NA after bolting before bolting NA before bolting before bolting after bolting before bolting after bolting before bolting after bolting before bolting before bolting before bolting before bolting NA before bolting after bolting before bolting before bolting ReplicaGroupId calibr. 200 µl QC ARA 040 µl shortday before bolting leaf 08 shortday before bolting leaf 08 longday before bolting leaf rest qc ara cold longday before bolting leaf 07 longday after bolting leaf 07 calibr. 200 µl longday before bolting leaf 03 shortday after bolting leaf 13 shortday after bolting leaf 04 shortday after bolting leaf 13 shortday after bolting leaf 07 longday before bolting leaf 07 calibr. 0125 µl shortday after bolting leaf 01 shortday before bolting leaf 07 calibr. 100 µl longday before bolting leaf 07 shortday after bolting leaf 10 longday after bolting leaf 11 shortday after bolting leaf rest shortday before bolting leaf 03 longday after bolting leaf 13 calibr. 025 µl longday before bolting leaf 03 calibr. 025 µl longday after bolting leaf 09 shortday before bolting leaf 02 longday before bolting leaf 02 QC ARA 045 µl longday after bolting leaf 03 longday after bolting leaf 09 shortday after bolting leaf 01 shortday before bolting leaf 09 calibr. 00625 µl blank calibr. 050 µl longday before bolting leaf 06 shortday before bolting leaf 07 qc ara cold longday after bolting leaf 01 longday after bolting leaf 11 QC ARA 075 µl qc ara cold longday after bolting leaf 17 shortday before bolting leaf 07 QC ARA 190 µl longday after bolting leaf 11 longday before bolting leaf 02 shortday before bolting leaf 06 longday after bolting leaf 15 longday after bolting leaf 07 shortday after bolting leaf 10 longday after bolting leaf 09 shortday before bolting leaf 05 shortday after bolting leaf 13 longday after bolting leaf 15 QC ARA 165 µl shortday before bolting leaf 03 shortday after bolting leaf 10 longday after bolting leaf 11 shortday before bolting leaf rest longday before bolting leaf 06 shortday after bolting leaf 04 longday after bolting leaf 13 longday before bolting leaf 03 QC ARA 085 µl calibr. 050 µl QC ARA 065 µl longday before bolting leaf 08 blank qc ara cold longday before bolting leaf 04 longday before bolting leaf 05 multi mix shortday before bolting leaf 09 longday after bolting leaf 01 multi mix longday after bolting leaf 09 qc ara cold longday after bolting leaf 07 shortday before bolting leaf 07 longday after bolting leaf 07 shortday before bolting leaf 06 longday after bolting leaf 15 shortday before bolting leaf 03 shortday after bolting leaf 07 calibr. 100 µl blank longday before bolting leaf 09 shortday after bolting leaf rest blank shortday after bolting leaf rest longday before bolting leaf 07 longday before bolting leaf 06 longday after bolting leaf 11 shortday after bolting leaf 10 QC ARA 150 µl longday after bolting leaf rest shortday before bolting leaf rest longday after bolting leaf 17 qc ara cold shortday after bolting leaf 04 shortday after bolting leaf rest longday before bolting leaf 04 longday after bolting leaf 11 QC ARA 070 µl shortday before bolting leaf 03 longday before bolting leaf 06 longday after bolting leaf 03 longday after bolting leaf rest blank shortday before bolting leaf 01 shortday after bolting leaf 13 longday after bolting leaf 05 longday after bolting leaf 07 shortday before bolting leaf 05 shortday before bolting leaf 01 longday after bolting leaf 15 shortday before bolting leaf 03 longday before bolting leaf 05 longday after bolting leaf 01 longday after bolting leaf 15 longday before bolting leaf rest calibr. 200 µl longday before bolting leaf 07 longday before bolting leaf 01 longday before bolting leaf 02 blank shortday after bolting leaf 10 longday before bolting leaf 08 longday after bolting leaf rest shortday after bolting leaf 07 longday after bolting leaf 09 multi mix longday after bolting leaf 01 longday after bolting leaf 09 shortday after bolting leaf rest shortday after bolting leaf rest longday after bolting leaf 05 shortday before bolting leaf 02 shortday after bolting leaf 04 longday after bolting leaf 05 calibr. 100 µl longday after bolting leaf rest shortday after bolting leaf 07 shortday before bolting leaf 05 shortday before bolting leaf 02 multi mix longday before bolting leaf 01 longday before bolting leaf 03 longday before bolting leaf 09 QC ARA 095 µl shortday after bolting leaf 04 longday before bolting leaf 01 shortday before bolting leaf 01 shortday before bolting leaf 05 longday before bolting leaf 01 shortday before bolting leaf 06 longday after bolting leaf rest calibr. 100 µl shortday after bolting leaf 13 longday after bolting leaf 15 longday after bolting leaf 03 shortday before bolting leaf 09 calibr. 025 µl longday after bolting leaf 01 longday after bolting leaf 11 blank longday before bolting leaf 02 shortday before bolting leaf 02 calibr. 0125 µl shortday before bolting leaf 02 longday before bolting leaf rest longday after bolting leaf 11 longday after bolting leaf 07 shortday before bolting leaf 06 shortday before bolting leaf rest shortday before bolting leaf 02 shortday after bolting leaf 01 shortday after bolting leaf 13 shortday after bolting leaf 07 shortday before bolting leaf 01 longday after bolting leaf 15 longday after bolting leaf 13 blank longday after bolting leaf 03 shortday after bolting leaf rest longday after bolting leaf 17 longday after bolting leaf 09 shortday before bolting leaf 02 longday before bolting leaf 08 longday after bolting leaf 13 shortday before bolting leaf 04 shortday before bolting leaf 06 longday before bolting leaf 04 longday before bolting leaf 03 longday after bolting leaf 07 shortday after bolting leaf 07 longday before bolting leaf 06 QC ARA 145 µl longday after bolting leaf 09 blank QC ARA 125 µl shortday before bolting leaf 05 shortday after bolting leaf 13 calibr. 00625 µl longday before bolting leaf rest qc ara cold shortday before bolting leaf 06 longday after bolting leaf 13 shortday before bolting leaf 06 shortday before bolting leaf 07 longday before bolting leaf 03 longday before bolting leaf 08 calibr. 200 µl longday after bolting leaf 11 calibr. 100 µl QC ARA 110 µl multi mix shortday before bolting leaf 08 shortday before bolting leaf 01 longday after bolting leaf 01 shortday after bolting leaf rest longday after bolting leaf rest longday before bolting leaf 09 QC ARA 025 µl QC ARA 030 µl longday before bolting leaf 01 longday after bolting leaf 13 longday before bolting leaf 03 qc ara cold longday before bolting leaf 01 shortday before bolting leaf 01 calibr. 025 µl longday after bolting leaf 07 shortday before bolting leaf 08 calibr. 050 µl longday before bolting leaf 03 longday after bolting leaf rest longday before bolting leaf 03 longday before bolting leaf 06 longday before bolting leaf 02 multi mix blank shortday before bolting leaf rest shortday after bolting leaf rest longday after bolting leaf 11 longday after bolting leaf 01 longday after bolting leaf 03 QC ARA 185 µl qc ara cold longday after bolting leaf 05 longday before bolting leaf 05 blank shortday before bolting leaf 03 longday after bolting leaf 17 qc ara cold shortday before bolting leaf 04 shortday before bolting leaf 02 shortday before bolting leaf 07 QC ARA 175 µl QC ARA 100 µl longday after bolting leaf 01 shortday before bolting leaf 09 QC ARA 120 µl multi mix shortday before bolting leaf rest shortday before bolting leaf 08 shortday before bolting leaf 04 longday after bolting leaf 03 QC ARA 170 µl longday before bolting leaf 04 longday before bolting leaf 02 longday before bolting leaf 04 shortday before bolting leaf 02 longday before bolting leaf 01 QC ARA 020 µl longday before bolting leaf 01 longday before bolting leaf 04 shortday before bolting leaf 08 longday before bolting leaf 02 shortday after bolting leaf 10 longday before bolting leaf 02 longday before bolting leaf 05 QC ARA 200 µl longday before bolting leaf 06 calibr. 0125 µl shortday after bolting leaf rest calibr. 050 µl longday after bolting leaf 03 shortday before bolting leaf rest calibr. 050 µl shortday before bolting leaf 09 longday before bolting leaf 09 calibr. 025 µl longday after bolting leaf 13 longday after bolting leaf 05 shortday after bolting leaf 07 shortday before bolting leaf 05 longday before bolting leaf 09 blank longday after bolting leaf 13 shortday before bolting leaf 08 shortday after bolting leaf rest longday after bolting leaf 11 longday before bolting leaf 08 shortday before bolting leaf 04 shortday before bolting leaf 01 shortday before bolting leaf 03 shortday after bolting leaf 01 shortday before bolting leaf 08 longday after bolting leaf 13 shortday before bolting leaf 04 longday after bolting leaf 03 shortday before bolting leaf rest longday after bolting leaf 03 shortday before bolting leaf 06 longday before bolting leaf 04 longday after bolting leaf rest longday after bolting leaf rest calibr. 100 µl longday before bolting leaf 05 longday before bolting leaf rest longday before bolting leaf 02 longday before bolting leaf 07 calibr. 0125 µl longday before bolting leaf 02 longday after bolting leaf 09 QC ARA 015 µl calibr. 200 µl shortday after bolting leaf 01 longday after bolting leaf 07 QC ARA 130 µl longday after bolting leaf 01 longday after bolting leaf 03 calibr. 025 µl longday after bolting leaf 07 shortday after bolting leaf 01 longday before bolting leaf 05 longday after bolting leaf 15 calibr. 200 µl longday after bolting leaf 09 longday before bolting leaf 01 longday before bolting leaf 06 longday after bolting leaf 11 longday after bolting leaf 15 blank longday before bolting leaf 08 longday after bolting leaf 05 qc ara cold longday before bolting leaf 07 longday after bolting leaf 17 longday after bolting leaf 05 shortday before bolting leaf 04 longday after bolting leaf 17 longday after bolting leaf 07 shortday before bolting leaf 09 longday before bolting leaf 06 longday before bolting leaf 08 longday before bolting leaf 07 QC ARA 105 µl longday before bolting leaf 01 calibr. 050 µl shortday before bolting leaf 02 longday before bolting leaf 01 shortday after bolting leaf 07 longday before bolting leaf 05 shortday after bolting leaf 07 longday before bolting leaf 04 multi mix calibr. 0125 µl shortday before bolting leaf 02 longday after bolting leaf 05 longday after bolting leaf 13 shortday after bolting leaf 10 shortday before bolting leaf 09 qc ara cold longday before bolting leaf 09 longday after bolting leaf 03 longday before bolting leaf rest longday after bolting leaf 11 longday after bolting leaf 03 shortday before bolting leaf rest shortday after bolting leaf 04 QC ARA 010 µl longday after bolting leaf rest longday before bolting leaf 08 shortday before bolting leaf rest longday before bolting leaf 03 shortday after bolting leaf 07 longday after bolting leaf 03 longday before bolting leaf 04 longday before bolting leaf 01 shortday before bolting leaf 01 longday after bolting leaf 01 longday before bolting leaf 08 longday after bolting leaf rest shortday before bolting leaf 07 longday after bolting leaf 05 longday before bolting leaf 06 shortday before bolting leaf 01 calibr. 050 µl longday before bolting leaf 04 QC ARA 050 µl QC ARA 155 µl longday after bolting leaf 15 shortday after bolting leaf 04 shortday after bolting leaf 10 longday before bolting leaf 04 longday after bolting leaf 09 longday before bolting leaf rest longday before bolting leaf 02 longday after bolting leaf 15 shortday after bolting leaf 13 longday before bolting leaf 01 blank multi mix calibr. 200 µl longday before bolting leaf 02 qc ara cold multi mix calibr. 100 µl shortday after bolting leaf 01 longday after bolting leaf 07 longday before bolting leaf 07 shortday before bolting leaf 07 QC ARA 080 µl QC ARA 195 µl calibr. 00625 µl calibr. 00625 µl longday before bolting leaf 05 longday before bolting leaf 07 blank longday after bolting leaf 13 shortday before bolting leaf 03 longday before bolting leaf 03 longday before bolting leaf 02 longday after bolting leaf 15 longday before bolting leaf 01 longday before bolting leaf 05 blank qc ara cold longday before bolting leaf 04 calibr. 00625 µl shortday before bolting leaf 05 longday before bolting leaf 08 longday before bolting leaf 04 shortday after bolting leaf 04 shortday before bolting leaf rest shortday before bolting leaf 07 shortday before bolting leaf 09 QC ARA 005 µl shortday before bolting leaf 09 longday before bolting leaf 06 shortday before bolting leaf 04 calibr. 200 µl multi mix shortday before bolting leaf 03 shortday after bolting leaf 10 longday after bolting leaf 15 shortday before bolting leaf 09 QC ARA 135 µl longday before bolting leaf 04 blank shortday before bolting leaf 08 shortday before bolting leaf rest longday before bolting leaf 08 shortday after bolting leaf 10 QC ARA 160 µl longday before bolting leaf rest calibr. 025 µl shortday after bolting leaf 13 shortday before bolting leaf 01 calibr. 00625 µl shortday after bolting leaf 04 shortday after bolting leaf 04 shortday after bolting leaf 07 shortday after bolting leaf 01 multi mix QC ARA 140 µl longday before bolting leaf 05 QC ARA 090 µl longday after bolting leaf 05 QC ARA 060 µl shortday before bolting leaf 06 longday after bolting leaf 05 longday before bolting leaf 03 shortday before bolting leaf 04 longday after bolting leaf 05 shortday after bolting leaf 10 longday after bolting leaf rest shortday after bolting leaf rest shortday before bolting leaf 08 shortday after bolting leaf rest longday before bolting leaf 05 longday after bolting leaf 05 calibr. 100 µl QC ARA 180 µl shortday before bolting leaf 02 longday after bolting leaf 01 longday after bolting leaf 13 shortday after bolting leaf 13 shortday before bolting leaf 08 longday before bolting leaf 07 calibr. 0125 µl shortday before bolting leaf 07 longday after bolting leaf rest shortday after bolting leaf 10 shortday after bolting leaf 13 QC ARA 055 µl longday after bolting leaf 07 multi mix longday after bolting leaf rest longday after bolting leaf 11 longday after bolting leaf 13 shortday after bolting leaf 13 shortday after bolting leaf 10 longday before bolting leaf 08 shortday before bolting leaf 01 shortday after bolting leaf 04 multi mix shortday after bolting leaf 10 shortday before bolting leaf 05 shortday after bolting leaf 01 QC ARA 035 µl shortday after bolting leaf 04 QC ARA 001 µl blank longday before bolting leaf 06 calibr. 0125 µl longday before bolting leaf 06 longday before bolting leaf 08 longday after bolting leaf 01 shortday before bolting leaf 05 shortday after bolting leaf 01 shortday after bolting leaf 01 calibr. 050 µl shortday before bolting leaf 05 longday before bolting leaf 05 calibr. 025 µl longday after bolting leaf 01 longday after bolting leaf 09 longday after bolting leaf 09 shortday before bolting leaf 09 longday before bolting leaf 06 blank longday before bolting leaf rest longday after bolting leaf 15 shortday after bolting leaf 04 longday before bolting leaf 08 shortday after bolting leaf 07 shortday before bolting leaf 04 QC ARA 115 µl shortday before bolting leaf 04 calibr. 00625 µl longday after bolting leaf 13 shortday before bolting leaf 07 longday after bolting leaf 17 shortday before bolting leaf rest shortday after bolting leaf 01 shortday after bolting leaf 07 shortday after bolting leaf 01 blank longday after bolting leaf 07 longday before bolting leaf 07 calibr. 0125 µl shortday before bolting leaf 04 shortday before bolting leaf 05 shortday after bolting leaf 07 longday before bolting leaf 05 longday after bolting leaf 01 shortday before bolting leaf 05 shortday after bolting leaf 01 longday before bolting leaf rest longday before bolting leaf 07 longday before bolting leaf rest shortday before bolting leaf 05 calibr. 00625 µl shortday before bolting leaf 04 shortday after bolting leaf rest shortday before bolting leaf 07 longday before bolting leaf rest SAMPID (polar, lipid, mixed phase) POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG POL*MEOX*TMS*SL*TOFG Sample-Method 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 25in10 injection magnetisch 10 SAMPTEXT calibr. 200 µl QC ARA 040 µl shortday before bolting leaf 08 shortday before bolting leaf 08 longday before bolting leaf rest qc ara cold longday before bolting leaf 07 longday after bolting leaf 07 calibr. 200 µl longday before bolting leaf 03 shortday after bolting leaf 13 shortday after bolting leaf 04 shortday after bolting leaf 13 shortday after bolting leaf 07 longday before bolting leaf 07 calibr. 0125 µl shortday after bolting leaf 01 shortday before bolting leaf 07 calibr. 100 µl longday before bolting leaf 07 shortday after bolting leaf 10 longday after bolting leaf 11 shortday after bolting leaf rest shortday before bolting leaf 03 longday after bolting leaf 13 calibr. 025 µl longday before bolting leaf 03 calibr. 025 µl longday after bolting leaf 09 shortday before bolting leaf 02 longday before bolting leaf 02 QC ARA 045 µl longday after bolting leaf 03 longday after bolting leaf 09 shortday after bolting leaf 01 shortday before bolting leaf 09 calibr. 00625 µl blank calibr. 050 µl longday before bolting leaf 06 shortday before bolting leaf 07 qc ara cold longday after bolting leaf 01 longday after bolting leaf 11 QC ARA 075 µl qc ara cold longday after bolting leaf 17 shortday before bolting leaf 07 QC ARA 190 µl longday after bolting leaf 11 longday before bolting leaf 02 shortday before bolting leaf 06 longday after bolting leaf 15 longday after bolting leaf 07 shortday after bolting leaf 10 longday after bolting leaf 09 shortday before bolting leaf 05 shortday after bolting leaf 13 longday after bolting leaf 15 QC ARA 165 µl shortday before bolting leaf 03 shortday after bolting leaf 10 longday after bolting leaf 11 shortday before bolting leaf rest longday before bolting leaf 06 shortday after bolting leaf 04 longday after bolting leaf 13 longday before bolting leaf 03 QC ARA 085 µl calibr. 050 µl QC ARA 065 µl longday before bolting leaf 08 blank qc ara cold longday before bolting leaf 04 longday before bolting leaf 05 multi mix shortday before bolting leaf 09 longday after bolting leaf 01 multi mix longday after bolting leaf 09 qc ara cold longday after bolting leaf 07 shortday before bolting leaf 07 longday after bolting leaf 07 shortday before bolting leaf 06 longday after bolting leaf 15 shortday before bolting leaf 03 shortday after bolting leaf 07 calibr. 100 µl blank longday before bolting leaf 09 shortday after bolting leaf rest blank shortday after bolting leaf rest longday before bolting leaf 07 longday before bolting leaf 06 longday after bolting leaf 11 shortday after bolting leaf 10 QC ARA 150 µl longday after bolting leaf rest shortday before bolting leaf rest longday after bolting leaf 17 qc ara cold shortday after bolting leaf 04 shortday after bolting leaf rest longday before bolting leaf 04 longday after bolting leaf 11 QC ARA 070 µl shortday before bolting leaf 03 longday before bolting leaf 06 longday after bolting leaf 03 longday after bolting leaf rest blank shortday before bolting leaf 01 shortday after bolting leaf 13 longday after bolting leaf 05 longday after bolting leaf 07 shortday before bolting leaf 05 shortday before bolting leaf 01 longday after bolting leaf 15 shortday before bolting leaf 03 longday before bolting leaf 05 longday after bolting leaf 01 longday after bolting leaf 15 longday before bolting leaf rest calibr. 200 µl longday before bolting leaf 07 longday before bolting leaf 01 longday before bolting leaf 02 blank shortday after bolting leaf 10 longday before bolting leaf 08 longday after bolting leaf rest shortday after bolting leaf 07 longday after bolting leaf 09 multi mix longday after bolting leaf 01 longday after bolting leaf 09 shortday after bolting leaf rest shortday after bolting leaf rest longday after bolting leaf 05 shortday before bolting leaf 02 shortday after bolting leaf 04 longday after bolting leaf 05 calibr. 100 µl longday after bolting leaf rest shortday after bolting leaf 07 shortday before bolting leaf 05 shortday before bolting leaf 02 multi mix longday before bolting leaf 01 longday before bolting leaf 03 longday before bolting leaf 09 QC ARA 095 µl shortday after bolting leaf 04 longday before bolting leaf 01 shortday before bolting leaf 01 shortday before bolting leaf 05 longday before bolting leaf 01 shortday before bolting leaf 06 longday after bolting leaf rest calibr. 100 µl shortday after bolting leaf 13 longday after bolting leaf 15 longday after bolting leaf 03 shortday before bolting leaf 09 calibr. 025 µl longday after bolting leaf 01 longday after bolting leaf 11 blank longday before bolting leaf 02 shortday before bolting leaf 02 calibr. 0125 µl shortday before bolting leaf 02 longday before bolting leaf rest longday after bolting leaf 11 longday after bolting leaf 07 shortday before bolting leaf 06 shortday before bolting leaf rest shortday before bolting leaf 02 shortday after bolting leaf 01 shortday after bolting leaf 13 shortday after bolting leaf 07 shortday before bolting leaf 01 longday after bolting leaf 15 longday after bolting leaf 13 blank longday after bolting leaf 03 shortday after bolting leaf rest longday after bolting leaf 17 longday after bolting leaf 09 shortday before bolting leaf 02 longday before bolting leaf 08 longday after bolting leaf 13 shortday before bolting leaf 04 shortday before bolting leaf 06 longday before bolting leaf 04 longday before bolting leaf 03 longday after bolting leaf 07 shortday after bolting leaf 07 longday before bolting leaf 06 QC ARA 145 µl longday after bolting leaf 09 blank QC ARA 125 µl shortday before bolting leaf 05 shortday after bolting leaf 13 calibr. 00625 µl longday before bolting leaf rest qc ara cold shortday before bolting leaf 06 longday after bolting leaf 13 shortday before bolting leaf 06 shortday before bolting leaf 07 longday before bolting leaf 03 longday before bolting leaf 08 calibr. 200 µl longday after bolting leaf 11 calibr. 100 µl QC ARA 110 µl multi mix shortday before bolting leaf 08 shortday before bolting leaf 01 longday after bolting leaf 01 shortday after bolting leaf rest longday after bolting leaf rest longday before bolting leaf 09 QC ARA 025 µl QC ARA 030 µl longday before bolting leaf 01 longday after bolting leaf 13 longday before bolting leaf 03 qc ara cold longday before bolting leaf 01 shortday before bolting leaf 01 calibr. 025 µl longday after bolting leaf 07 shortday before bolting leaf 08 calibr. 050 µl longday before bolting leaf 03 longday after bolting leaf rest longday before bolting leaf 03 longday before bolting leaf 06 longday before bolting leaf 02 multi mix blank shortday before bolting leaf rest shortday after bolting leaf rest longday after bolting leaf 11 longday after bolting leaf 01 longday after bolting leaf 03 QC ARA 185 µl qc ara cold longday after bolting leaf 05 longday before bolting leaf 05 blank shortday before bolting leaf 03 longday after bolting leaf 17 qc ara cold shortday before bolting leaf 04 shortday before bolting leaf 02 shortday before bolting leaf 07 QC ARA 175 µl QC ARA 100 µl longday after bolting leaf 01 shortday before bolting leaf 09 QC ARA 120 µl multi mix shortday before bolting leaf rest shortday before bolting leaf 08 shortday before bolting leaf 04 longday after bolting leaf 03 QC ARA 170 µl longday before bolting leaf 04 longday before bolting leaf 02 longday before bolting leaf 04 shortday before bolting leaf 02 longday before bolting leaf 01 QC ARA 020 µl longday before bolting leaf 01 longday before bolting leaf 04 shortday before bolting leaf 08 longday before bolting leaf 02 shortday after bolting leaf 10 longday before bolting leaf 02 longday before bolting leaf 05 QC ARA 200 µl longday before bolting leaf 06 calibr. 0125 µl shortday after bolting leaf rest calibr. 050 µl longday after bolting leaf 03 shortday before bolting leaf rest calibr. 050 µl shortday before bolting leaf 09 longday before bolting leaf 09 calibr. 025 µl longday after bolting leaf 13 longday after bolting leaf 05 shortday after bolting leaf 07 shortday before bolting leaf 05 longday before bolting leaf 09 blank longday after bolting leaf 13 shortday before bolting leaf 08 shortday after bolting leaf rest longday after bolting leaf 11 longday before bolting leaf 08 shortday before bolting leaf 04 shortday before bolting leaf 01 shortday before bolting leaf 03 shortday after bolting leaf 01 shortday before bolting leaf 08 longday after bolting leaf 13 shortday before bolting leaf 04 longday after bolting leaf 03 shortday before bolting leaf rest longday after bolting leaf 03 shortday before bolting leaf 06 longday before bolting leaf 04 longday after bolting leaf rest longday after bolting leaf rest calibr. 100 µl longday before bolting leaf 05 longday before bolting leaf rest longday before bolting leaf 02 longday before bolting leaf 07 calibr. 0125 µl longday before bolting leaf 02 longday after bolting leaf 09 QC ARA 015 µl calibr. 200 µl shortday after bolting leaf 01 longday after bolting leaf 07 QC ARA 130 µl longday after bolting leaf 01 longday after bolting leaf 03 calibr. 025 µl longday after bolting leaf 07 shortday after bolting leaf 01 longday before bolting leaf 05 longday after bolting leaf 15 calibr. 200 µl longday after bolting leaf 09 longday before bolting leaf 01 longday before bolting leaf 06 longday after bolting leaf 11 longday after bolting leaf 15 blank longday before bolting leaf 08 longday after bolting leaf 05 qc ara cold longday before bolting leaf 07 longday after bolting leaf 17 longday after bolting leaf 05 shortday before bolting leaf 04 longday after bolting leaf 17 longday after bolting leaf 07 shortday before bolting leaf 09 longday before bolting leaf 06 longday before bolting leaf 08 longday before bolting leaf 07 QC ARA 105 µl longday before bolting leaf 01 calibr. 050 µl shortday before bolting leaf 02 longday before bolting leaf 01 shortday after bolting leaf 07 longday before bolting leaf 05 shortday after bolting leaf 07 longday before bolting leaf 04 multi mix calibr. 0125 µl shortday before bolting leaf 02 longday after bolting leaf 05 longday after bolting leaf 13 shortday after bolting leaf 10 shortday before bolting leaf 09 qc ara cold longday before bolting leaf 09 longday after bolting leaf 03 longday before bolting leaf rest longday after bolting leaf 11 longday after bolting leaf 03 shortday before bolting leaf rest shortday after bolting leaf 04 QC ARA 010 µl longday after bolting leaf rest longday before bolting leaf 08 shortday before bolting leaf rest longday before bolting leaf 03 shortday after bolting leaf 07 longday after bolting leaf 03 longday before bolting leaf 04 longday before bolting leaf 01 shortday before bolting leaf 01 longday after bolting leaf 01 longday before bolting leaf 08 longday after bolting leaf rest shortday before bolting leaf 07 longday after bolting leaf 05 longday before bolting leaf 06 shortday before bolting leaf 01 calibr. 050 µl longday before bolting leaf 04 QC ARA 050 µl QC ARA 155 µl longday after bolting leaf 15 shortday after bolting leaf 04 shortday after bolting leaf 10 longday before bolting leaf 04 longday after bolting leaf 09 longday before bolting leaf rest longday before bolting leaf 02 longday after bolting leaf 15 shortday after bolting leaf 13 longday before bolting leaf 01 blank multi mix calibr. 200 µl longday before bolting leaf 02 qc ara cold multi mix calibr. 100 µl shortday after bolting leaf 01 longday after bolting leaf 07 longday before bolting leaf 07 shortday before bolting leaf 07 QC ARA 080 µl QC ARA 195 µl calibr. 00625 µl calibr. 00625 µl longday before bolting leaf 05 longday before bolting leaf 07 blank longday after bolting leaf 13 shortday before bolting leaf 03 longday before bolting leaf 03 longday before bolting leaf 02 longday after bolting leaf 15 longday before bolting leaf 01 longday before bolting leaf 05 blank qc ara cold longday before bolting leaf 04 calibr. 00625 µl shortday before bolting leaf 05 longday before bolting leaf 08 longday before bolting leaf 04 shortday after bolting leaf 04 shortday before bolting leaf rest shortday before bolting leaf 07 shortday before bolting leaf 09 QC ARA 005 µl shortday before bolting leaf 09 longday before bolting leaf 06 shortday before bolting leaf 04 calibr. 200 µl multi mix shortday before bolting leaf 03 shortday after bolting leaf 10 longday after bolting leaf 15 shortday before bolting leaf 09 QC ARA 135 µl longday before bolting leaf 04 blank shortday before bolting leaf 08 shortday before bolting leaf rest longday before bolting leaf 08 shortday after bolting leaf 10 QC ARA 160 µl longday before bolting leaf rest calibr. 025 µl shortday after bolting leaf 13 shortday before bolting leaf 01 calibr. 00625 µl shortday after bolting leaf 04 shortday after bolting leaf 04 shortday after bolting leaf 07 shortday after bolting leaf 01 multi mix QC ARA 140 µl longday before bolting leaf 05 QC ARA 090 µl longday after bolting leaf 05 QC ARA 060 µl shortday before bolting leaf 06 longday after bolting leaf 05 longday before bolting leaf 03 shortday before bolting leaf 04 longday after bolting leaf 05 shortday after bolting leaf 10 longday after bolting leaf rest shortday after bolting leaf rest shortday before bolting leaf 08 shortday after bolting leaf rest longday before bolting leaf 05 longday after bolting leaf 05 calibr. 100 µl QC ARA 180 µl shortday before bolting leaf 02 longday after bolting leaf 01 longday after bolting leaf 13 shortday after bolting leaf 13 shortday before bolting leaf 08 longday before bolting leaf 07 calibr. 0125 µl shortday before bolting leaf 07 longday after bolting leaf rest shortday after bolting leaf 10 shortday after bolting leaf 13 QC ARA 055 µl longday after bolting leaf 07 multi mix longday after bolting leaf rest longday after bolting leaf 11 longday after bolting leaf 13 shortday after bolting leaf 13 shortday after bolting leaf 10 longday before bolting leaf 08 shortday before bolting leaf 01 shortday after bolting leaf 04 multi mix shortday after bolting leaf 10 shortday before bolting leaf 05 shortday after bolting leaf 01 QC ARA 035 µl shortday after bolting leaf 04 QC ARA 001 µl blank longday before bolting leaf 06 calibr. 0125 µl longday before bolting leaf 06 longday before bolting leaf 08 longday after bolting leaf 01 shortday before bolting leaf 05 shortday after bolting leaf 01 shortday after bolting leaf 01 calibr. 050 µl shortday before bolting leaf 05 longday before bolting leaf 05 calibr. 025 µl longday after bolting leaf 01 longday after bolting leaf 09 longday after bolting leaf 09 shortday before bolting leaf 09 longday before bolting leaf 06 blank longday before bolting leaf rest longday after bolting leaf 15 shortday after bolting leaf 04 longday before bolting leaf 08 shortday after bolting leaf 07 shortday before bolting leaf 04 QC ARA 115 µl shortday before bolting leaf 04 calibr. 00625 µl longday after bolting leaf 13 shortday before bolting leaf 07 longday after bolting leaf 17 shortday before bolting leaf rest shortday after bolting leaf 01 shortday after bolting leaf 07 shortday after bolting leaf 01 blank longday after bolting leaf 07 longday before bolting leaf 07 calibr. 0125 µl shortday before bolting leaf 04 shortday before bolting leaf 05 shortday after bolting leaf 07 longday before bolting leaf 05 longday after bolting leaf 01 shortday before bolting leaf 05 shortday after bolting leaf 01 longday before bolting leaf rest longday before bolting leaf 07 longday before bolting leaf rest shortday before bolting leaf 05 calibr. 00625 µl shortday before bolting leaf 04 shortday after bolting leaf rest shortday before bolting leaf 07 longday before bolting leaf rest SAMPTEXT (short differentiation to other samples) calibr. 200 µl QC ARA 40 µl shortday before bolting leaf 8 shortday before bolting leaf 8 longday before bolting leaf rest qc ara cold longday before bolting leaf 7 longday after bolting leaf 7 calibr. 200 µl longday before bolting leaf 3 shortday after bolting leaf 13 shortday after bolting leaf 4 shortday after bolting leaf 13 shortday after bolting leaf 7 longday before bolting leaf 7 calibr. 12.5 µl shortday after bolting leaf 1 shortday before bolting leaf 7 calibr. 100 µl longday before bolting leaf 7 shortday after bolting leaf 10 longday after bolting leaf 11 shortday after bolting leaf rest shortday before bolting leaf 3 longday after bolting leaf 13 calibr. 25 µl longday before bolting leaf 3 calibr. 25 µl longday after bolting leaf 9 shortday before bolting leaf 2 longday before bolting leaf 2 QC ARA 45 µl longday after bolting leaf 3 longday after bolting leaf 9 shortday after bolting leaf 1 shortday before bolting leaf 9 calibr. 6.25 µl blank calibr. 50 µl longday before bolting leaf 6 shortday before bolting leaf 7 qc ara cold longday after bolting leaf 1 longday after bolting leaf 11 QC ARA 75 µl qc ara cold longday after bolting leaf 17 shortday before bolting leaf 7 QC ARA 190 µl longday after bolting leaf 11 longday before bolting leaf 2 shortday before bolting leaf 6 longday after bolting leaf 15 longday after bolting leaf 7 shortday after bolting leaf 10 longday after bolting leaf 9 shortday before bolting leaf 5 shortday after bolting leaf 13 longday after bolting leaf 15 QC ARA 165 µl shortday before bolting leaf 3 shortday after bolting leaf 10 longday after bolting leaf 11 shortday before bolting leaf rest longday before bolting leaf 6 shortday after bolting leaf 4 longday after bolting leaf 13 longday before bolting leaf 3 QC ARA 85 µl calibr. 50 µl QC ARA 65 µl longday before bolting leaf 8 blank qc ara cold longday before bolting leaf 4 longday before bolting leaf 5 multi mix shortday before bolting leaf 9 longday after bolting leaf 1 multi mix longday after bolting leaf 9 qc ara cold longday after bolting leaf 7 shortday before bolting leaf 7 longday after bolting leaf 7 shortday before bolting leaf 6 longday after bolting leaf 15 shortday before bolting leaf 3 shortday after bolting leaf 7 calibr. 100 µl blank longday before bolting leaf 9 shortday after bolting leaf rest blank shortday after bolting leaf rest longday before bolting leaf 7 longday before bolting leaf 6 longday after bolting leaf 11 shortday after bolting leaf 10 QC ARA 150 µl longday after bolting leaf rest shortday before bolting leaf rest longday after bolting leaf 17 qc ara cold shortday after bolting leaf 4 shortday after bolting leaf rest longday before bolting leaf 4 longday after bolting leaf 11 QC ARA 70 µl shortday before bolting leaf 3 longday before bolting leaf 6 longday after bolting leaf 3 longday after bolting leaf rest blank shortday before bolting leaf 1 shortday after bolting leaf 13 longday after bolting leaf 5 longday after bolting leaf 7 shortday before bolting leaf 5 shortday before bolting leaf 1 longday after bolting leaf 15 shortday before bolting leaf 3 longday before bolting leaf 5 longday after bolting leaf 1 longday after bolting leaf 15 longday before bolting leaf rest calibr. 200 µl longday before bolting leaf 7 longday before bolting leaf 1 longday before bolting leaf 2 blank shortday after bolting leaf 10 longday before bolting leaf 8 longday after bolting leaf rest shortday after bolting leaf 7 longday after bolting leaf 9 multi mix longday after bolting leaf 1 longday after bolting leaf 9 shortday after bolting leaf rest shortday after bolting leaf rest longday after bolting leaf 5 shortday before bolting leaf 2 shortday after bolting leaf 4 longday after bolting leaf 5 calibr. 100 µl longday after bolting leaf rest shortday after bolting leaf 7 shortday before bolting leaf 5 shortday before bolting leaf 2 multi mix longday before bolting leaf 1 longday before bolting leaf 3 longday before bolting leaf 9 QC ARA 95 µl shortday after bolting leaf 4 longday before bolting leaf 1 shortday before bolting leaf 1 shortday before bolting leaf 5 longday before bolting leaf 1 shortday before bolting leaf 6 longday after bolting leaf rest calibr. 100 µl shortday after bolting leaf 13 longday after bolting leaf 15 longday after bolting leaf 3 shortday before bolting leaf 9 calibr. 25 µl longday after bolting leaf 1 longday after bolting leaf 11 blank longday before bolting leaf 2 shortday before bolting leaf 2 calibr. 12.5 µl shortday before bolting leaf 2 longday before bolting leaf rest longday after bolting leaf 11 longday after bolting leaf 7 shortday before bolting leaf 6 shortday before bolting leaf rest shortday before bolting leaf 2 shortday after bolting leaf 1 shortday after bolting leaf 13 shortday after bolting leaf 7 shortday before bolting leaf 1 longday after bolting leaf 15 longday after bolting leaf 13 blank longday after bolting leaf 3 shortday after bolting leaf rest longday after bolting leaf 17 longday after bolting leaf 9 shortday before bolting leaf 2 longday before bolting leaf 8 longday after bolting leaf 13 shortday before bolting leaf 4 shortday before bolting leaf 6 longday before bolting leaf 4 longday before bolting leaf 3 longday after bolting leaf 7 shortday after bolting leaf 7 longday before bolting leaf 6 QC ARA 145 µl longday after bolting leaf 9 blank QC ARA 125 µl shortday before bolting leaf 5 shortday after bolting leaf 13 calibr. 6.25 µl longday before bolting leaf rest qc ara cold shortday before bolting leaf 6 longday after bolting leaf 13 shortday before bolting leaf 6 shortday before bolting leaf 7 longday before bolting leaf 3 longday before bolting leaf 8 calibr. 200 µl longday after bolting leaf 11 calibr. 100 µl QC ARA 110 µl multi mix shortday before bolting leaf 8 shortday before bolting leaf 1 longday after bolting leaf 1 shortday after bolting leaf rest longday after bolting leaf rest longday before bolting leaf 9 QC ARA 25 µl QC ARA 30 µl longday before bolting leaf 1 longday after bolting leaf 13 longday before bolting leaf 3 qc ara cold longday before bolting leaf 1 shortday before bolting leaf 1 calibr. 25 µl longday after bolting leaf 7 shortday before bolting leaf 8 calibr. 50 µl longday before bolting leaf 3 longday after bolting leaf rest longday before bolting leaf 3 longday before bolting leaf 6 longday before bolting leaf 2 multi mix blank shortday before bolting leaf rest shortday after bolting leaf rest longday after bolting leaf 11 longday after bolting leaf 1 longday after bolting leaf 3 QC ARA 185 µl qc ara cold longday after bolting leaf 5 longday before bolting leaf 5 blank shortday before bolting leaf 3 longday after bolting leaf 17 qc ara cold shortday before bolting leaf 4 shortday before bolting leaf 2 shortday before bolting leaf 7 QC ARA 175 µl QC ARA 100 µl longday after bolting leaf 1 shortday before bolting leaf 9 QC ARA 120 µl multi mix shortday before bolting leaf rest shortday before bolting leaf 8 shortday before bolting leaf 4 longday after bolting leaf 3 QC ARA 170 µl longday before bolting leaf 4 longday before bolting leaf 2 longday before bolting leaf 4 shortday before bolting leaf 2 longday before bolting leaf 1 QC ARA 20 µl longday before bolting leaf 1 longday before bolting leaf 4 shortday before bolting leaf 8 longday before bolting leaf 2 shortday after bolting leaf 10 longday before bolting leaf 2 longday before bolting leaf 5 QC ARA 200 µl longday before bolting leaf 6 calibr. 12.5 µl shortday after bolting leaf rest calibr. 50 µl longday after bolting leaf 3 shortday before bolting leaf rest calibr. 50 µl shortday before bolting leaf 9 longday before bolting leaf 9 calibr. 25 µl longday after bolting leaf 13 longday after bolting leaf 5 shortday after bolting leaf 7 shortday before bolting leaf 5 longday before bolting leaf 9 blank longday after bolting leaf 13 shortday before bolting leaf 8 shortday after bolting leaf rest longday after bolting leaf 11 longday before bolting leaf 8 shortday before bolting leaf 4 shortday before bolting leaf 1 shortday before bolting leaf 3 shortday after bolting leaf 1 shortday before bolting leaf 8 longday after bolting leaf 13 shortday before bolting leaf 4 longday after bolting leaf 3 shortday before bolting leaf rest longday after bolting leaf 3 shortday before bolting leaf 6 longday before bolting leaf 4 longday after bolting leaf rest longday after bolting leaf rest calibr. 100 µl longday before bolting leaf 5 longday before bolting leaf rest longday before bolting leaf 2 longday before bolting leaf 7 calibr. 12.5 µl longday before bolting leaf 2 longday after bolting leaf 9 QC ARA 15 µl calibr. 200 µl shortday after bolting leaf 1 longday after bolting leaf 7 QC ARA 130 µl longday after bolting leaf 1 longday after bolting leaf 3 calibr. 25 µl longday after bolting leaf 7 shortday after bolting leaf 1 longday before bolting leaf 5 longday after bolting leaf 15 calibr. 200 µl longday after bolting leaf 9 longday before bolting leaf 1 longday before bolting leaf 6 longday after bolting leaf 11 longday after bolting leaf 15 blank longday before bolting leaf 8 longday after bolting leaf 5 qc ara cold longday before bolting leaf 7 longday after bolting leaf 17 longday after bolting leaf 5 shortday before bolting leaf 4 longday after bolting leaf 17 longday after bolting leaf 7 shortday before bolting leaf 9 longday before bolting leaf 6 longday before bolting leaf 8 longday before bolting leaf 7 QC ARA 105 µl longday before bolting leaf 1 calibr. 50 µl shortday before bolting leaf 2 longday before bolting leaf 1 shortday after bolting leaf 7 longday before bolting leaf 5 shortday after bolting leaf 7 longday before bolting leaf 4 multi mix calibr. 12.5 µl shortday before bolting leaf 2 longday after bolting leaf 5 longday after bolting leaf 13 shortday after bolting leaf 10 shortday before bolting leaf 9 qc ara cold longday before bolting leaf 9 longday after bolting leaf 3 longday before bolting leaf rest longday after bolting leaf 11 longday after bolting leaf 3 shortday before bolting leaf rest shortday after bolting leaf 4 QC ARA 10 µl longday after bolting leaf rest longday before bolting leaf 8 shortday before bolting leaf rest longday before bolting leaf 3 shortday after bolting leaf 7 longday after bolting leaf 3 longday before bolting leaf 4 longday before bolting leaf 1 shortday before bolting leaf 1 longday after bolting leaf 1 longday before bolting leaf 8 longday after bolting leaf rest shortday before bolting leaf 7 longday after bolting leaf 5 longday before bolting leaf 6 shortday before bolting leaf 1 calibr. 50 µl longday before bolting leaf 4 QC ARA 50 µl QC ARA 155 µl longday after bolting leaf 15 shortday after bolting leaf 4 shortday after bolting leaf 10 longday before bolting leaf 4 longday after bolting leaf 9 longday before bolting leaf rest longday before bolting leaf 2 longday after bolting leaf 15 shortday after bolting leaf 13 longday before bolting leaf 1 blank multi mix calibr. 200 µl longday before bolting leaf 2 qc ara cold multi mix calibr. 100 µl shortday after bolting leaf 1 longday after bolting leaf 7 longday before bolting leaf 7 shortday before bolting leaf 7 QC ARA 80 µl QC ARA 195 µl calibr. 6.25 µl calibr. 6.25 µl longday before bolting leaf 5 longday before bolting leaf 7 blank longday after bolting leaf 13 shortday before bolting leaf 3 longday before bolting leaf 3 longday before bolting leaf 2 longday after bolting leaf 15 longday before bolting leaf 1 longday before bolting leaf 5 blank qc ara cold longday before bolting leaf 4 calibr. 6.25 µl shortday before bolting leaf 5 longday before bolting leaf 8 longday before bolting leaf 4 shortday after bolting leaf 4 shortday before bolting leaf rest shortday before bolting leaf 7 shortday before bolting leaf 9 QC ARA 5 µl shortday before bolting leaf 9 longday before bolting leaf 6 shortday before bolting leaf 4 calibr. 200 µl multi mix shortday before bolting leaf 3 shortday after bolting leaf 10 longday after bolting leaf 15 shortday before bolting leaf 9 QC ARA 135 µl longday before bolting leaf 4 blank shortday before bolting leaf 8 shortday before bolting leaf rest longday before bolting leaf 8 shortday after bolting leaf 10 QC ARA 160 µl longday before bolting leaf rest calibr. 25 µl shortday after bolting leaf 13 shortday before bolting leaf 1 calibr. 6.25 µl shortday after bolting leaf 4 shortday after bolting leaf 4 shortday after bolting leaf 7 shortday after bolting leaf 1 multi mix QC ARA 140 µl longday before bolting leaf 5 QC ARA 90 µl longday after bolting leaf 5 QC ARA 60 µl shortday before bolting leaf 6 longday after bolting leaf 5 longday before bolting leaf 3 shortday before bolting leaf 4 longday after bolting leaf 5 shortday after bolting leaf 10 longday after bolting leaf rest shortday after bolting leaf rest shortday before bolting leaf 8 shortday after bolting leaf rest longday before bolting leaf 5 longday after bolting leaf 5 calibr. 100 µl QC ARA 180 µl shortday before bolting leaf 2 longday after bolting leaf 1 longday after bolting leaf 13 shortday after bolting leaf 13 shortday before bolting leaf 8 longday before bolting leaf 7 calibr. 12.5 µl shortday before bolting leaf 7 longday after bolting leaf rest shortday after bolting leaf 10 shortday after bolting leaf 13 QC ARA 55 µl longday after bolting leaf 7 multi mix longday after bolting leaf rest longday after bolting leaf 11 longday after bolting leaf 13 shortday after bolting leaf 13 shortday after bolting leaf 10 longday before bolting leaf 8 shortday before bolting leaf 1 shortday after bolting leaf 4 multi mix shortday after bolting leaf 10 shortday before bolting leaf 5 shortday after bolting leaf 1 QC ARA 35 µl shortday after bolting leaf 4 QC ARA 1 µl blank longday before bolting leaf 6 calibr. 12.5 µl longday before bolting leaf 6 longday before bolting leaf 8 longday after bolting leaf 1 shortday before bolting leaf 5 shortday after bolting leaf 1 shortday after bolting leaf 1 calibr. 50 µl shortday before bolting leaf 5 longday before bolting leaf 5 calibr. 25 µl longday after bolting leaf 1 longday after bolting leaf 9 longday after bolting leaf 9 shortday before bolting leaf 9 longday before bolting leaf 6 blank longday before bolting leaf rest longday after bolting leaf 15 shortday after bolting leaf 4 longday before bolting leaf 8 shortday after bolting leaf 7 shortday before bolting leaf 4 QC ARA 115 µl shortday before bolting leaf 4 calibr. 6.25 µl longday after bolting leaf 13 shortday before bolting leaf 7 longday after bolting leaf 17 shortday before bolting leaf rest shortday after bolting leaf 1 shortday after bolting leaf 7 shortday after bolting leaf 1 blank longday after bolting leaf 7 longday before bolting leaf 7 calibr. 12.5 µl shortday before bolting leaf 4 shortday before bolting leaf 5 shortday after bolting leaf 7 longday before bolting leaf 5 longday after bolting leaf 1 shortday before bolting leaf 5 shortday after bolting leaf 1 longday before bolting leaf rest longday before bolting leaf 7 longday before bolting leaf rest shortday before bolting leaf 5 calibr. 6.25 µl shortday before bolting leaf 4 shortday after bolting leaf rest shortday before bolting leaf 7 longday before bolting leaf rest 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 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 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 Kegg-Name!!! NA NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA NA NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana NA NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA NA NA arabidopsis thaliana NA NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana NA NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana NA NA NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA NA arabidopsis thaliana arabidopsis thaliana NA NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana NA arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana NA NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana NA NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA NA NA arabidopsis thaliana NA NA NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA NA NA NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA NA arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA NA arabidopsis thaliana NA arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana NA NA arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana NA arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana arabidopsis thaliana Substrate (hydroponic, soil..) NA NA soil soil soil NA soil soil NA soil soil soil soil soil soil NA soil soil NA soil soil soil soil soil soil NA soil NA soil soil soil NA soil soil soil soil NA NA NA soil soil NA soil soil NA NA soil soil NA soil soil soil soil soil soil soil soil soil soil NA soil soil soil soil soil soil soil soil NA NA NA soil NA NA soil soil NA soil soil NA soil NA soil soil soil soil soil soil soil NA NA soil soil NA soil soil soil soil soil NA soil soil soil NA soil soil soil soil NA soil soil soil soil NA soil soil soil soil soil soil soil soil soil soil soil soil NA soil soil soil NA soil soil soil soil soil NA soil soil soil soil soil soil soil soil NA soil soil soil soil NA soil soil soil NA soil soil soil soil soil soil soil NA soil soil soil soil NA soil soil NA soil soil NA soil soil soil soil soil soil soil soil soil soil soil soil soil NA soil soil soil soil soil soil soil soil soil soil soil soil soil soil NA soil NA NA soil soil NA soil NA soil soil soil soil soil soil NA soil NA NA NA soil soil soil soil soil soil NA NA soil soil soil NA soil soil NA soil soil NA soil soil soil soil soil NA NA soil soil soil soil soil NA NA soil soil NA soil soil NA soil soil soil NA NA soil soil NA NA soil soil soil soil NA soil soil soil soil soil NA soil soil soil soil soil soil soil NA soil NA soil NA soil soil NA soil soil NA soil soil soil soil soil NA soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil NA soil soil soil soil NA soil soil NA NA soil soil NA soil soil NA soil soil soil soil NA soil soil soil soil soil NA soil soil NA soil soil soil soil soil soil soil soil soil soil NA soil NA soil soil soil soil soil soil NA NA soil soil soil soil soil NA soil soil soil soil soil soil soil NA soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil NA soil NA NA soil soil soil soil soil soil soil soil soil soil NA NA NA soil NA NA NA soil soil soil soil NA NA NA NA soil soil NA soil soil soil soil soil soil soil NA NA soil NA soil soil soil soil soil soil soil NA soil soil soil NA NA soil soil soil soil NA soil NA soil soil soil soil NA soil NA soil soil NA soil soil soil soil NA NA soil NA soil NA soil soil soil soil soil soil soil soil soil soil soil soil NA NA soil soil soil soil soil soil NA soil soil soil soil NA soil NA soil soil soil soil soil soil soil soil NA soil soil soil NA soil NA NA soil NA soil soil soil soil soil soil NA soil soil NA soil soil soil soil soil NA soil soil soil soil soil soil NA soil NA soil soil soil soil soil soil soil NA soil soil NA soil soil soil soil soil soil soil soil soil soil soil NA soil soil soil soil Tray-No 5 12 36 41 25 2 26 50 60 42 31 24 12 34 45 8 22 22 59 55 23 44 31 11 49 7 28 8 30 44 47 13 16 36 52 25 63 4 62 57 12 2 14 34 19 2 15 28 42 6 13 31 13 21 6 49 20 19 28 37 42 41 50 39 54 52 13 62 21 7 17 51 5 2 25 32 3 37 65 mm 59 2 28 53 11 28 46 48 55 5 14 29 23 13 17 38 18 30 15 34 18 13 27 2 11 23 56 22 18 58 34 23 54 10 26 45 33 14 55 47 37 56 26 28 49 17 68 51 12 43 5 49 37 35 32 35 3 48 7 6 53 32 38 17 12 6 10 38 57 49 3 24 52 48 23 32 24 34 33 18 56 59 5 34 32 16 31 63 28 36 11 40 37 8 14 23 15 52 21 20 32 5 26 20 61 47 53 5 44 15 52 43 20 29 44 27 56 48 46 56 60 47 33 29 11 29 49 42 59 55 2 30 18 42 42 56 7 4 27 65 26 mm 35 19 40 57 64 44 9 10 32 8 36 2 48 17 7 43 41 6 16 45 46 17 20 mm 4 16 36 58 28 45 41 2 46 47 4 44 17 2 41 26 33 39 24 21 50 28 mm 52 31 7 54 38 55 42 11 22 9 8 54 39 18 35 54 27 18 44 25 62 8 6 39 49 6 8 36 57 55 29 26 32 42 4 25 45 29 50 28 58 53 30 24 57 33 33 50 21 31 13 8 29 45 5 19 49 30 34 9 27 51 7 66 16 60 30 60 9 7 35 16 54 53 4 35 20 62 58 6 4 55 38 2 57 24 24 48 10 44 30 40 30 40 25 44 64 12 25 40 39 24 50 3 60 29 9 39 61 38 2 37 51 8 21 46 26 38 6 50 26 35 40 48 22 33 62 56 41 21 36 10 15 26 40 58 21 14 35 43 33 31 11 57 23 31 32 23 12 4 3 4 35 2 3 67 58 22 17 20 20 43 55 61 25 22 10 14 36 52 38 59 24 53 11 2 63 9 41 14 17 18 50 59 13 5 14 9 42 64 3 39 45 19 43 31 17 47 23 27 34 21 36 11 65 37 22 10 59 25 46 37 mm 32 60 22 19 16 19 58 58 34 7 37 51 60 57 63 18 38 63 40 15 51 43 51 47 16 56 6 39 27 16 15 25 3 15 13 24 54 35 39 27 41 3 15 12 43 11 46 4 5 10 64 31 43 15 29 61 53 66 64 48 61 36 22 14 19 51 12 18 40 53 45 16 13 27 23 9 61 47 21 66 30 14 9 10 29 10 8 19 12 7 33 46 27 30 19 20 41 20 9 54 52 34 33 Treatment (light, fertilzer...) NA NA normal normal normal NA normal normal NA normal normal normal normal normal normal NA normal normal NA normal normal normal normal normal normal NA normal NA normal normal normal NA normal normal normal normal NA NA NA normal normal NA normal normal NA NA normal normal NA normal normal normal normal normal normal normal normal normal normal NA normal normal normal normal normal normal normal normal NA NA NA normal NA NA normal normal NA normal normal NA normal NA normal normal normal normal normal normal normal NA NA normal normal NA normal normal normal normal normal NA normal normal normal NA normal normal normal normal NA normal normal normal normal NA normal normal normal normal normal normal normal normal normal normal normal normal NA normal normal normal NA normal normal normal normal normal NA normal normal normal normal normal normal normal normal NA normal normal normal normal NA normal normal normal NA normal normal normal normal normal normal normal NA normal normal normal normal NA normal normal NA normal normal NA normal normal normal normal normal normal normal normal normal normal normal normal normal NA normal normal normal normal normal normal normal normal normal normal normal normal normal normal NA normal NA NA normal normal NA normal NA normal normal normal normal normal normal NA normal NA NA NA normal normal normal normal normal normal NA NA normal normal normal NA normal normal NA normal normal NA normal normal normal normal normal NA NA normal normal normal normal normal NA NA normal normal NA normal normal NA normal normal normal NA NA normal normal NA NA normal normal normal normal NA normal normal normal normal normal NA normal normal normal normal normal normal normal NA normal NA normal NA normal normal NA normal normal NA normal normal normal normal normal NA normal normal normal normal normal normal normal normal normal normal normal normal normal normal normal normal normal normal normal NA normal normal normal normal NA normal normal NA NA normal normal NA normal normal NA normal normal normal normal NA normal normal normal normal normal NA normal normal NA normal normal normal normal normal normal normal normal normal normal NA normal NA normal normal normal normal normal normal NA NA normal normal normal normal normal NA normal normal normal normal normal normal normal NA normal normal normal normal normal normal normal normal normal normal normal normal normal normal normal normal NA normal NA NA normal normal normal normal normal normal normal normal normal normal NA NA NA normal NA NA NA normal normal normal normal NA NA NA NA normal normal NA normal normal normal normal normal normal normal NA NA normal NA normal normal normal normal normal normal normal NA normal normal normal NA NA normal normal normal normal NA normal NA normal normal normal normal NA normal NA normal normal NA normal normal normal normal NA NA normal NA normal NA normal normal normal normal normal normal normal normal normal normal normal normal NA NA normal normal normal normal normal normal NA normal normal normal normal NA normal NA normal normal normal normal normal normal normal normal NA normal normal normal NA normal NA NA normal NA normal normal normal normal normal normal NA normal normal NA normal normal normal normal normal NA normal normal normal normal normal normal NA normal NA normal normal normal normal normal normal normal NA normal normal NA normal normal normal normal normal normal normal normal normal normal normal NA normal normal normal normal Vial-ID a 200 40 131 198 299 qc a 76 341 a 200 302 694 685 551 692 25 a 12 690 207 a 100 16 580 511 713 106 350 a 25 263 a 25 643 212 301 45 362 629 541 244 a 6 bl 1.7 a 50 33 167 qc a 351 623 75 qc a 368 246 190 338 20 186 363 321 556 614 175 563 617 165 153 711 615 190 24 548 332 21 85 a 50 65 287 bl 2.0 qc a 264 314 mm 198 365 mm 342 qc a 628 130 336 176 632 173 549 a 100 bl 2.0 69 695 bl 1.7 689 7 56 644 568 150 327 160 356 qc a 542 701 22 651 70 213 295 357 360 bl 2.0 181 718 340 649 108 94 358 86 294 227 660 45 a 200 48 72 281 bl 2.0 723 297 661 698 510 mm 369 330 725 552 655 192 572 346 a 100 619 710 118 202 mm 290 292 318 95 697 280 201 215 46 109 334 a 100 688 653 366 169 a 25 231 630 bl 0.7 52 162 a 12 115 289 331 613 156 180 172 714 575 567 124 375 506 bl 2.0 232 582 376 622 135 77 512 164 119 13 272 329 543 6 145 657 bl 0.7 125 98 700 a 6 36 qc a 196 638 216 217 312 17 a 200 637 a 100 110 mm 188 161 225 576 345 298 25 30 300 324 282 qc a 1 151 a 25 621 243 a 50 39 647 30 266 38 mm bl 1.0 245 719 343 373 228 185 qc a 620 5 bl 0.7 203 364 qc a 204 152 187 175 100 233 219 120 mm 133 178 154 226 170 31 311 54 125 10 20 19 303 141 62 544 11 274 200 285 a 12 570 a 50 234 113 a 50 102 78 a 25 339 502 579 195 59 bl 1.3 652 218 707 505 58 107 134 163 696 208 645 184 230 170 352 139 40 633 626 a 100 55 18 71 296 a 12 73 504 15 a 200 684 347 130 356 222 a 25 635 577 32 639 a 200 636 70 42 349 625 bl 1.3 307 328 qc a 81 355 320 117 372 503 159 315 26 316 105 61 a 50 182 310 704 304 686 4 mm a 12 145 648 631 550 179 qc a 288 224 9 658 374 210 709 10 501 8 220 12 716 354 283 37 104 221 65 513 140 641 275 191 a 50 313 50 155 525 578 693 273 348 83 29 367 581 28 bl 0.3 mm a 200 47 qc A mm a 100 565 642 64 157 80 195 a 6 a 6 265 57 bl 1.0 659 193 43 291 371 51 23 bl 0.3 qc a 49 a 6 205 35 75 554 103 120 112 5 199 63 97 a 200 mm 183 717 333 209 135 293 bl 2.0 158 200 44 574 160 27 a 25 706 171 a 6 560 566 722 720 mm 140 50 90 627 60 166 612 53 194 508 705 507 558 101 564 79 634 a 100 180 105 361 616 545 168 286 a 12 150 640 687 569 55 509 mm 654 323 624 724 699 82 211 691 mm 562 156 553 35 721 0+2 bl 1.0 80 a 12 305 317 353 185 559 547 a 50 138 14 a 25 229 650 337 132 15 bl 1.3 279 646 715 68 573 174 115 214 a 6 344 110 359 123 702 555 571 bl 0.3 656 67 a 12 147 128 561 284 223 165 708 270 306 308 148 a 6 137 546 197 319 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 2027729e-091c-4f23-87aa-2d40d8a5c67c Pyroglutamic acid Lactam M000037 101 DL- C5H7NO3 InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) 149-87-1 ChEBI:16010 C01879 pyroglutamate 4f0fa9b6-514f-4ff4-98cc-0009bc08eb80 Pyroglutamic acid (2TMS) A153002 101 C11H23NO3Si2 213608-51-6 True False False 1 53.93188 0.3286465 1.586072 0.5019963 14.54742 1.022739 1.887082 0.1797473 22.66768 3.631699 0.9147067 2.177018 1.061011 1.683077 0.2732746 0.3351312 9.120751 3.51132 7.598339 1.558924 1.221398 0.4809885 20.74864 8.461974 0.09810745 0.8226787 1.796628 1.163109 0.7006197 8.719047 4.915311 0.2881298 2.422781 0.555092 6.746976 0.4516269 0.1884948 1.884298 4.531628 1.74519 4.40104 12.23888 0.3438251 2.330914 20.57331 0.1894851 2.693175 13.51201 0.235086 5.067027 3.627692 0.5493309 2.323577 2.260633 1.203953 6.556293 0.405153 0.7388138 10.73871 9.792056 7.648843 0.2711877 30.62738 4.256088 3.900775 0.6446149 5.147233 2.751019 3.12411 1.565829 1.697029 5.111047 1.552707 0.887496 38.06065 1.907018 6.169148 96.46506 0.3718107 17.30058 1.409106 0.6011689 0.496602 1.736205 0.2259288 8.701241 4.459049 10.24272 1.007047 0.3704499 12.618 27.23717 1.127967 2.351232 0.5103766 0.931545 9.596375 6.742194 24.53894 4.105904 7.572954 8.948643 20.83037 3.86544 0.2434865 2.170638 9.215137 1.421988 6.118035 8.468815 0.6939865 9.981432 3.599875 3.649839 2.613821 4.173417 12.47995 1.391116 21.28124 1.772566 11.42037 0.4429401 26.14605 35.53635 0.880951 10.01115 5.962953 8.53451 0.7988718 10.23573 4.533857 0.6136446 30.76397 10.3709 0.5766551 23.02796 16.91507 4.673923 13.22886 1.541525 2.677162 10.21624 12.12715 3.604182 5.09006 12.88585 44.40018 4.667826 5.818214 0.2234231 3.809729 4.285775 7.768788 22.17426 5.888217 8.498507 4.127919 11.61191 3.977932 3.491648 0.3061005 4.423364 0.7002621 1.16779 14.72066 0.4143211 10.12866 14.98089 0.04502472 4.004655 13.53679 0.5385216 3.480376 5.024462 35.97586 5.104921 11.8451 10.69702 1.378113 14.84992 1.013238 0.8639106 12.07878 33.23058 0.6951779 0.3489719 4.509286 3.820619 1.378996 4.010811 9.728484 2.269159 2.671697 1.086196 5.372629 1.351762 12.3279 0.8333727 0.9755537 7.097848 2.705195 0.4488849 0.186073 21.45196 4.537557 3.541314 0.3710192 3.355591 4.084988 9.2025 1.721352 20.27954 0.4266639 8.560106 4.595121 84.4912 8.052302 5.709426 6.105802 12.30141 15.36117 0.2395088 0.1201692 0.1434883 12.37912 1.120093 4.45842 1.518146 3.900256 17.10645 0.1720244 0.6410522 3.187804 1.215748 2.265618 23.12427 0.719146 0.6788679 10.1662 77.83157 0.984058 15.63497 31.45897 0.8013424 12.47574 8.794651 13.31486 18.51953 2.646252 3.432589 11.79722 1.22818 6.442477 6.307325 9.892502 5.739854 12.8774 4.07734 8.051428 2.567718 5.337523 83.61972 16.15102 1.928471 4.093669 9.415349 11.58492 2.489424 2.610234 3.59351 10.13067 3.07686 0.08394502 16.20778 1.728569 2.574186 13.55995 7.343179 6.848653 1.603845 19.52607 1.52466 0.7261318 18.21915 0.9501691 7.45049 22.867 2.441068 3.03153 0.9537389 0.8843006 0.4392977 8.537798 1.450501 5.341677 3.226616 0.1563803 3.496836 12.17854 0.9790375 2.237567 14.09648 10.81943 4.962042 5.759191 5.38898 0.3040451 4.270731 9.317596 22.87988 7.651999 2.908459 0.5967011 13.41635 8.136983 4.944223 3.032956 20.1393 3.220628 1.277888 0.3195682 7.042488 0.6690682 0.08416443 26.34111 8.5299 2.846685 7.738784 8.342796 11.07253 0.1008128 5.355444 6.383179 3.052901 0.2606314 25.01736 1.06097 4.582298 1.415154 0.2656199 0.05866687 0.7424334 2.054325 6.756118 35.92167 1.143129 1.182344 3.457389 2.746466 1.162357 0.6131234 3.831814 0.8686375 4.587419 0.9086832 4.964058 5.308013 3.245537 5.456595 9.855337 7.670832 0.2391406 1.766712 5.427598 40.28886 0.08240049 15.70222 4.336226 0.2759427 4.035254 1.857927 15.56661 0.5456384 4.269485 13.56609 0.7962781 10.56817 27.45238 4.622897 0.09789662 12.10489 1.73417 32.986 2.936531 2.155125 3.499895 1.802373 11.95892 21.61506 7.456798 2.735032 23.02835 2.254445 3.209309 1.524059 11.48216 2.832253 3.116915 0.6791208 9.54087 2.486848 6.317677 5.789266 1.933359 1.010106 12.81323 5.387675 0.2435266 0.006575746 9.330632 38.35962 25.48755 6.17645 1.441608 27.71601 15.67656 9.242059 1.393839 3.901941 2.578262 2.416641 14.63245 0.2989649 0.2536637 1.508923 2.656289 0.2093159 6.422996 1.373093 2.39633 1.075298 7.474609 1.845513 1.390749 7.355975 1.78066 0.06304371 3.465914 2.79493 2.071457 7.769696 14.27063 4.668514 0.7037436 1.383392 1.276593 6.466968 27.26683 40.69419 4.399103 7.663151 0.4550191 1.68005 8.253231 2.70833 0.334361 2.519258 27.29291 4.528877 3.418394 10.32279 15.04933 2.490303 0.1957308 10.73939 0.1673703 4.210473 9.520192 1.517496 6.227979 100 8.853537 2.617288 3.328227 3.970921 0.9321275 5.711872 3.379152 3.068448 3.482829 2.389932 5.200904 15.79957 13.25202 4.134096 13.28957 1.914126 8.226447 10.36368 11.96485 22.94494 9.216742 0.01266459 5.943127 4.193452 1.053532 0.4134347 0.6587582 1.124733 2.921341 0.191159 0.3110653 1.635014 22.65577 23.6305 1.770509 0.137098 7.996778 3.30995 4.188643 14.46464 9.746344 31.12408 2.289485 5.238976 8.607161 0.1405322 3.15418 2.73496 1.386229 1.147425 0.5281062 3.790604 5.015222 5.750088 10.42474 6.436262 3.905122 2.587551 0.4782353 8.331281 0.5083795 0.5477486 1.663762 2.358395 18.09788 0.1390055 6.078872 1.325207 3.622072 5.303367 4.878543 7.32499 0.001997493 0.8304304 2.495332 0.2276113 29.21875 8.234444 3.988249 10.49451 1.704733 0.4938013 0.1106511 5.409488 2.673013 4.75316 1.376003 8.302835 0.9987976 4.849268 14.30219 1.504935 15.97745 3.572313 0.001697792 3.474434 11.21223 2.708284 31.09045 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 True False 1 1.923483 1.073676 0.2674725 1.419827 1.336589 5.170504 1.737993 1.110915 1.070119 0.2913829 0.1334606 0.4903582 0.4221728 0.3012838 0.8658218 11.32758 0.8785681 0.8817874 0.837156 0.03207241 1.763666 0.06526922 1.39478 1.36061 1.973998 1.207705 0.4120925 1.362506 0.2330779 0.2732159 0.1118253 1.070975 1.012047 0.07823128 0.4142869 0.399706 11.80415 2.601448 0.1350885 3.217158 4.967196 1.37167 1.029126 0.7581747 1.97701 0.6220471 1.188776 0.6155821 2.983315 0.2011266 0.2807167 0.9563151 2.599125 1.863842 0.4422641 1.738233 0.4723796 0.5859062 0.4390659 0.2193428 0.1830067 0.03169439 0.2691692 0.07773827 0.4919746 3.882386 0.05260421 0.9228815 2.078249 0.8811522 0.449383 4.999324 9.04995 2.296232 1.319251 30.9625 0.2007072 0.8214527 25.16575 0.1362227 2.87591 1.577495 3.27945 3.845501 0.1541287 0.04971692 0.3176608 0.2329895 1.55312 0.9947116 0.296806 3.656141 1.017507 2.521088 5.38655 2.310837 0.968786 2.304809 0.5171372 1.387052 1.713607 0.4531507 18.91278 0.3763506 1.765637 0.18311 1.502195 0.8521178 0.6194646 0.07260606 0.227302 0.598471 1.651594 1.689835 2.254652 0.4292398 2.685611 0.9043608 0.2634836 0.2487496 0.1499749 2.038547 1.346053 0.2159275 1.406413 0.05725333 1.518655 2.21022 0.04223901 5.524707 0.1694127 0.249751 0.3372722 1.277377 1.028533 29.87395 0.2846979 2.881736 0.5437049 0.6844566 0.2792771 0.2686366 0.3805304 0.9204532 2.833035 1.217222 1.272091 0.0561498 0.05401827 76.11777 0.8696596 0.2173686 0.8095706 0.1072707 1.817724 1.061628 0.9118651 0.7724504 0.1969316 0.5020996 2.154634 0.061862 0.06405817 0.3780727 2.260059 0.2826902 0.7856221 1.615856 0.8488461 0.3429969 0.1126837 1.037075 1.970838 0.9764018 0.6159104 0.1356786 0.2553154 1.555703 0.3390238 1.091628 0.7532218 0.3697926 0.9545688 0.1158206 0.2020542 3.10784 0.3518754 3.313227 0.04628041 0.1563578 0.8911752 0.4277105 1.442377 2.557801 0.4892208 0.1071676 0.2829096 0.667955 0.03195715 0.2722221 0.5636629 0.1378143 0.6795095 0.5780562 0.04551875 0.04083162 1.330707 0.5724756 7.735045 0.2913965 2.022251 0.06024319 0.6693953 0.4299197 0.6435348 2.331279 1.456765 0.5528609 0.6092544 10.55834 0.2111112 0.861341 0.3240854 0.4216309 0.8915938 0.2335752 1.19682 0.9469485 1.253345 2.804892 0.4279489 7.706594 0.3709255 1.303385 1.146394 0.7962741 0.2576393 1.476653 0.7164954 0.5289013 1.020309 3.048839 0.1511781 8.642833 0.9737558 0.9511542 1.884899 0.5872861 0.4448334 0.04857252 0.4592547 2.125256 0.1614233 0.4899594 1.832051 0.2773704 0.162078 15.38005 0.5969324 0.6549681 0.3692281 0.449044 0.6618571 1.376459 0.03257898 0.3519858 8.643812 0.7059043 0.2068592 3.526386 0.2414237 0.585577 0.1339739 0.3463777 3.159446 0.1829937 2.729061 1.2759 0.972575 0.8014027 0.5059516 0.107408 0.138782 0.8589169 2.674731 0.2245906 3.277162 0.2915449 2.263748 1.089838 0.1108196 0.3559881 1.622783 0.400286 0.04844454 0.1307524 0.6647985 0.7810134 0.3998028 0.339711 0.2189754 1.540156 0.3902587 0.510136 2.20291 0.4300583 0.08674844 0.1628573 0.4419113 0.3481477 2.71065 0.2026694 0.2381316 0.2713605 0.3409098 0.9589213 0.2263059 0.6638218 1.061288 1.235601 0.506304 3.0149 0.4066621 0.8818134 0.513397 0.888759 1.22732 0.09147841 0.06576921 1.326852 1.139412 2.992952 0.2102247 0.6909263 0.4860842 0.9706547 0.9252132 1.083022 1.408809 0.4542974 0.1235123 1.733012 0.16538 0.9203402 0.2404645 0.1743709 1.083705 2.957144 0.1572565 0.3530723 2.581381 0.549279 0.1000952 0.2893569 1.422935 0.3464947 0.912524 0.05980235 0.04411136 0.7405254 0.6360692 0.6492315 0.3704584 0.3637882 5.777677 0.4410385 0.2279763 0.1109387 1.484122 0.3682356 79.56192 14.42882 0.1186329 3.306172 0.2428038 0.03965919 0.08548391 2.956258 0.5170406 0.02467741 2.46534 2.074752 0.306707 1.566485 0.3607588 1.320434 0.4965438 1.124588 0.9713773 2.683754 0.2212102 0.7279115 1.498443 0.3621091 0.4117244 0.5481682 0.07942719 1.09667 5.684396 2.104058 0.1819024 0.3896582 0.199132 1.521132 0.9897358 0.6315536 0.1734872 0.04173465 1.072592 3.228341 0.4739163 0.8306895 0.4631703 0.4613916 0.2132628 1.358225 3.340475 33.75952 2.086095 0.4790605 11.40007 37.78764 0.02727826 0.9300488 1.784591 0.4661686 2.884596 0.7757624 0.3164071 0.1611512 0.246869 0.3413584 0.3530759 2.804354 2.092124 0.254128 1.833924 0.2969905 0.03233379 1.081903 1.210934 1.614197 12.04888 0.07419604 1.265035 0.1882827 0.2051402 3.080916 0.2592252 0.2770608 0.1331316 1.075771 1.365897 2.050832 1.814017 0.7243702 1.802114 100 5.83854 0.6277691 0.3618246 0.17666 0.5951695 2.236229 0.6890377 0.3400758 1.209095 0.683784 0.3065041 0.4210645 1.945328 0.03135499 0.06623203 1.056727 1.347665 0.5475163 0.1047219 0.4812147 1.606861 21.43335 0.4684432 0.661007 0.7486374 1.38832 0.9419382 2.539502 0.04954326 1.532907 0.2771159 2.294849 0.8766595 0.4341861 0.08373605 0.06797376 0.4839339 0.6127043 0.2154144 2.003493 0.3955298 0.2837176 0.3341948 1.359465 2.452551 0.1696335 2.260442 0.3322094 2.936462 0.1789161 0.3610297 0.2320838 1.062466 0.6471168 49.89764 1.836186 3.353853 0.5458891 0.08913824 0.2091185 0.335176 0.5530268 0.04880717 47.3998 0.583334 3.188959 0.2953734 1.069696 0.08669872 1.300549 4.326043 4.115612 0.05174584 2.534243 0.2282811 1.418844 0.360177 0.1781429 0.1859636 0.03568215 0.07362863 0.4714831 2.157922 0.7351753 0.3991691 0.6675698 0.7033557 0.2790145 0.9647454 2.102277 0.03425604 0.02773154 0.2720078 2.418613 3.001834 0.5808926 1.065272 0.980104 0.212221 0.6538948 0.5131265 1.10151 1.317717 0.5289527 2.229191 1.108676 2.002727 3.340648 1.034318 2.878035 0.748364 1.715679 0.3198434 0.6502088 0.1600163 2.490466 1.413925 0.9564871 0.4733634 0.264893 0.922007 4.770535 0.1089866 0.2900047 1.58688 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 e449a211-33fc-45f4-b4f4-03cde1d4f4bf Threonine (3TMS) A140001 101 C13H33NO3Si3 64569-35-3 True False False 1 100 0.3077469 13.4701 1.051196 10.35593 11.6248 2.78122 3.088048 51.64576 8.243689 9.402255 5.404242 8.984622 9.550076 1.094319 1.150524 1.988696 13.08213 18.25701 5.62674 13.48456 11.27746 3.146695 17.1284 3.058561 2.527362 7.41247 2.093207 8.564881 14.93508 14.8145 0.6763741 10.59413 7.834388 8.606663 6.602831 0.6557859 5.835 6.058748 14.82182 14.76276 15.38834 12.20504 10.53914 47.49446 3.426589 13.54191 39.77514 12.38296 13.45618 13.38813 2.69185 10.82039 20.79047 8.545034 36.66986 2.053404 8.291466 32.80377 45.23203 29.03127 6.121222 13.97236 7.934483 8.792515 5.537838 13.11888 13.31969 4.627084 8.70628 8.2397 22.59952 6.922528 3.363003 38.60522 9.113499 8.455378 81.29295 7.24489 49.49327 11.6097 13.96902 8.141073 14.31131 8.8584 51.40506 13.65804 26.81225 3.471242 1.129435 1.805163 0.8350925 5.200499 6.353314 11.13438 31.98203 2.753368 19.33805 5.26396 24.14906 19.71267 0.7072046 9.470477 5.802756 9.834517 43.4707 6.101005 20.51935 7.074422 23.2486 3.64522 21.14887 21.3646 31.00278 12.52969 7.194052 36.30802 7.990341 10.7001 8.195901 11.16211 83.47424 0.8309022 18.52511 12.17232 31.6477 4.00217 10.02985 23.02359 15.26459 10.95388 13.30089 8.793507 10.89948 12.94063 12.66609 40.64555 8.700928 6.290083 14.81552 8.439524 17.53809 31.5606 43.42648 63.87243 6.026375 17.61691 5.235822 16.32429 9.161099 13.2458 38.10396 17.9552 11.89933 27.18383 7.837166 8.324039 15.16829 10.18223 24.1091 4.319404 2.100376 13.5514 4.000183 14.45186 54.49339 0.2350495 4.44016 7.055146 7.231012 12.36034 16.96728 24.6191 19.27871 10.75168 18.53566 7.044596 20.89831 8.536715 7.302303 28.29659 12.43468 4.326125 7.948658 10.9042 3.983053 6.304577 17.87338 42.04723 10.38882 12.19138 4.784316 18.7029 3.784722 36.83785 8.15772 24.27528 20.15376 4.102354 0.2518489 8.747396 16.81466 10.85241 16.44242 15.40271 5.426006 19.68696 3.689131 37.50969 4.830426 16.70385 18.6823 93.17884 23.54803 15.8553 8.331102 9.483193 13.79571 2.363039 0.5281021 0.3290044 18.42957 7.991967 11.09557 14.54314 3.193884 24.69738 1.10483 7.189855 17.12944 2.212229 5.157845 15.38746 2.077203 7.89277 16.43111 98.21901 12.18923 7.464532 5.573522 23.91281 19.29165 37.74089 48.08912 6.972064 5.913669 37.46659 5.134008 21.54043 34.68113 19.50503 14.53439 39.56284 16.3515 12.01293 8.112544 20.89749 98.90524 9.980561 8.511006 29.15475 24.18409 34.62418 6.576191 5.18227 14.59081 29.84361 3.647105 0.2847844 13.55232 7.69779 14.12929 17.94959 35.87854 15.68468 4.69947 39.01274 3.320201 1.01754 14.99918 1.499416 21.66436 15.92175 8.635879 13.19231 4.201085 1.562545 3.699538 29.96903 8.62694 22.67162 3.38332 7.544131 5.532827 1.133693 9.338102 6.917445 52.47675 12.88761 23.58509 4.536515 14.96815 14.63754 15.63631 23.76412 16.62314 18.98099 18.21169 3.005593 11.56933 5.875509 9.781195 8.910093 11.12289 5.577203 3.680232 0.9162681 13.4004 12.51457 0.1821954 51.58284 9.173593 18.2948 24.74055 7.737523 22.71988 0.4494355 11.27561 9.259383 4.7453 9.818686 32.3104 10.84593 4.068815 2.892313 4.759871 4.89759 7.47423 23.43824 53.98521 2.630009 3.858808 10.17494 17.83803 9.192968 4.942441 13.1234 6.732058 7.1313 4.16505 19.2308 9.041103 6.153718 23.36577 12.17838 30.12771 3.371672 6.679607 3.680912 60.02061 0.4316703 55.24111 19.32088 13.62134 21.9858 14.88082 42.85505 3.695525 12.03536 6.841982 11.4846 26.51258 5.84172 5.532593 0.08328418 11.53559 4.97458 14.3138 4.267424 14.90345 10.31768 6.244099 10.46871 26.59662 7.271194 5.550242 21.79997 14.31887 12.96741 5.965053 18.90977 5.41155 12.8545 1.574221 30.72723 8.292959 15.7934 35.13438 8.706542 6.749318 7.296502 9.45646 8.790484 0.4284367 9.348424 31.96762 62.32873 14.72612 1.469449 51.93279 33.05745 6.206008 11.01447 4.366323 12.33626 11.77537 38.92146 0.3276205 0.5749745 8.365026 3.115289 10.08841 29.33334 5.534018 6.390135 9.467393 7.135604 6.23952 24.80298 5.464944 0.7516956 24.69619 3.385876 6.617338 14.72604 6.489844 28.86808 6.968913 6.921332 3.785346 28.48184 43.37822 79.16721 2.38274 41.95496 5.807189 4.933287 25.31147 12.38834 13.61237 24.16468 6.5516 21.66455 32.31716 7.114762 4.101755 4.189961 26.02128 0.2242294 5.69274 17.89398 13.24292 5.812995 90.17134 28.05705 5.448613 14.10998 14.19524 5.351561 19.25244 10.89773 6.463091 20.16829 14.80395 31.66297 13.89007 7.390101 15.47692 7.391188 7.39766 16.25371 15.51814 35.85445 61.31142 12.1411 1.205512 14.54807 15.03253 10.15915 0.8115895 13.69727 0.6614184 13.66825 3.264955 1.536119 20.07882 3.295386 17.54818 10.72517 10.31951 33.30974 21.63826 10.34811 17.68921 14.41213 80.76972 11.94909 29.2844 11.15597 0.1916197 7.201549 12.75599 1.859492 3.561313 4.248463 11.60006 19.37066 3.027528 1.03388 12.22809 28.3132 4.812677 0.4978855 9.371773 7.752073 9.290733 4.804586 6.56114 11.93493 6.064632 12.8573 9.446989 13.61302 40.31827 17.75717 32.03315 0.1431684 6.721566 20.20027 1.6517 16.63659 6.782354 8.358937 14.43033 11.20723 7.422791 0.5602804 37.77634 16.16573 10.96635 7.949037 11.05706 9.239011 1.798144 8.803946 8.63292 7.421828 25.71821 0.06006027 14.55182 2.548604 10.17436 20.70071 2bbbf2da-0914-425a-b8c3-da6a72567b32 Inositol-1-phosphate, myo- Polyol (Inositol, Phosphate) M000724 101 D-myo- C6H13O9P InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1 ChEBI:18169 C04006 Inositol-1-P 30bfbc24-d16f-448f-aeac-057aef97b2a7 myo-Inositol-1-phosphate (7TMS) A243001 101 C27H69O9PSi7 True False False 1 0.0514915 0.4152313 0.03497935 0.08891895 0.852344 0.0699111 0.06696755 0.2080065 0.05385435 0.1460581 0.05924216 0.092178 0.02103412 0.04083031 0.03254713 0.04964091 0.08096594 0.1587659 0.02467101 0.1849636 74.42307 0.04866159 83.34567 0.1451625 0.02712512 0.1989008 0.2238265 0.03601222 0.1000533 0.059627 0.04872811 0.9970495 0.03794387 0.1431493 0.1368949 0.06835394 0.1086444 0.05714256 0.07824411 0.1086524 0.6024275 0.08970711 46.62008 0.06777089 0.1925177 0.2185888 0.5163003 0.02524388 0.1268909 63.57465 0.03051264 0.05365693 0.1569829 0.03053646 0.04534557 0.03206896 0.1231471 0.04889256 0.3201132 0.05926292 0.1909784 0.04974989 0.08389953 0.0333929 0.1068623 0.02273652 0.02242417 87.14607 0.1359298 0.1847413 0.05104824 1.427693 0.5427486 0.178365 71.75505 0.04269813 0.221696 0.07328123 0.03855071 0.0561948 0.05379662 0.02656776 0.05737149 0.03789448 79.89217 0.1382797 0.04390895 0.06614675 0.3351394 0.04210243 0.1990813 0.02645044 0.07378414 0.1222996 0.08505008 0.1888123 0.04176991 0.1083297 0.08391438 0.04950658 0.08032006 0.2070318 0.04576888 0.02909236 0.06415392 0.1292176 0.07156167 0.0727101 0.4943561 0.2325822 0.260379 0.02266286 0.02178568 48.30376 2.302089 0.03163562 0.2663143 0.1283884 0.08310065 0.129588 0.08605774 0.06894982 0.0795681 0.08100199 0.1190258 0.07974362 0.0219826 0.04102709 0.2944925 0.08129951 56.23627 0.1316568 44.50508 0.0464706 0.4057145 0.07441456 0.1504031 0.1378062 0.105262 79.42379 0.03677786 0.02955527 0.05982125 0.04223661 0.0848016 0.02945078 0.07189688 0.03742065 0.06715161 0.09729631 100 0.04059059 0.02405347 0.03470834 0.0410566 0.1527272 0.1126738 0.2815299 0.05366053 0.04702715 0.06593073 0.07119006 0.04586358 0.9650446 64.59047 0.1402974 0.03059358 57.63622 0.2028714 0.07146424 0.0391103 0.089005 0.123958 0.02783283 0.04330241 0.07301033 0.1569949 0.1158015 0.03359606 0.1691374 0.03611402 0.1717388 0.181694 0.2850413 0.04317352 0.09036911 0.05266811 0.09069213 0.330554 0.1023796 0.08205274 ccfe9e0e-7ee9-4465-97f4-07017b19d9c1 NA254010 A254010 101 True False False 1 0.6649489 0.4442874 0.5747397 0.6279767 0.2949827 2.261996 0.4547623 0.3945282 0.2513826 0.6259787 1.077892 0.1903804 0.3972011 0.5792989 0.3660252 0.192574 0.2688711 0.8098221 0.1421117 0.2629501 0.1856322 0.2156266 2.007557 0.119719 71.19341 0.3509534 0.4103562 28.81552 0.2927744 0.5402322 0.7300251 0.2462494 0.2604685 0.5200071 0.7190953 0.7595583 2.262149 0.7410072 0.3554714 0.8027989 0.6305667 28.68801 0.3701382 0.7050254 1.239752 0.5752283 0.2151841 0.2825593 0.4916239 100 0.1564846 0.2879304 0.417126 0.325938 0.910351 0.3630565 0.4103017 0.3856267 0.5164575 0.2308826 0.9275397 0.9403574 0.1461883 0.3546291 0.3391595 0.8233758 0.2555271 0.1172126 27.02513 0.2713169 0.6625292 0.7802621 0.7182415 15.87188 0.2102398 0.8191628 0.2030119 0.3909023 0.2201519 0.2980799 0.1198994 0.4412494 0.2657325 21.73379 0.4078625 0.3312494 0.3248715 0.9921549 0.3172669 0.533559 0.5227099 0.6888747 0.3406174 0.6582343 0.6746007 0.4317574 0.4178441 0.714575 0.4167775 0.3248432 0.4361563 1.358566 0.3404178 0.2385555 0.1923872 0.2439518 44.69092 3.341606 0.6234809 0.3929641 0.3721593 0.2992301 0.6985042 0.4961441 0.2786752 0.4703625 0.4428875 0.6900808 0.2390176 0.1528785 0.1988136 1.138775 74.20686 0.3403404 32.5629 0.4618704 0.8956332 0.2112797 0.3361823 0.1991885 0.3554226 1.193138 0.9045699 89.17073 0.2596442 0.3756444 0.2967207 0.6273856 0.5129642 34.2478 0.2374707 0.2100163 0.109482 0.4757794 0.4595549 0.8293484 0.5033891 0.3495415 80.30942 0.8539651 0.37246 52.84851 0.5746791 0.272845 0.3303089 0.7788252 1.003918 0.4185078 0.4756845 0.5482615 0.2264085 0.3934093 0.4453546 0.7254009 0.5899059 0.556218 0.6230251 1.918134 0.5154844 0.6039767 6eb27547-4501-498a-88c3-7ef88b25eef1 Inositol-2-phosphate, myo- Polyol (Inositol, Phosphate) M000124 101 myo- C6H13O9P InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4+,5-,6+ CHEBI:62383 C01177 Inositol-2-P e530ea3c-bed0-495c-826f-07753560116c Inositol-2-phosphate, myo- (7TMS) A247001 101 C27H69O9PSi7 True False False 1 0.4854782 0.3556182 0.4254868 0.819038 0.4417764 0.6238576 0.6249768 0.3246655 0.3858085 0.5298027 0.3595335 0.8945988 0.3667988 0.4207607 0.04603015 0.5434296 0.3072706 0.4145145 0.3323901 0.3720029 0.3022005 0.3252379 74.83178 0.298044 88.93044 1.05474 0.6726744 0.5462554 0.6948765 0.2869696 0.2412352 0.7018785 0.4019947 0.8382565 0.4358952 0.4069338 0.6298754 0.9921265 0.6831424 0.4472365 0.5833343 63.10114 0.4258112 0.5120958 0.7419144 0.6617023 0.3906434 0.3469278 0.8830774 71.47695 0.999698 0.3375608 0.5937505 0.3443232 0.279871 0.7201768 0.6408209 0.3957812 0.4314366 0.4067825 0.5728271 0.9029 0.23953 0.523514 0.3695736 0.6461216 0.5955925 0.4577872 0.3655632 95.71742 0.53406 0.5027546 0.4005425 0.425632 0.4184687 90.0172 0.6594627 0.5152274 0.2826661 0.2797958 0.2907668 0.2841007 91.43604 0.3685434 0.399947 0.4773512 0.3839594 0.4424128 0.2072525 0.4496473 0.3944964 0.3429974 0.7682015 0.4405547 0.4418668 0.7330158 0.561918 0.5394818 0.3375595 0.1708256 0.6777256 0.7063739 0.5112338 59.10575 0.6784019 0.3741096 0.3415734 0.3152859 0.7263148 0.8174794 0.9565952 0.5145104 0.356662 0.2451194 0.311465 60.55173 0.3525276 49.46943 0.3884813 0.6121407 0.3031273 0.6406083 3.421159 1.095394 0.55183 81.9772 0.8281949 0.4400095 0.377545 0.668631 0.4368266 0.4052134 0.2518241 0.3682902 100 0.4158783 0.8825354 0.755097 0.9892267 0.4346517 0.6736409 0.7911015 0.4179934 0.4160801 5.914618 64.69596 0.3868086 59.83545 0.3210277 0.2748593 0.6994762 0.6441358 0.8088021 0.3083648 0.4223046 0.3178849 0.654729 0.5156718 0.4111637 0.3262035 0.366367 0.3545603 0.4724263 0.5739846 c4bdc5a6-a425-46f0-b6eb-7957c46956de Sinapic acid, cis- Acid (Phenylpropanoic) M000648 101 Z- C11H12O5 InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3- ChEBI:589794 C00482 6b6dd2e1-0a81-4c90-b061-08678a2e0d3c Sinapic acid, cis- (2TMS) A207001 101 C17H28O5Si2 True False False 1 2.07872 0.4375699 1.521046 2.464431 2.449283 1.43633 1.327682 2.574053 3.576563 5.152045 1.024833 2.304523 1.44274 1.981832 0.7512041 0.4541869 1.241529 1.284572 2.406196 1.710476 0.9235433 0.7403228 1.634008 4.036332 2.608422 0.682885 3.081073 0.5302413 1.162953 4.466688 5.598709 0.467778 2.35404 1.819283 2.547703 1.531454 0.5963654 1.205004 2.456022 1.564771 2.651387 3.020301 1.301085 0.7297926 4.341289 0.5365142 1.334906 2.533742 0.7240769 3.757171 0.8639948 1.401954 2.16992 1.466948 1.206401 2.333327 4.381746 1.797162 1.463559 5.375853 2.744869 1.320554 2.580665 2.156834 2.330301 0.6768073 5.342241 0.8841842 2.899567 0.6061879 3.101714 4.216472 2.774879 2.082366 1.043551 3.09693 43.52382 0.6793003 3.709877 2.110022 3.392707 1.684709 1.552341 1.086484 5.969281 3.710351 1.819601 0.8521813 2.072657 1.981364 6.120236 1.170396 0.760519 1.001871 1.325929 1.286616 3.533993 1.568505 2.392029 2.385597 2.237454 4.81348 0.6642672 0.6513572 5.222833 2.114098 4.877748 3.53036 8.32795 2.13444 2.904539 1.676615 3.582442 2.927357 2.075951 10.26362 2.159548 1.988768 2.253444 1.880266 5.422362 3.749031 4.748037 4.426478 5.022257 1.702878 1.590295 2.726424 1.430464 2.642737 0.4409466 1.952035 3.355971 1.852195 5.515265 1.928384 2.390522 1.832483 0.7674218 2.15922 3.294731 8.513263 2.590689 6.374231 1.52692 1.022111 2.593959 4.983594 6.384604 1.739353 2.086319 3.988571 2.563058 1.321717 2.406832 1.7956 4.608994 9.873994 0.489858 3.160875 0.6672496 6.04177 8.601288 0.3660297 2.902953 1.283015 0.286263 2.655842 1.598302 4.286827 4.451292 2.151754 3.80877 1.699062 3.014971 1.398775 1.973581 3.220643 1.379699 2.726309 0.6750513 2.832635 1.95498 0.6524557 3.096416 4.705414 2.219518 4.3927 2.852103 3.218696 1.357186 1.482118 1.277591 0.9893563 2.495577 1.799258 0.3234665 3.724873 2.382327 1.269612 0.9019634 2.293757 1.465311 6.950038 1.916013 2.338787 0.8888071 1.767225 0.9300988 8.67908 1.424057 3.850447 1.848439 2.876213 2.574387 0.9591891 0.2350092 0.2560082 5.729213 0.6313209 5.172268 1.578815 3.001676 2.792711 0.3876826 1.548246 1.813896 0.7942435 2.537949 2.39551 2.371696 1.077497 5.950175 4.455403 1.0744 3.204051 0.8727373 2.570809 2.588334 1.980913 4.233647 2.826739 1.341492 5.939244 2.901021 2.531862 3.450243 3.488449 1.357571 1.88095 0.8996839 2.001986 3.44278 1.281191 5.837784 3.801325 0.9515015 2.232286 2.766375 1.684294 2.6748 6.130135 2.108089 4.703051 2.931436 0.1574588 5.821547 2.56433 1.212282 7.236578 2.566102 3.571008 1.363245 1.825471 2.093754 0.4477964 0.6267216 1.382533 3.242553 2.841717 0.9998994 1.434034 2.770325 0.6381917 2.131503 1.852619 2.005892 2.056606 2.571673 0.6505669 3.364274 1.278335 0.9805191 2.5357 6.047534 5.222208 2.103174 2.744966 2.385725 1.080121 2.333373 3.133566 2.572899 4.731993 1.494962 3.910475 2.333766 1.247553 3.443656 1.395218 3.622145 3.128201 1.296553 0.3212008 5.492799 1.691287 0.1285317 3.762489 1.400828 4.779785 0.9299003 2.498539 4.938257 0.7482451 2.573413 2.800762 1.96801 1.239134 5.765858 1.717875 2.116611 2.637597 1.172278 0.4415085 2.47741 4.003375 12.32539 1.610649 3.336259 2.423452 7.046489 3.320576 1.578784 2.390162 2.399086 1.718797 1.218126 0.9846088 4.526978 0.8152856 5.072137 2.150602 3.907237 1.539885 1.985443 3.867792 0.5796346 5.19958 1.294257 1.166035 2.807004 2.325469 3.7829 1.918257 3.46577 2.205482 1.276617 3.937595 2.901569 2.535655 0.08292475 4.240966 1.130329 6.38475 10.77915 2.758718 2.881766 2.714506 6.004591 4.135111 2.44199 1.541651 3.618589 1.835041 0.8944307 1.560341 5.209497 1.064895 3.752464 0.5156897 1.470534 1.381835 2.950589 1.693679 2.27828 1.581615 2.769399 2.886277 1.313651 0.7972465 2.068955 4.149078 3.321322 4.173462 2.793759 3.70392 2.018132 1.233151 1.241053 1.191675 0.7493402 1.730846 0.3530972 0.3901384 2.493906 1.446813 0.5741211 3.654695 5.973057 3.524348 2.311657 4.410506 1.841433 3.072442 0.1218887 3.171868 2.080386 1.81916 2.956932 2.386989 3.775148 0.6906624 0.9664622 2.49419 4.620559 5.45384 8.125412 3.192675 0.8216573 1.437165 1.240547 3.823135 0.7091959 4.467283 2.427335 0.9649374 1.465055 2.053662 1.505065 1.457074 4.68986 0.2534236 2.853909 4.932586 1.76155 2.898659 100 1.361057 1.810643 0.8398933 1.783381 0.5205252 1.248029 2.757425 6.093295 1.833105 2.264288 1.393343 2.369645 4.029737 3.225421 3.908471 0.8249176 1.888889 2.253036 1.845847 4.445433 3.241716 0.6746833 1.636447 1.898495 1.260057 0.6335932 0.4980592 0.636422 1.004341 0.485973 0.39999 1.743089 1.582616 0.9160157 0.8367094 5.735702 1.948825 2.435941 4.687862 3.26902 3.827227 1.269819 2.552311 1.981082 0.3845513 2.074046 2.528137 3.59348 2.236951 1.451231 2.297001 1.416593 3.447581 2.367728 2.111986 5.046902 1.268991 0.7848812 1.989295 1.249098 1.176386 0.9746894 2.239787 4.09058 1.641134 2.739955 2.699048 1.874642 3.37775 0.9804786 3.117994 0.1267934 1.813807 2.208495 1.651046 2.671576 1.889622 1.550073 1.437315 1.835767 0.6945665 0.2398763 2.801678 2.001583 2.604585 2.620956 1.82976 1.336707 1.753569 1.561676 1.270417 3.635834 1.919087 0.2288314 26.69025 3.461013 1.760092 3.150067 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 d29c76ea-fe7c-45e9-aeab-0bfe5d81663e Proline [+CO2] (2TMS) A159001 101 C13H25NO6Si2 True False False 1 100 0.06658483 0.7580535 3.306637 0.04240038 11.64519 0.06053377 0.1834843 2.974252 2.402991 0.3240466 2.293139 0.4196392 0.04674401 0.08048008 0.06368219 0.5619991 0.2484711 0.1672887 0.1466045 3.528856 1.639782 0.08197274 0.5298871 0.8201817 0.2943082 7.226134 0.05063929 3.449771 0.2677587 0.06205142 0.312684 0.06851062 0.3230817 2.747423 0.602647 1.701227 0.06991903 2.906989 0.06278336 0.3548229 0.1616444 0.466309 3.483098 0.2254414 0.7943493 0.1561661 0.08851134 0.5120256 5.862593 0.2161919 6.504284 0.09359878 0.3774934 0.3370188 0.7899237 1.43674 0.9648688 2.857448 0.05452567 2.473129 0.4901701 1.594156 0.1404242 0.4520933 1.272637 6.988437 0.1551624 0.2015638 0.2246576 0.4491175 0.6240166 1.297192 0.06496184 0.1910499 0.3553932 1.480028 1.746676 0.6513792 0.6044903 27.53951 0.1042858 0.4074478 0.2161329 6.854026 2.056583 0.5609155 0.729708 21.78367 9.517197 0.3365793 0.6230199 0.05295815 0.1887231 15.25167 0.9826561 0.325205 0.3674837 0.8598773 7.792307 0.1086676 0.1103004 0.5924347 0.2708359 0.2707205 1.351744 0.13676 0.08156694 0.2923644 1.482852 2.077584 0.2732425 0.1612206 0.6721763 0.2534275 1.299699 0.4093871 0.2150651 0.2134355 0.09839624 3.114516 0.2391439 7.232738 0.78839 1.328753 0.4806202 26.77491 0.1292881 0.2881838 0.3501398 1.000568 0.1401753 0.7857008 0.3494629 2.490712 1.292248 0.05542223 1.21874 0.2309988 0.1017785 0.2145113 0.1455694 21.70175 3.829087 0.7601311 5.882506 0.3668793 0.4963894 0.3431052 13.238 3.388517 0.1035733 0.5358586 0.1279686 0.4628968 0.2972901 0.8507927 0.02564291 0.2155398 1.719314 0.06276839 0.4522055 5.820189 0.3983836 5.826246 0.5849476 0.6592942 3.737065 5.795575 0.1377577 0.1436053 0.4482256 0.4495271 0.3027299 0.5794747 0.1466221 3.200255 0.8388692 2.353824 0.1182708 1.741665 6.4257 1.40972 0.107816 0.4595923 2.823428 0.231062 0.4762714 0.03113833 0.7196228 0.05070745 0.520429 2.197207 0.09800358 0.07083931 5.09318 0.1335982 0.02873521 7.077551 0.201331 1.842869 2.401212 0.3227558 0.2430568 0.1889597 0.2068796 0.3062734 0.3460743 0.07866199 3.269013 1.125723 1.023878 0.14623 3.467594 0.08908254 0.358566 0.6648532 0.4495549 1.590187 0.6655949 5.13591 0.6340995 0.05791445 0.0374749 0.3145546 12.65339 2.320624 0.0553805 1.656782 0.5842155 1.571129 0.4206435 4.995416 38.1049 0.3634523 0.2956098 0.1329457 8.994749 0.05535293 0.1391904 0.3010355 0.1084979 0.2180156 0.05992415 0.949178 0.4047555 0.8382405 0.2919788 0.1836135 1.44164 0.158828 0.1561793 0.2604259 1.688988 0.860918 4.546869 0.3487541 0.1910554 0.3418847 2.165174 1.341494 1.006844 2.544692 0.1099751 0.2211006 0.1831155 0.7228451 2.908756 1.158937 1.980789 0.796649 0.7600882 0.06695371 2.201064 1.809181 0.1565336 0.3320475 0.08444533 0.1092947 1.593913 4.307926 0.0652897 0.5496981 9.072121 6.318338 0.07064923 0.05937439 0.4412372 4.036976 0.3239263 0.696154 0.4710765 0.09410503 1.332919 1.34775 0.1964433 0.5073504 14.59052 1.140925 1.552627 3.388472 1.823962 1.817512 0.6367079 2.871009 0.3988526 0.7761626 0.1731346 0.5301641 2.333205 0.1921147 2.615007 7.066759 2.069392 0.5617693 0.08876879 0.1762145 0.09666958 0.257394 0.2116057 0.07009279 0.9267125 3.486717 11.92379 0.1283474 13.93697 0.08607741 0.6083577 19.96303 3.338786 2.031035 0.9845777 0.02432718 0.05619514 0.3916011 1.645393 0.5338143 0.3280576 0.6049334 3.283114 1.916709 0.2146802 0.3415702 7.296113 0.5257435 0.05037453 0.2066769 0.08501929 0.1519108 7.343526 12.26636 2.635919 0.3388503 0.06088044 0.3903852 0.3536143 0.08761142 0.6566195 0.9614175 0.2509767 0.1001126 0.7454346 0.1073286 4.075535 6.667584 0.3213991 3.011546 0.2859577 0.1830553 1.153823 0.3232097 0.7728982 3.087752 0.3195037 0.521489 0.2807359 3.207051 0.8346368 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 1.475569 0.7544981 2.027767 0.8187229 4.397151 0.9253325 1.705159 4.568086 100 2.306642 0.5789979 0.6647448 0.6692412 3.52182 0.4845242 0.6908903 0.7128325 16.50542 1.171186 1.273413 1.250161 0.9113588 2.497813 0.7355383 0.4676358 94.93485 1.186167 0.7921434 82.87366 0.6333104 3.747634 1.069607 94.4672 0.9897246 0.9552703 0.6508205 0.4693069 1.384985 0.6722931 1.766181 5.448163 0.4702161 1.134383 0.5257426 1.037545 0.4716648 0.6893404 1.312084 0.8315341 0.7410737 22.40934 0.7819807 0.7286392 0.9486405 0.9613433 64.58682 0.9733071 0.3518959 0.624078 41.79917 0.6861802 0.9179841 1.723927 0.5904998 0.5848868 1.125382 0.4671338 0.458199 6.434763 6689e110-85d0-445c-8056-108724435d89 NA A112003 101 True False False 1 17.77242 0.8749198 3.912756 7.420526 4.207164 1.844388 4.194458 7.533219 8.280182 6.288465 6.029639 2.334946 5.535775 2.846896 7.700901 2.11002 3.353177 2.231809 6.135484 8.971952 2.037614 5.409645 4.664602 2.487108 13.9047 1.695565 5.241711 7.859787 2.313483 6.822817 9.235663 0.8888644 1.972106 4.777551 3.604647 2.981499 5.565754 2.577053 17.02008 8.330958 2.190563 2.810081 2.742211 5.105321 1.18978 15.31785 1.085463 3.62149 2.789218 1.372892 5.912388 5.206947 3.06685 3.128281 5.708572 4.639768 3.453774 4.960418 1.826449 3.100173 4.25231 3.757086 5.397254 5.190454 7.071241 2.639149 2.096364 9.911538 1.508867 8.988467 1.140644 4.534976 2.996625 6.314745 3.934907 3.536626 34.34678 6.512961 5.655242 90.99266 4.037285 15.11513 3.969989 22.06137 1.586233 5.870026 5.169983 5.697057 4.876447 1.476211 2.657022 2.804024 3.389568 2.817519 4.350699 24.32158 2.402089 2.709093 1.20364 2.554013 3.058502 3.380121 2.278221 3.20532 2.792931 3.916985 8.054326 2.459934 1.19377 5.94986 6.11662 5.833934 4.201475 3.651576 7.172266 45.91307 2.423714 2.825602 5.248229 4.171672 2.887299 9.163929 4.961957 4.119425 3.17575 2.300149 7.02912 13.61527 3.769164 8.782537 1.875581 4.811424 5.083031 2.664946 2.471932 5.921967 38.49991 3.511697 1.63795 4.126635 6.222353 3.949277 6.636479 1.99312 2.080021 9.431623 0.9447837 2.289271 7.123612 12.29331 39.44785 3.906342 4.839413 9.560607 1.588977 2.862534 5.241343 5.234622 5.45806 1.966731 5.78621 5.932253 7.874637 7.018005 5.325126 6.787018 5.318705 2.610131 2.917707 3.632071 2.050595 4.774567 9.753406 7.616896 3.227569 3.149318 2.155552 5.187544 3.04847 4.293813 4.068877 4.419389 10.97631 2.351368 6.024128 4.982858 5.957572 1.152397 3.23544 2.405109 8.308829 3.40773 3.017823 7.292423 4.803088 6.886852 6.709095 6.886551 4.574367 6.470603 7.494691 6.886815 2.185823 3.807994 2.095116 2.132849 4.873074 7.888984 8.196593 8.284479 2.177895 4.021969 1.983304 6.153512 6.250595 4.063607 6.15147 11.82227 3.060452 3.460515 1.599269 100 2.461118 2.972132 3.111181 4.054571 6.190763 5.888445 0.6884714 0.7014816 7.19549 0.9819338 7.158403 2.103949 6.804557 2.999016 5.56642 4.608399 3.447263 5.991854 4.331224 5.891529 7.199069 4.049037 5.785916 95.39493 10.99709 1.864417 5.146168 5.1175 2.301244 6.968486 3.580126 14.68989 5.079497 5.338123 1.025794 7.658366 6.955832 5.628509 5.026951 2.764829 5.84432 2.712438 1.642451 3.385604 11.15306 3.023867 97.88059 5.322013 5.366195 1.239277 3.258596 2.987795 7.043621 3.955959 2.767312 6.081771 2.448531 0.6317272 11.15747 4.164268 3.883008 7.102545 5.430146 1.971884 3.046916 4.24072 5.552774 3.415308 1.258157 8.162263 6.555086 4.1264 1.593333 6.584182 6.340713 3.327609 6.810228 2.409439 2.443254 4.971204 5.349982 1.495857 3.595861 15.60201 3.398404 5.731398 7.704242 7.812668 6.866213 5.786493 2.765204 5.141361 4.362391 4.584041 3.19941 3.422564 6.367656 2.351313 11.27364 4.334882 3.153598 18.41355 3.225339 8.903392 3.231783 4.02072 8.67186 6.651033 6.525744 0.6054233 5.217328 2.183604 8.372898 2.202242 6.145954 5.136892 6.683486 2.846843 2.527552 6.096526 2.748403 22.96799 4.453438 2.275354 8.136148 5.694165 0.699002 1.474802 3.378677 3.715986 14.50727 6.118057 3.868358 3.275407 9.58141 4.587711 3.988706 8.341654 4.477838 2.889658 5.047155 1.691496 5.861634 3.002365 3.389189 1.752102 4.025656 5.040658 1.558864 6.840675 34.71218 10.1625 7.03349 1.228354 5.254736 7.802347 7.946338 14.26813 3.883685 7.616432 1.871606 3.549916 3.679417 3.323666 2.77167 0.6413196 3.733023 4.495767 6.697893 5.91981 4.473352 2.631079 4.327357 9.710047 7.041469 5.550951 5.44974 4.388699 2.75242 1.710678 3.404373 6.708286 3.395706 2.550921 1.063167 2.622365 2.696586 3.785834 2.391783 1.851394 5.139859 3.526704 3.633491 2.536439 2.738173 1.668716 1.226623 31.62529 1.695617 3.521968 2.783846 32.94992 6.061906 5.05886 2.787862 3.208677 3.420813 1.321481 3.581616 3.604579 3.767645 4.351454 4.13961 4.457325 1.363668 4.668588 14.32035 4.768402 8.796296 4.358018 5.50407 3.514079 1.786661 7.647851 2.275435 6.462445 7.684003 2.922955 3.466942 5.943841 7.661564 2.041863 0.5761465 1.432262 11.35226 6.114442 9.653887 32.29237 4.204476 3.660206 2.894207 3.79085 2.082108 2.721067 6.812154 5.482292 5.273775 6.292563 2.189629 2.87764 2.28173 5.216508 4.858376 4.748438 8.613881 3.408068 3.139565 3.558584 3.553103 98.76694 2.263804 7.495085 1.472089 2.380043 1.238243 4.926046 7.796149 18.3602 5.331297 1.031124 2.944073 4.664702 4.302335 11.30314 5.059604 2.756552 4.802645 10.15238 3.614699 8.891411 4.501481 5.247701 46.16621 3.762565 2.506531 3.241787 0.9040432 2.779749 3.137745 1.925181 1.993974 1.846086 26.23181 3.107309 3.042752 1.384552 26.31035 4.764825 5.060566 4.424373 4.274958 29.15451 2.507246 3.259712 2.231361 0.8282565 2.781746 0.5553266 2.508836 2.592021 5.732456 5.664473 9.286358 2.74367 4.932736 5.383172 3.792846 6.872982 7.288263 6.316594 16.15339 3.123565 2.518577 1.909595 2.41059 8.760098 1.977774 5.821597 5.605936 4.530287 3.829979 1.404589 1.840352 1.611147 2.807194 6.796257 7.645239 6.605531 2.159491 7.053575 3.221167 1.873306 1.102954 2.428245 3.753996 1.70417 5.607787 3.034365 2.533592 5.219024 4.759587 5.051016 6.300982 4.280196 3.5356 1.997274 7.103059 4.033194 9.905837 7.265434 3.724126 5.083072 6.200811 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 49.18654 2.922409 3.365265 13.38046 11.62625 29.96219 9.700513 7.452198 33.93922 9.792559 0.6696678 14.16528 0.4506647 14.33347 2.712391 0.997256 19.67233 4.929056 19.31652 6.679418 3.808916 4.194016 29.49216 7.03646 3.821648 3.70146 3.75442 3.980008 5.402917 2.889001 8.784801 3.460628 20.10313 3.700832 27.26174 4.56176 0.7653763 7.925463 8.501719 8.046769 19.52003 10.80486 2.687132 4.918653 23.79185 0.6391494 7.096583 26.86958 5.946795 18.65805 5.742983 1.767934 7.575616 1.728354 1.538683 9.546412 0.6504982 0.2768451 22.74858 4.239853 8.370773 5.698001 1.330913 10.28952 37.72588 2.12079 6.925101 6.126161 7.769411 4.964554 1.613276 32.6267 4.866401 5.639773 13.82629 0.2894204 15.38898 19.92923 6.486207 26.48217 9.74255 4.158092 7.362284 6.361415 0.6590627 11.41331 18.32187 13.95586 5.470134 21.44967 19.84671 12.87438 8.801716 4.805121 5.613589 11.03283 16.92845 9.13155 14.6907 24.18305 34.97185 41.63637 5.346907 7.037501 4.929971 8.378368 3.829891 21.98257 14.89121 14.93161 2.951609 10.38556 6.99591 7.59959 11.16683 1.92267 2.608759 5.853492 6.262647 0.9520912 1.925566 25.0974 4.277452 11.08598 7.687109 4.984351 5.919667 18.72066 7.509722 2.644332 9.693755 13.05872 7.671649 60.83703 20.44955 8.296876 4.061686 24.20516 10.47492 15.42128 4.522146 5.664974 6.743652 5.134956 22.32681 5.703725 6.318909 3.130792 6.983046 12.94967 10.06223 30.67745 2.409597 27.55343 5.393231 7.931275 18.54437 0.8108608 2.596063 11.2083 3.997323 4.063239 11.07814 1.845207 17.34207 4.323932 2.252555 1.160054 18.09612 1.943313 6.17336 6.543247 2.298674 4.83687 17.66265 4.340381 11.38302 32.36162 1.282938 2.173221 9.135151 31.06727 2.374224 5.85336 6.613847 4.202085 0.4273392 11.53741 14.28216 6.559983 6.895851 7.259379 11.24695 6.479515 10.79202 5.327524 9.153744 7.971488 0.5466291 0.3019515 6.887345 30.36198 6.540746 0.7388274 2.656754 8.882138 10.832 11.61108 38.96259 1.974236 17.30539 6.137588 19.2411 1.030455 11.35976 13.75634 55.25081 7.299354 5.234388 1.666198 2.039188 5.458685 0.4591101 7.745866 19.82688 15.30466 11.80607 3.51811 4.712708 4.963351 7.990791 7.358944 4.451113 5.112923 2.586912 18.10384 18.01653 1.165242 15.30916 4.325098 21.46084 9.754624 23.93078 24.17442 6.034526 10.01342 15.0918 3.8909 35.15909 7.790103 15.07281 7.15106 24.62806 6.776848 16.48864 11.81176 8.240138 22.58002 5.940724 4.96565 4.903405 9.473334 22.35791 5.128727 6.895963 7.039101 5.026295 6.737901 1.413039 49.85979 11.69418 3.071271 13.54258 4.80025 8.416435 6.057402 21.81624 6.678268 2.321954 70.65844 8.173409 24.22423 23.90134 8.79073 5.765531 9.841924 3.450763 3.263716 2.424648 9.739405 4.068839 1.692873 1.549914 7.352491 36.38015 3.166134 10.04435 12.29276 18.5482 2.430091 27.63032 6.49909 0.4947374 5.519868 9.654828 9.678904 11.1985 5.032042 9.59694 5.125238 12.7154 30.74258 5.051669 2.578815 7.82736 7.141257 1.850634 12.66215 4.660673 0.9484559 38.58728 45.42111 7.444413 9.411571 12.51651 8.778175 4.02721 12.17055 29.50422 12.80278 0.09664201 54.77058 4.444701 8.536137 7.444105 3.232617 0.1218439 5.810499 7.131434 25.64361 7.863439 4.003633 6.985747 8.498541 2.450899 10.81463 4.314937 14.69788 1.538899 2.284827 7.630145 5.671408 8.214512 7.247715 9.04752 7.170303 11.34351 18.79669 8.795583 9.570637 0.9440216 5.460791 20.11181 0.6163877 6.358358 7.787967 24.20342 4.150665 11.63445 4.338459 3.035622 11.83545 1.30249 33.31501 0.7398215 4.247489 4.104228 1.620508 14.49494 10.90727 9.858853 8.52445 16.24212 18.09702 7.561937 8.190722 11.04788 8.474151 10.70194 2.458914 33.39534 8.000168 4.653331 3.349878 11.13592 0.2416087 16.43872 3.908943 3.217678 5.740111 9.20085 13.74137 0.378124 2.016298 13.26255 11.51964 27.72345 8.668587 40.90069 14.12756 14.6377 100 11.90058 7.760798 9.323494 5.435119 27.5821 0.3042087 0.7068834 5.639462 6.273716 0.3564046 13.33585 12.06642 7.452249 3.17032 13.43366 8.48946 19.721 6.612252 0.2716077 4.84328 7.975332 6.187361 32.68604 33.44226 4.989533 1.850734 0.2362352 5.653834 4.144853 7.199993 37.83963 14.08867 11.51646 12.42204 2.168439 6.288148 9.364676 3.303093 5.564013 6.950007 6.153463 3.015076 20.01192 2.644768 4.079604 0.9931682 4.399981 0.7320278 60.73238 30.24718 1.556434 14.23483 26.90926 9.89797 4.896284 6.01128 6.370446 4.121471 4.961578 8.722631 4.667886 4.648032 8.370964 7.654583 5.06047 19.55512 11.32134 79.64901 7.849725 10.62941 16.30689 23.31928 4.99514 9.487918 2.460736 5.573363 3.266047 0.5223463 1.218586 3.742585 0.3040223 2.375684 0.2564248 3.693453 1.280957 13.09347 19.97241 4.280273 0.4948128 1.861983 2.227414 7.318542 3.837059 24.61215 10.39338 2.611056 9.333993 50.22594 2.376266 8.121267 0.03379712 7.623831 2.016724 4.16327 1.588631 17.35819 2.16195 52.11887 65.23946 8.03161 6.596037 5.299268 3.531298 16.25418 8.482557 2.126118 3.268047 3.991261 2.453999 1.050956 14.9795 4.138567 11.88464 4.729016 7.034813 4.332452 0.2219322 1.845628 3.847908 5.038892 1.741325 40.63716 16.55156 61.69618 12.00661 0.8987042 1.281747 8.298667 6.225662 33.15482 6.440828 11.0545 7.705297 38.54014 1.055448 7.729017 1.332881 4.03984 0.4093397 5.086143 33.80481 5.760306 5.119639 c01773fd-f731-4717-a3a9-f9dec1d61326 Rhamnose Sugar (Hexose, deoxy) M000590 101 L- C6H12O5 InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1 3615-41-6 ChEBI:16055 C00507 Rhamnose 0d564ab2-a79e-4eb8-a447-14f5b3a6dc8d Rhamnose (1MEOX) (4TMS) MP A172002 101 C19H47NO5Si4 True False False 1 10.80385 0.3803767 1.141598 0.7797605 1.747375 2.824586 1.466044 0.5322883 4.810705 1.200596 2.420502 1.626039 2.178527 1.466827 0.9256449 0.2397456 1.468268 1.045189 1.485921 1.101877 1.726276 1.956029 1.941977 1.858939 1.27002 0.4584176 1.585145 0.3488861 1.957674 1.525623 1.583254 0.4187073 1.673047 2.172082 1.902766 1.247598 0.112202 0.6654262 1.273438 1.191746 2.973803 2.492267 1.987479 0.6952713 3.944411 2.878734 1.44917 2.335352 1.98927 1.339302 1.38225 2.623434 1.903367 1.609568 2.105275 1.392708 2.482587 2.041934 1.753659 1.265772 1.616692 2.078643 2.559516 1.523726 1.465419 2.423207 1.562029 0.7367236 0.9023873 0.6794012 1.200147 3.39739 1.434578 1.332155 91.03374 1.220649 2.256061 89.94987 1.844116 3.714928 2.351772 1.091689 2.611736 1.50248 2.273895 1.458244 2.064844 1.959697 1.097106 2.127242 2.369443 1.897995 1.421063 2.273246 1.325103 1.689125 2.009582 1.780888 2.164223 3.743695 1.768807 2.152329 1.464157 2.08768 0.6279329 1.226906 1.573958 2.175227 1.905157 1.645628 2.816831 1.628457 1.897874 1.457486 1.527732 2.193551 1.522753 1.688712 2.768278 2.220588 3.39883 5.496655 0.5623683 1.703926 1.671994 2.022374 1.35293 2.943755 1.706913 2.192027 93.32251 1.720986 1.57687 2.701161 2.807194 2.470083 1.794427 1.921597 1.869826 2.114355 3.27896 1.347063 1.378906 1.726484 80.76546 1.661566 1.552023 1.292773 0.925903 1.619326 1.523751 2.113055 1.545017 1.967427 1.549563 2.341729 1.629821 2.391474 2.070108 2.214816 1.068199 0.340512 2.52095 1.225865 1.193595 2.246573 0.1716354 1.526917 1.483232 1.690288 2.092719 1.380551 2.924692 1.520126 2.30732 2.207272 1.834153 1.745616 2.970833 2.189652 2.122948 2.832526 2.225629 1.980575 1.342063 1.356644 2.295351 1.604946 2.170403 1.386582 1.314688 1.251425 1.877661 1.107221 2.115557 2.290128 1.367545 1.360111 2.282256 0.06604847 1.916364 3.146123 1.300277 2.043956 1.485859 1.511832 1.485786 1.388252 5.988146 2.026237 1.95844 1.036037 93.63373 1.417385 0.6814232 2.054567 2.407237 2.486361 1.088306 0.1960685 0.1805448 2.128835 1.876262 1.453307 2.556837 1.035738 2.147614 0.3089038 1.926518 1.217655 0.7029004 1.5825 3.771425 0.5596698 1.316187 1.763805 89.38838 2.050149 3.283849 2.403248 1.894115 2.258805 2.203252 4.008265 1.876977 1.113924 1.696456 2.46142 3.482527 1.916285 1.545151 1.559585 2.128762 0.9744887 1.904438 1.306644 1.201968 94.85451 2.35859 1.202973 1.270591 2.075795 2.010926 1.161879 1.055357 1.655066 1.330429 1.655328 0.1669906 2.32587 1.520854 1.619764 1.662525 1.940431 1.194515 1.360484 2.340421 1.57094 0.2465009 2.896405 0.7684792 2.64716 2.81523 0.8244154 1.258551 1.095795 0.2706375 1.951489 1.907329 1.863729 1.637837 1.468447 2.397691 1.452539 2.186311 2.156868 1.205685 1.809598 1.197677 1.146221 2.25674 1.304701 3.131618 1.362702 2.213271 2.134931 1.813413 1.619105 0.9273362 2.147983 2.525577 1.851224 1.588241 1.976868 1.233563 1.512408 0.2194403 1.486837 1.981189 0.1511422 5.842706 2.503231 2.384909 1.374441 2.569915 2.229105 0.2104905 1.919219 1.880786 1.359963 1.74852 5.444021 2.277015 1.274517 1.333511 2.444071 1.788102 1.18409 1.70275 3.489679 1.135074 2.794407 1.945978 0.7318676 2.715244 1.781274 1.271158 1.664106 1.339106 1.322396 1.151318 1.732756 0.6778867 1.589565 1.560094 1.750337 1.454232 1.240057 1.442077 96.26331 0.1860821 2.156049 1.766761 1.97244 1.640621 1.201046 3.464969 1.391647 2.077927 1.661816 2.523949 2.001912 2.544794 1.79026 0.07272219 2.641559 0.9096324 2.417626 1.439676 1.570798 1.797802 1.475579 1.780594 2.381436 3.012954 1.084279 2.538963 1.896003 1.745938 1.512814 2.01985 0.6574211 1.180655 0.4234683 1.676263 1.883891 2.05495 1.407745 1.019326 2.391876 1.501709 0.9447998 2.278463 2.124614 1.5498 64.69847 4.353843 1.213366 3.913138 83.61665 2.192132 2.166618 2.526285 1.164854 1.555532 0.8279746 2.431068 0.06765685 0.1246997 1.537328 1.33006 1.910455 1.615005 0.739848 1.56723 3.162628 1.61131 1.526119 2.372651 1.469016 0.1720771 1.495745 1.149289 1.278036 1.686853 1.390798 1.827044 1.083117 0.0326979 1.235915 1.477485 1.362874 5.83695 97.74561 1.029796 1.551234 2.276639 1.175752 1.446847 1.476313 1.288677 2.412793 1.242507 1.595655 1.743816 2.515738 0.4740826 2.704534 1.927068 0.09615559 1.565301 1.414276 1.473474 3.306146 100 1.546209 1.064211 0.8472713 1.46772 0.5930372 1.288078 1.499985 0.7295659 1.489299 1.697958 1.13297 2.157037 2.410851 1.633989 2.521089 1.383832 1.853222 1.700469 2.082211 2.906764 1.98932 0.8351607 2.134104 1.073789 0.9758708 0.1304239 1.000335 0.4678355 1.773742 1.783499 0.4861024 1.721341 64.55322 2.901577 2.067533 1.793361 3.35098 1.718857 1.345113 1.698806 2.030422 79.17756 1.719314 1.384382 1.835883 0.2589197 2.353254 1.211146 0.2805625 1.284929 1.31169 1.98937 1.43976 1.647045 3.026488 1.062307 1.582683 1.342253 0.306524 2.227674 1.74465 1.953026 1.038179 1.339797 1.838817 2.326514 2.219939 1.379508 1.697301 1.473248 0.976153 1.337155 0.05321727 2.851834 1.659012 2.112104 2.561989 1.810714 1.605334 1.919443 2.560279 1.447337 0.1569804 1.878572 1.36285 1.684136 1.535501 2.838714 1.31971 1.977009 2.496971 1.464112 2.386897 1.475396 0.03401666 0.5482392 2.318251 1.672346 3.411477 0474c672-d911-40e4-8ab7-15fa4d072a9c NA A311002 101 True False False 1 71.44815 6.171111 3.557017 11.77262 60.93716 17.20901 6.39559 15.15538 1.50307 16.34688 23.52998 23.00418 30.44652 6.987774 4.709838 3.724566 2.364774 1.556504 7.326462 6.124979 44.37502 3.037132 12.45674 11.04321 15.01013 17.36559 31.17928 11.65596 93.50494 6.903972 2.094171 6.604599 2.885701 26.75287 2.082031 2.244642 8.931518 6.6661 79.44039 10.02476 3.108585 36.94646 3.942587 23.88569 12.14267 15.75126 26.591 11.19032 75.91344 31.01118 5.240007 2.541386 4.972723 29.68289 22.08248 29.65883 27.38115 1.671334 2.006419 23.6251 67.36424 10.04886 3.06545 8.082191 25.82066 39.43384 39.51329 1.814298 16.46046 4.31175 17.00984 3.40562 2.193846 4.541882 1.987127 9.347856 2.246907 14.37074 6.00595 3.737343 24.86548 3.730766 27.16672 15.97664 27.71397 5.830621 3.257981 34.09116 44.6472 4.624218 49.93992 7.175867 25.83741 12.61086 21.21476 2.446222 30.03495 13.24223 4.027507 3.597802 3.474828 14.87311 23.50073 6.673843 10.5573 1.602255 4.8666 0.7293486 3.946638 2.540257 4.36552 43.99109 27.55766 4.422472 4.155367 4.655151 82.26927 2.686532 7.576431 83.10468 45.07951 2.715062 21.70955 93.58748 2.409277 16.91246 32.68115 4.161147 6.346466 62.39532 17.83087 3.992786 5.137165 2.688527 5.892336 22.62001 2.554559 1.951299 7.658113 2.913487 15.91997 1.876572 4.992396 30.77484 2.278142 12.95622 89.46516 31.96504 1.659195 4.900454 26.44677 2.381729 77.41747 28.64028 16.14186 46.77158 3.409565 3.721885 72.45579 3.426311 7.481455 2.413914 4.159416 8.679867 2.161467 86.80844 3.185824 83.67322 6.667439 5.506785 4.015382 8.270651 2.765142 1.655863 2.948596 26.64067 27.24467 71.00204 2.496904 4.877007 2.923708 2.556673 2.920413 11.65313 9.084139 38.39082 2.802646 2.023803 7.008081 2.411636 81.87136 55.99436 2.555543 52.57035 13.16248 14.97765 1.870654 1.982943 68.66205 92.76584 2.255445 6.151587 2.103906 35.34598 6.879469 2.598904 1.941262 11.43535 3.237265 36.11046 1.839638 5.515569 2.441654 3.909145 18.053 33.66717 1.529471 9.594245 3.362782 4.303398 28.57785 3.567529 8.168058 3.136142 5.789704 27.22304 0.7679226 16.50275 2.942726 7.995216 19.35264 5.079644 3.730924 2.809458 4.603175 11.28752 14.99193 2.608538 4.999291 2.609463 4.281275 8.448703 65.31689 4.159692 23.23326 7.981752 2.547591 3.013829 5.444514 4.64561 3.410238 56.48212 73.72207 4.999784 91.40193 7.64327 5.425987 20.6859 100 4.600337 2.305084 3.877698 20.25295 32.60901 2.085894 0.2604467 6.938249 64.38451 9.377376 19.04055 3.027879 2.824185 57.72388 4.771915 10.84096 58.6685 5.467715 3.915198 50.30526 27.02136 22.23146 37.58289 95.43819 54.35719 25.57091 12.86646 3.761242 1.670057 6.625763 8.238475 11.89828 19.33423 50.20988 2.459894 36.44888 71.28612 4.402357 5.851642 3.24938 12.68 12.16637 16.83297 3.968777 1.867771 7.481065 3.452773 11.12908 10.50676 3.066713 47.07645 5.965838 19.63945 3.382907 1.929321 10.28606 1.941564 43.23334 43.78749 1.136556 3.839738 10.67842 2.427043 3.180498 17.79518 52.12666 28.4424 3.261347 6.383247 7.328057 31.67621 32.75251 90.62961 4.142373 67.62747 11.76888 47.62868 4.571952 36.0486 17.12422 8.020292 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 91.52932 2.417254 35.88536 11.88446 22.56499 16.48279 38.4464 13.82796 57.38432 27.90585 5.592596 14.38196 6.163515 9.221466 27.77216 2.765278 21.01722 29.96574 20.20407 55.17294 4.022304 38.19161 25.57812 35.42255 11.86394 4.466318 31.92648 4.098411 16.09144 48.43333 35.91459 2.672682 42.43298 21.59797 38.63137 26.90819 1.737036 3.29322 8.3929 56.23647 39.93422 23.46493 47.14358 25.02855 6.27636 33.98217 6.897559 47.75581 23.58131 30.59447 44.31151 42.0319 15.06505 34.47882 4.71995 28.32605 78.91972 4.054172 13.9333 17.40904 79.2537 5.532469 23.55624 34.02572 55.11555 10.37492 24.59846 54.26663 7.701653 7.8025 5.424394 34.33267 2.135597 32.35034 35.20831 24.80074 61.43486 36.86114 42.56173 69.5295 31.24037 38.0686 33.17342 33.02731 39.41315 48.75509 16.08726 58.7764 12.526 19.871 1.482353 29.33694 27.43782 2.123115 32.2863 70.49986 45.04046 12.50457 3.111737 14.65025 29.53012 32.35247 29.85153 28.01082 25.17499 28.06242 50.68568 16.8868 5.486964 44.33884 42.06195 52.02801 33.17813 1.560682 62.19992 25.40274 39.11224 34.2067 42.98891 29.86932 10.84314 71.03326 49.16196 38.53193 10.79129 36.92271 54.05698 30.5013 34.59884 41.13394 2.178716 9.587974 39.59838 35.34166 6.927145 29.48265 45.79778 26.69918 34.76001 23.42712 47.74277 33.07909 48.37283 22.61717 34.6749 14.56148 35.36483 7.595438 41.92673 41.27485 62.0569 26.10515 49.04774 25.36572 8.502712 15.04316 30.34289 37.87007 49.79292 34.24074 46.68981 36.83739 12.79366 5.54945 13.08162 72.12402 23.90674 3.200196 32.79807 11.40846 1.733137 32.07479 94.18492 0.7483751 25.6963 16.72357 28.27027 38.25118 78.75029 42.45999 47.74809 29.41336 8.803716 9.268109 28.22441 15.89174 23.16587 2.032242 32.63798 49.12895 12.54168 23.54805 21.02526 45.00647 19.58086 74.99632 58.82031 54.48027 43.22231 28.39762 14.62354 59.12228 16.54999 29.70233 1.284573 11.89616 55.79144 13.39103 0.7540339 33.92226 31.60563 41.3799 17.43266 40.41855 40.4998 33.20414 63.19971 52.84823 13.14916 14.61926 9.438548 69.8877 48.09771 29.04589 28.80713 36.69513 34.80819 25.29925 1.497819 1.499328 30.76378 17.58506 46.02719 24.16128 32.01584 73.37188 2.118833 22.45225 44.31833 4.902246 26.84167 43.58475 19.2694 48.66666 43.17112 60.18385 2.717994 35.32627 33.5028 27.35814 47.03609 46.83678 21.16163 33.50301 21.48543 47.92072 1.845996 38.29366 13.49031 31.82898 39.72194 62.58834 53.83648 20.36745 8.95805 34.24539 26.78869 10.18376 71.03031 21.76688 41.8845 86.74243 30.22285 20.24466 46.46526 24.52934 52.23525 31.10109 36.95839 1.436301 45.45665 35.83072 34.06316 32.87155 5.519982 36.95283 36.87644 22.92162 40.90176 2.172503 46.84515 2.899668 49.05397 26.68436 9.415214 37.5346 40.24091 3.493441 11.63402 36.99749 9.347892 38.15575 42.80347 1.4889 9.821356 39.15956 14.00915 27.72745 43.4016 51.98551 22.5675 62.07537 31.40841 37.21092 12.72487 63.7339 36.89587 26.8707 40.8052 41.59794 22.46124 30.6576 24.20776 13.41735 49.77893 44.73476 32.1922 37.72593 2.305016 42.31985 43.87312 2.63734 46.06053 35.26577 61.30237 12.19104 36.00213 53.87403 1.135172 28.08568 32.56999 49.50257 9.640545 55.85188 13.90364 22.89565 39.02238 16.69417 6.157206 1.258968 34.64267 41.16182 39.625 34.32822 21.08102 34.68747 24.58805 19.16576 22.8309 46.93639 38.40285 48.52247 35.73775 9.725379 34.87078 6.749137 48.50877 22.06664 6.506466 22.91314 6.46067 53.2929 67.82757 1.830109 46.7241 26.30119 12.88172 6.59806 56.36586 36.4463 28.4925 28.55932 32.21439 31.88299 44.38103 29.86827 17.62192 0.8307601 42.51054 47.49744 30.35834 36.02491 8.689425 29.815 40.55692 34.68661 33.40142 53.70771 75.20047 41.42996 41.15524 32.31038 62.36868 63.60069 7.108732 42.05863 2.927184 14.96324 19.75037 19.08838 4.34462 43.28868 23.62793 22.5876 31.69759 10.79249 3.916 30.00371 1.537932 41.02145 41.19553 44.38797 20.0708 56.99195 21.3442 31.58471 32.49047 63.16072 54.95038 6.986127 22.64567 1.152645 1.477187 43.42823 39.12213 1.846287 7.575959 44.1951 33.05741 33.17595 24.74227 38.73484 54.80986 1.768104 26.19028 51.27166 1.689434 39.85972 51.99125 39.25893 21.48964 16.70474 54.03651 22.43338 0.6423675 20.45947 57.0917 46.40343 39.60014 51.28777 42.0403 6.955381 11.22638 17.52256 12.13894 45.42502 1.650539 44.96903 27.07209 63.3379 4.679283 16.7861 27.93298 5.300991 4.240882 55.56142 1.120653 14.62815 13.81772 9.611964 34.14033 100 13.14338 60.29041 7.782635 26.57974 4.369912 68.92496 40.04201 31.94147 47.88489 40.2823 4.095643 37.47239 35.10091 51.16084 42.82266 50.35995 39.86449 22.53573 20.06456 60.92226 40.07235 7.863074 22.05902 33.32118 47.32753 1.982495 40.70698 4.931479 4.654437 2.435385 3.565279 42.66762 43.01133 41.471 40.73804 14.55543 21.50727 5.216063 52.77136 44.12101 24.65902 51.68599 5.090343 78.60981 38.39515 1.873456 19.68764 0.5705969 2.576886 55.0524 5.003824 30.25271 36.71561 34.10244 59.01595 34.86851 40.1634 11.23663 39.40065 52.03236 2.018848 32.84996 21.36289 36.36733 18.94605 55.16535 1.283744 27.45921 8.472028 21.95022 53.06819 9.259327 73.65651 8.795273 52.90025 0.8017755 22.25702 56.50094 10.77421 32.24688 27.45407 7.74311 33.9615 1.495794 31.24065 50.27952 1.402912 41.02759 36.84288 13.5666 39.18139 34.77337 48.36398 25.94658 27.98412 50.4529 26.83037 37.77757 0.409925 21.33816 41.65544 48.13313 28.80098 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 True False 1 1.788414 1.763836 3.695442 4.674869 4.149226 12.099 5.060099 4.098649 2.73935 2.125645 4.282924 3.219364 4.306077 1.1933 3.822537 3.40867 2.548753 3.109819 3.889988 3.882376 2.86628 3.310572 4.217123 2.073886 7.484552 2.621196 2.388178 2.870716 2.364606 6.620622 4.827222 1.675092 4.672042 3.209439 3.107582 5.420038 2.531492 8.268547 2.866532 1.986476 6.050644 5.520637 3.344642 4.481423 1.69834 11.94562 3.12775 3.66476 2.384489 3.041959 3.643364 4.596159 2.382484 4.4575 1.580461 3.685438 3.451347 3.740992 2.994737 1.847949 3.513336 1.399492 2.909006 4.225823 3.169595 2.380203 4.598825 4.05638 1.845049 3.58633 1.864152 4.857217 6.009902 15.02275 5.054339 3.099658 39.34788 4.858438 3.606573 79.45537 2.828533 12.07085 4.073225 4.433102 3.685926 3.552796 3.090772 4.686086 1.652185 2.732807 5.302631 4.747743 4.737589 5.946038 5.589599 16.43697 3.368518 3.380063 2.467831 1.994128 5.424843 4.263803 3.508348 12.9747 2.476713 4.549022 2.150096 3.18878 1.697054 4.874674 3.270344 3.656219 4.376431 4.886137 6.924716 37.71061 2.657968 3.654128 3.426731 4.324037 2.720938 4.046165 4.544873 4.37034 3.615247 5.860835 2.435664 6.796113 4.907487 4.736488 4.273071 1.588074 1.638546 4.014745 3.250297 4.57691 92.50135 3.747309 3.177996 3.481394 4.732906 1.698636 4.924569 2.970916 1.626185 3.45491 3.274427 2.404809 3.013413 5.264657 73.95542 5.496355 4.23751 5.180017 1.929509 2.951487 5.274149 4.318691 3.581461 4.28829 3.682848 4.245915 4.082865 4.271624 3.273263 4.037332 7.706127 1.711285 6.515409 3.849436 4.535119 3.737139 4.456686 2.343845 8.543032 4.415438 3.592101 1.502829 4.118528 4.379995 5.662498 3.388304 7.356104 1.465742 4.049501 1.603632 1.786976 4.243677 3.308296 3.284409 4.593765 3.173875 5.664376 3.031001 4.842994 7.514317 4.002411 4.081476 4.10299 3.664336 3.773703 4.957352 1.961301 3.902973 3.94466 2.255485 2.533262 4.349522 3.256417 6.151324 15.09823 3.827811 4.624988 3.569538 4.687024 3.969221 5.618371 3.332402 3.024649 2.42692 1.805265 84.78188 4.791028 2.982991 4.113672 3.454399 3.699825 3.775484 1.677604 1.41293 5.601509 3.418437 2.718311 16.22127 4.85198 5.491542 2.431988 4.604354 3.453156 2.757118 2.411003 5.213897 3.621577 5.152608 3.551674 76.57121 8.958297 3.442946 4.850751 3.72514 2.786335 3.586743 2.303411 12.32715 1.887419 3.759713 4.469163 2.397545 4.826309 14.26658 3.977747 4.51471 5.411857 2.313218 1.887733 3.577834 4.627517 1.055106 79.70509 5.461413 1.970454 4.116183 3.195254 2.262936 3.905945 5.196002 3.768471 3.613668 7.894007 1.641249 8.350863 4.061271 2.063832 4.253446 1.827259 3.067528 3.769602 1.972535 5.410619 2.260859 2.197781 2.632674 3.630393 4.373366 2.841601 4.343451 3.965132 2.745458 3.906574 3.417447 1.352106 5.861042 4.511384 1.874787 2.072451 5.726836 3.635149 4.501262 4.717691 1.915564 6.815587 2.12534 2.879466 4.297883 2.067529 5.632606 3.792565 5.118234 3.902612 3.519312 0.8715151 4.565413 3.665396 3.463661 3.701142 6.665037 4.338792 4.323692 2.849524 3.907233 3.259074 1.645007 2.477195 3.094957 2.373731 2.094539 4.150863 4.168898 2.035589 3.456967 2.854417 4.148862 2.984281 2.560951 3.936785 3.810708 3.746819 3.617975 3.065827 3.282132 3.982092 3.092956 12.30848 3.264287 2.576897 1.463273 4.95187 4.015034 2.900434 4.682175 3.037288 5.437532 5.139091 2.056566 4.930847 2.051483 6.637801 2.642716 1.486178 2.501583 2.245033 1.895504 92.56339 3.96199 3.952194 1.914191 3.55732 3.978141 11.84514 5.875647 3.743818 6.445005 4.049706 6.169348 4.994065 2.341374 1.737547 4.284676 7.637116 5.324043 3.857157 1.482448 4.880534 4.720317 6.329109 5.061672 5.069682 3.469596 3.612082 5.315069 4.284667 3.998305 5.195718 3.622572 4.742674 1.626989 2.179295 2.702405 2.814898 2.913913 4.969043 3.503041 6.55283 3.170358 3.200689 4.696878 4.175992 4.186247 61.23792 3.230071 3.197368 13.71603 100 2.794157 3.155027 3.320519 1.981183 5.305847 1.755964 2.193036 3.056377 2.502229 4.036443 2.289149 12.32185 3.806137 4.493426 6.31205 6.290098 4.386258 7.201377 3.910343 5.157981 11.73662 3.001148 3.17385 3.527984 3.942895 4.635796 2.907813 4.730276 1.929947 5.211569 1.877616 2.492912 1.882999 3.7404 3.383573 73.91162 6.766572 2.902721 2.023679 3.811057 1.935775 5.350101 5.149632 2.782939 5.305985 6.800065 1.191065 2.143113 5.943843 2.68401 3.688814 6.875696 2.90475 2.877852 2.435472 3.033297 3.137436 87.57706 2.09659 4.46018 1.88207 4.146724 1.800396 4.801645 3.854891 7.109613 4.820051 4.08314 2.649713 3.480969 2.941905 4.789853 3.226024 3.725395 1.791831 2.191805 2.49905 5.480783 4.475153 3.374021 37.21753 3.546257 5.211281 2.864804 3.663391 3.818744 1.952358 2.367789 2.020914 2.920662 65.41323 3.84415 3.943436 2.651996 12.86453 1.603937 4.676579 5.200923 2.352523 98.42506 1.824815 3.978473 1.804665 1.585299 1.882067 2.018327 10.46319 4.281963 2.745255 4.384624 2.960397 4.98748 4.467556 0.9828193 1.825047 2.930807 3.921937 4.523051 2.498512 4.62229 3.727215 3.445029 5.051339 2.261239 4.739569 5.768058 3.205804 2.410402 4.269846 2.508089 4.880453 1.926839 3.861389 2.834891 2.150963 4.043544 4.466198 4.212129 3.089722 1.3161 2.025182 4.976303 4.6875 4.969167 2.55785 4.395696 4.097215 1.533062 5.006179 4.538175 2.957414 3.892286 5.939931 3.421211 8.427156 4.624671 2.787842 3.662852 2.693488 6.628786 5.239424 089d0cf3-de03-4f14-b5ca-18a58e2b22b3 Unknown#bth-pae-013 A116014 101 True False False 1 33.05602 3.005831 3.712312 5.070681 7.694794 19.22322 3.918088 5.176129 32.79816 5.538382 2.590384 8.800965 2.447596 7.061346 3.320604 2.718863 9.007277 3.764278 16.41225 4.479542 3.785964 3.605258 11.89381 9.382979 5.268129 3.797542 3.667998 4.549019 2.095382 7.252489 7.29856 3.237621 7.118006 3.683775 8.494013 3.413467 3.301208 2.358027 14.29482 5.145493 6.20535 19.67275 11.3957 3.038213 4.529837 21.80143 1.787177 3.97718 12.64349 2.276009 8.859153 4.047311 3.22312 4.944792 2.711278 4.433122 4.817811 3.519 3.130708 9.774217 4.48497 7.191403 2.700676 5.718965 5.046081 5.487396 2.138229 7.070906 5.107649 6.773113 4.314335 3.454064 1.800605 16.44748 3.486844 4.171492 65.04914 4.091406 12.84863 78.75 2.992664 22.47597 5.6513 8.28171 4.791421 5.124276 3.20299 8.255337 12.27721 9.443969 1.428578 2.730224 12.59527 1.437917 18.17749 11.38814 3.438421 2.870495 3.593191 7.861926 8.173906 9.110801 9.512512 14.42093 10.23161 14.8912 5.041455 2.720804 4.333451 7.099657 3.325085 12.26723 10.01519 1.00358 9.271785 21.20823 6.067353 4.688186 4.984545 5.549827 2.191526 5.456668 5.118683 10.65339 2.700553 5.059764 20.21965 7.093475 5.804067 7.824594 1.094286 7.787727 3.899608 10.48493 6.082333 3.494918 79.5277 10.06765 2.584719 10.51633 21.32862 8.007817 5.36187 11.64306 6.129413 11.9271 6.367728 5.619678 5.719038 7.825512 52.06582 4.858588 5.028509 3.676632 5.684083 9.277457 7.389972 5.32936 3.965141 5.697875 5.028725 9.411551 12.06229 2.553619 2.700428 8.627846 7.751371 3.103602 11.63809 3.095113 1.296108 5.261524 7.47547 3.251015 7.957157 9.642775 2.650068 5.329138 4.421028 9.354948 7.383419 13.55166 7.764674 8.558314 5.422698 2.359363 2.27932 1.517793 8.58779 18.98802 4.467665 3.186976 9.209185 4.066513 3.098207 7.379805 5.71351 5.622962 5.043154 4.945858 13.82653 5.028763 9.084489 4.301036 1.26496 7.488724 4.570084 4.156358 4.251776 8.852349 19.36112 3.252955 2.832351 3.797706 3.397162 7.015235 5.990399 30.60233 2.851657 7.268289 5.474339 78.14237 2.920613 4.764214 11.50218 15.08994 12.31756 3.84464 2.15818 2.254881 6.995888 2.47499 6.783283 16.97919 8.095391 7.835876 4.078997 4.287277 4.170948 6.638503 5.855207 11.93437 4.577841 3.686871 8.930005 81.52636 3.69378 3.913685 9.405923 3.472566 7.80251 13.4678 12.54619 21.71634 5.906919 4.819208 1.056095 5.591576 3.682355 21.65163 5.212987 5.040617 4.690868 11.6079 5.61997 9.622861 8.09583 5.981408 78.29712 6.568516 3.2876 3.958438 8.012703 10.82268 4.436178 4.597033 5.016887 11.65628 6.763861 1.705524 8.03126 4.665382 3.155932 8.232461 5.287424 7.598717 3.488783 12.71095 4.378495 2.807726 13.47033 6.965343 13.60714 6.694496 5.838791 4.546322 7.243644 4.449679 3.683579 7.736084 7.689238 4.682378 3.439994 0.7580323 2.072347 7.670495 9.461021 3.314113 5.956488 6.138503 7.56691 3.756258 9.688641 4.615451 2.025588 4.53136 8.842596 13.79447 11.45204 3.716514 3.38421 8.494819 8.614944 20.09045 3.941072 11.58461 4.565751 4.049127 3.106367 8.727975 4.0617 1.622586 13.42975 10.13235 5.645726 7.353607 10.66723 9.967196 4.111061 5.300134 13.51502 5.452748 2.083266 34.44613 4.12934 5.52028 4.409836 2.799603 1.431156 1.15909 5.73016 4.622923 26.22229 4.963947 4.731863 5.684065 8.215516 2.644301 5.163178 5.860042 4.881049 5.241044 3.338612 6.2956 4.060729 4.954547 7.259833 4.125865 8.559972 3.683351 5.197329 4.488709 84.9819 5.629256 7.017208 7.271806 2.063169 10.62057 5.207687 21.15757 3.695187 10.83031 6.24112 3.281757 8.963347 5.683031 8.378023 1.171818 7.553526 5.760759 7.145083 8.788926 8.860876 7.51443 4.719325 10.09882 8.015215 12.55666 4.666797 11.1297 4.455412 7.387863 3.691395 7.103338 6.599114 4.707654 3.295578 8.399531 3.02506 14.96982 4.296774 4.144759 3.663706 10.46655 4.321829 3.045406 4.452952 5.351427 1.291686 45.40264 13.70606 7.290254 21.91411 73.37883 13.32732 16.20676 7.962163 4.358078 4.101202 4.68046 13.9361 2.024097 2.118761 3.040643 3.93505 4.54771 2.596836 5.485167 8.700783 5.251607 3.725863 6.607786 4.750159 1.653956 16.43962 4.44413 1.44833 4.504482 5.02667 4.847013 11.2979 4.688677 4.910342 2.676269 0.8795267 2.39817 3.391424 6.202087 23.42186 51.79954 13.13118 6.479447 2.113114 3.150197 7.780274 4.302413 1.774004 4.125198 9.270403 6.292693 4.700736 9.530904 7.02857 5.868108 3.130733 6.413718 2.035754 7.314306 12.21547 6.301352 6.545149 100 7.979059 3.681708 5.239393 6.10313 3.96273 4.540836 8.153863 7.65883 4.491411 5.338477 5.216332 10.69513 13.20538 6.824039 15.30499 4.721406 9.874187 20.03781 11.96795 9.25405 8.766051 2.25412 20.8575 3.151931 3.151295 2.918145 3.000924 3.184527 3.83302 1.855193 3.915477 3.92459 46.60955 10.16853 3.933624 2.143438 12.24455 4.560868 5.149595 5.473869 13.02066 70.04125 5.160918 4.234437 6.360727 2.683355 6.056804 0.4207933 3.00088 4.147873 5.141802 3.284221 3.126055 10.24716 3.151682 17.659 12.39201 8.957747 5.784256 4.656286 8.368176 12.08667 5.455894 2.761712 3.891699 4.298726 1.228601 9.397449 2.917053 11.30113 4.154593 7.204387 5.825024 5.799972 4.973374 2.085356 2.383628 3.993074 3.202396 8.903624 8.471664 8.391014 8.633086 1.560931 6.851629 2.578283 2.391322 5.402708 4.169857 9.042231 5.518184 12.50955 4.092457 11.68082 5.660808 3.564302 6.340441 4.622607 2.483591 18.06695 13.54481 4.737192 7.563233 1f9436b3-8b0d-4ac6-a004-4249b0bda436 Phenylalanine Acid (Amino) M000011 101 L- C9H11NO2 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 63-91-2 ChEBI:17295 C00079 phenylalanine 2efd042c-f627-49c8-8bbf-1a214fb9a784 Phenylalanine (1TMS) A157001 101 C12H19NO2Si 2899-42-5 True False False 1 13.86631 0.8638971 1.881411 0.9614557 2.422726 1.23665 1.652769 0.691226 3.154226 3.000045 22.70263 3.202918 8.828804 6.566037 0.2867091 0.3323909 0.9711734 3.08985 1.438536 1.96306 10.43954 1.929979 1.112828 4.18776 0.9605775 0.7885413 2.784895 0.8703462 2.409449 4.079526 4.181629 0.9185091 3.010327 1.498424 1.940088 1.743085 0.1803101 0.9803912 2.21576 1.797852 4.033894 3.079981 2.136507 1.784817 5.885655 3.310554 2.38256 4.371086 2.843726 3.928297 4.595433 1.866942 3.002062 13.88258 2.615707 3.991966 3.375801 2.518836 3.7993 3.259353 8.650373 1.44352 2.550256 2.283296 4.37044 3.21021 3.464213 2.040711 1.8474 1.685942 1.844146 5.934525 2.416866 1.276253 92.54517 2.068894 2.624335 72.29817 1.26164 8.225595 2.494601 1.113253 2.983594 2.325345 1.458892 3.96107 3.863195 3.52986 1.127523 0.9740825 1.36655 2.162761 2.024512 3.446676 12.38103 3.39047 2.034339 2.881745 2.258211 6.780735 10.54725 1.312366 2.974913 1.947999 1.771782 4.969272 1.963095 5.424908 1.240575 5.252367 6.489189 2.990556 3.127631 2.405273 1.283865 4.198236 4.964359 2.483185 3.025402 3.025899 2.821179 7.030886 0.8308864 3.733834 4.005527 10.49452 1.923242 1.486486 10.02919 3.857133 88.36896 1.593751 1.944133 1.533792 1.351641 3.297075 5.654169 4.576778 3.670619 4.031229 1.300939 12.33394 3.623081 7.941971 82.33492 2.285723 3.15568 0.9748759 2.393704 6.051939 3.200283 4.759315 5.282115 3.024064 3.628162 1.522357 1.970207 17.62548 1.997854 5.046014 1.645164 0.469804 2.91504 1.241682 2.673788 7.042346 0.02188829 2.729511 1.23087 1.037923 3.329563 3.58999 3.038107 2.772784 2.466347 45.29477 4.496641 2.21281 5.620144 3.822265 2.503499 1.744195 2.639266 1.076705 2.764382 2.802279 3.917511 3.434012 2.68132 2.574617 2.655311 1.102175 8.081528 2.020833 3.982401 2.379321 2.724984 2.893066 1.641117 0.1090169 2.01365 4.57892 2.404472 2.670375 4.549162 2.971911 2.254295 2.554501 5.681 4.110326 1.617604 2.287024 72.70198 1.238711 2.379102 1.57148 1.25093 2.205177 0.5462217 0.3872942 0.3871556 3.638106 1.767886 4.466599 2.226351 2.35558 3.87235 0.1441114 2.174946 2.423249 0.7347091 3.463639 2.765349 0.7944892 1.432413 4.723346 64.04923 2.196328 1.965151 2.99754 2.502825 4.043724 4.264741 6.98246 2.451329 2.341111 5.871883 3.50543 6.065895 3.377158 2.828629 2.80216 4.068855 2.296269 2.905609 3.184278 2.942477 65.05513 1.149278 2.243537 4.277031 2.524467 3.610029 2.475753 1.551913 3.678845 4.342214 3.009543 0.2258976 3.590974 2.691173 3.188072 3.415333 14.92316 2.699625 1.64103 4.453853 1.682502 0.2859101 1.63946 0.6653492 4.2121 1.271877 1.75754 3.633678 1.503544 0.2452666 2.240074 3.089379 4.630233 3.44823 2.193972 2.329295 3.889879 1.579429 3.30494 2.033298 3.547811 1.12431 3.390893 2.28432 3.396319 5.178043 2.37455 2.696476 2.279595 3.910554 3.494236 0.5287053 1.822278 1.174923 1.952588 2.696265 3.185089 2.28578 1.930312 0.2943029 4.330191 1.4504 0.1403028 3.69672 1.766954 4.285978 3.034712 1.908251 2.982844 0.05299981 2.905718 1.796816 2.058929 2.090322 5.73779 3.63335 1.640306 1.743746 1.449737 2.160334 1.896127 3.117493 6.608584 1.007213 2.735754 2.689231 1.588381 5.664011 1.75477 2.365003 1.480826 2.34298 1.389117 2.617062 2.914546 0.8439071 4.887819 1.473187 13.70037 0.3867711 3.588528 2.805665 100 6.611795 3.060503 3.314104 8.145299 2.285103 7.6643 1.736527 2.487627 3.414037 3.757419 2.015709 2.245585 3.540352 0.06948175 1.702506 1.579727 4.49055 2.443509 10.11006 3.005358 2.701736 2.696385 2.174189 2.50408 1.989106 2.996536 3.395689 2.753197 2.254949 5.470731 0.4828128 2.679505 1.097944 3.751192 5.45071 8.156027 18.32615 2.044453 3.543025 2.46147 2.324986 1.850542 0.3793536 2.84815 54.57178 5.610588 2.877467 6.065649 76.23306 3.12489 2.51854 3.499689 2.653147 2.894325 1.795343 3.919078 0.07015705 0.1358887 2.126382 2.138459 1.933644 3.8898 1.540064 2.748081 4.191601 3.187567 2.176435 3.423215 2.529295 0.1210599 4.030081 2.332928 2.942057 6.136999 1.135861 3.189733 1.700592 2.384378 1.887786 3.846278 5.061142 73.22028 2.710972 11.17827 3.239604 2.270606 2.975378 2.833924 2.774226 4.105759 2.763822 21.58232 3.383886 2.73221 1.03038 2.576796 5.157329 0.05450661 2.312696 10.66404 6.385889 2.556248 77.76722 2.874262 2.133488 2.104599 2.068254 1.387175 4.110487 2.500723 1.56264 3.502371 2.436775 14.28746 1.755454 2.036766 3.879644 0.8413967 2.391341 3.257181 2.327498 4.023213 6.999861 1.656541 0.1783303 54.65196 2.339735 1.312795 0.1554662 0.6953986 0.4152503 15.65114 2.334243 0.8177381 2.568483 87.62704 2.609632 3.050417 1.60715 67.58353 29.57605 2.505899 3.98984 4.689538 65.53625 18.65587 3.955763 1.906625 0.6470149 4.353851 3.490043 0.7607026 1.19887 1.6451 3.825685 2.798767 2.633111 1.54575 1.914148 4.340602 2.295413 0.3910176 2.067558 1.902239 2.073785 1.91356 2.221416 2.817286 1.308519 4.744993 1.370568 9.185814 3.911015 2.309932 5.371723 4.224499 2.71891 1.761294 2.208819 1.81438 15.23006 6.540299 3.867878 0.7203375 0.04634433 3.865161 3.15257 5.761315 2.242979 3.030517 1.525689 1.093075 2.777681 1.636151 1.790023 3.672246 1.17997 1.769444 2.88377 3.278756 46dd083d-bfd3-4ce1-b2d9-6c6d5fefd3d9 Benzoic acid, 4-hydroxy- Acid (Aromatic) M000463 101 C7H6O3 InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) 99-96-7 ChEBI:30763 C00156 268378c6-0982-40e1-96ac-1a26f13758a3 Benzoic acid, 4-hydroxy- (2TMS) A164003 101 C13H22O3Si2 2078-13-9 True False False 1 2.696517 0.2306102 2.857514 3.397555 2.88272 4.132028 2.773594 2.773148 7.96228 4.552895 3.242424 2.428365 4.770851 2.428262 3.252429 0.8704644 1.531271 1.433225 5.107981 6.24531 1.444718 3.63534 3.286019 5.085286 2.688688 0.7673702 4.623238 1.498861 2.142706 12.1708 9.808259 0.2900833 2.858697 3.024333 3.611481 3.481869 4.10506 0.4773188 4.166028 6.021289 2.386636 1.345327 2.405013 3.416409 0.8143108 12.85998 1.475375 2.234287 2.795176 0.2092566 6.037976 6.285046 5.406538 2.398192 0.8120217 2.57407 1.964501 4.933349 1.53375 1.8907 4.211725 3.074212 3.337613 6.931147 4.005336 1.766044 1.261375 8.79639 0.7463663 0.9533829 0.5721211 3.851396 0.2738586 2.047286 2.452098 1.764242 8.261709 5.69869 3.801678 83.25403 3.482761 6.968954 2.513193 4.725044 1.21241 4.057999 4.474999 6.118107 3.363148 0.9317487 1.895718 3.801218 2.723701 2.281824 2.809516 9.781515 1.796423 1.609748 1.004388 1.646999 4.836799 3.747417 3.680373 0.6764789 4.041431 2.347433 5.514551 1.138329 0.6048185 6.003304 3.763986 7.518591 4.734983 1.272175 4.68696 29.84186 2.329921 1.137301 3.553638 7.38242 1.972474 10.26689 2.178159 3.552106 2.689823 5.853088 9.698496 4.208358 2.767115 9.015384 3.685699 3.505405 6.133101 2.477653 3.968851 40.00391 6.599084 0.4187367 5.527898 4.944794 3.994331 7.599571 2.909224 3.568304 0.8694043 2.78693 1.79037 5.239124 12.65841 8.957949 5.702909 5.473431 7.114132 1.064945 2.508706 2.175441 4.726207 4.254979 4.689946 5.07274 4.652386 1.703865 7.712361 5.455318 6.667804 7.19347 1.28072 6.496268 1.971872 1.515462 3.878216 10.68809 0.5111299 5.220862 4.881006 2.539118 3.835272 4.642045 4.53852 7.818458 4.314522 13.32384 2.516549 5.534344 3.08256 3.849151 0.322192 3.430061 2.092701 7.123037 2.916118 4.802195 5.269169 2.682964 4.40109 4.672155 5.074099 3.861199 7.203302 6.390968 5.409937 1.588556 3.13179 1.579068 1.540827 3.807844 6.640794 2.224632 8.171679 0.7530648 4.751109 1.344722 5.009082 3.474129 5.485318 5.017537 3.124842 1.294126 2.36621 1.18966 90.94265 5.130656 2.037196 5.951333 4.566436 5.918537 4.245412 0.1174817 0.1660283 4.175168 0.6153075 6.187809 7.179461 6.414829 6.022074 0.7739924 2.762366 2.961395 1.067876 6.204502 8.079689 3.276722 1.389293 8.103832 82.27371 4.923431 4.040585 6.303528 2.65127 4.067446 7.643851 2.90328 7.143179 3.807499 3.046322 0.2149989 6.584029 6.958419 1.131287 3.920487 5.233762 7.424807 2.466264 0.8064129 2.278625 9.862288 0.8800831 90.40601 6.995246 4.436708 1.230798 4.043693 2.28657 5.283129 5.611492 1.360897 8.218407 3.352617 0.1084463 9.080052 2.729108 5.096372 9.69299 4.965545 2.630207 1.23811 2.852402 1.571626 1.627155 0.923681 0.8605148 6.929193 8.515627 0.5788538 4.894474 7.075291 2.734593 9.755609 2.797721 2.113391 7.104185 4.74443 0.2718554 2.907554 11.11517 3.119169 2.99953 9.30734 6.72939 8.440526 5.259867 0.9155256 5.342249 3.037464 6.748635 3.886616 7.000989 8.480951 3.034709 0.3259739 3.871002 6.023736 1.161751 4.057848 11.12661 5.653127 2.403929 1.56801 8.69814 3.891732 0.1084896 4.337039 1.338046 6.005517 1.3543 4.14233 6.222713 0.4843785 2.261456 1.463041 3.385587 2.313817 1.94491 3.913007 3.427181 4.0744 3.220023 0.1601602 3.810972 3.279662 9.194048 6.946913 4.369077 3.836449 4.313511 5.184431 3.206412 9.926211 3.071544 2.992159 2.364792 1.131415 5.044884 1.746519 3.359859 4.129683 3.589245 2.053133 1.04564 3.916265 19.34505 3.609376 9.58506 1.323925 3.141436 6.417117 7.416523 6.226228 5.570118 6.852351 2.373793 1.547386 9.105278 6.436662 2.477699 0.1003521 5.461604 3.958292 6.420567 5.950133 3.021094 3.996672 2.380396 8.72297 7.143499 5.632533 6.995282 4.332679 2.093484 1.646889 4.326201 6.87782 3.75889 2.120528 0.4567492 1.800798 2.052409 4.809551 5.458651 1.486528 2.391399 6.410952 2.483596 1.688005 3.146617 3.758315 0.3213968 11.94508 1.412888 3.041568 0.7197385 61.00259 7.079865 3.761789 1.525064 4.964559 2.514848 0.5588121 3.019295 2.19921 1.494004 5.298153 4.252001 3.156545 1.152545 6.116802 5.397413 9.376209 7.272788 6.651701 3.047037 1.242466 1.763856 5.086589 0.8017624 4.513489 6.641985 2.446477 4.300317 7.633023 5.427033 2.626754 0.1357914 1.208175 1.214909 7.570517 18.24302 12.7979 2.006859 3.855051 3.699638 5.106885 1.363898 2.237881 3.969941 5.568425 5.867721 5.030054 2.630423 1.999341 3.978343 4.842739 2.802297 7.886365 1.4464 2.042808 4.699533 1.770776 2.322213 100 1.528198 4.248171 0.8322294 1.785222 0.4292298 2.656466 7.645382 7.528805 6.746853 0.7919141 4.394547 6.183853 4.994555 9.658225 4.906271 3.439843 4.061101 5.71891 2.711591 11.28221 6.063729 1.255893 20.18362 3.704679 1.939935 2.141486 0.5505266 3.914186 3.397847 2.26676 0.5216976 1.692827 11.46333 3.307623 1.285634 1.188341 19.87235 3.358221 3.683235 6.489032 5.359916 11.1897 4.00511 1.560197 2.873417 0.2308343 2.038552 0.1168865 1.03687 5.634968 1.488544 5.364646 4.28456 5.666424 2.295638 3.062268 6.541312 6.373297 3.335257 2.806226 5.79492 3.397441 2.526899 3.465266 4.86388 1.393698 3.287877 4.295014 4.085886 2.82338 1.322329 1.830714 1.190735 2.601998 0.5268187 4.694338 9.445685 2.909367 7.770455 2.399245 3.5356 0.6827601 1.64346 1.941409 0.9933934 0.8199942 2.771697 3.43855 0.3007856 4.698359 5.166946 3.830137 1.460911 5.923272 1.682748 12.32278 4.977246 0.1866454 6.137664 4.482086 8.561689 5.025664 665ac2dc-49cb-4284-a05c-1b1cdefe2a0b NA145016 (classified unknown) A145016 101 True False False 1 100 2.069922 8.130646 2.197413 9.889209 4.123594 5.726417 1.389217 40.20765 6.309703 0.8512328 5.861067 1.031429 4.996854 8.150993 3.095181 5.109875 9.187532 8.827166 8.4549 1.555665 6.873457 20.64569 12.55289 2.068554 3.485838 3.26862 2.7242 1.71922 25.33202 9.498649 2.023448 5.669808 3.695799 11.9041 1.573351 1.019414 1.047073 3.356184 11.53855 8.122113 18.02431 15.94783 3.885032 3.810287 21.90061 1.918364 7.313525 17.02242 3.020516 14.19477 10.49087 6.013612 8.126077 4.511954 4.691267 11.90495 1.255355 3.460326 13.3873 26.91093 2.627775 2.129101 18.81028 9.583158 9.407731 3.412001 14.55142 4.34008 4.234385 3.243416 3.974496 0.8434088 10.3673 2.580675 2.454562 13.11641 20.77117 12.2988 20.58914 4.368906 23.77334 5.628098 7.174158 4.403051 6.149944 3.185946 22.8745 13.22579 16.32878 1.291357 2.74229 8.394937 0.5688818 15.44368 9.907869 7.444772 1.781049 1.123882 9.587019 7.957366 19.15638 10.29519 20.17817 12.91549 21.85237 12.73608 1.20035 3.364728 10.82215 4.379236 11.54751 14.89999 0.9054438 29.47995 7.542273 7.585846 7.298776 6.91506 8.299938 2.951165 21.98476 4.889155 27.96479 2.234226 11.87504 65.65467 3.964662 13.04216 7.164558 1.407009 6.205269 4.319042 16.54054 4.314781 9.818663 21.21527 5.64222 4.37708 16.72943 7.636145 9.23486 24.00472 14.03776 9.126653 11.60167 13.25311 7.698575 8.863671 18.40722 18.43353 7.134787 7.894452 5.76173 5.134444 9.404119 17.95333 24.51354 21.55457 17.065 9.635912 8.759828 6.07413 2.065805 3.431767 13.4579 4.545142 1.253793 18.724 1.178327 0.3681279 8.040414 27.66123 0.2473093 9.919414 5.109115 6.138755 6.025363 7.187106 31.31639 13.43127 32.11376 2.263329 8.267128 13.76711 5.513397 3.21476 0.6873193 13.8035 23.00627 2.188553 2.722283 10.88454 4.557158 3.591581 10.97275 13.44812 14.1672 7.192771 2.313347 11.77706 7.213155 14.87209 4.664141 0.535729 7.216466 10.09076 1.395665 0.4947773 16.30014 11.58123 8.757956 2.152816 13.56927 8.678029 5.085775 6.782662 37.96399 1.721231 9.859698 6.665006 28.45252 22.30228 11.25038 6.591436 10.22611 12.10495 3.819477 1.41458 1.437162 12.1065 4.37432 5.456443 12.20809 8.580315 24.5231 1.200575 2.334532 7.472701 2.621572 8.893872 31.63333 3.217397 4.221908 13.46317 33.38456 2.296305 8.647863 24.95888 3.072343 10.78355 13.97494 16.35947 22.05917 6.624089 8.432417 0.4361434 13.65418 2.520807 11.03055 12.0785 21.67082 14.04297 16.00876 4.892762 8.366321 8.545051 6.05549 31.08783 8.858274 5.102515 14.47723 11.23339 13.47192 11.86682 2.258122 11.85013 25.53591 13.14279 1.316666 12.63992 4.427388 9.299194 13.1743 4.914597 21.8716 6.062352 19.27635 2.770681 1.034056 34.28374 1.335623 19.54546 6.70191 5.683772 11.32114 5.45054 1.338486 1.454331 11.2512 8.498043 9.892474 15.85187 0.5675588 1.674816 9.562651 12.99073 5.75458 4.911652 8.265035 8.42547 8.79525 13.39432 8.860295 3.038584 9.566881 12.27962 14.81358 12.01959 8.938338 4.237876 12.04786 10.4365 6.73222 9.733051 23.0984 6.637189 2.67238 1.575118 13.15813 5.125106 1.059272 36.77739 21.17136 4.806408 7.319605 15.5 11.6052 0.3205646 2.969958 27.03857 8.590405 2.620754 32.71954 3.252456 7.851063 6.168006 2.428552 1.113965 1.174338 4.290038 8.309199 23.19073 4.857889 6.005453 10.11274 3.240068 3.516374 1.639734 10.64099 4.234334 11.86039 4.693217 5.638033 15.30888 2.735721 11.12288 8.829557 4.96359 2.852527 4.306051 9.15232 18.21893 1.433622 22.58026 3.152447 3.552301 3.279041 5.814765 21.75874 2.767983 13.16109 15.65454 7.480725 7.416906 10.71753 19.66404 0.842396 10.31476 5.129897 41.53347 7.246848 10.92351 7.945158 3.113945 14.35382 14.7111 23.01526 8.528994 16.90753 8.954959 6.483026 5.144628 15.47772 2.769408 4.876212 2.238894 10.36886 4.347987 16.83582 1.902564 5.176937 3.358009 15.38766 12.85346 5.127646 0.7567684 23.32276 0.4721789 16.31622 45.91384 19.58478 13.53723 27.14828 18.18155 14.50384 2.599788 10.06845 5.825399 3.924314 18.05043 0.3926307 0.6487626 2.207 5.707861 0.3681718 4.45967 11.2946 4.905705 4.88416 7.140396 7.039826 10.41941 0.5971163 10.15334 9.238571 1.177035 10.26987 9.394553 8.848501 13.72296 2.900697 11.46584 5.871631 1.085101 6.248749 8.357558 7.017939 33.72021 14.078 13.06124 3.365223 3.239518 6.79177 8.555154 6.247197 0.6328159 4.467237 21.0133 12.95784 2.247697 13.12768 14.66817 2.961097 0.9669132 19.46827 0.7718356 7.23225 10.00878 6.484891 12.65886 36.77852 9.487368 7.969738 4.172691 8.999268 2.688531 7.600972 8.859418 4.083551 10.53604 9.73735 0.862304 11.66439 10.0125 6.805304 11.25891 10.79329 7.251191 10.90285 15.40736 22.03574 8.155657 0.702167 4.483853 9.283411 6.507184 0.528917 7.465099 2.986276 3.920582 0.5061576 2.727279 8.134692 31.3414 33.24876 8.859462 2.741861 3.054856 2.897157 4.396644 18.3272 16.43715 13.7678 2.247482 12.04428 14.18353 1.536946 10.78189 0.5944845 0.7296795 6.814856 1.724111 2.363633 5.672631 14.85271 17.11552 10.13169 14.86464 6.992706 8.784618 9.893493 1.959909 8.782317 1.489677 5.997559 5.958365 11.67379 0.2744958 18.0486 1.419599 22.37918 4.923102 7.284495 19.37106 5.41018 9.995964 0.3165121 3.119498 11.79456 2.247985 23.1553 25.1325 7.067488 24.47064 0.3829884 2.954579 10.18464 0.7856111 8.617692 7.975911 10.00139 3.778382 21.00545 4.616957 8.012105 9.449871 5.638577 8.545917 11.47435 0.1912984 3.526637 22.92575 5.600348 18.91042 1a2f92b9-f170-462f-9e41-1d069e254c5a NA227008 A227008 101 True False False 1 2.636175 0.2930167 0.7962963 1.45863 4.88533 2.501487 0.7401398 1.439702 11.57721 6.294672 0.5491561 0.9851202 0.8183147 0.8426378 0.2320962 0.5755971 4.526947 0.6105675 7.617932 0.7875953 0.2051006 0.2061052 4.951416 3.4511 0.7021674 0.5108626 3.440472 0.6595867 0.6625803 4.828154 11.85679 0.3286234 7.004485 0.7500101 7.654813 0.9580213 0.5322774 3.700824 2.575229 0.3371341 2.06737 6.045003 0.6584979 1.081631 6.975846 0.2948557 0.4692879 4.037879 12.88166 1.070854 0.8221642 3.336633 0.5528243 0.9498022 2.780896 0.3985112 3.323672 1.992041 1.083009 0.3115379 3.919705 1.91729 1.589731 0.1570645 6.026645 1.156885 2.635466 0.7216117 1.672656 1.784865 2.279023 2.194136 0.5615686 17.4478 56.11265 0.2027909 5.15071 2.064285 0.8692911 1.17297 0.4275235 0.6812537 2.790499 1.582632 1.966835 1.193659 3.108557 6.401808 3.110131 0.8197089 0.4033571 0.09686361 2.911224 8.522157 1.749858 10.90756 2.366123 2.398455 5.682624 4.724919 0.1715596 0.88294 2.814498 1.285185 16.46608 22.07202 0.2360883 5.336757 3.891931 2.709884 2.360731 7.315921 0.4190139 9.997211 1.844161 7.780363 0.3313828 8.011854 11.9347 1.691566 6.646689 12.58206 1.417572 0.6748681 12.46237 0.5888309 1.045334 4.842822 16.33417 0.1949001 4.174475 15.38822 5.599881 4.361836 1.49531 4.567324 2.463651 5.284882 0.5810608 2.704682 3.369704 11.13827 5.496747 0.9339805 1.561916 1.288496 9.81658 5.866094 2.035799 8.621557 2.032998 15.01792 2.765801 1.376973 0.9071805 13.11036 9.593289 0.8978814 14.99129 0.3337944 9.206695 5.165917 0.296567 3.230433 8.217203 0.112572 2.499744 0.9242293 4.682941 5.270728 3.504652 2.779067 0.480524 9.858729 0.7025128 0.6337225 11.49674 7.439373 1.399187 0.2379923 5.199272 1.225773 0.3582954 1.323307 2.348269 1.899215 2.776901 3.286397 2.012526 1.291383 3.095423 0.8007243 2.26049 1.019554 1.480549 0.6111028 12.39383 2.024965 1.867165 0.2611794 0.7557533 1.091709 7.664831 0.9763002 5.884336 0.43166 3.455446 1.569004 19.16041 0.7661464 2.471921 12.30473 12.19274 18.84915 0.5775223 0.08728412 0.1311153 11.01894 8.767931 2.034807 5.124797 4.321089 0.5571126 1.133965 0.8877096 1.187187 6.19753 22.55039 2.162071 1.125408 21.25704 9.451861 0.5152982 2.646766 4.560986 0.4092631 17.12488 11.33074 4.439586 7.203185 5.528488 1.16242 4.543766 1.413779 1.748182 2.080141 5.061815 1.169445 4.14923 1.513144 6.813272 1.366649 1.939253 14.24051 10.71472 0.4044709 0.8041721 11.08759 3.435142 3.12192 7.517598 3.59192 5.731557 7.031753 0.1131557 21.44828 3.675188 0.7388149 17.74223 0.9028564 7.020582 1.640488 4.896461 2.27885 0.6622001 3.040434 1.502903 16.56161 10.87429 1.033873 0.841498 1.802122 1.65378 1.944447 8.241165 0.5627566 1.753862 1.9096 0.3416545 2.383032 3.586846 0.3313999 1.615213 5.436701 10.13876 0.8437172 4.592134 1.968567 0.5872649 3.170148 14.26905 4.402005 13.20342 0.6311745 1.506395 8.513305 12.74433 4.252389 1.433626 11.26034 8.50485 1.089644 0.479382 12.19506 0.688054 9.386654 5.015573 4.07607 2.36145 18.45473 13.76925 0.6042615 3.130556 3.379573 3.05811 0.3621024 6.723828 0.8599013 8.344622 2.222177 0.4965012 1.358894 6.383242 17.09506 1.863093 1.406102 3.344174 5.033638 1.137216 1.537445 1.617232 0.8369962 1.105931 0.5025864 1.703478 11.05688 1.668154 3.532873 11.80148 1.124376 0.5906053 0.6378271 3.057684 5.376206 3.64361 0.7625462 1.236031 1.401926 5.135994 1.532309 6.762421 2.465922 0.5192742 11.13688 8.065034 1.610576 23.46256 0.3980398 5.927987 11.18842 1.067303 9.132562 4.372257 19.29114 9.198212 13.52801 1.587474 10.90458 0.8533789 4.586972 0.7808419 5.020445 2.880363 2.125802 0.3494961 3.157055 0.5040027 2.101479 0.4207807 1.307516 1.066881 9.298557 5.97879 0.4614443 0.1869939 7.200635 3.151194 3.918454 7.900395 1.185559 4.868539 6.230173 8.302981 1.641492 1.339154 0.6658334 1.172152 5.132045 1.545308 0.6520674 2.532555 0.4416389 2.461917 5.314399 7.005897 1.283493 14.649 2.473555 1.76133 2.895439 0.2609573 1.04284 1.541134 3.021599 1.917771 4.445925 2.061848 0.8110856 0.2635399 0.5546325 2.593727 12.83704 5.818569 0.5305641 0.3693603 2.044712 2.181721 4.306721 1.279922 0.3477676 4.403123 1.85829 0.2410646 2.990954 5.834346 1.904431 0.4282956 5.251254 0.2102152 2.064741 2.700191 0.4624234 3.141017 100 2.631284 3.375863 1.173722 4.400019 0.5012944 1.109037 6.371856 13.65417 1.409305 4.282183 0.5451308 16.44103 8.762047 3.210126 13.5617 1.219147 7.242055 5.472129 4.143239 9.877957 20.19107 0.207927 2.469735 1.016729 0.8565729 1.603385 3.165886 0.5742449 0.4122917 0.8549011 6.652416 0.5790915 0.1212667 4.81065 0.5605508 1.143704 6.115191 2.632099 3.44488 0.5509396 1.596902 4.812438 0.3324616 1.402127 3.153821 4.195269 3.684993 1.099056 8.827348 3.89659 4.337204 9.399224 3.103092 3.117256 1.84575 1.657575 16.33711 0.3271167 0.3870726 1.579548 1.445765 5.920353 1.041733 1.878536 0.9501235 0.4665052 1.087299 1.724951 1.029447 0.1321024 0.7864963 0.9945861 0.7571989 12.45068 5.364934 0.7879553 2.450873 3.54048 0.1799912 0.2902242 2.007699 1.01918 0.4946064 1.606552 16.7116 0.2722933 6.897566 8.756204 0.6265786 12.37162 1.460688 0.1598458 26.5233 8.267162 1.492985 8.007628 582c8556-f5a9-462d-b956-1e81f69195d3 NA A251003 101 True False False 1 7.555205 1.177564 1.224569 0.7552894 6.398878 6.393931 1.363324 1.553159 9.6859 3.903617 0.8268415 1.877431 1.683468 1.738803 1.341549 0.9268489 0.4269202 0.933785 5.359103 1.122298 1.608977 0.9191374 0.6559811 4.743212 1.910833 1.168169 3.866732 0.4786148 2.290845 1.995889 6.070206 1.147172 4.032177 2.360017 1.972671 1.263122 0.1706466 2.371073 2.165471 0.5660688 6.690012 5.474224 1.330359 1.144953 7.662206 1.222428 1.3673 3.988387 1.634887 7.501432 1.11868 0.900183 3.639295 1.778136 2.134711 1.563768 5.29727 1.194121 3.039149 1.545942 0.8372394 1.242116 2.433646 2.548227 3.377049 1.894667 5.238676 1.083913 3.669855 0.9748948 2.073488 12.00721 4.893218 2.008078 0.4983589 3.50758 31.41712 1.337932 10.24131 2.860506 1.856711 3.601045 0.9497782 1.319588 3.072632 4.046125 3.380717 1.250227 0.5745013 0.8063483 1.041268 2.332174 1.705398 2.940819 2.7908 2.003719 3.210355 3.393574 10.58785 3.200103 1.058593 5.035348 1.961399 0.9820063 2.402142 2.748626 4.92754 3.6471 4.378212 2.826491 2.78106 2.668328 2.263976 0.8395078 12.56412 3.378269 2.351911 1.568764 9.634703 11.25748 1.922634 9.755924 6.546086 2.115918 1.397174 2.694312 1.928577 1.52387 3.575375 1.439304 1.36279 1.769887 3.107557 3.951405 8.612605 3.431598 3.242855 2.240274 1.902035 1.967461 3.512275 5.27976 5.574892 1.087589 1.472056 2.380155 6.079218 4.460448 1.470521 8.716002 1.902333 2.805103 2.912313 0.8337248 1.310464 5.606399 14.29785 0.9144937 4.34807 1.243605 4.556416 3.275079 0.2013214 2.997278 7.17391 1.171926 2.780891 0.8384607 2.696868 2.992831 2.720098 0.7333414 4.281181 4.027017 1.083343 1.222785 4.397353 2.92988 0.946349 1.448756 3.815606 1.227541 1.436546 2.357595 3.26059 3.556131 3.579183 2.142463 3.485578 1.248681 3.067369 2.36587 2.3613 1.021615 0.5547959 0.1351024 7.374152 10.36749 1.103636 1.748225 0.7235349 0.9266601 5.388466 2.253183 9.046883 1.638166 3.987784 1.684806 2.292293 1.031616 1.701984 3.295818 2.360715 2.735977 0.8384243 0.4883872 0.6171337 7.4808 0.8028464 5.344919 6.321459 5.38519 3.059328 0.5021781 3.384686 0.9810687 1.234221 5.344313 1.996533 2.89243 2.632102 7.710339 3.696346 1.00835 1.68534 5.17794 3.894222 3.806781 10.69748 3.240275 3.534728 3.069503 0.9275917 10.82688 3.175915 2.543615 1.190458 4.007609 1.532435 1.864394 0.5761876 2.207471 2.484441 3.076826 0.6545663 1.223735 4.901745 2.984146 2.776662 3.965537 3.447527 4.075689 9.405935 0.3548181 10.77715 5.337881 1.082928 5.915244 0.7898307 5.626525 1.668181 4.145025 2.794595 0.5943636 2.197478 1.460368 4.462245 2.610258 1.552458 1.04169 0.9150908 0.9186805 1.43996 3.430473 3.190245 1.856239 0.6928592 1.29407 0.4465187 0.5355009 1.589373 0.9306117 3.116462 3.753567 1.288595 3.154753 1.109022 2.750166 1.993388 5.269662 2.896639 4.473719 1.669535 3.06995 1.984956 2.659752 6.435286 2.811816 9.302087 5.900909 1.808182 0.2779688 8.272849 1.645968 0.1801914 11.30606 1.788307 3.221247 2.403174 2.69834 7.044691 0.5504519 3.009063 2.992312 4.249148 1.377603 9.978194 1.7937 4.578404 2.32617 1.518082 0.8831431 1.639912 3.999059 14.5616 2.495392 0.8746451 3.661935 3.544435 1.757908 2.64548 0.6586431 2.439579 1.134599 1.481857 1.779161 4.839887 1.744363 3.943464 6.371941 1.701343 2.37448 2.222155 4.705673 0.3140222 5.07309 2.76027 1.860204 2.271435 0.9283161 8.748902 2.051696 3.729561 9.400539 2.234203 4.06812 2.427162 2.442269 0.1104144 3.121683 1.122277 2.483384 12.83805 3.104604 4.714478 4.929014 7.223287 3.709606 3.915714 1.609476 3.207975 2.032159 3.044144 1.809965 4.951039 1.59192 3.697147 1.070556 2.808202 0.7826337 5.931254 1.158247 2.20261 2.039135 7.338466 3.967271 1.979538 1.414551 7.765156 7.165884 5.661164 8.200766 3.855285 1.946762 3.106196 1.847258 0.8906491 1.212899 3.575203 0.3392164 0.376922 2.747257 0.8524116 1.293793 2.685659 5.946636 6.016526 1.342267 8.458362 4.651923 6.190527 3.501745 0.2092082 1.4895 1.687353 4.598042 3.682065 0.9602883 2.073843 1.090969 0.06613819 1.01337 2.374043 2.154027 7.467641 6.238049 1.959958 0.9485416 1.003956 2.405252 5.046322 0.5654218 4.861479 1.200746 1.549692 3.081971 8.453754 0.8280479 0.6787614 4.125405 0.1612767 4.194108 3.222708 4.262634 3.379255 100 2.671839 3.965399 1.249059 2.962914 1.066195 1.141194 2.51812 5.949919 1.790554 5.133588 0.8595981 2.036801 2.023868 0.8651717 2.485591 2.690504 3.073952 3.600077 3.740376 7.078671 4.949553 0.8401203 1.859061 0.630918 2.033079 0.6628454 0.6654965 0.4509455 1.596506 2.318015 1.583847 2.088581 1.943921 1.296161 1.187835 1.023574 1.256225 1.396918 2.526684 1.977347 1.951303 2.005572 1.304482 1.807441 0.8412653 4.261306 4.852538 2.403706 2.697046 1.108073 5.785531 1.555683 2.706265 2.281889 1.77836 1.803438 3.715079 1.053342 4.063094 1.724077 1.767435 0.7489122 2.96317 6.899339 1.382469 3.819536 1.968081 5.3211 1.858265 1.664359 1.577897 0.1382954 1.442705 1.317608 0.8727524 1.780583 1.351159 2.779093 2.419056 4.129547 1.62328 0.3004745 3.35026 1.698535 4.242245 3.019635 4.778556 0.6475027 1.531329 7.562945 2.220271 8.980086 1.788777 0.1003784 54.57735 2.134565 1.297512 7.240722 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 0.3638985 0.1511634 0.3413578 0.1981906 0.1621348 0.2074928 26.93554 33.49305 0.2448797 0.3501877 0.3234573 0.3106802 0.395684 0.5074884 0.1560005 0.2867597 33.3082 0.2198956 0.3740213 0.4756977 18.43276 0.4305969 0.1565456 0.1710907 0.3463582 0.2953126 35.15889 0.3163099 29.60293 0.4344327 34.7603 0.2579792 0.2141987 0.1676941 0.1211012 0.6127509 0.472486 0.209881 0.1098719 0.1806673 15.806 0.3427664 0.1128004 0.3125692 31.121 100 0.2466832 0.2675816 0.2862338 0.3897796 19.21092 0.2157395 0.3162968 0.3324467 0.338098 34.01418 0.4430985 0.2959946 0.3023316 25.20958 0.141185 0.3043242 42.0969 0.1958821 0.3615234 0.125078 0.2610266 0.3221202 0.1955474 0.1310456 0.1724519 0.2884952 0.2926278 0.2949765 0.4024798 ba4066f1-c2c4-4b06-85de-9a11841fc55e Alanine, 2,3,3,3-d4- Acid (Amino) M000026 21104 L- C3H3(2H)4NO2 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1D3,2D 18806-29-6 3ba0b873-9a60-4344-ba35-21958595b52f Alanine, 2,3,3,3-d4- (2TMS) A110001 21104 C9H19(2H)4NO2Si2 True False False 1 11.97223 15.25555 8.803305 3.586914 2.650573 4.693489 7.349141 3.341583 26.02996 4.232328 3.493364 5.011453 6.886677 2.441986 8.407192 34.55585 2.437048 10.91176 45.54367 4.843196 9.961024 3.071729 4.062999 3.437616 4.939949 35.97968 4.829415 23.98136 13.51452 5.996893 3.488701 12.00646 27.18104 12.7227 2.141232 7.228336 36.76173 31.2222 13.69396 6.75453 15.6985 8.806683 3.437051 60.1872 14.3006 27.41324 11.31732 9.412541 18.47251 6.186373 7.016566 4.511198 15.12941 48.56192 15.71402 8.731309 13.66824 2.6341 7.804899 4.668352 12.60903 2.707978 3.268131 2.705037 3.654577 3.822902 5.49177 20.9013 16.05291 23.45714 20.95414 10.85956 68.60351 7.868913 8.39255 4.483307 23.02138 4.443333 9.393833 17.23929 2.055184 7.957609 11.59469 12.15054 6.608886 23.3226 3.390418 13.73174 15.61749 30.78512 43.54869 15.40738 2.955077 14.41552 4.376617 5.630475 5.24437 8.266572 4.349932 18.20781 4.65415 3.577573 24.85231 16.67184 1.686121 2.900865 23.50166 7.441041 19.93334 44.59008 3.320002 3.25893 4.282294 51.24178 3.371124 9.271832 7.482948 22.96728 33.77411 4.469185 9.102786 4.398031 5.013766 8.279799 6.704003 5.863024 8.147481 9.55715 3.5457 3.275713 100 2.6085 7.071514 4.75611 21.61497 48.27148 21.45192 24.33026 12.46919 4.770783 6.304908 4.613029 3.408825 14.26978 3.38752 7.802501 4.832334 4.135246 28.78498 4.092494 26.56947 3.894539 17.32784 38.66179 17.92178 9.016428 9.505179 12.68713 21.85383 10.24825 5.848872 2.81778 13.85345 9.273461 5.770096 22.47662 35.94834 45.70535 52.834 8.818707 12.33482 6.662377 5.539195 14.74035 4.562136 6.006013 5.932222 3.037187 3.473159 5.905992 3.511118 3.452781 9.282048 13.83236 7.322656 15.14123 6.473651 47.48197 28.84919 16.61606 4.336727 2.548538 4.739282 7.32192 8.929317 4.484524 29.67757 12.15587 7.449603 3.454343 12.67182 2.812862 10.87809 10.41057 15.13784 18.35892 3.076006 7.882216 12.56261 3.79183 15.7897 3.508846 13.73001 25.23806 4.522583 10.59896 4.331614 10.85925 2.894113 36.21505 19.64686 29.79978 89.12647 8.833817 28.15814 2.369006 5.144821 3.046762 13.43109 3.220663 5.598118 9.643118 7.28228 5.224861 2.964587 5.011668 21.80436 42.13936 14.00548 16.8452 14.21232 12.9248 6.926029 11.02357 7.303346 29.5606 11.78426 5.683381 5.42417 4.729277 9.967323 11.29697 14.5588 20.27796 3.650213 6.587327 22.54589 8.974773 7.73869 10.74173 37.13973 5.428518 4.528141 21.56363 19.53763 3.755987 8.166652 14.26507 26.37337 4.011999 3.908813 7.808969 17.49025 16.93826 16.66998 6.608481 40.22567 5.565157 6.277562 15.35649 6.140892 4.895317 20.93169 38.48475 4.057096 14.20037 4.405136 13.54841 5.107069 52.51772 2.740876 22.84223 2.746798 5.212558 23.31465 5.395591 6.587769 49.99623 6.860714 3.497412 2.756232 26.65533 20.08206 10.7419 4.077412 6.332497 4.123192 35.53219 11.63373 4.754931 6.146488 16.2787 2.391698 9.416178 6.340581 29.18319 23.39154 13.59569 17.16735 19.94649 6.987504 4.12588 4.876292 32.77908 19.25327 5.680591 32.45861 8.98144 19.63312 6.180608 12.46963 13.1318 19.22486 3.848231 6.805187 11.8622 11.78584 15.72275 10.97674 5.894764 2.14758 7.65558 7.471824 17.40776 25.01746 2.306956 6.844587 2.774686 8.450542 15.64926 9.158822 11.03779 11.8928 3.279845 12.65775 3.98169 9.757702 5.274668 2.706668 59.89072 4.451397 58.09365 42.36807 14.90037 10.78392 29.49802 4.582891 11.41919 7.075831 2.413307 4.607915 2.605304 28.76569 12.72409 3.563788 11.0725 19.47347 20.55869 7.97427 8.629086 11.63243 3.946358 7.120138 20.63661 49.26206 4.42443 1.657874 17.59826 4.397029 6.935779 6.602904 7.638399 3.841569 25.85871 5.332874 3.240698 4.275372 8.230784 6.472214 3.825005 30.18083 29.49923 3.563777 3.624663 48.49023 5.726057 13.10951 14.41779 9.157352 7.595516 19.06285 11.58407 10.01069 4.656731 11.72491 25.72007 4.57082 8.545557 48.5676 16.08845 10.24221 13.18461 15.01153 21.86557 9.52984 1.904469 5.408025 4.676927 7.850449 13.46135 18.32504 51.68549 55.88546 5.676902 5.964153 8.839314 28.12648 3.465054 4.219347 11.27 3.445295 5.845544 41.59247 52.68157 12.80222 17.80984 48.59651 31.54056 6.753258 37.65363 6.027835 3.354354 25.54366 34.54749 10.41388 18.58538 18.02567 16.45753 18.89737 21.51396 10.14482 17.25328 6.345546 13.09842 14.71052 16.51184 52.63453 6.641696 3.870144 23.03807 3.21615 22.03336 5.508173 26.19629 2.141617 5.311131 21.05666 3.657497 2.611783 5.369967 3.053869 29.9496 26.66696 41.33559 20.3086 45.58847 16.43353 7.639531 3.877708 12.37849 20.24397 5.56683 3.726068 2.979217 5.275012 7.281231 2.510332 2.744529 4.172337 14.49236 14.74717 4.98861 5.263377 2.648192 9.544228 32.13384 16.24515 54.03981 7.727916 5.013085 11.78111 2.130352 4.393716 7.855752 20.1454 3.758075 23.52731 5.593342 5.001836 11.50596 8.128732 3.805902 2.05891 25.9784 10.57158 10.12475 2.837431 20.42186 1.400763 17.53647 45.40222 8.492009 24.79148 3.593397 24.69984 20.88101 23.72059 3.064618 2.051815 17.21235 28.52473 37.28373 14.17206 25.97618 2.759075 8.971858 31.03562 15.05234 4.588463 4.243564 4.846319 2.103956 11.26774 17.54258 49.98147 15.4251 32.39007 24.3932 5.574226 34.11597 8.682391 4.632379 2.24735 2.863612 2.620156 40.49282 25.03157 26.3879 35.67528 37.65479 19.53293 3.042335 3.314799 7.022962 3.402588 2.882689 5.107965 10.29753 5.55118 28.16359 19.76712 10.95036 2.448582 11.22691 6.248347 a90fc159-16ed-49ca-9a7f-d90b0a5b3ebc Glutaric acid, 3-hydroxy-3-methyl- M000961 101 C6H10O5 InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) 503-49-1 ChEBI:16831 C03761 3532636a-b671-4d38-bba5-21b1313d30dc Glutaric acid, 3-hydroxy-3-methyl- (3TMS) A161003 101 C15H34O5Si3 True False False 1 13.49155 4.803209 6.296234 5.324563 31.12 7.147016 26.85811 7.642181 10.83341 1.853464 4.927534 14.04443 7.670694 7.829419 4.879994 15.50943 18.5102 2.25866 3.387197 7.485084 34.47359 9.859547 12.39342 4.989204 3.211751 28.228 4.722259 15.45277 3.935146 1.505769 1.7062 8.509135 6.748558 5.941091 5.10144 7.766037 8.114199 2.619306 5.350212 9.721048 10.16893 2.500903 24.11102 9.545259 3.442892 6.214839 6.347383 47.9186 4.539887 5.873731 8.571994 13.92334 25.61089 6.984267 21.4756 7.651855 13.38098 6.548841 5.783887 2.701577 2.234588 8.101607 10.57762 5.701035 16.94312 15.25909 1.456961 100 4.749467 4.290147 12.27775 5.828687 20.20758 98.83234 5.76498 5.140142 11.7616 7.876438 7.697031 3.250336 9.021045 2.726501 17.32109 6.814296 6.089375 4.997926 1.929919 1.788806 13.927 4.519305 4.401894 8.19733 4.966372 6.156854 4.648591 10.18893 3.085254 6.058086 9.232023 3.141741 1.57125 1.985739 3.475999 3.519922 4.865468 5.313533 6.178343 37.45838 3.633647 13.32665 4.260568 2.252306 3.126293 4.230457 5.981482 3.504722 5.31073 6.569227 3.843286 8.736172 5.789293 6.242343 7.647821 4.582648 4.533722 12.50295 5.491261 2.560818 11.55323 5.498809 4.83609 5.59207 15.29419 4.998271 4.055641 9.019213 15.85775 3.928226 5.489081 5.823544 22.00158 8.062453 2.38 13.60079 4.774181 2.482449 3.90155 4.051622 2.070505 1.581762 6.19764 9.125858 35.91563 7.504135 5.666005 4.557724 30.06041 3.373361 11.65323 6.41855 3.801128 19.77904 7.51084 32.64943 5.686895 1.29541 6.901203 23.38005 2.573544 14.90088 17.32238 42.55067 7.434267 6.90444 2.452598 6.944947 20.72695 3.325449 13.59112 4.201037 12.66339 5.446651 2.875586 2.999525 8.201948 32.21622 4.615628 28.43647 28.61622 28.41982 28.31778 20.98171 7.226458 1.253291 26.23036 21.28912 2.129447 2.570805 7.308527 6.082907 18.78248 1.480339 5.071936 3.518382 2.61499 7.461784 13.61774 27.97526 15.08588 7.855454 6.836565 11.16252 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- A180008 101 C18H38 593-45-3 True True False 1 5.81644 1.581838 3.509512 4.561115 2.823887 11.22877 5.119479 2.313223 2.274544 2.069246 4.116513 2.979967 3.759313 1.036724 3.691519 1.916902 1.49254 2.75217 1.859805 3.669639 2.842707 2.894642 2.333022 1.808026 2.345705 1.548029 2.261183 2.474625 2.352338 4.549042 4.783529 1.549395 3.29618 3.449825 1.830622 3.717987 2.321016 6.92613 1.939678 1.947856 5.726544 5.037578 2.27199 4.115911 1.51401 10.62185 1.937971 3.523927 2.526842 2.78195 3.39272 3.048965 2.150465 4.425519 1.320983 3.829141 3.176195 3.453268 2.744559 1.807045 3.386943 1.246794 2.765022 2.985271 2.980979 1.966889 3.842046 3.985421 1.691691 2.692518 1.669654 4.552118 5.379576 9.360298 5.407015 2.911133 36.60535 3.066433 2.479042 77.12978 2.683944 11.4033 3.545238 2.681266 3.329361 3.764339 2.809418 4.520327 1.41655 1.578359 3.279193 2.975823 3.785293 3.473441 3.516134 16.96321 3.531426 3.569605 2.118452 1.917979 3.713071 2.923469 2.52505 10.88906 2.202348 2.951449 1.870134 3.075857 1.546012 4.686044 3.443951 3.527865 2.064544 2.934573 4.306236 37.61916 2.700619 3.63869 3.547617 2.855618 2.603337 4.006691 4.153235 2.823212 3.395484 3.689879 2.768433 2.222804 3.468855 4.536254 3.804461 1.461655 1.553391 2.726443 2.851266 4.28122 91.08128 2.555582 2.911624 3.158785 2.841961 1.6775 3.37548 2.69612 1.397805 2.856761 2.050908 2.324241 2.693808 5.066907 74.82651 3.830149 4.242388 4.906812 1.793572 2.597682 3.083679 2.651879 3.378228 2.572966 3.289279 2.819027 2.100592 3.885697 3.136711 3.831999 4.713898 1.685867 4.74472 4.063046 2.899107 3.495284 4.298173 2.094784 5.896457 3.20098 3.727217 1.417699 3.702277 3.005498 3.63079 3.101691 6.865901 1.300398 2.812824 1.421206 1.713708 4.204934 3.155274 3.282206 4.130044 3.016847 3.816379 2.833247 4.993886 7.528719 4.131314 4.018767 4.138332 3.274277 3.506577 4.975807 1.779278 3.416979 3.701282 2.055562 2.369046 3.871292 1.752333 4.054043 9.320775 2.648318 4.17698 3.392908 4.661589 3.922837 5.214031 3.299475 3.164079 2.156247 1.581084 84.17793 3.130824 1.946237 2.867526 2.091277 2.668572 3.485519 1.502814 1.233006 3.380448 3.102069 2.713191 9.39401 3.428206 3.634452 1.54869 4.74009 3.345664 1.679575 2.174215 3.557957 3.206198 4.770093 3.276946 79.69693 7.734882 2.303764 4.348313 3.797026 1.91638 3.486391 2.375336 10.54672 1.659029 3.761393 2.599797 2.179842 4.469066 12.97368 4.150347 3.081306 3.792834 2.291786 1.693913 2.485307 4.279314 1.031534 80.2991 2.93683 1.746259 3.984276 3.085893 2.228839 3.847836 3.518681 3.555614 3.429901 4.682761 1.558531 5.674518 4.285313 2.006547 4.081646 1.529555 2.992842 3.29292 2.002154 5.535297 2.232569 1.964445 2.441007 3.62337 2.83593 1.670723 4.010478 3.697405 1.343321 4.136744 3.562229 1.388153 3.976861 2.786771 1.710233 1.948389 5.11666 3.593866 4.700552 4.401013 2.185648 3.769921 2.065231 2.68405 4.164032 1.913175 3.747914 3.830645 3.57923 3.780588 3.3016 0.7660793 2.634575 2.551864 3.45067 3.45329 4.596344 3.118632 4.324693 2.574022 3.705021 3.051353 1.519015 3.144105 2.768631 2.241594 2.007719 2.868394 3.859198 1.670056 3.720137 1.774491 3.92974 2.71505 4.773703 3.691788 2.609026 3.987434 3.279828 1.80161 2.972387 3.883484 3.21859 11.31077 3.118381 2.475065 1.35013 2.533725 3.857214 3.168088 4.096301 2.821206 5.079674 4.995624 1.843275 3.524728 2.039236 6.112888 1.904975 1.294681 2.706369 2.195616 2.10685 100 1.851023 3.710119 3.891108 1.849689 3.472801 3.656299 10.80812 3.785419 3.50772 4.106891 3.966891 4.487378 3.015081 1.966448 1.615069 2.749149 7.028224 3.54969 3.94032 1.330797 3.554139 5.023524 4.517182 3.534193 3.464375 3.284717 2.302606 4.331856 4.107315 3.626277 3.755209 1.614761 4.679285 1.452716 2.186964 2.549352 2.225257 2.76461 4.78012 3.609686 4.527768 3.041089 3.065867 4.354034 2.67145 4.316849 42.45556 2.057842 3.040569 12.78653 67.18165 2.502752 2.356074 2.965175 1.839204 5.148648 1.534243 2.202372 1.475849 2.500044 3.683426 2.081475 10.84059 3.420888 3.070767 2.655645 4.421731 4.064163 5.235531 4.215955 3.085955 10.01115 2.735713 1.787488 3.29318 3.665972 4.353353 2.554714 3.173059 1.734769 3.171306 1.63836 2.07994 1.702896 3.324682 4.690934 72.18111 2.741677 3.075374 1.884254 2.464154 1.771984 5.320004 3.190333 2.316614 3.102154 6.54152 1.101538 1.968423 3.9169 2.366798 3.147512 4.583114 2.57198 2.445405 1.907695 2.865684 2.74142 85.48882 2.079771 4.622034 1.591302 3.925363 1.587714 4.430857 3.685477 2.643235 3.390944 2.605829 2.645957 2.43002 2.608482 4.446563 2.019852 3.441642 1.815867 1.885491 2.429816 5.252256 2.963046 2.459269 37.16085 3.165052 5.231392 1.340234 3.389266 2.465265 1.651534 2.049929 1.624014 2.796119 64.80066 2.616437 3.774911 2.484948 11.9346 1.499292 4.492805 3.385156 2.205272 69.40551 1.654832 3.507554 1.248261 1.430056 1.682054 1.820615 6.255756 4.10626 2.399198 4.389061 2.802975 3.473059 3.039398 1.549111 2.278579 2.686928 3.670306 4.553911 1.630688 3.258738 3.454851 3.367034 3.341721 2.132355 3.049538 4.015542 3.021727 2.198607 4.066249 2.434345 4.526855 1.739605 3.555134 1.48313 1.946758 3.588482 3.23779 2.848397 2.096856 1.184972 1.82186 3.327281 4.793758 4.855032 1.579399 4.686264 3.853072 1.103299 4.726408 3.195403 3.004807 3.212771 4.111212 3.200707 5.90941 4.376389 1.309245 1.489344 2.326421 4.175715 3.180515 d93291ea-9f25-4953-bb98-254f84dc9bae Threonic acid-1,4-lactone Acid (Hydroxy, lactone) M000595 101 D- C4H6O4 InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3+/m1/s1 threonic acid-1,4-lactone 6bab0d9b-7ba4-4e29-b05e-25893805aabc Threonic acid-1,4-lactone (2TMS) A140005 101 C10H22O4Si2 55220-79-6 True False False 1 80.72268 2.540312 10.36388 4.067762 17.58413 18.6962 13.6528 2.224919 41.19024 12.0619 4.566719 20.60196 13.9117 7.804698 4.825707 2.426102 13.56434 10.79434 16.32842 13.09212 3.317869 9.038327 21.62312 12.04101 4.254969 4.808228 7.495438 4.724191 6.194371 16.07521 15.94202 2.858316 12.14033 6.746506 18.87657 7.001853 3.994081 4.405427 13.62928 13.99849 19.50253 29.22213 8.556536 5.136445 35.24421 5.374795 7.882848 14.30893 9.8924 18.77298 8.668028 11.70773 12.61494 6.609273 5.961051 12.63776 7.822563 6.333858 11.14996 18.60702 6.264171 5.543086 29.27031 9.313151 11.66788 7.986494 21.82578 5.933457 7.186742 4.544775 9.771521 31.49919 8.026782 4.790988 9.370321 16.17887 57.3875 6.251893 37.12667 11.0679 6.291651 8.4067 13.16182 22.53026 15.55032 19.85701 1.210984 6.596079 10.57663 2.593671 29.28461 12.06773 9.085351 4.748457 4.961684 11.94145 13.50932 27.8407 12.60497 28.5545 15.4625 20.85721 13.20946 3.698526 4.750478 22.58412 7.980438 20.4538 15.354 22.26404 10.82949 11.96784 14.45286 9.877889 15.84752 10.53962 17.4698 8.651688 22.58467 7.587108 31.41097 62.52645 5.591366 12.65623 14.0322 11.575 9.77466 17.55924 9.116306 9.941263 26.94903 17.95843 8.411884 22.822 36.60046 12.94685 11.80864 30.6817 7.618838 13.2549 25.78285 6.160932 11.27639 22.71525 18.45287 7.399142 13.34471 20.83643 7.17216 21.26923 15.38431 26.78513 14.71154 15.78899 9.962121 13.48076 10.598 15.66234 19.99846 24.84274 11.23138 3.381833 20.48624 2.969628 1.339429 13.32654 21.55569 0.6603179 17.89891 12.59682 7.614106 7.86778 10.27602 36.23606 14.47994 26.65991 21.27098 15.23013 15.44163 8.962437 11.46093 27.69491 26.87192 13.5201 6.368318 12.11749 15.55231 8.080114 14.028 12.37319 16.78288 9.264905 4.298403 36.37077 10.9771 12.50455 8.327396 1.308135 9.530666 12.14282 7.368051 1.820173 23.59937 23.62361 7.730387 5.48868 11.84164 7.909225 11.1707 16.20322 35.04787 3.017781 13.72977 7.048521 61.98537 11.77507 12.2671 17.20039 24.79324 20.39607 9.476833 1.633394 1.880229 17.03653 10.20804 11.27209 25.2232 9.772422 23.72898 1.866249 5.882807 6.952164 4.02411 11.72123 31.94286 4.578626 8.851917 30.17131 54.08451 5.949628 20.1039 34.97581 5.776895 13.70517 34.45422 13.59112 36.47181 6.823841 7.996461 0.9239168 15.96607 17.46607 33.07575 12.74886 10.31647 11.13463 13.2555 6.696034 23.27839 20.33239 8.91888 53.98763 20.31943 6.404947 11.58132 26.70348 12.3063 12.86411 7.296212 14.95859 24.27218 12.18743 1.177369 16.31755 8.159624 14.40519 24.41755 7.757253 13.73523 8.229091 12.33986 5.683085 2.144582 21.69657 3.093663 24.49199 22.98265 9.496378 13.22666 17.09733 2.310848 6.012226 14.85546 6.36671 12.51183 12.33359 1.377825 6.841352 17.40171 14.06068 7.359518 20.09489 14.64013 13.95287 12.99066 11.51523 13.917 9.950315 8.930714 24.44772 26.48239 29.89748 9.765186 5.381588 24.20173 13.40886 10.86526 11.05072 31.1155 9.942324 7.343951 1.821099 21.15787 8.387403 1.163608 40.06196 17.91402 14.0699 9.887139 13.58899 30.21394 1.134026 8.724212 26.10291 12.28018 5.532125 27.75136 6.241668 10.05401 8.251013 5.421572 3.545913 9.604448 12.49629 42.62569 5.686364 14.20541 11.04537 11.8046 14.21029 4.575438 19.5832 7.190896 11.06035 11.65461 7.888946 11.83209 6.342937 21.16892 10.79712 10.35918 4.585836 7.108157 7.047776 28.5901 2.131613 20.70799 11.63135 7.871665 16.32843 13.80047 34.70782 5.861542 19.46858 13.85951 10.88847 18.90288 18.48541 13.85603 0.6106544 15.17663 16.85212 31.66063 10.70508 8.000766 15.09342 8.135792 20.38146 23.36195 23.29678 18.92661 23.8173 9.209296 18.58809 12.95061 19.43104 5.396356 12.62022 3.197922 12.33483 8.270429 27.37704 5.480253 10.43852 5.675307 17.25924 8.950058 8.794395 7.698201 16.52598 11.84605 47.20042 14.43963 31.39273 55.39073 27.11496 21.90354 7.604645 13.0106 8.283708 5.576724 14.573 0.6901878 1.156546 7.976417 11.32776 2.947646 7.752557 13.69537 6.223358 7.481556 17.21203 11.7621 10.73305 27.97671 8.073939 1.560718 12.24991 20.32784 10.82072 25.95124 11.28749 13.63721 6.464443 0.2369889 7.288498 9.098025 14.01167 37.62008 21.11442 14.2234 8.618792 10.02084 5.681866 9.348184 14.96037 7.987448 33.13597 20.09612 8.210599 10.81353 24.3319 8.068316 1.69704 20.1617 1.084823 14.29237 21.56607 8.525628 18.78341 100 11.12589 11.25245 6.131868 17.83076 3.707375 11.73522 14.49105 6.544844 10.49509 6.736118 4.688772 18.42787 31.51335 15.11063 9.512212 10.99289 15.21492 16.61343 13.0393 29.03442 8.81953 2.071842 9.241804 9.457318 12.12921 1.170192 9.251987 5.354623 6.791612 2.25571 3.699888 7.993116 24.26053 13.33749 4.654236 15.83944 4.860465 16.5393 12.66155 32.34166 26.38607 8.064937 10.94763 19.68055 1.976865 9.038527 18.05794 5.782966 5.08453 11.2028 19.5587 8.696877 22.1965 12.5993 15.22546 11.00167 11.327 3.181945 22.3769 5.276181 8.27447 7.954198 13.40604 1.209219 22.9579 11.54039 13.72787 11.5204 12.92048 16.65715 7.31736 14.19476 0.5225787 8.800549 12.52951 7.30782 27.82202 18.44978 9.10499 14.33636 1.193266 6.899689 11.99935 1.031442 11.81813 11.34439 14.90996 9.50999 18.36499 5.509327 9.573176 17.43209 10.56138 16.88641 11.12719 0.3696669 11.03103 28.58046 14.2016 20.04503 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- Alkane M000567 101 n- C32H66 InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 544-85-4 ChEBI:36020 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- A320001 101 C32H66 544-85-4 True True False 1 5.311574 2.040967 1.794767 3.804617 4.098685 10.24068 4.712462 2.562759 3.12424 0.8900154 1.351554 2.183034 2.954626 0.535374 2.768352 4.211463 2.324203 2.406327 2.97701 0.5076859 3.299393 0.6678204 3.972228 2.262829 5.452329 2.729445 1.037567 2.379783 1.144517 2.580894 1.287986 2.002427 4.199989 0.9366751 1.845634 3.445178 0.2342344 10.50393 4.377045 0.5632075 5.772712 6.25166 3.293393 3.175346 1.863086 9.060294 2.808501 3.138308 1.766216 3.447517 2.020468 2.029043 1.250495 4.682145 1.828397 2.130185 3.088361 2.78178 2.367162 1.888673 1.522183 0.5063728 0.4668861 2.036026 0.7070267 1.559386 5.311481 0.5722697 1.912735 4.114924 1.909493 2.138308 5.925583 16.11534 5.192251 2.97038 37.18582 1.637517 2.341915 85.75573 0.896441 11.16962 3.507327 5.995487 4.420912 1.158488 0.6083188 1.732783 0.5838102 2.943511 3.424495 2.359659 4.607648 3.918526 5.745888 13.2588 3.679347 2.95318 3.037987 1.722557 4.384714 4.207221 2.786394 16.67295 1.730098 4.64945 0.5616813 3.142618 1.876808 1.843847 0.9128879 1.896773 3.072502 4.681039 6.249218 10.41559 1.865446 3.799785 1.907499 2.339401 1.607423 1.726896 4.040183 4.142881 1.417399 4.919132 0.8293939 4.326766 5.099608 0.9481481 5.207042 0.5571153 0.5550208 2.555297 2.952959 2.979961 66.16512 1.979802 3.57963 2.582461 3.092742 0.7093945 2.069071 2.044006 1.363821 4.840775 3.296398 2.090467 0.6352572 0.9805174 77.72213 3.621862 1.539448 0.6760679 2.231979 1.354927 5.097116 3.749493 2.779183 3.443 1.181997 2.802572 4.156676 0.9324651 0.8682837 2.6752 10.06382 1.063711 4.919511 2.786218 3.186295 1.871308 1.425364 2.136059 7.920728 3.756408 2.388212 0.4599861 2.225849 4.029541 2.784281 3.462215 3.468766 0.805962 2.671897 0.465937 0.5907938 3.73181 1.690969 3.834679 0.7067071 1.105559 4.33842 1.03431 2.845006 6.874891 2.182165 1.038657 1.655799 1.690977 0.7410102 1.631649 2.118785 1.409059 2.647287 2.179817 0.5548103 0.9199516 3.155333 3.192208 15.25526 1.877749 3.963571 0.6793153 2.944404 1.564714 3.956658 6.528205 2.844533 1.551903 1.964383 56.21167 2.245058 2.738062 2.274156 1.994898 2.350034 1.452186 2.166932 1.576969 5.223938 3.451744 0.8591474 13.92872 2.333056 4.105685 2.369541 2.955254 1.598254 2.917767 1.325643 2.946425 2.497715 4.711147 1.681351 52.69835 5.254545 2.683027 4.004986 2.049279 2.084 1.03245 1.808594 9.988598 0.6449449 2.171943 4.117324 0.7881784 2.5294 15.43751 2.618892 2.983095 2.280387 1.757262 1.96522 3.593016 0.6030351 1.062019 53.3459 3.453327 0.7625662 3.946407 1.31092 1.697588 1.075154 2.620203 3.998918 1.674817 8.265629 2.295201 4.565495 3.111714 1.028836 1.323951 0.5983364 2.564861 4.043036 1.423668 5.548828 1.252307 2.434065 2.515688 1.300551 2.420296 2.979813 2.798652 1.037798 1.504112 1.628674 2.915589 0.7397873 2.453005 1.676707 1.607868 0.8024527 1.440044 3.674249 2.217459 1.265584 0.48693 3.667308 0.7864441 3.160048 1.245427 0.6688021 2.739864 1.947225 3.830168 1.380493 2.427924 1.113215 4.2308 2.278063 6.204733 2.128117 3.441244 3.187618 3.117588 2.24872 1.358726 0.6437095 2.128691 3.617724 3.474452 0.6128614 2.346627 2.59725 3.983535 1.935509 3.052035 2.952614 2.296845 0.8339742 6.120531 1.456715 2.873846 1.451891 1.234157 3.04242 3.415528 1.110371 1.931092 11.39616 1.416504 1.204106 0.6711444 4.065149 2.670454 2.208208 1.14192 0.7512096 3.60287 2.842497 2.128823 2.467967 1.269352 7.403536 1.898904 0.6058463 0.8887092 2.738834 0.8507012 87.33698 4.583322 1.388535 4.087224 0.5856769 0.6010013 0.9730517 10.79981 2.747511 0.6257961 6.690686 3.87993 3.198576 3.881564 1.229821 2.421469 2.989321 4.903325 4.535775 7.269551 0.5330804 4.013455 3.973978 3.335147 2.711646 2.711802 1.342975 3.201236 6.367671 4.348135 1.69639 2.505762 1.654647 4.238981 1.859903 2.05407 1.147629 0.8262604 2.740493 4.79395 1.85425 5.269092 2.192449 2.165545 2.33476 4.113975 3.555538 61.94179 3.624402 1.863357 18.65669 73.91898 0.4969786 2.527068 3.419843 0.7892094 5.482389 1.976501 1.613 1.322083 1.201125 2.139596 0.9073903 8.655096 3.806812 1.994061 4.117365 2.741508 0.6592855 5.576532 2.420481 4.939022 11.97574 0.7666826 3.220783 1.128631 2.230356 4.839097 1.741716 2.140575 0.4716124 4.573753 2.541186 2.882298 2.011963 2.439619 2.944969 91.17407 9.167043 2.348361 0.8689923 1.621181 2.114971 4.946071 2.299434 1.119624 4.711272 3.400255 0.6674124 1.679437 5.890384 0.4723256 0.8885159 4.778763 2.49372 1.883133 1.129106 2.032637 2.889954 99.69871 1.9165 2.173253 1.966728 3.896398 2.091975 4.444474 0.9397098 4.367614 1.941424 4.804978 2.025213 2.044319 0.9786639 0.6857484 2.056383 2.490898 0.7169225 3.772602 1.784149 3.220257 2.784145 3.155109 14.85164 1.189486 5.070121 1.621289 3.425793 1.731289 0.9082693 1.324135 2.160258 2.33093 87.60385 4.004029 4.287109 2.238337 2.038225 0.8053607 2.321742 3.180681 0.7928621 100 0.9848254 4.298161 1.055651 1.973531 0.7087289 2.526786 9.796534 4.896239 0.8099913 4.635339 0.9589139 4.160412 2.435215 0.7606013 1.089824 0.4561184 0.8602198 2.557189 3.971143 2.964977 2.12263 2.4911 3.794153 0.6756356 3.184298 5.703687 0.6461719 0.6129428 1.644795 3.119355 4.960206 2.03894 3.300172 2.509985 0.6755274 2.114613 3.479053 2.740369 3.079407 0.9320582 2.477244 3.390693 4.774222 4.818429 2.29752 5.029073 2.744652 1.767306 1.924932 2.630444 1.270972 4.182374 4.62082 2.729515 4.385844 2.145352 2.522952 11.60327 0.9364192 2.734575 4.904539 0aeccb48-4fb5-4c79-8e80-2bfdc2703b65 NA A214003 101 True False False 1 44.53085 6.621431 9.556766 9.319208 9.36779 50.15141 6.884066 11.16867 71.6663 13.0265 1.789273 61.08105 2.264534 36.60361 9.043764 3.767985 34.62517 8.851572 35.98739 6.262786 11.58938 5.14439 9.499916 24.64942 5.308633 6.976401 14.57739 6.692526 9.227759 23.47271 13.94967 7.20512 19.8105 7.86595 70.58488 7.391325 1.475159 15.96904 11.10551 8.336018 52.59041 21.73821 3.52971 12.98405 63.02558 3.792364 11.27046 37.20092 3.617384 15.55576 13.85412 7.177398 13.73541 12.06257 8.822736 17.49655 2.582896 4.400659 31.42368 17.94602 15.76562 4.068205 17.06746 17.08574 80.77673 2.559649 18.45162 14.44926 22.2315 11.81857 6.697411 58.92914 16.82589 11.46182 5.877904 22.48524 5.622866 67.06756 16.14578 19.22741 16.79452 15.07093 3.274475 20.01624 60.90305 34.11341 3.117679 16.25022 14.66886 9.431255 11.7113 3.637539 15.60442 29.9814 14.0191 13.0279 19.07627 61.7412 79.39668 17.67312 21.17443 3.728631 11.30332 23.42455 10.85536 18.43896 29.05062 25.01826 3.420419 18.07043 16.94518 22.14383 20.51228 3.48106 19.31515 12.30379 21.00392 6.474401 15.41895 64.5155 18.47648 16.55241 12.47675 24.53765 5.819296 27.36205 53.50364 3.816404 17.68467 5.682608 5.6573 49.2711 19.52749 24.69046 89.19426 16.40343 35.42708 16.67979 25.98987 22.07362 24.62788 11.09966 15.40176 7.129774 16.91106 67.55582 15.51704 26.70936 17.87337 15.43069 19.58578 17.51944 33.40597 1.781465 3.287738 17.58774 6.92943 5.135077 18.18967 2.374283 13.51054 24.85642 3.17664 19.50706 9.787144 2.873531 14.24682 10.4281 22.07375 20.81915 49.12238 6.712778 35.54684 26.83836 3.034981 2.633311 22.53652 27.79618 5.809289 5.236514 22.10862 7.039232 2.888773 18.57869 29.93963 14.01861 14.40164 12.15459 53.61927 5.118844 34.77628 11.04269 24.03923 15.33255 5.871904 1.50893 10.15449 58.22195 11.68799 1.294356 14.96689 12.26743 14.74915 6.752699 69.55818 2.86261 33.02951 19.06087 8.453823 10.62935 20.03437 46.28617 21.78046 3.839172 3.637094 4.45137 14.92308 3.753757 13.91048 52.34647 7.684875 23.11959 5.848717 7.655789 8.124202 13.55159 20.60931 22.33497 12.48725 9.651024 22.10151 17.42376 5.964573 4.051396 27.16077 19.23708 36.005 64.39225 13.84561 9.174249 25.33481 1.992761 64.42943 22.76339 22.0436 15.62212 36.18616 16.78044 29.55242 14.49754 21.24716 19.36856 7.111067 15.83635 17.07008 32.86037 11.77913 13.64726 19.49793 22.52722 15.20721 2.746667 22.88798 15.35707 13.43546 20.46811 10.06385 11.7318 9.228115 38.34355 12.80093 3.440671 58.54248 13.40749 36.36799 21.13147 15.1186 14.48145 14.52457 8.054708 2.477422 19.9041 45.33298 17.84182 17.37335 1.410195 8.57857 6.264413 3.412762 5.964564 24.96154 22.79684 15.78297 81.18962 8.104049 2.833156 22.253 20.18752 13.11596 30.30862 15.2963 21.26208 13.85536 12.71479 39.14379 14.38337 13.06456 14.43422 7.876667 3.202822 15.646 11.19775 2.071127 66.64072 65.67139 12.0955 24.23785 20.58254 19.21217 5.02273 12.29867 71.77819 13.09744 2.32926 62.58134 7.077777 11.70759 14.36778 4.015348 3.044871 6.24537 14.61793 66.54178 14.20439 8.494409 17.72393 31.1886 2.82104 12.53995 11.43283 16.49398 3.753748 13.06346 19.49221 20.43801 11.36931 19.06011 13.80881 44.25967 13.12512 53.57207 9.090064 3.91458 25.85229 11.74581 1.478342 14.31608 7.582045 64.67645 3.070778 13.57905 8.919772 7.682352 21.70226 18.89233 61.21555 1.251361 26.71102 2.978366 16.75068 16.93668 32.90835 20.24339 12.90303 18.38936 26.95545 21.32337 6.749767 22.27123 19.89437 12.26259 6.522522 25.60992 17.27077 11.60944 8.172283 27.03621 4.445858 77.80824 11.05508 7.413032 5.531332 10.17918 9.986749 2.52086 3.299528 12.50645 73.35023 11.45744 63.86788 38.15288 93.40314 16.63753 11.18761 11.39026 13.7592 38.50328 1.493647 1.763098 13.53327 8.555143 1.589825 22.62251 23.15829 11.98663 5.04694 13.22949 15.88751 42.27465 15.95016 1.593617 18.0524 8.102828 13.955 100 10.74806 19.6737 9.31789 0.6682081 9.033724 13.15483 23.41172 77.26588 33.66052 32.18428 3.544966 7.227929 26.32539 12.38905 7.166157 18.10615 6.113959 13.08981 31.1653 11.874 7.713635 3.809783 19.68204 1.415408 89.37408 79.68879 23.78374 52.18672 18.80005 28.83595 12.08801 15.3977 14.54732 10.36384 6.901976 16.48308 21.81157 18.65024 18.23363 10.83236 17.47187 51.78507 14.17983 45.64564 13.26857 15.54705 33.24875 35.19414 30.13903 23.03126 2.681748 6.599016 9.140685 8.270241 3.912867 6.18171 2.666541 4.729303 1.542971 9.472121 7.390991 20.3475 8.266725 1.842553 9.846254 13.8413 5.886369 25.27513 53.09558 9.948801 14.40259 84.79288 5.1674 54.7323 13.71778 4.10788 9.531964 3.383011 21.92645 16.59854 64.76862 73.72645 16.7217 23.71414 12.26101 7.154044 24.83398 4.873723 7.143454 8.264713 11.51042 10.55852 3.967612 67.30264 5.463663 35.66291 17.63215 18.17512 19.30116 1.077326 3.361551 16.2742 3.835491 19.89044 56.07479 47.32976 87.21036 17.24109 8.212342 2.817198 19.43642 19.07505 82.07772 10.84888 17.36987 11.32406 49.22899 13.25624 8.15491 9.879814 14.35163 1.665784 23.65426 41.55878 10.29225 13.85433 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 63.46057 1.991297 3.205845 5.586213 2.067779 7.938031 8.573485 0.07759806 22.17027 0.7312948 15.24497 1.058532 8.816237 0.8788073 0.8866336 1.558235 22.35078 14.44836 7.567858 4.308239 2.905854 2.670699 41.75705 2.315124 0.447365 2.345016 0.2997597 3.348659 0.2051547 9.483263 0.7228663 1.897616 0.7310773 0.2684564 12.36459 2.90593 0.4633808 0.1644468 5.151317 11.54366 13.77155 19.69021 4.546363 0.3686585 4.909267 23.16671 3.365128 5.627515 17.30566 1.200611 2.039396 9.967824 20.41844 1.238914 3.805505 0.7151702 9.210364 5.454998 6.056444 12.42413 6.442368 7.263308 0.75846 15.42553 6.652343 1.960551 8.225876 1.510041 5.460023 5.335472 3.868045 1.609183 0.1778764 17.95205 0.2581418 0.2322091 15.17109 14.70865 1.289696 21.00725 0.6765426 22.78588 0.4567306 2.01419 0.295181 2.965577 1.102024 3.750367 1.492778 12.59901 0.101786 1.119754 41.12883 0.07040819 52.35564 30.33215 4.709381 0.3019667 0.2707545 12.60608 5.530709 9.81156 1.13853 17.09322 7.078292 52.73701 2.209196 0.3019584 3.939934 6.205703 1.668659 1.019758 2.535131 0.1762819 10.26216 59.08924 0.5819832 0.5906381 1.053444 3.58226 16.62741 6.482865 1.431393 3.944899 4.152274 5.318602 33.90061 4.118624 2.656838 1.020599 0.1374554 19.55101 1.768567 4.900259 0.8053294 1.542385 11.03481 1.741519 0.5129313 28.10627 50.21481 1.026667 6.830277 0.9879277 0.9853445 11.73234 6.56974 1.540262 3.577324 5.917721 16.15537 0.898087 0.9464378 0.8544683 6.898536 1.69775 0.6947848 12.0311 19.74379 2.374802 2.220651 4.275168 6.72262 23.20903 4.419162 2.572013 7.10463 1.508441 1.470509 0.2530502 0.1061314 1.570859 9.249394 0.3863769 2.291205 0.9036174 1.488652 0.9331803 13.10055 17.2238 2.782748 13.5736 46.40465 1.209691 3.879122 15.1289 3.309363 0.1243002 1.141494 69.09829 19.16551 0.4059721 1.755674 12.25348 9.466436 7.870409 5.566792 2.939111 1.437117 0.2413117 2.227683 9.034924 15.09693 0.5923501 0.0953453 11.14839 3.306566 31.31716 0.2250944 7.913982 11.56799 10.53699 0.3704299 14.12111 20.51399 0.8514419 6.549276 24.75878 0.2949696 9.118916 7.509532 18.4444 32.8757 4.794702 1.142939 47.29486 6.526099 1.16469 1.082244 1.116056 1.815302 14.41163 1.237365 12.34647 3.165464 12.15971 1.055802 0.2393475 7.291874 2.542747 1.080099 9.512994 0.9042039 0.9138553 1.912408 19.43904 0.1840539 3.998828 40.82818 3.178343 2.512564 1.820791 15.89457 20.84437 0.4610282 6.463471 0.08078361 7.824006 31.92927 15.50415 4.612761 4.994001 16.82027 16.06446 7.346692 4.948179 20.91281 7.165919 19.16481 4.295453 8.703138 8.584045 1.148127 12.49471 4.380825 0.2602587 2.049562 1.935932 2.390385 0.9018581 3.048715 0.7163331 7.103239 0.6216767 8.872731 2.46055 1.9329 18.31581 1.625931 1.032144 56.62476 1.988628 1.792721 7.69074 3.085983 12.43634 11.73095 1.073425 0.592265 1.130973 0.5058168 7.509545 11.50834 0.03797138 1.04419 37.63689 23.51647 1.306969 14.51651 2.798452 2.860698 6.844269 10.80732 17.2769 0.5506448 6.176739 1.049868 10.02106 1.28699 5.675563 1.124459 5.388038 1.732225 7.340753 2.396968 3.716095 1.116057 2.172929 1.715643 3.210585 0.4685647 1.026784 23.92213 23.34134 1.753988 10.90518 2.270691 2.520915 0.7048894 0.6855557 7.90846 3.221811 0.2909864 24.59201 0.2731248 1.206739 2.517538 1.394102 1.791591 0.1154793 3.154862 1.081054 30.26875 0.915899 31.91497 1.624451 0.7575756 16.46993 0.1863282 12.99977 0.8418934 11.48855 1.238271 8.44591 0.4972489 3.605816 6.400164 0.5084741 3.047049 0.2448846 1.09503 6.632721 16.62788 0.5105361 3.909801 0.5669716 0.4521613 1.466084 7.099483 18.66976 1.154369 0.792475 6.466166 1.602647 2.368932 13.72132 5.166555 0.4269647 4.554879 14.4414 26.58844 1.757693 0.6939207 0.4661421 0.7325159 2.166063 4.275473 3.410703 11.54884 9.645032 6.715456 0.8288566 6.78352 11.06954 2.903931 0.9353794 2.266635 12.96667 27.66657 1.804393 2.323361 2.696416 1.834976 3.460865 3.29125 1.186945 3.156154 3.399415 0.2084963 11.33952 27.09519 2.393867 17.11156 12.17849 14.10443 20.59862 0.327217 9.670611 10.75333 5.479712 17.22676 0.2688341 0.3764632 0.4356399 8.003542 0.2222787 1.047837 5.467368 1.072404 0.8065393 20.29481 2.144902 1.809253 0.2125431 15.97733 1.885103 0.6559804 4.902532 10.74078 2.910323 2.764557 7.91563 4.867045 1.702231 0.06340973 7.926241 4.576554 2.72243 26.26105 15.20235 3.969108 17.1948 22.13054 7.162377 10.83451 1.066558 0.03798422 12.55482 12.05492 26.21505 6.575002 12.49434 4.405393 2.926856 13.39742 4.217092 0.3270899 3.698877 8.929069 0.7394007 5.425714 22.39697 12.03358 3.866686 5.993026 0.5443553 3.118802 30.48895 0.6508397 0.8735422 5.209743 0.9392639 1.615046 5.570292 44.92605 11.55659 44.04931 3.425264 1.561071 12.16613 15.23114 3.784959 1.526524 0.1366738 63.06759 12.86235 1.777896 0.4789761 4.41694 0.7132642 5.720464 0.5985464 1.923262 1.385226 10.03299 8.514098 2.339517 0.5278112 100 2.948351 12.4621 11.9008 7.858643 16.84537 7.470411 11.47973 15.76082 1.435549 1.081399 0.01922225 0.0678355 2.207224 2.036435 0.9964267 2.76628 0.9462262 8.25695 23.9347 22.95086 7.006584 2.936444 3.961076 2.194115 1.466124 0.5151037 0.4632458 7.529492 3.775779 0.04310809 4.830879 1.139267 1.767086 1.436358 1.434189 5.012218 7.851455 12.28728 0.1428069 3.388562 1.587854 8.562917 11.56693 15.21522 1.416977 18.7901 0.09746125 0.5262222 0.6469511 0.5888113 3.1657 2.87535 2.448846 0.8707783 1.555699 3.694239 11.95739 1.167934 2.778596 1.998836 3.069603 0.1589784 1.801637 43.9567 11.10054 2.065055 ca729c97-e303-49aa-a4b2-2e9dd5c0f6ae NA A217004 101 True False False 1 60.72126 7.450289 19.72127 33.27512 4.682622 47.56229 16.22066 1.562708 89.89665 1.059118 22.42609 8.683791 23.12769 11.00625 9.88613 4.096008 9.748882 16.18049 47.8471 17.45542 27.51931 0.7999721 9.927902 10.55639 1.702926 7.460176 2.459067 6.963598 0.744719 9.229388 2.823775 9.084501 2.93017 1.682607 12.11374 44.89923 1.660217 2.671672 19.92721 4.594338 36.42749 52.56943 5.323155 1.023724 16.4368 68.8914 16.594 28.293 55.37584 0.8203613 1.952086 18.0189 6.940129 1.353151 13.19001 0.954288 22.07379 38.18063 5.092741 45.93646 17.91225 16.95539 0.9631148 5.698473 7.542463 10.6246 4.394468 1.735206 20.43914 28.25062 15.41638 17.43122 1.969117 62.41061 3.3961 4.750225 24.05919 4.427555 9.707212 0.8431451 70.19236 1.555062 25.37576 2.077149 23.72 3.301572 12.73502 14.68094 38.1924 1.562476 26.27893 13.15798 1.139545 14.31907 36.86995 17.8017 0.8381608 12.39352 42.80387 4.936736 5.134128 3.964809 63.52883 10.77765 13.63353 1.895135 0.9560238 15.45576 11.57474 9.042368 3.712207 9.211147 1.777023 10.49322 18.25306 1.60099 2.556635 15.63724 5.795737 9.91509 15.52791 6.182091 8.802826 6.663118 8.218992 81.12685 13.54159 3.82648 2.357788 1.3274 27.90395 21.62303 7.355689 12.82846 0.9380633 13.36479 4.045681 0.8399543 14.8719 13.99635 1.901594 12.60466 24.40892 1.895204 46.11573 10.13758 13.17474 15.21464 9.582816 19.30328 2.734527 1.581551 51.34716 23.92596 12.99639 3.401159 7.656807 21.41091 4.509264 19.08961 4.998586 40.92731 27.9414 3.574919 2.563563 55.77832 6.536528 5.495053 0.7558044 0.9993721 0.9267627 18.27901 3.231282 5.326643 5.266554 0.6807944 1.388261 32.06791 8.403132 13.52511 11.81779 25.31149 20.53869 6.811495 8.292679 2.010918 2.5682 25.25882 19.85367 0.7877613 6.613316 28.90347 2.145184 25.28399 25.42756 2.141835 1.386568 1.058537 14.25432 13.24867 49.63524 1.319513 0.958258 35.0938 15.30724 25.6361 2.108736 5.723988 58.53637 21.45511 1.040121 17.18383 26.79302 1.904792 36.61174 94.38626 1.405453 41.4031 26.16388 17.74624 26.20514 5.694962 3.732756 13.18827 6.046193 21.14624 4.059819 5.107399 3.508162 1.413868 2.106843 49.27945 2.36898 11.74445 5.325786 1.335474 28.38639 14.61959 2.209861 10.32832 0.9823803 12.34395 1.938786 11.27068 6.223378 4.788962 14.48031 1.26784 3.185526 4.689086 53.55036 69.77367 2.263474 6.931761 0.7589934 12.00262 17.83976 63.9469 14.88782 13.65833 19.30609 52.75625 23.80528 5.979697 38.16277 30.88482 5.553092 30.52784 21.78981 2.928507 48.89373 3.310583 0.8446205 4.977777 7.115136 4.538733 3.505401 5.334866 1.829535 27.63012 2.057183 13.18261 1.31772 3.649951 56.31092 8.411251 3.772891 16.44605 17.65539 3.707285 7.157578 17.24166 31.70033 28.75705 7.213047 1.892659 2.279572 27.3279 18.93626 55.99269 1.741404 31.70875 9.16166 1.138379 42.41079 13.10124 5.575163 16.63799 15.10518 29.75771 2.312717 17.89006 3.463049 5.806919 2.586401 17.57776 1.900054 6.404 6.365981 52.13077 7.356676 6.670334 1.408381 15.94437 3.180936 2.008361 0.9864295 2.254804 88.53621 12.01433 2.04153 34.56441 4.287493 3.685294 6.447399 1.89164 26.42951 2.824298 3.630321 87.7503 1.439502 1.951807 5.862842 1.597597 4.003364 0.760085 17.97093 1.766004 74.19907 7.830325 19.12042 1.247226 13.37148 14.90595 1.866415 48.32368 13.2437 23.45095 20.82773 27.28804 1.706042 14.58077 11.77592 3.349093 17.81848 3.05359 11.07584 5.145956 4.085274 11.09265 2.636942 1.325078 11.26366 42.29345 69.2849 24.67569 2.766772 5.054911 1.462062 2.485906 6.460775 12.08091 1.203642 7.535615 36.01292 7.65809 2.518086 25.6827 3.231356 1.858153 3.859304 7.312393 6.115014 15.86581 6.453125 27.67996 2.551516 12.57979 9.355577 19.79374 2.634443 10.2046 39.22502 5.377189 31.97728 10.9514 2.751871 0.8691929 4.368714 1.188379 6.845314 35.28119 4.218792 11.19864 87.02306 1.336246 72.97524 17.20487 42.46214 12.00957 2.325547 11.93738 56.26206 18.70197 56.91183 1.656658 1.689887 5.716704 18.40654 2.953522 1.634539 13.16288 2.521525 2.313808 6.212501 3.319459 3.898766 2.775322 46.48319 1.138227 1.623173 15.92955 14.1608 10.33671 13.50851 2.887231 21.34887 29.814 0.6333289 51.99498 8.239692 15.83337 100 13.3963 25.39523 17.28153 7.440015 59.65734 36.25098 2.762709 3.210105 57.1251 5.271743 21.54303 20.20541 45.36897 7.420843 8.118722 19.95668 14.21357 1.537449 18.94543 8.198717 18.02381 14.45545 7.996018 39.83012 3.837313 20.23602 1.919097 12.99107 48.64025 1.93216 2.599628 16.00515 3.158173 14.31524 6.801474 10.96879 31.69162 10.98518 4.611762 3.227416 43.27937 52.17701 10.75373 3.833457 2.236122 26.52965 51.34736 7.748686 3.60594 16.0144 1.828315 18.27196 24.5134 12.2359 0.8730645 9.879163 11.1324 1.073589 1.911304 26.87114 18.62171 40.1949 8.464294 12.48075 22.97889 30.99164 12.44649 6.276836 20.29163 0.08418771 1.797858 6.453036 4.283051 9.139855 35.52301 3.514663 19.70063 9.402749 13.51737 18.32889 16.60576 5.098271 8.631684 5.550752 0.7795554 0.9793307 23.9374 8.302175 1.149951 5.071008 4.200931 23.17346 34.14595 23.79254 17.33418 25.35993 12.28169 1.277305 3.071687 24.26748 18.33734 8.100796 11.24101 13.11907 21.82985 1.244454 1.633366 11.17039 2.630438 16.1279 14.39725 18.60031 3.290897 6.302959 29.64152 15.77535 5.153956 11.23934 5.652303 15.55857 1.523977 16.45529 9.575615 39.53164 9.026287 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 78.62626 1.991534 12.91833 7.881496 31.412 15.044 39.79996 7.342305 33.37171 17.50071 12.31439 39.20958 42.12491 27.88574 17.85635 18.73911 16.57742 11.96868 41.42857 14.17217 39.83254 11.15812 25.28981 15.3038 20.28952 4.811276 17.85525 22.90968 40.87664 30.96665 22.23465 47.6191 19.86146 37.54846 21.66838 53.07344 19.29101 4.870129 26.26321 40.29943 11.17226 15.90967 23.32665 37.36441 18.46864 71.01752 25.81055 19.53921 32.74923 14.11442 43.22465 38.28224 12.80268 15.95713 15.60826 28.21409 39.25953 42.73901 41.63738 52.98211 36.44883 6.592862 5.154671 4.162632 30.19306 24.71705 21.17081 15.64468 20.94283 34.82412 17.57513 24.6414 25.68383 10.81704 26.94852 9.721353 37.8415 21.68795 52.53064 11.80814 24.05336 9.004167 21.54908 72.89601 33.84568 17.28436 22.88978 11.28967 32.92923 26.50988 32.15251 27.40086 63.67058 20.29917 33.41956 13.99312 5.465072 24.15342 29.96534 43.91284 33.2415 39.45623 26.64516 27.02207 15.77962 26.66759 55.83309 30.5958 29.48002 51.25059 47.98624 50.06232 45.2324 17.09611 37.29596 30.20881 33.37336 39.49351 50.57303 26.8481 25.18642 33.01586 21.72485 16.97291 30.60553 35.56161 30.427 64.16636 30.61202 14.82728 47.92253 20.57987 22.73878 38.63885 21.97255 23.0756 39.98733 7.106947 41.63585 26.71869 43.38939 25.94998 37.68092 18.58307 39.00132 6.612353 26.11312 38.31471 45.96198 13.93617 2.510743 39.569 12.92714 22.98631 29.851 19.40818 25.51836 28.23837 25.68135 16.23619 46.62957 22.55532 41.74067 27.9561 46.75661 30.02135 64.95069 42.88358 48.99447 30.12828 68.39071 20.00291 22.69005 49.31681 49.45926 13.84683 24.83269 38.20577 21.32551 12.61543 60.11019 45.08979 13.73159 29.39341 10.10387 16.09805 29.78445 40.14964 25.67636 15.03972 28.94917 18.52949 20.27253 26.15219 53.209 29.9164 17.29546 10.1252 8.829595 23.43447 12.75255 34.59475 25.98059 51.45794 24.1561 2.262997 40.54403 46.13556 28.93235 20.10427 29.18132 30.57431 20.49612 15.35397 2.132551 26.72744 70.20931 9.399325 32.00965 37.08768 36.8478 13.01762 35.17666 38.13467 53.1566 15.71832 25.49126 27.40405 29.68647 23.35609 79.16487 21.17862 21.2831 19.22805 16.50251 7.308177 42.14379 34.19531 10.64171 26.33997 10.7062 12.12325 49.3949 17.61127 27.69719 14.23558 27.01483 31.40284 30.03435 49.61353 18.43 19.46253 29.15677 23.78021 26.75403 18.15173 17.33863 28.0737 46.49766 68.05479 40.31065 6.081423 22.13128 55.99561 23.70895 35.81105 32.68016 13.24683 59.71486 24.96916 23.1224 8.536691 25.6767 53.55811 28.00209 20.28392 11.88255 42.75715 24.25109 34.3378 11.21709 42.48771 29.8787 48.84202 14.98531 16.72366 44.28455 33.99765 7.605503 27.89762 54.58149 17.58033 29.3803 32.86999 24.48734 35.01379 43.54456 40.6434 10.30833 39.83934 44.56689 27.02103 39.14245 25.52538 22.0095 32.07778 19.87841 16.60702 21.93857 23.07521 21.39367 36.60971 34.33473 33.02354 24.14975 100 31.5836 10.46851 86.1934 14.33581 32.79286 34.25841 47.13712 32.75526 7.6795 21.28875 4.818534 18.56499 25.83617 29.24348 17.94782 20.68346 29.85919 47.27586 26.50189 22.57989 26.5398 14.00749 27.69808 26.42913 36.79696 33.13726 43.38022 40.60801 30.66749 40.86303 34.7723 43.81543 46.59331 30.30956 32.52684 27.79782 16.06082 37.0249 36.44229 49.84839 50.65818 51.51745 18.84598 26.65895 36.83833 43.6442 2.761767 27.3437 2.510673 12.0791 56.09102 57.23288 13.61409 13.64611 23.00239 41.43792 20.48264 39.42202 22.2369 33.97175 31.38242 25.819 15.89591 54.06617 32.81992 55.82402 12.00573 4.409084 21.10574 21.71537 30.40901 18.59503 20.49404 14.74156 23.26865 98.14363 30.86131 34.01969 29.28735 16.62807 45.35292 31.88695 69.32912 23.94532 26.25427 10.36435 20.90875 34.34615 21.01674 40.76087 15.0696 17.61494 59.1455 23.19689 11.24555 24.95548 11.22679 43.05747 55.56629 19.48386 14.21671 40.02925 3.521978 14.03415 32.28505 54.10962 51.86558 28.96683 47.90776 11.32591 26.59534 6.02709 34.72174 4.724078 21.51387 30.93602 11.28524 13.29351 25.42188 9.924567 43.83577 34.16952 19.06266 23.89405 34.94159 37.71374 13.65767 15.01075 57.26044 36.27067 7.098304 13.97748 35.49722 16.48102 9.341053 20.02908 21.33514 20.40459 61.19903 41.64014 23.90411 44.28997 17.02489 47.01532 29.64975 49.8089 23.56143 11.89908 55.8559 34.66157 38.01785 16.96749 33.04398 43.79113 13.35407 30.47787 45.2761 8.064647 15.51998 36.95459 44.81337 14.30721 24.3497 12.68447 46.74884 31.54803 21.34162 48.19922 49.76797 42.03355 16.39609 7.158747 21.27134 56.35879 23.11852 43.27507 44.76667 32.21933 42.35856 51.41332 26.54364 23.82345 19.90234 19.05239 57.84957 19.01538 48.00533 7.11684 21.19578 36.84618 37.96172 37.25227 14.58727 11.11513 45.79335 18.05099 59.74447 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 d1b14e56-23f7-435e-93b9-320012fa4e54 Aspartic acid (2TMS) A144003 101 C10H23NO4Si2 False False False 1 100 4.61166 10.73711 10.16869 25.41812 5.325911 4.273465 1.251788 19.52275 6.427658 3.001487 4.914891 4.637644 3.514418 1.549603 2.999999 11.57355 26.8131 6.374149 7.21807 1.315545 5.12163 27.32607 16.06041 0.9035161 3.548756 3.451176 5.699457 2.40443 18.82088 10.11913 4.58836 6.778012 2.505825 10.36262 6.172216 1.255701 2.413106 5.486919 9.833243 25.60063 21.7555 15.94275 2.233607 10.05886 37.99338 1.164494 12.68329 21.68036 2.861776 17.99414 19.4408 7.201035 6.559841 4.334794 3.430508 41.59624 3.082156 2.917623 21.06432 29.80396 7.039621 2.080072 47.53186 9.047714 2.912116 4.76073 10.25132 10.91744 8.316782 9.521701 3.037557 2.486495 25.77519 2.833364 1.083574 33.22075 13.71085 6.017707 52.60614 3.180469 47.23651 7.871647 12.42998 3.102563 12.45165 2.14364 20.5932 3.922628 19.64657 1.608981 1.942549 26.33685 1.538134 37.53682 22.9894 4.919154 2.341762 1.727392 20.12551 19.16859 34.01574 6.02802 23.85527 16.27427 36.32282 7.374335 1.954561 9.467956 20.69361 3.946999 14.08739 7.574872 1.887635 33.65823 17.00312 7.095456 11.63934 7.127413 11.84895 3.558917 23.02464 5.288326 25.21919 2.795204 28.96731 47.02216 4.495679 16.6417 12.16368 1.490459 10.58914 2.177908 15.26446 3.058349 7.04467 22.88089 8.457701 5.201034 48.17336 18.99351 10.02851 25.17482 3.278209 7.606906 17.0148 19.75771 2.990155 21.90648 28.61405 35.23949 7.053789 5.234693 2.439946 12.32167 7.604603 8.893341 48.07644 42.47693 11.36923 19.18707 13.90645 10.41978 10.02307 4.994835 15.04903 11.16924 1.494046 13.43061 1.5008 1.120373 8.689497 48.69712 0.3552226 15.69695 12.08922 2.588653 6.700375 36.93492 61.32217 11.71362 20.46735 13.54148 2.948123 19.71436 4.746136 4.625353 1.559641 10.10691 39.98356 6.02516 1.831048 11.59488 7.609969 5.865096 21.22087 21.72431 7.79152 4.922169 2.061281 6.932344 9.404482 22.15174 4.552321 1.369127 13.4151 16.3322 2.193109 0.4238576 30.17298 14.43056 18.62193 2.119747 29.31738 18.43247 3.780589 10.27927 33.94744 2.482898 9.552275 11.64183 66.3676 31.29785 17.55171 6.105721 18.12017 21.04057 1.892856 2.553464 2.247253 22.05623 10.27415 8.369411 12.31481 9.891748 39.95709 1.917952 2.197253 17.56812 4.229182 7.726176 34.12545 3.464265 4.538023 17.76413 48.09101 4.516201 22.24936 63.9995 2.934143 12.45182 21.53959 22.16651 33.91221 5.621814 6.102299 0.8412056 23.23862 8.473554 24.44768 12.42585 17.03405 23.78833 19.40915 12.79863 21.34351 26.12147 11.03064 59.93531 17.86519 16.72537 46.71428 10.56988 16.52928 13.76976 1.725372 11.30012 19.44054 9.964658 0.7920532 21.51465 3.632982 21.62653 6.854972 5.215659 8.324675 4.101622 21.47158 4.065706 1.411772 35.979 3.674195 19.35876 23.26626 5.636041 36.77847 5.310653 1.085474 1.073309 12.21207 0.9535161 20.68047 7.066 1.727564 2.519383 50.15651 25.58675 3.575135 11.26372 16.22541 11.70035 23.23593 13.96853 25.1691 2.199223 14.20406 10.63074 31.08854 13.39864 26.48132 5.043794 29.23684 7.832663 13.36712 8.172978 19.61827 3.543064 3.016047 2.743011 23.45607 4.051159 0.6334968 19.61137 21.28144 9.690319 15.96303 9.595039 12.52422 1.093823 5.38895 8.728131 6.294113 1.367292 33.15431 2.537896 4.7449 8.631338 1.280686 1.027944 1.4015 4.466552 10.10841 27.34694 2.312992 6.42934 9.899852 6.780689 8.844746 2.956972 32.02441 2.717471 9.155016 1.83145 13.26063 4.026972 3.819941 22.29007 4.25499 3.785131 0.9868257 2.096413 7.00154 39.24957 0.7073286 35.86397 8.666595 1.802788 4.406792 18.39509 37.12658 1.662094 12.32104 22.88842 6.760196 10.11162 36.97836 9.112899 0.7422411 11.94503 10.79955 67.60335 5.447986 2.760543 5.011878 2.666529 16.24083 25.70345 13.82352 14.79211 39.70311 23.62276 10.57917 5.043784 29.15311 2.726831 4.886634 5.866136 19.36218 6.687189 5.206872 2.96783 6.840168 3.441889 13.10143 10.96502 1.69618 1.455321 14.00738 1.505188 27.21839 34.60383 10.70739 30.12355 24.46942 19.44436 9.391565 5.240905 15.59178 22.15268 11.4248 20.63862 0.6767914 1.189538 3.405327 7.598296 2.445824 1.891343 16.65714 4.782732 4.672239 8.495671 8.035752 4.271368 1.799434 22.00638 8.723845 1.57238 18.16523 16.82761 8.222786 9.949455 24.86641 16.20592 5.537955 0.6418784 9.394132 8.059564 14.09603 29.82427 24.22631 14.5999 7.412949 4.984455 6.735687 14.89637 6.567422 1.578192 22.28832 50.17332 19.10419 5.157387 14.35783 23.60404 5.840021 2.543652 21.9579 0.6400158 4.741459 10.62827 2.051055 11.3385 63.73513 14.49473 7.873805 10.83753 8.298871 8.139066 61.22657 7.647303 3.022072 15.77819 6.764474 2.941183 21.44133 20.38156 34.0527 16.80169 8.126513 13.58269 12.99265 20.27175 49.08735 8.910109 0.4229654 12.54368 20.41703 4.014074 0.696664 16.19204 3.237711 4.530829 0.8552889 4.896306 7.674325 30.3239 35.82467 7.627296 1.510684 10.76687 3.390397 10.27179 32.83324 12.38266 16.69323 5.908935 50.08178 11.41971 3.217982 3.294758 0.6627111 2.103323 13.75646 3.395946 3.839995 4.11833 8.933578 20.95766 15.25903 15.90694 11.54829 21.23218 6.514403 2.715687 9.299 3.510892 3.853891 12.01814 6.07633 1.065686 28.33041 1.528548 6.971958 3.697067 2.692905 29.40963 12.27428 35.07569 0.433985 3.465952 10.59965 1.806717 44.64673 14.75352 3.653493 7.913246 1.295217 4.385641 2.163332 0.8818029 18.59983 19.28329 1.732311 4.128184 13.88022 13.02343 9.427422 13.07245 4.600471 17.40487 24.26558 0.2555381 5.065943 25.33349 17.89965 30.64194 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 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 57.23644 10.84858 2.664872 4.750817 0.7653455 74.01102 0.5544897 2.020877 47.74302 1.088695 3.481505 33.91149 11.61651 19.64643 1.028008 4.822025 17.77639 2.984744 35.5233 0.3879898 20.50475 0.9873342 5.46887 2.673413 0.7014449 9.758025 2.881996 9.422483 3.25671 3.455389 1.189745 11.65895 4.966036 1.503234 17.76127 3.892638 2.220858 0.4279704 18.41755 0.80282 3.975299 74.04838 3.98689 0.7788475 15.54264 75.33861 7.121999 3.126429 25.66393 1.041052 0.8558856 4.368012 4.972561 2.264724 20.07393 1.572355 2.720779 3.785274 4.335685 19.24616 3.759122 23.5606 1.068325 1.184857 2.334573 28.69872 1.375164 1.10567 16.09921 19.02854 15.85987 1.8314 0.967931 79.57957 4.668477 1.854402 18.16694 4.023869 7.73824 16.55399 1.522378 79.78799 1.740884 2.904577 3.795296 2.971759 2.619723 1.896785 22.79642 28.78193 0.7409235 0.3892916 14.05925 0.3472802 7.103028 0.7446613 2.732351 1.031904 22.81132 20.45929 2.48567 1.483383 4.727947 80.40047 19.73736 11.15101 1.638055 1.037982 15.20145 1.502642 1.806845 3.227429 5.125178 0.303205 1.533324 19.49611 4.391838 2.047403 3.010481 1.424349 8.575208 1.872612 2.132487 4.451153 9.099619 0.9400932 36.87326 1.008885 0.8261576 1.481648 0.2929739 15.50446 0.5804805 5.743777 35.77902 0.7988378 19.38442 4.767712 1.172934 1.349385 27.33044 3.718588 2.899275 27.56969 4.167795 26.70047 1.86116 27.46771 1.663158 2.116508 14.66137 0.8746928 2.112789 1.368267 17.84833 37.15964 1.201628 1.216015 4.066651 0.7014679 4.282594 2.952984 30.10604 4.554167 2.13989 2.172359 4.57582 8.543085 2.592182 0.545029 0.4631121 2.019346 2.73296 5.349052 0.9876629 1.184374 0.8970631 2.829829 4.882519 1.448123 2.236142 14.49932 32.68673 23.10606 1.45598 7.73335 1.335022 0.8040082 3.443487 13.94434 5.921031 1.092317 1.167831 1.781693 1.68469 3.031241 4.109127 0.8165101 2.246947 2.780347 19.13139 0.5149801 18.73856 2.549506 0.8724404 21.32094 4.138609 12.92745 1.865806 0.9319115 84.97826 3.061476 0.819746 4.511791 3.493109 1.178356 0.6599957 51.30769 0.9170717 29.67122 16.65248 17.41176 4.089116 0.7088749 3.715374 16.72124 6.043472 0.9189709 6.880796 7.902803 0.9060004 2.576788 1.652783 75.23021 0.724484 2.646231 9.24259 1.060248 2.102241 19.12318 1.070071 4.766167 0.5894545 1.977426 1.25618 16.31755 2.040029 0.9627429 3.201408 1.959979 7.244651 3.637506 25.73756 75.68533 1.52856 0.522913 0.9873942 2.187914 1.97448 89.86459 2.179231 3.094891 1.905057 25.06226 17.48576 6.244267 8.493584 16.93933 16.95452 0.8351951 2.311903 4.476834 2.975201 23.51826 0.731284 1.442324 4.860312 1.644265 0.9549909 5.063879 1.914444 1.552667 2.92364 3.078751 23.29429 0.7061447 1.153902 24.64969 2.312795 5.548233 17.44042 16.60866 5.82206 0.90579 19.6405 6.187123 5.649373 9.234983 1.297197 3.403138 24.73454 2.731619 3.705446 0.9745566 0.689119 2.805622 4.450091 0.9471415 1.162865 1.945034 7.301348 2.543272 27.27276 3.069653 1.531883 2.967319 3.560599 1.982414 6.006001 1.555529 1.586509 2.53743 1.318104 43.88345 3.700783 1.307895 1.249089 0.9033844 4.969854 0.9548436 1.607023 3.917377 45.8106 19.52115 2.207012 18.99034 5.076764 1.85929 7.917625 3.088576 23.70721 0.8940987 1.336087 64.30407 3.184596 1.237119 1.000608 1.397473 15.82029 0.5006066 1.145422 3.282295 76.69637 1.339427 12.71317 2.905237 0.8689728 2.973011 2.766245 5.904372 4.574501 0.4472153 2.359779 17.90221 2.683888 18.13478 1.184173 0.9227961 30.97552 1.573651 21.87429 0.5768301 19.81048 4.587782 2.281066 1.206889 0.7634511 13.65899 3.255287 77.57101 0.8059552 1.644183 1.379205 1.936369 2.571358 1.348762 26.69606 2.015522 7.423695 0.3980078 2.38831 0.8433146 19.54292 2.623837 1.978256 1.292855 1.141805 3.019826 0.4663613 4.998302 3.837973 2.136465 1.448279 3.717281 20.39432 1.914479 13.19124 22.41911 11.33692 34.05716 32.7271 1.433054 1.661849 0.8038073 0.4818287 1.39279 5.756657 0.6371499 1.032094 12.11812 36.42434 0.4878621 100 15.42023 30.94475 31.81671 4.791577 0.8635765 4.572165 15.31233 26.77422 1.969513 2.512884 3.87824 1.97063 3.123875 2.186754 3.367846 0.4515437 1.144129 2.487534 2.286039 1.318669 0.2108166 78.48105 0.7812908 2.06086 2.728822 0.5893611 0.9387705 28.85267 0.8304508 4.038593 3.592567 0.8744318 6.215143 0.8358065 2.321651 55.78239 16.02315 2.085797 37.25704 7.258423 3.189318 18.58887 1.888642 0.5953864 1.910496 1.150594 0.763746 17.56257 23.08677 0.830987 10.04452 18.10493 1.477184 2.07034 27.57877 27.9306 15.05175 16.6915 18.44728 22.56102 0.7605332 16.76583 2.512197 14.64329 1.613276 2.127513 1.831082 3.10193 1.378579 30.64305 3.998025 19.3514 6.409222 21.87234 1.383102 1.902175 25.991 26.24676 1.854735 7.051481 0.936112 43.4905 3.182726 2.318065 4.417734 1.467736 0.5549513 9.386274 4.222205 15.46859 0.7621517 12.20996 3.412129 1.593188 0.5738261 28.16643 18.41524 1.10788 3.739119 20.33626 16.79109 16.97971 3.852492 17.96705 9.545184 23.7686 0.1250422 1.78436 1.648301 5.37723 1.735727 0.4869045 3.25041 2.278471 36.18992 29.25266 20.41059 2.337242 0.7061934 9.803542 6.75856 0.8029583 2.42762 3.810528 0.6475962 0.557925 1.167487 9.068276 25.09567 0.6443402 30.74539 2.725832 17.65192 2.928454 1.743744 1.665719 3.464365 3.547416 1.093148 21.42173 27.74493 25.65384 0.6481974 4.346711 0.9901022 4.614368 1.546762 3.181669 30.87038 2.055289 1.883842 4.46602 18.09876 2.31946 0.9094226 0.8436021 1.55995 1.691204 1.469142 16.48874 3.203236 1.164897 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 16.35747 4.839479 11.69688 11.27554 4.688836 49.47399 9.869492 7.1444 19.19219 3.910035 1.135572 9.348297 4.713342 7.224434 7.755483 7.733112 5.191307 11.06382 14.91418 6.070927 9.997752 10.92088 5.736258 10.72272 12.60407 8.460021 5.821374 6.303127 7.128266 7.63944 3.800376 4.744544 11.93184 8.608855 6.886101 16.40207 1.637398 0.02700183 9.648654 7.691336 12.04719 69.9427 9.490898 10.57857 5.202368 48.18636 9.763917 9.780789 8.356349 12.07942 5.371123 10.45075 13.6716 10.15257 7.045738 10.08098 9.139331 5.050134 10.41509 6.320561 5.881493 6.148849 8.608396 6.919329 10.14069 6.851452 14.92503 4.86488 5.439764 8.034912 5.326257 10.13373 0.01363301 45.92466 9.130445 6.257708 3.041528 8.851539 9.232234 48.17936 8.199555 47.01402 9.717591 11.02394 11.57907 8.878064 8.563246 6.725326 10.09348 9.343094 0.0386363 8.083352 5.309934 0.02793903 7.067659 12.70615 10.20399 6.94969 6.776577 6.329903 9.11184 6.465557 9.639917 47.13294 7.531888 7.444177 6.886443 8.967807 5.17703 8.585506 9.008548 10.47324 10.552 0.03261514 8.686733 0.9487161 9.535128 10.79426 7.737692 4.777647 9.955009 7.550982 9.501872 9.842296 13.73676 7.85192 13.26949 10.79077 5.548037 4.355316 0.0112517 10.23244 7.319909 10.59564 9.503991 8.187347 2.404644 9.859103 10.20118 7.555335 9.732575 8.078637 7.725573 11.06925 9.777916 8.727295 8.55091 7.926339 6.483006 5.82999 2.426063 3.85725 7.734932 4.688377 5.988976 10.05893 5.755651 8.085043 12.25315 5.294894 7.440296 10.69095 10.12176 2.273232 7.402915 11.64689 16.48409 6.035648 11.13081 6.713669 0.06124149 4.883176 6.076219 5.048276 5.774562 5.828013 11.68342 5.538554 9.430359 8.060262 6.125423 9.995494 2.718775 9.951879 7.081398 10.59883 10.32439 9.868263 9.79526 5.474474 7.886042 6.428029 9.20782 13.63871 9.936225 11.15685 6.455898 6.668242 9.529775 11.38701 7.0122 5.91224 9.355616 0.05376024 7.060142 4.709614 2.47873 4.40893 6.930219 51.87295 10.80553 9.076579 9.933243 13.33384 6.774177 9.830182 19.204 6.970944 8.531337 5.392857 10.13588 10.2025 3.097953 8.420619 7.748541 10.3596 4.20995 4.283111 4.065923 5.480375 10.39376 6.313013 53.60399 4.263712 6.013122 6.298234 8.244879 14.42836 7.053157 5.378442 13.32408 4.483304 11.90675 5.91585 3.104223 0.2444012 7.694027 9.940001 13.22134 8.319158 9.62034 8.449775 47.03801 6.268106 7.663764 0.04119104 7.414693 8.665695 55.78104 9.484114 5.982228 10.33239 8.173752 5.88668 8.465291 9.416104 5.591947 6.802869 7.559172 8.436861 7.304283 8.034197 7.580527 5.954721 4.704996 9.532625 5.00268 7.011473 4.018915 8.548996 8.026108 10.93961 4.551432 8.782541 5.356738 6.89335 8.409381 11.03012 6.065456 7.184652 7.39 9.311261 7.719283 8.265151 8.678829 9.63259 8.025058 8.038591 9.991976 7.886746 10.86916 12.57756 0.05989619 5.603753 12.32521 4.286308 11.37568 10.38505 5.831831 6.502633 4.824871 6.765805 14.54677 9.725208 10.08688 11.13578 6.480731 7.67416 10.09492 6.443224 9.396593 9.305707 15.9433 9.781639 7.026931 6.06342 8.839236 4.936445 5.273488 9.20282 3.636891 16.17686 9.666452 10.58307 6.145834 10.86998 8.445868 4.875415 8.944483 7.856199 8.028018 6.835396 23.69436 5.909751 4.24533 8.200202 10.36021 9.310026 8.460377 10.70919 40.90599 6.719091 8.777174 7.247093 7.315275 13.69046 7.360572 8.361061 9.054912 10.02855 9.190358 5.940283 6.148891 7.037537 7.831963 4.382597 8.814194 5.673894 7.674553 7.363733 2.843594 5.328153 7.634723 7.449976 6.459022 9.926929 9.139529 45.53581 8.770842 5.232689 7.361909 14.68351 9.821663 10.90924 8.266703 2.721158 11.32218 9.992428 10.46214 10.17007 9.858327 10.43793 7.790802 5.89321 5.964345 9.029182 8.621577 9.635087 14.07664 10.1044 11.40434 9.059989 9.055266 8.502524 4.931998 7.115611 11.31113 8.56734 5.408134 7.168519 9.744844 5.413247 4.295964 10.66461 8.275838 5.769292 2.580272 12.50792 4.700874 38.63213 2.079262 10.47789 9.429036 9.383398 8.998961 12.76766 5.213338 8.900525 2.917732 2.966146 9.594384 7.87395 0.1918857 8.280346 8.240069 7.489817 5.909579 12.34336 7.207712 9.800235 0.02600293 76.24013 6.352623 3.244035 9.159122 7.452827 8.382231 9.349538 3.739135 8.245853 10.96496 1.184448 8.895541 9.625652 6.194976 19.06107 3.102002 12.44659 9.537832 9.323005 11.03978 5.933811 7.412857 10.89043 9.267735 10.76026 7.294321 7.229442 7.307262 7.410852 3.649669 7.92071 2.489652 8.2407 7.044216 10.44934 8.519844 100 7.323835 7.672135 5.628971 6.644413 5.281896 12.44058 4.853285 9.319506 9.588996 10.5949 7.508546 9.785277 7.257004 7.094891 7.373423 7.669144 8.974246 10.75717 8.678985 7.541025 11.35402 6.450257 6.652 11.41411 10.40707 6.21302 11.86128 1.997101 6.785829 2.823542 6.29272 8.790988 2.055267 10.85227 11.58546 8.14118 4.832163 8.134759 13.00611 9.19972 7.179898 3.411906 8.635645 9.200019 5.670455 4.509161 6.365411 0.05935025 11.00714 6.888942 8.789605 6.402917 10.54648 10.10547 9.103384 8.845798 9.832367 8.808915 8.706296 6.03873 11.01507 6.772823 12.73759 11.41653 7.790884 0.0580443 6.585096 5.324876 7.177052 11.40677 8.386104 8.209368 5.823715 10.35426 2.6043 11.38743 9.581916 9.924038 7.423249 7.037104 8.481964 7.099259 0.0965388 10.49339 10.67884 5.327439 11.16078 8.844479 8.364282 6.745232 10.25761 7.337229 7.425458 7.520835 8.657186 6.076858 10.04476 2.904557 11.37424 7.214272 16.9373 6.804986 a4a70dca-5e3d-42ca-a01b-1d33d3f925cb Glycerol-3-phosphate Alcohol (Phosphate) M000328 101 DL- C3H9O6P InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) 57-03-4 ChEBI:14336 C03189 Glycerol-3-P e9aae2ff-c696-4a15-8d9a-348bbc2d7ada Glycerol-3-phosphate (4TMS) A177002 101 C15H41O6PSi4 True False False 1 18.1683 0.314058 0.8397318 3.259232 4.362055 14.17297 0.5691028 1.089747 0.986739 4.958997 3.87444 0.8874835 14.90766 1.947684 0.4537896 2.270059 0.6064222 2.080972 0.4994259 0.4948804 3.660541 5.486403 4.482503 1.808605 3.61038 1.433531 9.824455 7.049337 0.9474959 0.4589734 0.5738354 0.283105 1.458515 2.205715 4.92155 0.3697548 0.9695046 5.37919 1.514611 1.279139 0.4252853 1.61094 3.071185 1.28968 1.45482 4.109853 0.5483319 5.111817 59.50048 6.926786 2.130938 2.728862 17.17994 19.01888 7.174637 5.202352 2.449675 2.528603 1.608198 2.526389 5.039505 15.68839 1.553509 3.231618 2.375671 6.113595 2.736706 0.4411638 0.7272398 2.619588 4.673602 1.500574 4.559617 3.661572 16.69569 0.7022959 0.5189791 3.834598 4.435662 1.343902 4.910482 21.99741 18.05681 0.5205739 0.7697244 1.413847 0.6574217 3.359668 5.38184 0.5394651 0.7430488 0.7069675 0.8181204 3.942883 2.326294 0.7814819 2.684194 4.06706 1.427958 1.053675 1.524119 8.496929 2.543944 0.8059958 0.302032 2.181572 1.454947 0.7193666 3.40636 0.9299952 0.7590884 0.333681 2.300837 0.3321976 7.859354 0.3733632 6.626656 1.659681 4.11148 2.002026 16.94078 0.6878863 4.867073 0.7213491 0.8960541 0.6376033 5.726051 3.881905 5.910086 0.5757238 0.3749317 0.5078205 2.067674 9.364965 4.280526 2.81307 12.69648 0.82523 1.357401 2.632269 12.29178 11.64347 0.1524303 0.17689 3.588246 0.6028971 2.065135 0.4238155 0.9807516 9.510342 1.568558 11.91937 2.472021 23.14963 3.398554 2.338773 6.127351 8.670721 0.5298766 1.357028 0.8777791 1.777994 1.173056 0.6613914 6.053396 2.292097 4.190942 0.5813063 2.83911 5.485384 1.220755 6.043039 0.6030894 1.870159 1.87458 1.088164 5.150489 2.727333 0.8286907 1.262676 0.7253885 7.20533 2.735715 7.654925 1.46191 2.009842 8.812971 1.601722 1.361644 0.4535744 0.6384524 0.8619837 0.4320026 1.768227 0.671554 17.1704 1.928601 2.496538 6.524926 2.646734 3.07892 1.235802 0.3936127 5.431198 3.523536 4.311397 2.756696 0.4158395 2.739893 0.224496 0.9787335 12.36367 6.360002 4.511756 3.925507 5.153471 6.430164 0.5789998 0.5275578 3.876684 10.92404 0.515408 2.164876 0.3229082 0.4509616 21.42852 0.9948643 0.496337 0.3070388 0.4569744 1.515388 0.285058 3.192845 1.492836 1.181365 0.9564003 1.436972 0.442238 1.561217 0.2740659 1.666531 0.8282411 1.328976 0.4701611 8.168895 0.702698 0.9772041 2.740882 6.550328 1.815464 7.169555 5.794572 3.699172 0.6068531 0.7708355 2.03783 2.325114 5.303455 3.609627 0.5480798 6.721848 3.435757 1.528823 1.506202 0.4923235 5.344791 2.213478 0.5144842 2.094929 0.9712962 5.399971 5.874557 4.838035 9.523199 1.474621 1.48773 7.190356 4.434601 0.3675407 0.5859866 1.345047 3.545871 0.3606507 0.9055731 4.598022 3.204918 2.915941 0.9646444 1.730853 1.373585 13.95017 1.027897 2.495883 1.473079 3.918043 5.484615 0.3903534 4.096403 2.429294 0.7128372 0.9127278 2.192009 3.139935 0.3925253 6.631878 100 4.616098 0.4291905 1.960725 0.555294 0.8732033 2.428559 0.7955698 0.4834614 0.7801102 0.8582366 7.430672 10.79241 1.663472 14.94858 1.069075 4.955656 6.343213 2.938146 3.492497 0.9975594 0.5198817 0.5234683 7.65523 1.526262 1.490578 0.455898 1.861781 3.841726 0.8030824 7.278061 0.2975084 1.138419 2.4582 1.650067 2.028045 0.5641292 0.5839601 8.669728 11.55513 1.8292 1.928734 0.7264662 3.322797 2.552903 0.3778177 4.981038 2.130985 4.33007 1.252434 2.810892 0.4693491 0.3403637 11.73224 4.581516 0.9853998 4.841091 2.091608 0.455044 1.336842 4.514708 4.237403 16.76484 1.873131 2.545382 3.077393 3.978199 8.917001 7.068231 741d97d6-e08f-45a8-a2a4-35e151fe3efa NA A175008 101 True False False 1 11.44112 2.726728 13.54258 7.929693 3.120363 65.27556 14.91401 2.792367 6.276445 4.882026 0.3256012 10.45309 3.810829 4.072388 8.864841 0.5876368 1.723414 6.357934 2.863618 9.341561 7.350264 3.437782 0.9479732 1.27305 2.832155 0.9619685 26.35702 0.8314554 17.96886 0.3191245 21.06852 3.165878 6.064479 17.39472 2.539302 30.24039 0.3492833 2.537968 1.323394 7.042019 6.578635 37.02368 2.90136 5.898136 4.317253 45.72342 0.8666383 10.55324 6.622593 6.716998 3.793434 5.625269 12.89279 13.03317 6.784827 1.054901 7.198914 2.520582 0.4850953 4.665198 1.173243 4.57811 5.423526 1.245459 12.77385 2.191348 11.15129 16.04112 4.896501 1.746724 4.370326 16.12335 65.70726 31.86255 3.037886 69.11868 2.827376 2.821398 63.69355 7.191806 47.38103 3.67341 9.349474 3.043603 15.57018 0.7101272 3.189161 4.762239 2.843207 13.09719 9.473767 2.639261 12.36881 12.90142 2.587726 2.388046 8.848889 0.7904225 2.737147 1.040597 39.05153 8.132368 1.38865 15.07244 4.029108 4.105706 13.13425 33.35587 7.543268 0.6122085 0.8974708 3.320356 15.80643 12.93344 0.5974939 2.166767 3.568582 22.84021 1.287286 9.010385 1.917017 6.302778 7.229283 3.144607 9.686996 13.72809 6.039409 0.4547231 5.868804 1.439961 70.68108 8.849819 5.795536 1.200119 7.417731 1.802136 3.473327 16.56172 1.723538 3.448703 0.9052701 0.7060189 12.82425 10.0963 53.53211 2.543952 30.58501 7.598309 5.587954 9.846131 1.186125 1.022935 7.398934 0.6906956 14.52137 0.859686 2.747843 4.169627 18.93575 3.84653 0.8033311 2.145591 1.479756 6.588822 4.921833 0.6438305 7.99538 17.72602 2.255697 11.6381 1.324507 0.6282591 0.49933 2.64109 10.55683 0.7415064 3.002298 2.52495 11.41288 2.050588 10.31401 10.57571 0.9101572 33.1944 0.6895474 5.502951 6.151693 14.4904 11.7321 3.113589 11.768 12.12275 9.696645 17.32208 7.669378 2.976176 0.2012915 1.009676 52.56734 6.982688 5.100206 6.251318 6.73787 13.60154 21.24531 7.646081 0.8796172 3.019996 6.00043 74.31222 3.585743 1.164108 10.57454 3.882354 1.34641 7.91199 1.612142 1.952376 0.5777872 0.4473523 22.35181 36.65998 1.98821 0.869046 0.7435051 22.83521 12.4598 1.378357 14.61015 1.25657 7.487328 14.21576 3.864077 68.7262 1.011713 2.238576 2.717337 2.155193 12.21289 6.863581 46.29855 2.228107 7.892064 3.723649 7.447188 73.51119 11.66973 0.6651334 3.685388 6.506869 5.707901 5.565812 9.373393 6.727936 72.74907 0.9066992 12.7869 7.274488 10.38246 6.057269 12.44571 25.8288 17.20091 0.7688397 1.61496 1.344308 1.061132 22.93151 13.61915 4.935446 4.573833 1.55136 3.729684 6.001225 25.90541 1.044333 5.805535 1.319093 2.891345 1.373961 1.701239 8.080545 14.58407 0.6646777 4.54424 0.4968425 2.36698 11.64252 6.169821 1.544415 12.25313 1.060093 13.78964 15.73356 21.14144 0.7420827 7.694183 9.791335 13.31154 1.120186 8.985885 15.26736 6.692749 15.96436 5.617832 4.998591 1.113065 0.4326319 2.969992 15.62227 0.7454906 13.02699 18.34587 1.029439 1.999421 19.28751 1.336222 7.47386 7.256546 32.51393 7.958405 1.017789 10.82554 0.4896293 3.895838 2.480392 7.090018 0.5566825 8.019358 15.23977 1.307601 17.54044 5.8073 0.8288093 13.61446 15.70297 48.90546 10.40085 3.071896 2.303918 7.524714 14.50915 3.555191 6.057662 18.15806 12.36564 6.822897 6.631403 4.462261 1.304467 1.130349 1.553556 6.752915 13.37145 3.134745 7.537283 100 0.4729908 5.736607 9.534727 7.563659 15.41319 12.26184 46.11422 11.29014 3.405935 3.001662 14.3754 15.96994 1.301073 1.157914 0.8271357 1.599901 21.80772 0.9556749 6.194997 0.7886549 12.28765 29.55669 1.787215 0.9003077 0.9982098 11.2149 1.325693 13.60403 16.45225 29.03559 0.5861012 1.471439 23.25285 3.234695 9.407163 0.7319569 12.09761 3.093374 18.46682 3.078775 1.259958 0.3615167 10.64292 1.531704 0.7812595 44.5159 5.625998 1.722851 85.74906 52.79617 3.51148 3.704967 17.09204 13.11991 9.712257 4.587148 6.24388 0.1664317 0.4087111 35.24862 11.88058 5.952333 5.718802 5.015532 8.829989 4.778792 11.72412 20.05008 0.9194911 45.2777 18.2307 0.3341521 9.482985 8.917092 17.08793 4.558871 0.8779692 12.85602 12.38415 0.3424573 9.467427 16.98519 13.35257 8.963659 62.97937 3.295359 4.284395 2.110916 9.764651 8.046237 32.37318 9.421158 1.082239 12.84574 4.802589 4.685502 0.8956631 0.9609191 12.86594 0.2570307 5.80781 3.477715 0.08503957 0.8471611 78.57365 8.208946 16.01089 5.079725 10.31988 3.762904 19.11108 1.738222 8.766883 9.318165 0.9545572 3.463497 1.107156 7.672673 10.88247 4.160806 10.16919 3.084965 2.747824 7.145469 3.852911 1.943751 1.66051 4.183657 5.557704 25.03879 0.6346853 9.240532 0.3374947 9.907089 0.6716267 3.714578 0.5939201 62.86069 0.7670771 18.02094 0.881753 1.492838 5.406912 20.81156 5.389521 4.026493 70.44382 9.239632 5.585289 1.505149 2.26088 0.6869957 0.2505898 30.20089 1.171939 24.78428 13.22308 2.990856 5.437574 2.804704 8.717547 1.918534 12.94658 15.29632 0.7247466 13.20557 7.161448 15.89424 11.92167 15.48471 0.965257 1.099229 1.857196 30.15218 9.947202 3.096652 6.138808 10.08393 0.2148998 13.34842 7.949822 3.857223 1.140219 0.832127 3.305542 3.3415 26.44205 20.09108 0.7861462 15.59352 12.3912 5.436751 25.75496 1.801959 6.904457 3.098941 1.011828 12.79832 1.539152 12.1561 0.09470312 4.562412 2.198666 22.72556 2.077466 32cf6d13-8f08-485f-b79e-f8a6ac318e07 Quinic acid, 3-caffeoyl-, E- Conjugate (Phenylpropanoyl, Quinic) M000003 101 E- C16H18O9 InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 202650-88-2 ChEBI:16112 C00852 Chlorogenate a7805fdf-1028-4275-a8f1-3620610199f6 Quinic acid, 3-caffeoyl-, trans- (6TMS) A311001 101 C34H66O9Si6 True False False 1 0.8241193 0.6305107 69.21307 0.3174699 0.5978847 14.52355 10.37897 1.895593 14.42089 5.141374 18.35792 1.932977 4.735594 8.643843 100 13.04325 24.23932 9efa0294-1bb3-4b77-b3a6-36d80a92f8bd NA A318004 101 True False False 1 0.8193338 0.4580563 78.33375 0.8668439 1.566671 2.088124 1.376416 0.2589005 0.4282708 1.600743 0.308481 0.6380019 0.2893006 2.722257 22.95269 1.171337 0.3182338 1.877591 0.6487238 1.400448 1.099085 1.28079 0.9936435 2.255484 0.6352038 0.3759699 1.345632 1.463101 0.6519647 0.07950211 1.65815 1.155433 0.1871004 0.5824157 0.3502918 0.1129281 0.13048 1.281553 0.766526 1.316348 1.69991 0.7559328 2.038988 1.103685 0.6041562 1.097512 1.717542 1.589569 4.496783 0.09223169 0.7044877 0.2923361 100 0.2552647 0.5976912 0.2525094 0.6645354 0.1182018 0.4849407 0.8478888 2.702718 0.4948426 1.841428 36.34259 0.4246781 1.217806 0.2974283 1.515845 0.4560421 0.3638808 2.527762 0.2956152 1.65442 0.510594 2.085954 2.075733 7.190205 aba096be-8f38-42e8-b394-3875a9945d43 NA278005 A278005 101 True False False 1 5.032444 25.284 0.892755 10.37624 10.31221 6.363906 38.43544 2.892126 14.10239 5.17836 13.13059 1.180766 1.24755 1.597002 46.34663 5.515569 3.65444 25.68394 9.419093 8.529566 18.75982 11.7091 8.453304 1.643172 3.730287 12.08233 11.74474 4.154644 4.694781 1.999774 26.68293 60.92554 3.268133 3.252504 4.113881 1.991599 1.508333 2.978892 2.138644 4.107331 5.363046 38.38522 1.961201 34.37351 8.425797 4.588733 3.537106 7.426749 5.788547 2.287693 67.67729 5.903046 5.342316 15.13372 3.110174 9.772125 11.86257 1.27536 2.85776 3.878969 4.384756 8.164405 11.56675 23.7979 10.69149 3.600254 13.34242 54.94224 2.128062 3.347667 2.069491 29.58201 21.50726 4.317101 2.403667 2.261652 42.4584 9.007578 1.661937 2.018501 1.826532 1.478333 2.924203 3.850339 7.843716 7.829556 2.037009 4.90263 3.570812 4.878656 3.645704 1.274849 9.457912 1.705661 74.84762 13.16447 12.09252 18.90667 9.827786 4.8505 2.341285 6.527252 15.87786 16.5621 18.5974 5.499153 1.478299 1.112091 6.43242 46.18317 66.74331 5.855311 7.248023 7.090247 7.298335 47.52108 3.796476 100 48.08459 2.251596 4.099002 2.615555 1.993446 10.85064 13.4633 57.56987 11.54828 25.5514 4.200066 34.01206 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 2e8fdbb8-38ed-4a8d-9dd8-38dd3c1a3271 similar to Cyclopentasiloxane, decamethyl A113001 101 True False False 1 1.7106 23.36983 7.509219 17.82476 1.83259 4.726463 1.413897 2.74785 2.994979 28.64451 0.8449199 3.555191 1.273169 2.327433 50.2854 1.082273 4.217179 1.095173 0.9491165 2.448214 5.370205 1.839378 2.886681 48.634 4.365579 1.254254 8.443203 1.079839 1.617992 2.735927 4.481901 1.180734 2.1383 4.89188 4.190704 0.8442487 3.407617 5.535313 1.652777 9.334093 1.100501 53.83683 9.300599 67.16838 7.428616 2.571629 3.657292 12.25431 3.175066 48.04869 1.413618 1.198847 1.46718 1.584959 3.444024 3.088827 2.053273 2.012966 1.417312 1.679816 6.8564 1.607703 2.947054 38.11648 1.713648 4.874775 2.80109 3.147254 4.750802 2.819853 100 1.428287 1.21938 4.046103 1.845791 2.653169 5.709148 1.792075 2.464151 6.011697 1.437503 1.715014 4.225556 3.873189 3.550753 2.736775 1.891694 5.278863 2.198108 1.412799 2.39143 3.68099 5.02545 1.927396 6.080698 1.548595 3.709028 3.28651 10.40383 4.115065 6.342022 7.065373 3.387014 0.8885399 4.562757 43.81561 2.016274 2.310279 2.130372 3.582355 13.3478 42.05752 1.415572 3.470464 2.06058 5.761766 25.78791 1.189232 2.126714 1.381501 4.070033 20.92377 2.667624 58.69621 9.667974 3.244887 10.57104 3.266346 1.997179 9.610604 4.409685 1.433623 4.372156 62.73264 4.10502 1.851385 3.333554 6.224203 4.175984 4.840116 7.327614 15.42413 33.00693 4.273097 1.700302 4.685602 3.08812 3.925542 1.381526 3.833294 1.739192 2.256925 2.008539 2.34185 4.087436 10.69401 11.27759 5.035563 3.816448 5.065131 13.27713 4.118558 6.878921 5.442324 1.652463 3.848806 2.067062 2.501699 1.372424 4.432309 1.908705 5.160429 2.226724 1.741559 1.447197 3.738604 1.746463 7.228264 8.039164 2.27284 2.771086 27.0994 3.258214 9.215323 4.726934 3.203153 5.678035 38.93842 3.547993 4.527043 3.823729 3.842044 7.100524 1.733796 3.88433 2.816038 3.795789 2.524848 1.800291 1.081985 3.641648 1.900287 1.786631 1.304128 1.725353 2.881756 0.8127811 2.019083 80.9727 2.240643 1.161367 4.516931 3.726118 4.266721 8.967132 32.77531 2.130759 3.860786 2.50498 1.5625 3.141613 2.129989 3.431987 4.288707 4.176804 35.00472 69.06032 4.234671 1.401337 2.693382 5.145005 2.517507 2.492912 1.274176 1.877682 8.209365 54.94308 0.9294305 3.831883 47.10782 1.108523 3.777667 0.9049895 5.169611 31.64134 4.756191 25.6969 3.04841 1.507637 1.067046 16.78106 10.78162 3.451228 2.431666 3.845537 2.977973 6.595473 2.615294 34.31161 6.318325 3.017359 45.90656 1.953246 2.361803 4.685551 2.716682 2.327157 3.207319 1.805705 2.696692 1.350664 4.971591 2.049399 3.049282 2.586947 3.147901 1.2508 2.378088 0.9729158 2.471139 1.472256 27.52848 4.429193 2.282275 4.979792 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 dcf0b901-619a-48cb-af7c-3b05c682133d Serine (2TMS) A128001 101 C9H23NO3Si2 70125-39-2 False False False 1 30.10879 4.654873 10.51728 27.00979 7.083912 36.15912 12.49761 13.69964 11.6667 16.2479 3.977336 7.913334 5.703453 8.957182 14.04989 1.824062 1.741887 10.05367 8.926186 9.902319 5.509275 9.095362 2.383748 18.17094 31.85143 5.040534 20.40282 6.510705 11.3849 9.798247 27.57349 7.234189 12.5187 11.89991 3.743563 9.062877 1.882067 2.825764 10.36247 7.410708 8.247359 30.70475 5.878966 14.6866 7.584467 39.37862 3.133618 10.66501 14.60563 9.316064 15.06046 8.469103 11.07694 12.87293 7.956525 10.6761 15.52052 5.922619 4.954279 10.38282 8.141647 6.886493 11.85051 4.961071 9.509246 4.349047 11.16446 16.75995 8.098417 10.56447 7.967711 11.38574 3.080401 32.8858 17.62963 14.00266 34.53448 6.397055 7.570843 54.83436 10.82134 38.88548 17.87945 35.54493 13.61764 10.36569 10.2512 10.60446 9.059255 5.210304 2.500129 7.597575 5.920152 2.676049 3.938157 31.04091 11.04621 10.67431 6.255539 9.732568 11.53387 5.222485 9.09032 36.80513 8.463513 2.324885 12.86749 11.24047 7.780302 9.121725 10.50965 20.39413 8.870923 2.284159 11.75629 34.20857 9.066746 21.63733 9.009615 7.299123 3.949105 15.39014 16.89086 6.40711 7.097652 7.833574 8.954846 24.12017 8.560612 26.7882 1.380258 7.677283 9.672073 7.340593 6.587996 14.50426 28.54506 7.452592 16.35695 3.682723 3.846314 13.28036 13.3939 5.460543 13.74566 12.47763 5.72679 4.802762 12.80695 20.98733 39.17937 15.29791 14.01081 12.98856 8.363708 8.324852 13.22872 8.098598 11.03096 8.004386 18.4164 8.010573 12.9065 6.442803 10.34198 21.30012 6.888076 3.241867 11.962 8.452862 2.065296 8.644269 22.0642 2.741168 14.73485 7.782532 8.66215 12.09455 15.17636 6.074564 12.4243 6.864116 9.289481 6.989103 6.493217 7.130989 10.38217 2.079177 7.960081 1.761193 5.301518 20.80206 13.40867 17.72806 8.433399 18.7267 8.50656 8.068071 14.264 11.25643 13.00145 11.12312 9.888411 10.90604 2.230424 9.424872 9.242492 3.110878 5.675988 7.132876 30.62918 11.27464 11.60366 7.173481 9.352513 10.43319 13.06793 19.17978 17.601 3.852305 7.725519 42.65771 7.049312 4.794679 7.674119 2.451245 7.878623 12.66286 2.817205 9.056112 13.42058 6.59302 23.04256 32.82212 7.51691 9.065504 2.488456 14.47818 11.05216 7.756741 20.57675 9.963547 10.57999 17.63331 18.00572 56.46246 4.761359 4.727023 5.380338 9.082915 7.132634 17.20964 11.53089 38.98692 15.29613 8.652516 1.025449 15.39013 8.575823 40.55018 8.984264 7.369096 11.02316 11.60093 8.241759 6.622172 11.46144 9.789002 59.47615 7.325812 11.87387 21.21401 6.990556 10.67721 7.722095 16.08129 19.13023 16.84279 18.06008 2.220939 12.743 13.00548 15.19346 22.01104 7.810208 7.80087 11.16871 9.982172 21.80227 2.401265 1.632848 8.710727 17.96279 7.53202 5.222221 15.79125 7.15588 3.989458 9.547194 8.957688 9.141046 15.62811 9.986202 1.308621 17.7582 21.71169 3.039191 11.35172 15.31064 10.6582 8.403049 13.24822 3.89625 11.8636 14.85276 13.30647 8.865396 5.952481 20.14068 15.80476 9.017284 7.3862 7.307464 21.97056 15.59553 8.629174 13.12053 10.67287 2.323927 20.48905 10.48997 2.033608 6.360714 3.763983 15.79031 9.51671 8.372863 15.68721 4.641381 8.125845 3.73648 9.299226 7.316049 38.85445 13.84005 11.33529 13.04959 14.85186 3.125392 1.523587 8.509479 9.330284 34.14429 8.63002 4.721499 12.5929 12.61992 10.85008 11.87908 13.71121 11.69423 8.630872 11.65828 8.748031 16.90614 3.251937 15.40964 6.626432 7.413533 11.79091 6.007836 9.645041 39.5477 13.29769 16.01942 18.21157 11.71785 13.64345 18.21221 40.33743 8.569004 16.61162 8.783271 15.8036 9.639463 7.788975 8.364698 1.410516 9.009336 8.875908 4.145069 13.39855 10.20916 13.51552 15.5439 11.34896 8.541675 12.89611 10.35919 7.004721 17.08187 17.38817 8.69917 14.32199 4.52142 19.87212 8.952847 10.20173 5.34118 11.25655 5.21371 20.58231 10.13679 9.917774 9.798622 5.138474 8.200826 6.56602 1.874491 31.4608 9.010695 8.913713 68.09826 26.01818 8.470675 3.437341 15.22511 14.23433 14.00059 7.88052 12.39836 1.410725 1.538298 14.97138 11.95094 6.823752 7.286047 13.56339 17.88966 16.80052 14.92946 15.40522 9.678284 2.501297 21.52543 11.19121 1.379012 12.84955 11.90392 13.67663 9.301147 6.286209 12.44895 8.619115 1.280811 9.037992 8.117107 14.63905 13.62325 29.29036 100 5.089952 9.399516 9.571216 8.823153 24.18043 2.522615 14.69776 8.834395 9.035062 9.149036 9.31121 9.026056 6.077913 4.871964 16.26795 1.626206 4.555051 8.706102 8.305623 6.130436 59.81361 9.445109 10.62508 7.580554 14.53533 9.261259 16.92633 17.12267 15.81348 15.24363 10.78624 5.602102 6.982347 5.38432 17.49204 3.284723 9.799177 11.70966 42.604 11.84479 23.98644 8.289588 16.08404 18.49341 8.624645 14.27727 2.175013 6.611059 3.211107 11.88511 3.893389 6.461193 11.05888 28.21068 6.515621 13.56743 8.036422 14.56956 10.6607 13.50663 5.329369 9.378128 20.61645 14.64844 16.1962 3.381809 3.709257 7.428469 0.6964373 2.88744 22.25086 3.906553 16.24471 15.47655 16.71796 11.81081 22.4704 18.58411 10.21006 16.17428 9.628346 19.41862 9.101483 29.97009 11.91702 9.682399 10.23241 1.570102 9.050996 8.713438 9.746793 10.54198 6.39247 14.3888 7.987648 8.690139 1.664158 12.50521 14.80332 4.127407 5.243427 2.533535 11.45529 3.45316 2.286508 14.07845 12.81624 1.442623 9.601827 18.47928 6.609189 17.71194 10.57231 11.06805 4.466924 10.66783 11.11403 11.7944 13.30816 2.25948 13.85612 4.620534 16.03084 11.68691 4778e8d5-26b9-496f-8315-0e0086f398f7 Glyceric acid-3-phosphate Acid (Phosphate) M000105 101 D- C3H7O7P InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 3443-58-1 C00197 Glycerate-3-P b68adc4a-a164-498b-8d60-3b2ad81e217c Glyceric acid-3-phosphate (4TMS) A181003 101 C15H39O7PSi4 True False False 1 2.683625 15.88621 34.28875 77.22829 4.546408 9.274874 13.5518 17.63552 3.459164 4.422165 3.136677 8.948717 5.014778 3.961778 7.829176 1.87433 2.426934 4.030861 6.811771 100 91.28162 2.527451 63.491 3.4537 3.268091 4.060695 2.707282 3.711711 3.454513 7.513453 4.206641 4.954231 16.12296 2.652671 43.83031 43.01202 10.06586 3.645093 3.329134 4.079271 4.309916 15.65071 4.755579 3.331222 6.237314 13.03432 3.200365 3.715467 36.97294 5.170638 3.68172 3.817693 3.969161 15.06154 3.501381 18.99165 3.616756 2.813242 2.855733 20.55218 14.41894 3.353593 4.380934 3.538209 12.22497 1.981915 3.030262 3.07657 30.05133 2.314463 2.462739 2.355583 23.28401 3.097232 6.52662 2.833374 27.10115 5.378877 3.746078 3.381618 27.91502 2.955304 4.373508 38.85193 12.33387 2.111697 14.94427 3.529378 3.715681 3.611029 4.642784 2.348797 16.16024 4.156367 2.660539 2.370503 3.43606 15.80121 3.634889 2.574495 3.6122 7.885851 4.382945 2.755322 3.021236 8.728282 6.270031 3.851339 5.191917 3.667837 5.568782 4.956183 3.638691 4.412747 13.70264 9.115883 3.850348 4.697889 5.307345 4.062857 4.287724 4.939973 3.210012 4.092436 23.75147 15.4152 3.807528 13.87141 11.82479 24.57673 4.069243 8.209828 30.25204 3.186152 4.073198 2.778658 16.38195 16.84926 3.719451 2.780586 3.943407 4.802996 4.274315 8.511759 14.57377 17.06746 13.65512 4.011832 4.480888 3.899397 27.38175 3.83845 12.58539 6.050477 000502b1-a5d7-4e63-96df-3b39be5398bc NA A288004 101 True False False 1 16.18899 36.23513 3.276441 4.8291 8.323241 20.50352 3.882014 9.902044 20.6807 2.11027 5.746199 26.48702 4.509686 10.8423 19.58113 1.900469 30.04495 4.318752 2.879193 1.496929 8.437675 8.223253 11.66666 10.48455 10.57034 17.56996 21.37471 15.90111 3.836298 5.456933 19.34456 5.370188 3.086823 3.472387 18.28466 21.11446 13.26682 6.422046 8.799462 4.771913 2.943861 5.167431 2.3453 2.989434 3.055676 22.42942 4.944815 27.87407 18.38732 9.735715 20.53698 11.42918 8.057579 37.78259 4.71524 13.77034 22.94255 23.23925 4.110876 10.17322 19.25945 23.20327 40.95663 4.618936 19.39071 10.74051 42.02794 3.002502 7.191488 35.3457 26.32089 12.03964 3.981364 43.18532 17.66341 8.883723 5.42688 4.467187 7.615792 2.789385 21.04668 24.84907 18.32645 3.994563 8.701143 2.727973 2.611534 14.29052 5.040911 13.83226 2.614627 20.17857 4.373722 100 3.090599 25.7798 25.88297 30.36941 5.891412 12.59815 17.32346 46.72522 24.37784 9.225321 19.43589 12.44972 3.645839 1.984611 2.802321 19.41439 24.62622 13.55102 20.17023 3.75587 2.735929 34.58335 10.91309 66.42278 29.08162 12.00423 8.244986 6.069098 4.416239 4.559552 16.20544 15.97341 79.03633 56.60639 26.09731 18.37569 17.33113 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 5a3a5dca-6fd3-400f-974a-3da3ce04bbc5 Siloxane A197008 101 True False False 1 1.895572 10.33867 0.9490684 8.300646 1.001589 3.371461 1.998585 5.908372 2.297014 2.167687 13.5223 3.518239 7.173438 0.7204305 0.9003508 1.412295 2.273716 7.15099 0.7387544 1.108623 0.9492759 4.434231 2.809604 0.8734949 7.139872 1.103024 1.46115 5.736414 12.78341 1.691693 1.131538 0.5148318 2.453449 7.673612 6.936033 5.838982 1.912856 1.169747 0.9586089 11.29945 1.177981 0.8619271 11.16554 2.315717 5.419933 0.5012735 0.6232279 9.529995 1.083368 2.160738 4.231532 0.9517801 1.789213 0.6103384 0.4575934 1.039776 11.69899 4.699971 2.323739 3.451199 0.8035265 23.3203 2.546273 0.7989613 83.29852 1.031017 8.300379 0.649331 2.853785 0.4959787 2.100556 9.969739 2.499457 4.482399 0.8167878 2.796209 1.900836 0.6390354 4.051691 1.521419 0.6984567 0.7039611 0.4614006 3.100354 1.586007 1.630791 7.045864 1.159105 5.030568 0.5290107 2.969107 1.705223 14.31078 2.297292 1.302894 1.95534 13.17683 2.165775 0.7387676 3.898578 1.933711 12.71051 0.8456655 1.234403 1.72599 2.190375 6.918521 3.806682 1.52183 11.8903 4.273585 4.264169 6.043449 0.7215499 46.20321 2.784727 3.484253 0.9691113 5.249729 2.982573 2.595398 3.389295 0.5328105 1.204646 0.4720964 0.9767689 13.48592 3.06682 2.399661 15.48782 1.793342 1.007011 1.066872 0.8467053 1.208833 0.9593393 0.663663 3.146009 13.08766 16.89114 12.20529 8.960954 2.345497 0.9027741 2.919315 2.005959 13.52345 1.177284 2.643716 2.464 3.205814 4.524714 2.885778 1.485266 12.55942 4.973979 29.73658 5.010493 0.7818679 4.392423 5.631473 1.860175 0.45862 10.16284 1.367096 1.737571 9.276741 1.082165 1.430287 0.6911213 0.8938555 2.047159 19.9227 12.02419 1.46414 2.180554 2.537113 0.8765429 11.12817 8.102865 1.072922 1.993824 1.347905 1.765895 2.501505 6.964822 2.732023 0.5950158 94.83055 1.692785 1.020648 3.297824 0.4887104 0.5773786 7.48543 1.205862 0.6646702 6.998775 20.68144 1.250256 3.297609 2.164449 0.6783687 1.908339 2.444924 6.842389 1.880642 5.631778 11.3156 97.1912 11.84101 1.991789 1.026066 0.545084 1.467969 8.097077 8.678078 5.048625 0.482814 0.8301037 6.660998 16.16336 0.6429938 2.693826 2.744953 0.4300797 1.059154 11.06723 89.66344 2.742324 6.355713 0.860981 1.4129 0.6908296 3.87872 14.92898 2.443544 1.079716 6.100739 13.89036 6.059016 1.935574 0.652333 0.6079991 0.3554434 1.455254 9.196173 3.453742 0.7022744 8.410457 13.90015 1.972091 19.20236 1.606678 4.026131 2.919591 1.086135 3.112869 5.433089 15.01018 0.4835645 0.8603699 19.77364 6.426691 4.156062 6.855271 2.554972 5.593728 10.40556 1.628961 2.323636 13.52849 2.948204 1.411517 2.577628 1.101709 2.526234 2.531483 2.547806 0.7524265 1.100193 14.59418 0.9161347 0.4813838 8.932597 0.5298491 8.062097 1.311686 0.9193497 0.8496594 0.6213052 0.90028 1.234152 1.770105 1.56149 0.6805302 1.236447 0.4909433 1.937339 2.383666 14.24026 16.70142 12.62151 4.56654 4.921972 9.487596 4.939566 17.59063 1.051975 2.134259 0.734385 1.119388 0.4922658 1.086619 1.496152 3.981742 0.6418906 0.5262623 3.584925 8.97762 13.43755 0.9196528 4.974523 11.60171 11.02386 7.981785 5.171935 8.19721 3.748291 0.7959388 3.21184 2.798112 1.086012 2.059629 2.988397 1.321384 5.995777 4.128508 2.46852 0.9555222 1.746116 0.9899684 1.915865 13.26484 0.9279596 1.268311 1.441138 2.719807 1.992579 1.965496 1.959056 1.595827 9.646299 1.141086 1.538353 0.6539242 2.503223 1.172158 1.614792 3.25446 1.215524 12.3582 1.126514 1.885628 100 8.980042 0.6788405 0.6213474 6.078388 1.017723 1.361958 0.447599 2.840382 6.198565 9.475715 0.9168727 2.100506 5.245935 6.531192 12.60471 2.609092 0.7954078 1.364146 0.5800518 0.7339355 1.132027 13.35184 8.271654 1.217165 6.447467 1.351965 0.4365477 0.6128759 10.87071 13.30031 0.6241676 1.019667 6.1238 2.998865 2.299504 0.9820297 8.350137 2.337806 4.161198 4.161379 1.298332 8.594769 1.905448 3.102162 0.8846244 0.688435 9.512049 0.4544185 91.7425 0.8437163 1.010879 9.42501 18.13016 2.450232 1.750515 0.7628942 0.8840611 0.9572829 11.7231 0.8277854 2.185665 4.476499 6.142499 17.74145 2.675184 5.303991 9.536561 1.914154 1.658803 1.76554 3.029886 5.115533 2.727516 0.9137765 1.159501 0.7986413 23.02813 4.423156 2.574277 1.855467 5.915772 6.250417 0.7181298 0.7756581 2.166704 8.835388 0.4760097 8.196423 3.028468 2.071274 10.45936 0.9542001 0.8772483 5.378339 4.276919 2.59877 3.505559 1.295201 6.257835 2.969615 0.958352 8.869578 5.035628 1.869135 0.4577959 0.9656224 1.686485 1.935683 7.292185 6.040439 2.054005 0.7328916 1.018654 3.474367 3.47367 0.905901 1.225141 1.797989 0.8772945 2.46736 0.4139255 2.155964 1.027596 2.166715 2.516575 0.7241963 6.238891 3.512808 1.331445 11.69374 0.7879959 11.92327 1.395146 f4a11f81-7a3f-42c1-880f-d585b690c87b Galactinol Conjugate (Hexosyl, Inositol) M000673 101 D- C12H22O11 InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8+,9+,10-,11?,12-/m1/s1 3687-64-7 C01235 galactinol 996989cd-4161-4d87-948f-3e152ac4d4b0 Galactinol (9TMS) A299002 101 C39H94O11Si9 True False False 1 65.39061 4.697584 0.2209654 0.2218816 0.1884699 30.51397 0.218366 0.9452884 69.71776 0.04576163 2.219291 25.4458 5.315696 14.49622 0.1549442 3.012516 14.14813 0.1421569 46.98872 0.08526507 30.47084 0.4656467 28.77209 6.460382 3.600816 4.465924 0.1507533 3.889055 2.134859 0.1067812 0.03635599 5.327456 1.130173 0.5672534 39.69369 0.4198658 0.1082543 19.78711 0.04598942 0.3898266 44.06519 0.4801349 1.051154 11.82286 39.27645 6.247056 0.3321497 52.0655 1.468952 0.1249098 0.4712057 6.816082 0.7088129 21.5195 2.203433 0.4650778 8.34994 10.70919 44.90086 0.2908184 9.644982 1.847039 0.3353159 0.1111304 39.35724 1.411377 0.03545982 15.41668 19.06244 10.11823 0.1813155 41.27855 0.2943781 0.08060622 0.1633769 1.288645 48.87033 0.6465552 43.78342 0.8770786 0.877662 0.834506 0.1755359 2.32074 0.204905 37.65725 26.37199 0.2920401 20.01699 22.48975 0.3148152 0.1877067 2.440019 17.55292 39.42698 0.3363797 0.5868893 0.5290486 36.85237 42.26966 28.2958 0.06901186 0.7383919 10.74064 0.104539 0.07966209 0.4637504 0.9100407 0.4593669 1.117221 0.7111003 0.3656954 0.7215315 4.079257 3.202658 0.2181281 0.9064408 6.831912 0.2694673 41.76726 0.3129002 0.07862142 0.0676564 30.10522 0.182284 3.04639 22.88926 0.499137 0.8273594 0.2926901 16.57387 27.38195 3.435445 0.1667642 62.00331 3.064288 31.85417 1.92647 21.33944 0.1319983 0.1196625 0.09596779 0.08117118 0.03907019 20.29983 28.85615 0.2136907 0.2263457 0.285684 0.05571189 0.2223449 0.3680826 31.8151 2.887571 1.691034 0.8422419 6.052175 3.914154 0.4418851 0.4987224 0.1054373 0.2506143 1.979135 0.4158377 0.2777764 0.3742582 2.047529 0.2825924 0.8356709 0.4415982 23.47397 1.467195 33.36369 0.4390501 2.325941 0.8515415 0.3581533 26.70941 1.436189 0.3585787 0.2900615 0.2890672 2.032678 0.4775605 0.4243113 0.06137568 0.1179479 0.1971737 27.12329 0.08667617 46.17574 2.606528 28.32069 0.1805752 1.667499 1.534046 0.1542625 28.34306 0.1597869 1.772917 0.05593075 0.1464947 0.0510914 0.346766 89.80987 1.852474 25.22886 22.42067 8.11211 0.2741025 0.288416 0.5747858 42.38039 3.594607 0.2177741 2.847867 3.312112 0.1614962 3.329362 0.08075834 28.62292 0.20975 0.4740581 4.01152 0.3797402 0.2767605 10.87875 0.04444106 1.988171 0.03551031 0.3777188 0.09769171 0.4300736 22.77419 1.649012 1.390924 0.5404935 55.01221 41.02689 0.2737752 0.1525628 0.07737289 4.554686 43.315 0.1315466 0.454421 0.191967 50.77139 18.53408 3.727169 0.1079802 28.34265 4.128136 0.462448 0.2336275 0.3278471 0.7541179 44.41327 0.04477948 0.02393594 0.3804571 0.1884997 0.1915463 1.941272 0.2539898 0.08741049 0.2234254 0.2662147 14.14077 0.1363395 0.2026837 53.67264 0.2316075 1.871443 44.44214 11.16055 2.997997 0.9878433 12.3 0.5022117 0.4339303 3.993776 0.7877432 0.5853488 35.33413 0.1251876 0.6152276 0.6786582 0.08483314 23.12957 0.6743596 0.2778982 0.1935523 0.2111536 0.2945966 36.0927 0.1454552 3.337792 0.2594855 1.680358 0.5553684 0.1942668 0.2093287 0.1171945 0.9946028 0.5728173 57.73889 0.1734853 0.2092097 0.3568481 0.1105027 1.335529 0.05220621 0.4822477 2.021376 87.07253 31.9576 0.8257253 32.14606 0.5890954 4.170256 4.66399 0.9518338 50.40203 0.2071236 1.928975 100 0.4699198 0.1232076 0.1159801 3.012574 1.838817 0.180013 0.1558764 44.52145 0.0563717 4.14602 0.3485029 0.3412323 3.002339 0.8449684 0.593649 0.03840107 0.1975593 0.0944322 22.54543 0.210071 9.876801 0.3393002 0.06427997 19.38067 0.0350344 37.86501 0.5084494 2.562663 0.2495075 0.4720404 0.9762665 13.80138 0.3760034 39.97509 0.2365339 0.0981247 0.2412445 7.835041 0.4421906 0.3036536 36.42322 0.7877208 1.060167 0.1378052 0.1876951 5.604817 20.06665 0.1641361 0.1395513 0.1087068 0.8195094 1.357363 0.1297977 1.051414 0.4326848 2.997691 0.1253881 0.1650636 10.12144 6.840524 41.51936 3.93675 34.80182 8.300791 0.1767075 2.372383 0.1153241 0.04386498 4.059688 18.35642 0.07970021 61.16297 0.03966222 44.11027 14.01155 99.56488 6.654416 0.08420376 0.6151004 14.32303 56.471 0.5892501 0.6267638 0.1545997 0.1723958 4.073954 0.130915 0.07075606 0.08599793 1.165054 0.259929 0.2885837 24.38468 0.1127471 0.9824321 0.09279922 0.09421483 0.08678778 41.15076 0.462132 0.234872 0.2815889 0.3269249 0.2969585 0.1401844 0.389653 75.87578 1.042217 12.34997 1.593365 0.2837291 35.36297 0.1109606 0.391323 0.2555075 0.1987439 13.62893 37.80362 0.2416233 1.556207 1.846423 0.5570549 0.9267417 71.04272 35.58157 26.36002 29.93131 97.07928 33.12455 0.07716811 15.80951 0.7347842 9.470333 0.5261616 0.7447568 0.2535426 0.1154536 1.159395 7.645305 1.184364 21.7533 0.1285945 35.02892 0.07267885 0.6075333 37.67064 48.0841 0.7478153 0.998107 3.917538 1.885381 0.4144589 0.1487601 1.982696 0.1729263 0.1048783 18.59994 5.405035 7.977514 0.4654565 1.437332 1.506069 1.984143 1.225914 7.098299 0.2199902 0.1469413 23.6257 0.8533815 13.92487 0.5689838 49.43592 4.269975 29.81156 0.04757824 0.0626216 2.910907 0.1868619 0.0982369 0.1579563 0.3459276 66.00202 43.64909 5.260063 0.1245465 0.08081399 7.788581 2.284382 0.6454249 0.673107 0.2817004 0.1172663 0.3819416 1.778622 31.54403 0.2981328 53.6097 0.2729973 20.4506 0.1440336 0.87818 2.758913 0.3585893 2.045296 1.413571 24.89923 39.74441 72.3158 4.851701 0.2960092 1.939365 0.2545212 0.1762188 68.32761 0.06630258 0.4594694 0.3165157 27.74049 0.4803538 0.1183906 0.2008515 0.2028807 0.9741485 23.47 22.38008 0.1628149 0.2982931 6effd7f8-3dde-4431-b2dc-3eb11f44a826 NA A237002 101 True False False 1 44.76606 4.067009 14.92008 20.56621 11.08361 30.66832 29.16875 18.70545 63.45113 15.15868 26.6906 23.03056 32.58476 21.15606 20.36209 4.223308 11.8616 14.61949 36.15118 21.56775 34.85395 31.93049 8.055175 12.75754 62.89499 4.076433 14.49966 4.20224 28.74817 12.61985 13.39831 4.680776 24.14903 29.91402 30.52335 19.44485 1.209481 16.72943 17.77946 18.41131 38.73897 23.5053 33.97534 9.095504 40.45655 45.51842 16.92653 30.68937 35.19366 17.38717 16.4869 44.99023 25.52403 34.42152 38.41595 14.70112 40.63226 44.19789 23.74922 11.37177 22.24149 37.27543 11.69986 23.89564 36.05541 42.08339 19.63262 10.79675 21.24921 8.065394 20.85802 41.40017 16.08258 22.81198 62.4908 16.7063 22.38199 97.26308 22.46012 43.19304 29.2096 24.48707 38.97206 11.99705 43.17335 11.64465 42.36231 23.07022 21.88515 8.499535 10.90945 30.90386 29.34474 36.17449 31.57034 21.9835 14.04667 9.799962 20.82872 38.64867 29.61281 11.51213 19.02981 35.21137 8.479154 13.02873 16.4543 30.04424 29.80817 14.88309 16.21179 21.2551 33.26483 13.24006 9.829884 41.45462 11.64047 19.25866 22.74725 40.70589 14.31585 60.24348 28.83168 16.28981 13.51288 39.31044 26.32061 25.27482 31.06245 26.53602 75.81743 19.94382 24.14948 11.16101 26.1856 28.59237 13.0445 51.3453 23.30965 27.3947 21.75812 24.96286 12.01158 11.82065 79.76909 11.77545 13.84645 28.24624 13.33715 28.13192 16.45384 14.55943 19.1505 14.73841 14.39969 19.34988 24.30091 37.81997 43.45112 30.64008 25.45785 3.674706 25.19291 20.69073 15.41264 14.84599 1.832497 9.946568 13.02245 24.94288 28.18394 14.72374 14.3635 12.89381 22.87622 28.4915 39.42588 12.97012 51.69092 42.88472 27.00393 24.69709 34.81049 26.20166 10.38404 25.02608 44.07003 16.85237 21.05258 17.24889 15.08883 24.85363 42.37032 13.72221 26.97191 35.3038 19.26938 9.056615 27.52182 1.736357 15.1061 36.70693 17.66059 33.50964 11.98552 20.0835 18.88013 30.30137 66.54307 34.26834 20.53274 14.89708 92.25291 19.35906 6.869525 20.6144 31.12306 22.9179 18.71039 1.76237 2.693306 16.07641 31.42946 17.16329 26.57775 12.14811 13.32304 3.579739 28.32882 18.71383 9.924031 16.07069 25.64595 11.44789 17.18961 20.38677 74.73439 10.50297 8.233315 40.53981 25.03975 25.54076 28.49095 43.35508 22.32475 21.58443 14.03638 44.49751 39.83625 15.80241 12.4313 17.46256 28.50115 12.85299 23.19452 25.56594 17.24962 88.97898 11.22435 15.60307 12.403 20.76998 26.00236 14.44679 14.27546 28.23991 12.13439 14.26957 1.486888 20.64651 20.82324 17.56369 18.12406 29.54564 11.34979 19.43459 30.19399 22.11548 2.324683 33.30021 9.272932 38.23225 13.57669 10.38395 17.83405 32.23317 4.195521 33.28843 22.0499 40.16145 16.37119 37.3952 33.53227 19.19123 6.009732 34.13272 34.07516 10.81314 10.78355 11.0938 42.537 19.57987 62.94164 16.37173 28.50487 12.23772 25.34808 13.57326 22.04918 16.70274 21.25738 37.19077 26.554 13.73397 16.2914 21.46893 2.27621 19.91286 25.51172 2.136488 64.03149 23.68954 22.37978 19.35025 24.40986 26.92433 3.332387 26.03774 37.00592 19.89943 40.68743 61.00289 27.69922 13.43595 17.81177 38.80022 34.82138 18.48267 17.83048 47.22859 22.45735 62.95349 19.52075 14.7461 50.42787 26.36187 22.82673 32.91368 22.79208 28.21889 15.15569 22.7369 7.612808 12.6281 15.44459 30.71859 18.58879 27.82195 23.9952 86.9596 13.07386 13.90829 22.02759 35.06582 32.71284 19.67343 43.47902 21.49057 22.11559 11.76304 52.70766 23.69582 11.08314 26.70578 0.7572745 23.66786 15.75466 12.63302 20.7615 28.31526 23.4845 15.84512 16.13268 14.37176 26.1786 24.43059 23.04106 21.37741 20.34973 14.3535 14.57971 10.45718 16.65448 5.583848 22.43108 39.98515 47.37498 21.98566 11.47918 36.10887 13.59484 9.534883 42.48322 36.29763 13.83801 57.91674 56.29767 13.54174 40.71613 65.53742 25.22703 57.33763 31.48696 24.78285 23.17297 10.20788 31.12168 1.221502 1.614956 14.98392 23.79811 37.20061 13.59104 23.32845 13.85316 64.33366 15.9932 25.17994 29.90983 15.11895 1.337077 14.53005 25.68094 21.55641 41.90018 5.358871 18.41327 14.04351 0.4629916 26.45296 22.45507 13.22074 72.24886 76.04501 31.65517 32.41809 40.6316 31.64654 20.18863 15.57488 16.03788 11.10703 26.07087 27.8846 24.17132 12.91479 4.682339 24.68195 12.05742 0.911599 44.23656 43.29924 26.97525 28.27336 100 22.00265 19.04321 10.7941 17.89053 6.674849 13.97621 22.37823 33.52471 15.23865 25.16642 19.27735 19.76437 21.03921 18.37598 26.89232 19.93664 23.98054 29.05313 29.52805 15.00609 20.36816 32.74271 37.9325 18.22585 15.81241 2.707735 12.13879 3.106423 31.13204 29.46334 6.439692 20.24872 71.78994 25.82664 35.87059 35.64872 40.88999 28.05272 24.73866 12.24079 22.81726 72.84158 33.7465 15.91863 36.87495 3.02615 26.23839 17.93825 3.879722 18.86093 25.20855 22.80532 18.0278 35.30448 38.00093 11.58444 13.18965 21.79841 7.712243 27.86086 27.07064 29.2916 18.96678 23.48807 11.18375 39.73008 34.35871 24.12684 43.36583 12.67488 14.20553 13.33492 0.7851273 39.39764 18.73363 45.68562 13.38056 19.3917 34.40623 41.9472 36.05925 21.40644 1.917683 16.48101 13.89889 51.07203 13.76686 26.48217 13.15346 27.08923 13.41522 24.42231 12.92739 12.88455 1.067539 21.7793 19.71767 19.79803 16.38182 a3b49fa6-c8fd-43f1-a601-41f153b3442b D260482 A260006 101 True False False 1 2.682647 0.7207402 0.338927 0.9749197 2.61598 1.111401 2.742885 0.7291383 0.982861 1.560644 0.4169225 0.414822 2.478473 1.07183 0.6682177 2.511333 1.589954 0.2396226 1.377343 1.468963 1.723899 0.2677775 2.867347 2.374296 1.450661 1.454493 1.718731 1.519618 0.2495117 1.042245 2.374505 0.7461282 1.040453 0.3076559 0.9788775 0.8306922 0.8464122 4.794306 1.360384 1.448983 0.4814045 4.392822 2.150866 0.7604271 0.7555476 7.928253 0.514609 1.917572 1.202421 0.5568602 2.437531 0.9304677 1.652279 2.713392 1.684396 1.781483 0.6479796 3.052535 0.2690168 0.997093 0.3502032 1.017787 0.2388013 1.129129 0.3460777 1.247328 2.711467 1.842004 0.823907 3.284669 0.8024462 0.3565149 0.9646336 7.999332 2.962467 0.6995748 39.72281 0.8757834 1.248959 71.41077 0.2332586 8.363634 0.7821274 1.187489 2.297801 0.3232423 1.189129 0.4785663 1.310582 1.764187 0.7491207 0.7585338 1.229456 0.8014637 3.695524 3.165825 2.005746 1.755866 1.518057 0.9709634 1.514354 2.518345 0.8195559 8.176669 1.811451 3.300778 1.512707 1.652611 0.7826542 0.4046357 0.285904 2.223162 1.172401 2.164474 4.080692 2.416046 0.2754121 0.7901873 1.701967 0.9542072 0.2852787 2.818106 0.8674904 2.728788 0.2419987 1.254256 1.833218 1.136714 2.90119 2.338957 2.547645 1.338969 1.017134 0.9434952 1.837683 0.7703504 12.41294 0.7841353 0.6347811 2.954328 1.811765 1.427618 1.05722 0.382507 1.57539 2.325682 0.6973867 1.43355 0.3975526 2.407345 20.37673 1.292904 0.3545704 1.63252 0.9412107 0.3856995 3.260884 2.822737 0.6826196 0.8055965 0.3649466 1.478736 0.7682643 2.174634 1.582782 2.666244 3.412678 0.9768356 1.484166 1.867519 0.6754206 0.3510913 2.341685 1.185189 1.512688 1.409097 0.2949975 1.156855 0.4147395 3.043883 1.008043 2.672567 4.198701 1.182964 1.325025 1.047195 1.200591 0.2291588 0.2971013 1.003835 1.624963 0.2705138 1.11803 1.919208 1.990355 4.289704 2.20269 0.379534 0.336838 0.5940133 1.774825 0.4058521 1.038579 0.3798866 0.2972303 1.033669 0.2790613 1.936703 0.687834 1.810869 2.611124 0.8643717 0.3810262 0.3362678 2.402916 0.3893321 3.561104 1.248917 0.6296531 1.404213 0.8678246 63.93533 1.099736 1.755534 0.80044 1.092451 1.31466 1.388995 0.674252 0.6588175 3.39842 0.3051887 2.044235 3.064845 1.295118 1.329018 0.4195535 2.400175 0.3414214 0.5676715 1.983533 1.667024 0.717698 0.8792711 2.306448 57.70978 4.932951 0.94064 1.172561 1.66004 0.8779562 1.986963 1.149124 7.865554 1.480041 1.939067 0.6451976 1.680199 2.55372 3.099854 2.170132 0.8876847 1.135837 1.129844 0.8882399 2.468811 1.865949 0.5937291 58.58857 1.310945 1.255319 0.3729182 0.3209186 1.121843 0.5126303 0.9147426 0.8986787 2.244547 1.521791 0.6660841 2.590305 2.302568 1.514122 2.30787 1.302361 0.3969888 0.7809329 0.9705532 1.045703 1.18376 0.6620896 1.466191 2.078537 1.079927 1.650361 2.635761 1.662031 0.5487591 0.5498714 0.3798715 1.246681 1.153301 0.9868628 0.7110574 1.304969 3.570267 0.956394 2.04799 2.206702 1.411224 1.499347 1.550402 1.017703 0.3714981 1.312609 1.023123 0.4233954 1.280103 1.950984 0.4108336 1.048627 2.69698 0.8455045 3.365521 0.4340886 1.829301 0.9667468 2.189997 1.345106 2.231358 0.269709 0.6234184 2.759551 0.8444794 1.493955 1.096418 1.445328 3.46226 1.162814 2.157931 2.027387 2.049904 0.2038912 3.507768 0.4065091 1.018329 0.4175461 0.2813019 0.4968116 0.5986884 0.2840719 0.3698991 9.585307 0.4821245 1.43667 1.254366 1.057172 2.39324 0.5730053 2.320496 0.2793469 0.4766061 2.332267 0.9505194 1.26681 1.190266 4.34098 0.7442396 1.197137 0.2870897 1.518 1.647603 8.570516 0.8088824 2.293224 0.3772382 1.205812 1.505149 1.675371 8.198039 0.9438317 1.613413 1.366133 0.6723059 1.22553 1.709613 0.3325633 0.7479895 1.106354 0.6953438 3.406859 1.982801 1.114467 0.9935956 2.581891 1.817777 1.549406 1.390925 1.836606 2.487015 3.288247 0.4250633 0.3926856 1.39133 0.5692348 0.5861057 0.6810908 1.096231 0.1850256 1.445351 1.703309 0.3766333 1.677356 1.348681 0.3325289 0.2510705 0.3995772 0.8928226 0.2358359 40.66857 2.235482 0.3708915 5.273338 22.93645 1.448269 1.631622 0.6695727 1.494168 2.995253 0.8397841 1.220805 0.5062687 1.20268 0.434506 1.557926 0.8425151 0.2004688 0.9782024 1.060199 1.066543 1.703661 1.377161 2.144949 2.34583 0.7844933 0.3021724 1.589306 0.331486 2.294281 2.675348 1.972841 1.270457 1.287331 0.8482141 0.7246167 1.509833 1.88438 0.8392982 1.121845 56.12299 2.216284 1.769524 1.247529 0.6706464 1.004463 0.5441534 0.9338052 1.82898 3.249631 0.480302 0.9485026 0.9104946 1.242403 1.124559 0.3623346 1.634246 1.37811 1.68471 1.677757 1.525932 0.8080238 100 0.9732946 2.200942 0.7755624 0.3262577 0.8221056 0.8680413 1.718993 1.48873 0.926083 0.9692211 1.513601 1.12824 0.4907069 1.95332 1.348745 0.3954127 1.394632 0.9039226 1.263932 3.745468 1.122001 0.6342893 15.49217 0.2368125 0.5491927 0.527985 0.2186392 0.6128901 1.523728 0.2156534 0.8905816 0.2602841 33.66663 2.589484 0.8181043 0.207276 5.461911 1.316034 0.4577164 1.420798 1.465265 22.58371 1.42614 0.7954046 0.7816333 0.6703751 0.2549051 0.7528771 1.304755 0.9309698 2.22648 1.008158 1.829492 1.230513 1.017448 0.3535182 0.4953899 1.409471 0.4619395 2.219583 1.002198 1.017163 0.4739018 0.3397023 0.797094 1.602592 0.5874077 3.589673 1.239762 1.320261 0.3332724 1.680697 0.4243207 0.9073101 0.3864334 0.4143226 1.370211 0.5411429 0.8269833 1.48694 2.396339 1.149532 0.5816404 0.8461075 2.721065 0.3242001 0.3626612 2.729805 0.4880617 1.727838 0.6055765 1.380984 0.2408894 1.07746 1.613285 0.2590894 1.648327 0.4825329 1.554808 7.036185 0.4633603 0.9967783 3.553089 ca779a79-7fa6-42c4-ac4c-42c1ea04416a NA A252002 101 True False False 1 24.78038 36.67113 22.33855 12.60784 26.51362 11.07361 12.41682 18.82527 19.11399 100 15.0599 15.67136 27.39651 20.03339 21.76489 13.90448 31.02934 18.99189 28.19127 33.49932 29.30142 25.63713 80.11333 47.91662 14.63631 17.64428 11.92621 26.59786 18.00337 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 0.3286942 0.8578225 0.2871929 0.3213323 0.1185508 0.06349861 0.3550509 0.1626402 0.09875847 0.1079039 0.08470407 0.1136242 0.07200667 0.2407569 0.05698751 0.1294198 0.3249389 0.1297782 0.6741792 0.361625 0.2175197 1.239024 0.4052941 0.06411606 0.104548 0.1055812 0.1257515 0.08610412 0.08740781 0.1104146 0.2038655 0.3269776 0.06120177 0.08104148 0.09227847 0.4769926 0.1188603 0.1273676 0.05586076 0.1156502 0.01674777 0.04334337 0.04732647 91.29975 0.288114 93.16198 0.1885021 0.04818219 0.1189546 0.06463195 0.1947985 0.1811151 0.09374688 0.03334652 0.143628 0.06013832 0.1702531 0.1198322 0.1288381 0.1089833 0.1364312 0.1002228 0.02788599 0.1621897 0.1429017 0.3568554 0.1447347 0.08706395 0.1127619 0.3006351 0.07286524 0.1506328 0.3728998 0.04032477 0.6405239 0.2465849 0.3917879 0.07299943 0.1040325 0.0344355 0.3832848 0.1794711 99.54132 0.2754401 0.4216902 0.3927221 0.06090277 0.1393954 0.03501654 0.07066596 0.05947075 0.3396344 0.1159083 0.05262153 0.2876417 87.65181 0.1094448 0.1396759 0.02995566 0.2438011 0.1098466 0.3893822 0.06680154 0.395115 0.2605884 0.4880565 0.08288081 0.1123584 0.05665392 0.1050455 0.06839238 0.06610144 0.4080187 0.1533849 0.08130945 0.2192658 0.3003616 0.1200491 0.08296597 0.03033642 0.3384143 0.11864 0.1920127 0.4393983 0.02600297 0.2977492 0.09941952 0.03508241 0.2445851 0.2410165 0.08413259 0.1179366 0.08459491 0.1161233 0.2704696 0.08336905 0.1085155 0.2494459 0.1194096 0.06476473 0.09465363 0.8736227 0.6668243 0.08804391 0.1292301 0.07513304 0.27066 0.05428783 0.05251577 100 0.07914624 0.3042009 0.2652863 0.4181609 0.02673235 0.1747959 0.0737442 0.2648721 0.3225074 0.1240062 0.601144 0.1426377 0.2302968 90.12772 0.2837089 0.2650568 0.05167044 0.3116357 0.1696644 0.1150291 0.07266828 0.1066018 0.1847095 0.150259 0.113064 0.09304871 0.1053034 0.03061615 0.2255712 0.1853922 0.05772163 97.96358 0.2567473 0.2471795 0.1026909 0.2622688 0.2345767 0.2546236 0.2118988 0.01585614 0.7945276 0.250504 0.1535371 0.07751837 0.2053726 0.08603848 0.07552309 0.229921 0.0573457 0.264496 0.3204694 0.1926027 0.04745668 0.1331299 0.1099356 0.05261518 0.1999946 0.2342364 0.1720204 0.1120018 0.06182287 0.07453893 0.2559754 0.1524505 0.1461132 0.07010989 0.06124953 0.3706583 0.3760375 0.05141599 0.5024889 0.2194319 0.1124408 0.1567644 0.2863546 0.1091189 0.1208807 0.05366913 0.2664486 0.1742855 0.04100621 0.09782267 0.07775845 0.1077978 0.2225232 0.1090591 0.06226189 0.09043215 0.07088247 0.1364346 0.1432867 0.07432954 0.06856133 0.1270782 0.08181848 0.3754509 0.04810699 0.2697924 0.07655139 0.1366599 0.2846905 0.3125145 0.1411204 0.0278612 0.07079983 98.88866 0.2690594 0.2306938 0.2534496 0.09894848 0.1438768 0.1933562 0.2499346 0.3805431 0.1996796 0.5559072 0.3687958 0.2483424 0.09086683 0.3025249 0.3153042 0.4317786 0.510592 0.3951863 0.09934888 0.3823309 0.1936749 0.1865429 0.09696244 0.1852272 0.296542 0.2334132 0.03909174 0.2014335 0.04973179 0.3183644 64.21716 0.2389104 0.1159326 67.82974 0.1460646 0.1309083 0.06109482 0.0960706 0.09019543 0.1919075 0.2763573 0.1306313 0.2330109 0.2365042 0.0814732 0.5311557 0.2092429 0.2388482 0.2406433 0.03154349 0.0504942 0.07746147 0.4254451 87.69248 0.03287036 0.3448215 0.07986537 0.06345984 0.04464126 0.1403294 0.3804807 0.1109458 0.07464752 0.5811962 0.1164062 0.1196866 0.1367114 0.2541073 0.04829564 0.3143272 98.5458 0.05917919 0.02374825 0.1302646 0.1730507 0.1374946 0.2137699 0.1803047 0.4760108 0.2579602 0.2925453 0.2464947 0.07165373 0.0349382 0.09162145 0.1396599 0.3242007 0.0173667 0.05633994 0.05165021 0.1248617 0.03177443 75.72318 0.4646297 0.0767162 0.1492752 0.1808227 89.57381 0.03643588 0.110125 0.1936478 0.1544518 0.02086295 0.0887792 0.3110937 0.09080889 0.1915683 0.1798342 0.1050474 0.296444 0.1133267 0.02819316 0.05629623 0.3786959 0.2071902 0.2622122 0.04765771 0.05779151 0.1143273 0.4222218 0.1417576 0.09071317 0.07028139 0.111476 0.04639822 0.05542308 0.1371074 0.3835025 0.1186796 0.1767974 0.4666542 0.4458263 0.263331 0.1079077 0.4594582 3534f81e-d8cd-461a-a865-a29c19db4391 N-Carboxyglycine M001231 101 C3H5NO4 InChI=1S/C3H5NO4/c5-2(6)1-4-3(7)8/h4H,1H2,(H,5,6)(H,7,8) 8b1ef3ae-9cb8-4864-bdcc-466e25358e1b N-Carboxyglycine (3TMS) A147006 101 C12H29NO4Si3 True False False 1 3.226522 1.129691 3.570488 4.109534 1.973198 58.07053 3.752735 1.998534 3.167084 3.849267 3.088128 4.113146 3.344868 3.378814 100 4.518573 2.847224 4.264944 4.730986 3.47737 3.353703 3.834342 4.283488 2.291397 3.922441 2.49771 4.460824 3.59429 3.690432 5.348237 78.83396 1.998364 1.679941 3.370632 2.333992 3.598858 3.61568 4.977798 2.746046 6.386472 4.284564 6.075582 4.253247 2.928455 3.809248 2.93986 1.653823 1.286886 1.886447 4.544025 3.686165 1.391281 2.958057 2.285011 5.561376 2.326953 8.941745 1.619249 3.420964 88.91124 3.366974 4.928411 3.260633 3.222549 4.226589 85.04443 3.126062 8.307356 3.943054 3.055206 2.606025 2.243204 4.319283 1.184207 4.27001 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 6.646413 0.3385961 2.163218 1.006245 1.41075 2.20642 2.291404 0.7876064 2.822799 2.34045 4.293002 21.20223 6.527929 4.241715 1.207701 0.1424627 5.142841 2.033458 0.9010389 3.198115 1.596412 3.120564 42.26485 1.585742 1.052042 0.2894337 2.596575 0.3814319 2.167496 1.589293 3.016616 0.2692291 1.860016 2.227428 100 1.832331 0.1338782 0.4589918 2.582517 2.287475 2.560947 2.974283 2.694664 0.5065289 3.029371 2.142139 1.917454 1.957271 3.321802 2.65361 2.074079 3.531273 3.128436 3.232203 2.252642 3.007431 12.97932 1.848385 1.383613 2.403792 17.82638 1.652131 1.546993 3.719066 3.761488 2.993043 3.439224 0.6185589 0.622131 0.4939856 2.312049 2.81367 2.251315 1.635082 1.59897 1.553228 2.61699 3.447904 2.771349 1.589487 2.55432 1.867 2.534448 2.531071 3.568958 1.4234 1.677823 3.812889 4.970219 3.507448 2.102452 1.53948 3.414267 1.297866 1.73754 1.169341 1.43761 2.76339 3.240563 4.290929 3.303654 1.61829 0.5336354 3.345337 2.647694 3.476038 1.37303 2.492364 5.589119 2.589241 2.889021 1.601443 0.8424366 3.466697 2.413433 3.128618 2.213372 2.155356 2.313384 4.878649 1.329756 2.617252 2.743108 4.231258 2.254244 1.687994 7.648533 3.121026 1.438191 2.578914 1.710612 7.38133 2.40404 2.579887 3.596042 2.200757 1.379435 1.894123 5.123554 2.263267 2.779382 1.715566 3.493654 2.49683 0.8407028 4.285461 2.421729 2.470196 3.447698 2.846025 2.459088 1.659743 0.8072523 25.90094 2.489722 3.664369 0.9195803 0.1587481 2.396375 1.25641 2.277277 3.08179 1.321896 0.9835802 3.145365 2.494915 2.878289 1.928164 1.416496 6.204108 4.033326 4.832941 1.516447 3.121755 2.600851 2.682528 2.242841 2.718723 2.276476 1.140007 3.006423 2.738286 2.433656 2.831465 4.28543 2.817359 1.346766 2.816423 2.928625 1.513502 2.34446 1.028634 2.34727 6.215848 1.705226 2.817671 1.958072 2.131838 3.050963 2.044578 3.786513 3.290126 2.581835 1.309075 0.9735679 0.8736991 2.662075 1.103137 1.489186 25.69711 2.281127 2.065917 0.1450229 0.1614653 2.624497 2.582969 3.479668 2.185658 1.510103 2.252324 0.1323802 2.015897 2.262038 0.3232036 2.495744 2.610549 0.7380536 2.863926 3.45838 1.254229 62.09452 2.368177 1.668954 3.056416 1.694199 3.170743 1.913105 3.072823 2.501655 4.26021 2.638501 2.744539 1.390427 2.25796 1.83674 0.7634676 1.587032 2.244658 0.9224321 0.7698256 2.105254 3.282863 2.489403 1.612259 2.64605 1.391123 4.118346 1.777732 2.655583 0.1044771 2.998569 2.54865 2.789637 2.668936 2.064903 2.853954 2.249677 1.973159 1.965575 0.1640382 29.1605 0.2205973 3.029754 1.291846 0.6521533 2.312 2.147202 0.1295107 1.495908 2.522858 0.7387872 2.442129 2.275289 2.062124 3.373582 2.607392 2.591529 2.777017 2.028593 1.020514 2.554579 8.999263 2.495134 3.132593 1.913054 2.968349 1.354691 2.93156 2.647174 1.2436 1.785297 1.437225 0.7711498 3.076652 2.211671 1.879387 2.21949 0.2018687 3.889923 2.817883 0.1018973 3.173256 12.41544 3.737873 1.21875 1.962376 2.752702 0.08886517 1.71293 1.52498 2.075344 1.434204 2.462693 1.982936 1.360964 2.04494 1.875394 1.519114 2.582898 3.12309 3.084133 1.306369 4.14723 2.616141 0.8309153 4.061306 1.056394 2.050243 3.129999 3.078709 2.230491 0.9383372 2.583127 0.4118384 2.087966 1.78842 3.539585 1.499507 2.993124 2.240569 3.032697 2.811481 2.90626 11.85693 2.63084 3.41303 1.627162 2.759922 2.061178 3.069 1.897283 1.186101 3.869708 1.513937 3.130679 1.86769 1.856786 1.863991 2.075188 2.356203 1.966717 1.576362 1.930505 3.119366 2.613209 2.541915 2.378713 3.163073 2.593359 0.3592656 3.466838 0.3099597 1.394797 3.001413 1.814497 9.554252 3.321682 2.064042 1.73092 1.877245 2.35322 13.82021 2.057814 4.597431 2.703484 2.627606 2.023164 7.648371 2.491261 3.264994 2.300639 0.5752528 1.988233 3.36639 2.338428 2.018098 2.313159 1.217437 2.553054 4.723646 2.217097 3.081455 2.569993 2.633885 0.1521171 2.727543 2.620483 2.737504 5.686827 0.8788478 2.802082 1.543605 1.525377 2.793185 1.898972 3.985166 1.608317 3.714147 2.726781 1.228814 1.112587 4.587734 2.565366 1.887516 3.725718 4.787149 1.369094 1.618414 0.3687347 98.14632 2.243869 0.9818696 4.084178 1.854436 2.122458 1.188028 2.314701 0.7135941 2.435506 0.3740116 3.634768 2.01377 1.268445 2.508105 2.13171 2.532759 1.885904 7.176425 3.226651 10.4531 3.092973 2.245971 1.071702 1.698458 2.925794 1.398438 0.5181196 2.977819 2.237728 3.089103 2.155732 0.2101345 1.715506 1.978083 0.3332585 2.599407 2.632767 3.402571 2.136412 14.55271 7.149586 3.270995 1.740603 9.92629 2.640472 3.018364 3.123933 0.2765185 6.538524 3.383764 0.2254928 1.513572 2.753608 2.411913 2.36775 2.068635 2.444373 0.9155458 2.425642 2.820851 0.2032196 1.982022 2.129373 2.906253 1.152978 2.937108 1.779441 2.29424 3.025163 3.341511 2.544329 2.997309 0.7932854 3.665826 3.340025 2.227727 1.536076 1.582327 4.610406 3.260296 6.286259 0.2240631 2.07256 4.335955 0.08558281 2.388846 2.58052 1.095132 3.091557 2.215428 1.585347 6.526506 1.944697 3.183783 1.653044 2.592215 0.7731165 4.065912 2.231174 3.117625 2395861c-e5f9-4278-abed-474743154c45 NA213001 A213001 101 True False False 1 35.32787 6.012437 8.0816 9.039016 8.837615 43.86072 7.366856 10.29429 61.79111 11.52018 2.106115 56.97266 2.462091 35.05313 7.56366 4.290284 36.12626 7.913054 31.45918 5.29706 9.156677 4.277118 15.93259 23.0058 5.101172 6.771935 12.67825 5.980257 7.493231 18.83829 11.24358 6.738712 17.0044 7.37686 69.45152 5.396952 1.724457 2.383269 13.49749 10.05634 8.056586 50.53325 19.14722 3.610273 11.44918 51.79209 3.66297 10.10545 36.72566 4.017838 13.08438 12.72204 8.119587 11.26467 10.73365 7.374089 13.16251 3.346553 3.542017 32.20923 14.93789 15.09921 4.385705 13.96114 15.47108 74.50414 2.750824 15.31774 13.91009 21.45558 10.91729 5.089388 54.31054 12.92176 8.825112 4.577604 21.36673 38.58536 5.157502 61.31843 13.72429 13.798 13.76603 11.99121 2.984565 19.30769 59.15452 33.35962 3.639148 19.07325 17.50911 10.63054 9.688143 3.905161 13.83499 27.8192 14.26326 11.17149 18.5086 52.67267 68.76929 23.98061 19.2126 4.331584 11.07018 19.48392 9.183856 16.70905 28.19161 1.337341 24.34126 15.14237 12.61738 17.15105 18.95407 3.69557 17.03174 12.00336 19.42882 6.303165 16.18544 51.78113 13.97247 13.89301 13.25125 24.84917 6.164678 28.58435 47.24088 3.621197 15.09483 5.993286 15.59018 49.95824 17.97107 21.72824 81.19945 16.48504 30.35126 14.97978 22.58724 17.55353 20.25529 24.00798 10.40758 12.53729 5.485983 15.8133 59.14283 13.31637 26.50316 14.1198 15.00576 15.91203 17.03058 31.81633 1.907695 3.400558 15.27593 7.206334 4.739134 18.68158 2.737482 12.29696 20.36303 3.36397 15.36368 11.05447 2.955013 13.3448 8.314044 17.9621 16.4793 44.47426 5.818655 33.55242 26.38424 3.583185 3.412373 19.09736 32.75988 4.722395 4.554413 19.25413 6.801376 2.513223 16.61197 23.8538 11.65908 11.81991 10.4271 44.40391 4.688239 31.40556 9.692741 22.91056 12.68334 4.73817 1.233285 9.006169 51.89883 9.430658 1.361448 11.86174 9.29705 11.58667 7.016927 59.65078 2.669446 32.79729 17.97008 32.03755 6.589871 9.902688 17.33911 52.96725 20.56561 4.102158 3.355308 3.950733 11.20981 3.245731 10.63499 45.44256 8.46602 20.46934 5.973573 6.912588 6.231684 13.70835 18.22375 19.92284 10.10335 7.035764 18.78442 35.44029 2.510339 14.89677 6.186897 4.205977 26.50828 16.84999 34.59121 59.7995 13.34879 7.847382 21.56139 2.527965 61.79304 19.05063 20.15046 12.26474 34.78465 16.20689 28.73785 11.4411 19.25409 50.78479 17.95787 5.621864 15.93429 15.12027 32.22932 8.972071 10.13898 15.04299 19.29988 10.78586 2.527485 25.95874 12.94187 12.77981 16.10714 10.46702 8.965084 8.048711 39.93126 11.07632 2.971107 71.00089 13.26658 31.87802 22.00402 15.02016 11.50801 12.24554 7.619523 3.062759 16.30223 43.51765 15.36179 14.78113 2.170752 9.426099 10.87222 3.529423 6.455225 22.22489 22.90134 13.06739 73.67793 7.775628 3.022435 18.2599 17.01915 11.20093 25.66131 12.23736 20.35149 11.90383 13.00548 34.74103 12.23084 9.985506 12.1597 7.338396 2.795221 13.58186 9.416455 2.172416 58.38855 68.89437 10.80807 22.71636 19.12711 17.16927 5.334368 11.03333 71.81532 10.95961 2.63097 49.42443 5.860669 9.64857 12.08485 3.894567 3.149589 0.9488689 6.491073 11.64537 61.1483 11.74555 7.26897 16.59151 26.4628 3.248522 10.82031 8.799508 12.76648 3.350647 10.85726 18.35271 18.21755 10.96627 14.37385 12.13583 41.16437 11.27112 49.35046 9.251809 7.219112 22.20302 11.26941 2.453103 11.41761 7.286158 53.31642 3.179337 10.89757 6.909584 7.086158 18.90227 17.93972 62.42023 1.635633 27.04827 3.181063 13.31354 15.32068 31.29028 18.38752 11.13145 16.88423 24.8947 19.78393 5.457075 21.40366 15.3051 9.677015 5.789161 25.39627 15.62151 8.681506 8.00641 23.15191 3.928965 68.23997 9.76819 5.45472 5.035216 9.365543 8.086637 2.510564 3.498398 11.91 24.80334 65.77517 9.595422 63.86925 32.2996 32.77865 100 14.08486 10.08254 9.611572 12.65183 38.31794 1.308392 1.767187 10.49525 9.003586 2.006142 21.04108 19.33048 9.127598 4.271436 12.39972 12.98058 35.69149 13.19262 1.520083 13.36207 6.529427 12.61451 91.06982 13.1695 16.86229 5.936251 0.9813392 8.303138 10.43789 18.68093 66.96853 43.71021 29.18224 29.07853 4.387009 6.845837 24.41408 10.81889 0.894541 6.694246 15.62803 6.716613 12.62441 30.09362 10.83 6.969555 4.203007 16.34315 1.807835 87.67178 72.06329 19.86339 48.13225 55.59674 25.62684 10.06896 14.66759 10.7611 10.02876 7.091052 14.49931 15.344 15.9523 15.90191 10.24675 15.65563 51.01131 11.1671 58.60008 11.31 14.76422 28.09889 34.94061 26.02992 22.88536 2.64102 9.392219 7.915684 6.304703 3.108282 5.566462 2.621364 5.118427 2.000127 9.022655 6.424356 21.61056 6.424901 1.786338 9.190705 12.99136 5.765198 22.5696 47.76839 21.48988 10.30744 11.89506 81.84931 5.092795 50.85849 0.5364049 9.870656 3.520866 7.540178 3.322063 20.33275 13.58448 59.98347 70.14579 15.27771 19.26517 10.56797 7.340429 22.55147 5.147378 5.616506 6.218073 10.09803 6.923733 3.306973 61.51669 4.942889 32.48007 14.66869 17.00767 16.03482 1.526463 4.54746 13.04922 4.234028 17.20553 59.15981 46.91481 96.69381 14.95458 7.262659 2.434298 16.46753 14.15628 79.89322 8.658132 16.8381 11.15911 50.13647 13.61858 7.146837 9.641209 12.3195 1.751713 18.62927 44.87665 8.637577 12.69795 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 7ddb2356-6cfd-488c-8ee3-488cee7cbc91 Siloxane A266005 101 True False False 1 3.57217 5.620867 2.59522 3.018283 7.125185 15.7295 2.493702 2.471939 1.989374 4.056618 2.671399 3.85091 8.131603 2.398052 2.736412 5.463222 4.573133 2.155905 5.345322 2.882239 3.662709 1.887414 3.64978 4.873318 2.407535 5.838459 1.962333 2.843771 3.075729 100 5.907474 2.920741 20.54848 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 a7c45de2-5e35-4e3e-80b4-48d9af73a544 similar to Pentasiloxane, dodecamethyl A123002 101 True False False 1 0.9945343 0.1834789 2.657768 6.422678 0.4673632 4.855268 1.09927 2.96319 2.364649 5.036663 2.665633 1.868548 13.4343 2.808506 5.295588 0.4398152 0.3635135 1.650732 1.851633 7.252345 0.640537 1.530739 0.3978174 2.549408 5.017461 0.3454304 6.544886 0.8684607 1.458783 4.446988 13.98647 0.2157752 1.417907 1.786653 0.2796851 2.756137 6.35463 1.019551 11.13784 4.953499 2.360722 2.635575 0.4512178 1.077858 0.143113 8.231061 1.32861 0.965809 0.2180323 0.255852 9.239912 2.301936 4.894727 0.896522 0.5212201 0.8661349 0.5862468 7.144544 1.418419 0.167851 2.473108 2.937122 1.271088 1.59993 0.6519382 0.4959409 1.175751 10.19492 0.1428304 0.9688548 0.1760287 2.424668 0.5190938 1.866465 1.034197 0.5950192 19.9491 2.631337 0.4069237 52.04947 1.062216 6.554118 0.5928048 6.900139 0.7832707 2.933653 13.13493 2.907783 2.87378 0.3342586 3.024456 1.97522 0.7156994 3.779071 0.701009 3.014498 0.7996737 0.8645522 0.510081 0.132047 1.941575 0.7204238 1.072555 1.6387 4.143197 0.4766332 3.949476 0.7454143 0.1828235 3.35602 2.00601 11.172 1.266188 0.7811729 0.8898354 16.65882 2.444105 0.4193165 0.5925423 2.202211 1.964476 5.972483 0.6784614 0.5472751 2.000766 1.482872 4.460411 5.874834 0.7686856 11.74129 0.494351 3.254008 4.165551 4.506771 0.6839043 0.8731579 38.03868 1.744861 0.4721476 1.966523 0.4113603 4.321259 2.936476 2.274086 2.316356 0.4501752 1.119832 0.3801262 1.091881 14.37662 5.834658 2.135194 2.754669 21.76076 0.1373729 1.403234 0.6318714 0.5791205 0.6668879 0.8400161 0.9898387 0.4013739 2.571479 13.57921 20.95317 10.44898 5.796288 0.3279652 1.463436 0.7114549 3.332774 2.47431 12.9828 1.023416 2.518624 1.643891 3.524954 3.977907 3.119806 0.6125991 9.723435 2.502896 23.62068 3.545676 0.3953434 3.577799 5.678649 1.183909 1.706006 0.4767895 10.91396 1.542586 1.652615 7.996478 0.9648637 2.014824 0.9342298 1.497191 2.55344 11.50413 8.800695 1.797668 0.1620928 2.767123 2.486503 0.2104081 1.00501 10.81136 12.76918 0.6624331 2.768254 1.803062 2.006314 1.773043 1.30829 2.854169 6.120235 4.442483 0.4939907 0.324834 0.1656699 56.53403 1.734366 0.4167915 2.537121 0.370827 0.3672623 6.910307 0.1481252 0.191705 0.6530914 0.9284049 6.679261 17.54512 1.034489 2.352758 1.714738 0.9457285 1.829206 1.855238 6.073554 1.071455 4.523835 0.7434406 8.330277 64.29771 8.841243 1.536132 1.244096 0.7330557 0.7903409 7.326197 0.2733782 7.467096 4.204348 0.6665459 1.021793 6.100279 15.02029 1.007241 1.090526 1.798236 2.580172 0.2309914 0.1341571 0.4603219 11.25391 0.09276393 62.3731 1.395625 5.703356 1.383 1.859926 0.2195886 1.091242 3.156399 0.4625921 11.86259 3.229001 0.1389965 0.9256601 0.83359 6.02207 12.78423 4.535871 2.020311 0.7356938 0.2285573 0.7902787 0.4702003 0.3058731 0.9760606 8.012562 1.586865 0.2929924 7.897638 14.52571 1.193556 12.00751 1.88035 3.206366 2.686844 1.137462 1.044849 5.080666 12.73966 0.5951861 1.004601 19.18432 6.455101 2.160928 6.301726 0.4109182 3.171835 5.923009 9.211912 1.913791 1.895755 12.06121 3.021328 0.4494694 0.4993212 2.008416 1.818208 2.543964 1.407102 1.904415 1.112682 1.037142 12.29276 1.463937 0.1748131 0.504689 0.3543175 7.466167 0.1137504 0.3801737 5.397282 0.8734673 0.6830841 0.3653039 0.8902083 1.415788 3.302727 1.926443 1.215407 0.5674975 1.549175 0.98439 0.2341549 1.9392 2.384692 9.508808 10.23601 12.79094 3.832244 4.759214 10.1596 3.944039 16.74888 1.300719 2.244808 1.086264 0.1884416 1.111915 0.3326479 1.44305 0.9885681 3.22094 0.9676462 0.4241561 2.92448 21.70406 13.40134 11.2861 1.184526 4.043621 9.570273 10.42555 5.543098 4.651983 8.688157 3.914385 0.7926657 2.060083 1.93644 0.9601521 0.1921891 1.279152 3.759748 0.6799789 2.96586 3.053241 2.034759 1.235103 0.9347524 0.6048808 1.339362 11.3819 0.4002356 1.303493 2.0961 3.007235 1.650864 1.260338 2.309358 0.1797524 0.1600155 1.722208 7.600271 0.8897973 2.769572 0.7797406 1.965112 1.731081 1.526095 3.731025 0.8897728 1.076493 9.724626 0.5623376 2.529421 0.8292971 100 4.871294 0.3846501 0.5952216 5.67173 1.197842 0.1393908 0.2846395 1.01942 0.561267 2.94981 6.293408 7.380655 1.486154 2.115485 6.750377 5.334975 13.24606 2.485031 0.9229341 0.8918316 2.795366 0.8799701 0.5108082 1.718607 13.10653 0.7662455 5.425038 0.9220297 4.969788 1.428005 0.2032444 0.6178672 0.7945505 6.683188 8.436006 9.38109 1.600255 0.7334316 5.155041 2.305399 0.1476617 3.187189 0.9606313 7.177499 0.8258528 5.650902 3.211658 0.2200356 1.334607 5.677495 1.914248 3.157753 1.158875 0.4318143 6.115778 0.4745656 0.4435718 54.29743 0.20619 0.708639 0.1378914 1.623425 0.2063647 0.8275387 7.971145 17.71386 2.401412 1.995045 0.6911689 0.4638326 1.075044 8.679752 0.4162028 2.100828 4.007476 9.532822 0.2746971 14.87214 1.333426 4.353222 7.530771 2.154933 2.321495 1.092446 0.8001541 2.76041 4.219429 2.879858 0.2385228 1.681944 5.189515 0.4529645 0.5937004 1.273236 20.33569 4.069827 2.942451 1.784262 5.176376 19.04811 6.443095 0.3923882 0.4518972 0.1649011 0.8023035 0.2119895 2.642594 0.5731919 6.162682 1.041666 7.554564 2.9057 1.483167 0.7047405 0.5981342 5.781815 0.9943565 0.9753748 10.82029 3.52573 3.022644 3.878173 1.190092 5.877369 2.799162 0.8146417 9.899388 3.957177 1.840351 0.567122 1.969903 0.1733671 1.943162 1.862872 7.298988 4.603915 1.591747 0.4848959 0.3432704 2.908486 0.1353754 3.822912 0.9721162 1.756948 1.73691 1.065526 2.801545 0.4157723 2.29757 0.6869991 2.60672 0.9289798 2.114491 1.218355 4.390882 3.629428 1.311607 8.905998 1.044143 10.2027 0.8870363 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 49.27186 10.80007 1.735643 2.863621 1.215034 73.99664 0.4892907 1.513619 49.84986 1.315505 2.443486 50.1205 6.494611 31.70092 1.051148 4.352702 38.81314 1.890048 39.2989 0.5416873 25.642 1.0888 17.53408 4.765016 0.8689204 9.33687 1.952368 8.97871 1.9371 3.559912 1.8609 11.68178 3.776061 1.606964 36.79147 2.056441 1.835178 0.3522893 19.64592 0.8337896 2.139236 70.21555 3.702735 1.093348 16.96375 71.86947 3.940409 2.169984 30.29226 1.078137 1.574592 3.21455 3.256804 2.13444 28.81946 1.765734 2.996884 2.581788 2.491375 22.70497 4.539158 30.65726 1.322938 3.083074 2.356911 36.44688 1.252928 2.161113 18.02039 20.44571 17.42264 1.672906 0.1838519 75.69109 2.847264 2.981728 6.398523 2.941939 6.291279 4.617762 1.4396 74.25648 2.0049 2.890355 3.187321 2.452265 1.645752 2.933856 41.6193 37.08591 0.09505834 0.5246561 41.87829 0.03872538 15.45513 0.5456569 1.437465 0.9380227 25.75688 23.83865 3.122619 3.130386 3.695575 78.97854 37.22131 17.96633 2.573269 0.9542829 16.72928 2.580614 1.576172 2.539642 4.75341 0.3048474 3.36662 4.839134 3.112032 1.871317 3.840566 4.503073 4.106745 4.052769 1.79373 4.303 4.844648 2.263248 44.4889 1.08017 0.9694927 1.636729 0.3228453 24.78551 0.4376903 6.487298 45.06948 1.056998 5.594078 3.837261 1.194088 1.26774 52.06046 2.425236 4.003011 49.93564 2.704513 30.17356 2.780546 33.48399 3.943825 3.093557 4.672209 1.329352 2.134599 0.8066971 19.77278 49.27175 1.737124 2.978126 2.835361 1.153022 4.930867 3.702684 34.89672 3.429364 1.446979 1.841139 2.227563 8.117901 2.17525 0.5950589 0.06505667 1.44377 4.211075 4.813873 3.477774 1.263748 0.6825371 2.321774 3.12429 3.566758 3.373673 32.37112 16.55003 33.14001 5.290881 3.540183 1.157983 0.05455511 2.886009 15.87291 2.701213 1.428503 2.6903 1.430407 2.640197 2.977904 6.654097 1.61421 1.891693 2.229363 33.66571 0.4633255 22.97936 2.018975 0.07322045 23.48513 5.058578 5.234928 1.691155 1.106519 82.93111 2.219453 1.342579 3.144391 1.818287 1.156141 0.5974733 46.53397 1.131197 36.137 18.78169 4.937903 2.904322 1.209794 5.880277 34.4828 4.948335 1.085887 5.97501 7.468709 1.498807 1.65236 1.831202 75.71218 0.9524752 5.207826 9.731274 1.413277 1.270451 20.87169 2.040812 4.890543 1.262022 1.482307 2.008896 4.623445 1.433652 2.945966 4.08423 1.73044 5.604756 3.054829 30.24324 71.02755 1.219725 0.8946627 0.2308193 3.201378 3.285105 82.34954 2.852067 5.23467 2.763217 29.48972 19.62253 5.096423 4.749019 19.34906 4.565023 3.216448 1.387149 4.10218 2.572389 27.16084 1.077305 5.240998 2.796791 3.741195 1.531053 4.285268 3.283017 1.615217 2.111409 2.800818 26.47881 1.25594 0.949787 29.69302 1.575627 4.810166 34.64101 18.15338 3.999035 3.296189 21.19443 3.96727 3.071619 9.361307 0.8730429 2.297959 34.35265 2.464173 1.746935 0.09036448 0.7997918 1.411538 6.475758 1.079073 0.6033832 3.725895 5.341029 2.831044 33.71924 1.618171 1.781703 4.445663 2.156817 3.113653 5.403007 2.326553 2.659364 2.396006 1.634042 34.34834 2.126854 1.735916 1.738562 0.935171 4.613608 1.107844 1.525174 2.946985 45.98814 50.60838 1.598849 21.43927 4.372059 2.29108 7.813691 1.651271 38.57919 1.194263 1.118906 56.03524 2.335983 1.854452 1.333075 1.450748 8.604699 0.1242981 0.9481343 2.771937 72.44434 1.522253 6.507516 3.524304 2.835907 3.011838 1.661366 3.27776 2.423834 0.5162396 1.280536 20.27165 2.725689 19.14384 2.209945 1.240117 42.33065 1.555963 39.44413 0.8898615 5.135931 4.339762 3.481523 0.8916582 1.279882 15.85123 1.689848 70.97829 0.718402 1.290646 1.559346 2.077551 2.484505 4.286251 40.72496 1.573092 7.285037 0.7037953 3.663908 1.840055 24.31557 2.763237 1.730485 1.873799 4.489555 2.772947 0.4149306 5.325669 3.112555 1.069598 1.254648 4.989275 22.2829 1.617327 13.18612 24.9111 5.018791 44.11409 37.97424 1.195412 1.347488 0.6812695 0.7695295 1.568292 2.549335 0.9583612 0.0155528 3.650101 45.61042 0.9480824 100 5.157968 37.8911 42.12987 2.587193 0.870818 2.350532 17.07775 31.99909 1.893531 1.945009 2.139161 0.9213882 0.1752263 1.408138 4.319625 1.24596 1.535828 1.43411 1.712898 1.912599 0.1975313 73.4731 1.267683 1.919334 2.967748 0.6306283 1.175906 49.52755 2.402669 4.145463 2.432378 0.7331507 4.036971 0.8728323 4.036851 59.51573 4.793765 3.920212 44.34651 2.86538 2.381723 21.2151 1.907779 0.1648023 1.15065 2.816465 0.5037499 26.68869 26.2208 1.645908 9.219936 10.97168 2.932882 1.825134 45.72694 41.43601 19.02196 40.19187 5.33425 25.33323 0.9558928 18.72303 1.931216 16.52989 1.202956 1.919274 1.504505 2.6605 1.797714 25.68511 4.290321 41.74697 4.411756 35.659 1.299384 1.374439 32.23509 30.40743 4.625624 5.491233 0.9547392 22.15068 1.477818 1.698381 4.602222 0.9003219 0.5754318 9.114611 2.692969 14.92043 1.164253 4.204296 3.396594 1.635862 1.094613 11.48687 23.78775 0.9070398 5.557564 37.91404 4.98431 24.53544 3.02929 27.13535 8.981735 30.08383 0.08830339 3.79884 1.553052 4.729919 1.507095 0.3483245 3.188335 3.171965 36.16409 34.04742 20.10728 3.610528 1.114863 10.1818 5.093521 0.9117289 1.863197 2.396408 1.030161 0.0358273 1.539522 4.916469 36.36911 0.9525056 38.27982 3.779038 19.68461 3.100282 1.766606 1.451024 3.621318 2.503002 3.526407 39.32245 40.86644 34.30583 0.07912989 2.270856 0.8835914 4.608695 2.110867 4.571477 40.15672 1.790547 1.815116 2.528816 33.06231 3.037404 0.8838528 1.24398 1.91993 1.778554 1.940723 40.69411 1.974541 1.461904 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 96.64645 0.09973017 9.670779 0.1251646 16.11207 4.083583 2.838702 3.189585 61.15643 23.67605 0.7033019 0.8151912 0.5546446 6.179087 0.3480328 0.3673765 0.1527024 10.21313 26.83395 3.957968 8.176073 14.64903 0.418723 10.45687 1.166949 0.9071674 36.30235 0.6735367 20.42752 1.350113 31.44624 0.1131226 12.99154 17.87882 5.194345 7.788301 0.6299298 0.5134825 7.588801 3.803633 11.67615 4.458426 21.30802 19.68171 7.290168 36.10496 2.946367 11.61354 39.47372 15.20567 11.85801 8.134158 0.882246 17.01475 6.208966 21.99658 12.56994 0.3802264 10.79614 29.18367 18.57811 8.196241 10.92833 3.402917 11.81765 6.837347 5.731253 17.4365 11.71099 2.798008 3.896827 20.86806 0.3407563 5.254786 38.80395 16.56958 11.02759 7.002738 13.53664 10.25579 7.599602 41.21511 24.2386 0.6125886 20.06143 8.376136 7.885134 18.94353 18.44272 33.85506 0.4732595 6.20075 0.3340285 0.5531875 0.2594636 0.458925 14.15652 16.24821 4.432622 30.71082 0.6696551 6.966229 8.659795 9.395371 8.199039 0.1868389 15.73899 16.19051 5.152503 6.530079 14.0496 24.54413 15.8312 0.2842422 3.416324 1.888727 36.58039 45.8973 25.26515 14.68221 7.923855 16.83995 18.67291 8.812664 11.15939 15.50913 77.84673 0.5203067 31.37398 31.61169 0.2982616 20.61081 3.898753 12.28893 13.19072 14.12424 8.233788 19.15335 12.90796 3.266945 6.596671 18.21239 34.03988 5.383812 6.298353 13.87866 17.86585 11.81359 12.23112 15.73818 11.1873 17.62403 63.40421 7.387295 15.47971 5.528008 33.56466 17.41655 6.388226 12.14414 27.28939 15.06681 9.603194 1.045166 6.50597 20.16801 4.005362 2.354784 23.493 7.832293 0.1973859 49.55989 17.00717 0.1163298 0.2490344 17.47485 8.004637 28.07951 9.403267 10.20865 8.279402 3.093587 0.9073099 2.125381 14.18774 4.008835 7.510198 0.2400909 50.10876 1.424744 0.9121454 14.90145 1.983006 4.621208 6.294408 7.626115 28.17944 9.388665 37.42592 11.24682 15.44786 1.74423 30.37974 13.36306 0.1265488 23.98306 13.44879 0.4879248 0.4131374 9.029409 8.396986 15.24563 30.82799 5.040453 4.824523 100 0.5676703 46.05385 10.75764 22.33455 18.17559 10.64838 25.86375 5.36507 14.53668 3.565925 22.7774 0.7587196 0.06304341 0.08107732 31.13249 8.259384 37.93612 7.417105 1.200524 9.036087 0.8548961 31.97359 15.46597 1.998763 11.18698 21.79997 1.300114 9.403638 26.16435 6.598825 1.197534 4.957183 1.182436 11.1465 31.10233 11.66504 37.9752 37.49602 16.17856 7.673418 0.1893554 19.01525 2.280477 2.104627 23.86651 10.10468 7.068646 37.68235 15.91765 8.881331 1.831571 19.4652 10.86614 7.234052 5.415152 2.833149 39.61791 35.70702 4.702247 35.91178 29.59567 9.633629 0.689265 0.07154973 20.35918 27.76862 4.289674 57.37341 14.9775 17.9927 7.224231 37.24471 9.605251 0.5954499 3.162145 1.426397 16.3975 17.97072 9.658147 10.52351 2.299648 1.911567 3.142604 34.84539 7.774605 21.4401 5.337639 0.226622 3.80378 1.198176 0.331241 18.63147 9.389509 39.10981 6.300401 6.803741 1.996821 22.42588 13.19812 8.512937 41.02755 5.689444 17.81999 6.312829 8.730048 14.97326 15.59043 11.99199 20.38825 11.15025 26.08612 6.485969 0.6081641 16.811 18.59431 0.09481052 63.31304 1.995616 25.60866 24.37 13.99677 38.23089 0.1613144 21.90502 5.773551 5.984533 15.10452 48.33438 19.41895 12.25108 4.969873 5.778992 4.580992 0.2006359 13.2543 38.99781 45.64956 6.749665 0.5281113 16.57585 9.578214 4.354087 6.684394 3.927886 19.84464 5.232437 13.00951 18.96952 56.74733 8.702188 3.544931 45.62192 14.9805 5.227838 7.844576 4.031883 9.63865 0.4891988 14.85998 26.98311 12.75218 9.689209 9.179428 33.35349 9.036161 19.84303 1.788808 17.33603 31.16612 1.3223 3.047435 0.1067632 16.41865 3.458967 1.715395 4.825489 16.08669 22.20239 37.05301 20.76549 28.27125 15.44735 1.753813 21.47347 9.044963 12.86424 8.808016 14.39002 7.45113 55.25433 0.1010195 29.65401 7.389555 11.93601 11.45601 19.88938 16.85338 9.367589 6.854424 12.24476 0.2857498 9.568216 0.2285763 6.749582 71.57848 10.85097 1.685535 8.102166 33.30811 3.020833 25.56483 1.08801 8.618549 9.096815 40.66246 0.3074641 0.3665567 21.92532 1.552948 0.2181305 13.42655 32.11483 5.17594 21.05528 5.124605 17.84682 9.881742 0.394428 18.59465 6.37438 0.4025892 19.53164 0.5983077 12.38124 4.695138 3.978622 19.67224 6.595582 0.2278719 11.27555 3.756567 16.62828 54.69302 5.695892 0.7445449 18.49675 3.192282 9.611886 23.88294 28.70031 0.2400158 7.750713 20.96243 4.214233 6.970603 31.8991 5.537534 1.858933 0.8829601 10.85613 0.4434214 2.774045 4.223048 12.44312 3.027451 9.644856 28.30016 6.396928 12.94403 19.40354 1.059956 11.70846 24.6019 28.6272 26.38776 18.17931 11.04078 22.08927 1.511546 13.33695 4.479026 8.738561 16.32972 19.91147 36.56998 45.96463 17.00336 0.847078 1.9743 13.04825 29.00685 0.7374966 8.664385 0.4866782 3.799711 0.9616172 0.1362599 20.60031 15.59153 28.97061 12.86201 19.2128 1.587174 6.72052 19.0725 2.89187 5.469214 5.473995 0.1905261 7.384211 4.572582 0.0814645 9.40656 0.0825538 0.2242531 20.29215 0.621703 8.008779 4.064216 26.42568 11.92563 0.1375131 0.2520514 10.47535 10.6668 4.241671 0.415129 15.19166 8.963979 14.78894 4.747478 4.061445 0.149025 15.65737 3.741495 10.32356 20.41627 11.11768 13.22439 17.30711 4.939208 0.1394733 4.767922 17.46758 1.143581 12.54675 2.822506 3.765662 6.42463 0.1068079 25.47479 15.06046 0.3544883 14.29069 6.630217 4.941597 18.70201 21.64025 6.194384 0.5302276 23.53387 14.19145 12.33227 5.92881 0.1858512 7.183311 0.4013259 16.27719 55.33156 3481b26e-85c6-4d1a-add4-4e7981b65ba7 NA A148006 101 True False False 1 100 1.675405 3.925619 1.194112 18.54908 23.70466 6.293494 1.646803 40.08744 10.94635 1.81501 11.0887 3.171653 5.882094 2.743814 2.510934 12.1738 4.798926 14.19599 7.169949 1.231898 8.3311 43.07933 20.66825 2.851806 4.332171 10.27977 4.35824 3.461479 20.47602 24.69162 1.980493 10.13241 5.521803 17.7638 4.923917 0.9739339 3.367967 5.445734 7.971186 5.355567 32.68857 57.68628 6.099262 3.546713 38.22865 7.370985 3.289227 18.41898 7.201082 15.1073 3.088129 9.582252 10.40692 3.562486 7.316007 6.414037 2.829355 8.37983 14.20898 18.20918 2.734929 5.055314 23.15445 6.322042 10.79394 11.03196 14.37064 4.311082 7.804684 3.226971 11.78229 1.987734 35.14409 5.982389 3.699316 28.55086 5.159095 29.15385 42.8091 4.616275 38.74643 11.59511 4.456141 7.18736 4.152017 8.703623 15.2357 14.44623 20.06746 0.8470314 3.533449 35.95697 1.094824 45.27369 6.174218 4.374303 4.697791 2.807847 8.998334 7.424609 36.51605 25.80136 33.98792 17.40295 35.01196 9.537509 3.415051 3.355119 13.5459 8.65537 16.6209 22.14574 0.8544084 32.18824 6.02119 11.79501 9.401218 6.907904 12.27893 8.661054 55.50093 12.01027 43.22346 12.96407 37.69587 64.08463 1.948743 35.63536 24.72291 1.7184 13.17494 5.930246 15.96291 4.187506 9.303298 40.31247 27.91228 5.98984 16.54083 30.00073 21.96522 33.69804 24.35057 13.72577 18.461 16.46379 6.393511 7.505379 43.14787 49.13408 21.88883 10.58639 8.653912 5.044415 15.5601 18.06392 28.29733 9.204166 21.89491 7.106038 7.163693 10.73889 5.001758 8.737631 14.24904 3.873634 2.851399 30.51242 2.576988 0.3987686 7.628113 41.15676 0.468277 16.25648 16.93673 5.785363 9.031375 8.923192 80.12029 19.62375 36.28019 2.294019 6.531985 18.49913 12.74901 9.691514 1.199667 26.20353 52.01444 13.18445 3.53414 18.67729 6.644716 7.994111 7.433444 9.690233 10.23121 13.85176 2.413954 17.56957 11.10971 10.98015 7.003073 0.6753768 6.541144 8.290463 0.9976767 0.5061026 29.07119 26.30399 4.182257 15.10574 5.24101 3.754073 14.46236 5.210355 39.81025 3.389952 14.55027 5.587595 40.24996 7.813682 13.72992 27.20572 22.96178 33.67623 4.101367 1.301549 1.176227 10.86604 12.72916 19.41346 27.69679 11.76199 26.998 1.773955 3.622736 2.88422 4.068059 8.396354 39.16486 2.896342 12.95456 26.14013 38.17977 2.13 16.03338 92.79886 4.286238 13.82707 40.27434 16.43982 38.65036 12.22441 4.72048 0.8432787 9.37847 16.08738 36.92819 8.016099 14.49734 8.139696 16.24103 5.092049 29.12886 5.920646 6.508287 38.71194 12.08266 3.479798 13.49723 31.37244 14.78716 7.891498 5.604809 8.569044 33.18945 44.89316 0.77946 19.40236 9.400626 6.970879 18.44988 2.638805 18.17429 4.516006 18.23467 7.317855 1.986554 64.4101 2.922015 32.90338 11.48852 8.479473 4.02183 5.049361 2.173521 2.683322 16.63008 8.204949 7.616429 7.971244 1.525312 6.31218 13.97747 22.56326 4.436661 3.764038 16.75418 12.05493 6.964379 36.61913 9.926231 9.904396 3.815257 26.94984 58.65649 21.54981 6.535296 3.338313 57.87614 10.78545 10.21764 5.996611 42.35248 5.920871 11.44197 2.73344 21.17576 6.985621 0.631053 42.02658 48.58385 16.28673 7.384662 29.57142 33.26089 1.222073 8.030037 36.65333 7.869408 6.643874 39.27368 5.35059 11.73307 3.599977 5.105405 6.374588 1.278585 12.60394 23.10123 40.00089 2.552573 8.402893 15.07718 7.0079 9.583646 3.864743 8.678691 4.37315 7.357637 6.860372 5.72867 9.976328 5.824955 25.35333 15.7104 4.516539 2.489825 4.919788 4.815627 30.3207 1.02402 50.75004 6.813395 6.287937 5.298314 4.29172 38.06044 7.211409 24.99458 44.05664 8.812526 15.95423 60.999 20.63171 0.835529 44.88464 5.645499 52.5049 6.831318 10.45581 12.48751 6.949232 26.67206 23.85806 47.20171 7.432622 42.24009 6.148985 15.34164 9.89927 20.54586 5.239028 11.42071 2.468005 8.535445 9.894731 22.52976 1.536924 10.63345 5.044621 23.34317 13.46666 7.761483 4.566348 23.3632 1.208267 29.84951 45.89859 18.90758 34.32124 55.82002 25.22333 13.93396 13.48231 7.645065 3.840782 4.032392 17.97456 0.3744131 0.7306359 4.779603 4.35113 7.361334 7.451012 3.389213 16.07832 10.71558 27.88328 8.29079 1.041604 30.4652 5.399267 0.8861247 5.287538 8.159792 5.90237 13.56291 5.852727 6.4493 2.420697 1.013052 3.870536 5.248399 8.765725 43.41356 37.32708 9.155811 3.358271 6.329589 2.884469 7.784707 11.27607 0.8114513 2.927337 40.89245 7.256779 2.483605 13.67156 22.81477 5.380651 1.264566 57.97536 1.030105 7.740679 11.49615 7.690758 33.41774 39.62259 8.173985 5.615907 4.441997 15.16641 2.85977 7.446818 17.93085 3.463804 5.792305 8.82328 1.716826 28.6615 32.06476 5.609983 19.9809 5.120649 21.40915 15.57828 16.37318 79.36001 30.10393 1.461143 8.994958 6.372764 9.33396 1.028593 5.740231 4.392677 2.464149 2.251481 2.787674 11.33261 36.60716 40.5244 9.076303 6.657128 6.738495 1.881542 8.601436 37.18948 23.81398 36.971 2.328072 6.125296 13.19167 1.388793 22.97727 1.324425 13.05949 3.987594 4.528086 5.600064 19.43224 4.540323 16.2698 30.94995 12.57297 8.056567 7.307322 2.967583 37.02175 3.957243 6.969659 2.9064 8.685737 0.6610042 18.95138 9.198039 35.62704 7.522509 6.940234 10.3679 5.398988 6.837111 0.3529845 14.95053 7.482829 6.281454 46.29797 20.05109 5.572276 41.83512 0.449463 4.625372 5.697928 1.273048 7.226163 5.97048 7.198817 10.65115 36.53176 2.8996 24.94419 20.79556 6.259429 25.72874 6.837664 0.2298149 4.181464 43.74703 7.634189 54.66181 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 4.58391 1.551747 3.832833 1.460702 2.764508 5.314497 3.652401 0.9669661 1.89221 4.33348 3.464107 2.049201 5.096441 1.882347 1.277791 2.642597 1.610447 3.185477 1.385282 4.15273 1.632733 2.856618 1.786284 2.211358 1.701997 2.328908 3.839936 2.343393 2.000738 3.618874 5.627494 1.561058 2.341093 2.342359 1.65724 2.79673 2.955411 6.169184 1.238901 3.605256 6.079482 7.639351 2.620947 5.474524 1.688336 13.4204 1.8477 2.64946 2.004069 3.44806 4.0218 2.936664 3.599107 3.361502 2.922918 3.017366 3.924504 4.021687 3.243492 1.667967 3.786013 2.824084 2.209248 2.611534 2.629379 1.336892 3.553195 4.463257 1.750364 1.789683 1.658127 5.243825 6.389659 13.67073 3.429976 1.6961 65.7671 3.343234 1.819304 90.77603 2.125949 14.90118 3.489174 1.534623 2.348433 2.285946 3.752395 5.067358 2.489153 2.25696 3.860336 3.183789 1.973992 4.117486 3.72577 9.333467 2.458416 2.267418 1.719675 1.844499 3.474216 3.227514 1.714553 10.32598 2.857957 2.793767 3.479728 1.812427 1.629053 5.234687 2.354802 4.256291 1.301571 4.023289 4.775892 36.89886 3.039334 4.303678 2.482531 1.762024 3.002794 4.015441 3.801292 3.313263 3.927459 3.48314 3.374293 1.272267 3.605922 5.503688 3.610157 2.89419 3.46325 2.022392 1.9593 5.539192 40.11971 1.601379 3.583462 3.943132 2.109208 3.553788 3.554999 2.181629 1.994398 1.489191 2.020724 1.657648 2.687267 5.563466 83.53784 3.254167 4.468874 5.829534 1.818062 2.216138 4.434944 3.857287 3.573507 2.663254 2.701753 2.311344 0.9990798 5.039029 4.05265 4.5465 2.750075 1.076275 3.256575 2.706733 2.774534 4.005216 5.283758 0.5080526 3.845845 2.106965 3.410402 2.623298 3.002353 3.361598 2.551661 3.84011 9.288401 2.291112 2.276039 2.966007 3.737495 3.774271 3.467421 2.430754 5.160303 2.810367 2.847037 4.810271 3.83972 5.163375 2.540558 3.739179 4.50139 1.322169 3.9916 5.086903 1.538691 2.85094 2.729716 2.067588 2.40942 5.287623 1.204353 3.152696 6.356595 2.287218 4.756032 3.212355 3.101695 4.192838 6.417694 1.589978 1.682027 1.401128 1.733816 98.02522 2.477543 2.295501 2.02825 1.782738 2.455495 4.987794 1.702341 1.469554 4.708377 3.336276 5.44541 7.574983 3.11009 3.406775 0.7651837 3.317897 3.632467 0.8605229 3.41487 3.987905 1.03146 6.14865 3.964044 89.85703 10.11259 2.020657 4.783686 2.51794 1.595912 4.277258 2.111674 13.14735 2.856709 2.742774 1.698543 4.128943 5.667685 14.90404 2.773522 2.037808 3.421111 2.057654 1.729316 2.964343 4.990407 1.422893 89.91486 1.916056 2.886379 3.864991 3.585312 2.022055 3.351074 2.060145 4.222407 3.850613 4.795172 1.634232 5.215242 2.861137 3.802124 5.132146 2.890081 3.022771 3.404569 1.755803 2.655772 1.509723 2.009347 0.5172735 4.463289 1.969353 2.073285 4.791067 4.876092 0.9067776 2.0191 4.010481 1.575086 3.778267 3.395951 3.535777 3.518178 10.73155 1.893004 3.65244 5.444013 2.696728 2.243958 3.574605 1.273097 4.612725 4.167087 2.305388 4.022377 2.844732 4.494404 2.523721 0.9717952 3.895743 1.69482 0.9903644 3.078201 4.534633 2.260241 3.390822 2.249636 4.327963 3.084855 1.550807 1.865162 3.015918 4.174634 1.896096 2.036774 4.705106 0.3898634 2.380291 1.822615 2.771087 3.132963 1.389588 3.280014 1.8565 1.817471 2.692782 1.706794 3.57339 4.115688 3.663777 14.56817 1.201688 3.124139 2.48899 1.234537 4.932473 1.083092 5.305948 2.32749 4.760285 3.673779 1.797317 3.493814 1.241125 4.560657 1.556613 2.25666 1.469475 1.307389 1.975429 68.62895 1.294065 4.486011 3.932783 4.570302 4.079779 4.418959 13.83674 3.307422 4.636114 3.967887 4.544606 2.682514 2.119832 1.696081 1.741454 1.674738 8.237894 4.124541 1.626 2.756575 2.355606 3.179435 3.767663 2.789534 3.075608 3.976484 3.025814 3.749951 4.325619 3.63367 3.680159 1.109882 5.292927 1.590086 1.85129 2.96829 2.581206 1.813526 5.193347 2.712262 2.993262 3.096925 3.551868 3.829698 2.635266 3.482377 56.6426 2.519777 3.173072 9.733503 53.7247 2.940306 2.048871 3.146753 3.497429 3.332549 1.601564 2.137217 1.029833 1.692599 3.158139 4.090353 4.143407 3.872554 3.34345 1.449527 3.630003 4.979951 3.351726 3.095691 4.137435 6.896533 2.115145 2.599118 3.13601 4.66525 3.414729 2.743939 3.436652 3.225087 3.272934 1.651459 1.929657 2.185412 2.560393 2.240591 52.47105 1.832172 2.159629 4.063893 1.775336 1.709875 5.694675 3.893363 4.698104 4.227045 7.638757 2.367103 2.039335 3.522341 2.8805 2.963701 4.697201 1.83519 1.513932 2.46174 2.303786 2.34477 100 1.965826 3.78715 1.68459 4.602151 1.626957 4.784693 4.097116 1.401436 3.293572 1.988369 1.835965 2.266128 1.491121 4.774319 1.524286 3.231986 3.842861 1.217368 2.377078 6.245217 1.794883 0.9601665 27.71423 3.529806 5.767113 0.8853824 3.531785 1.547383 2.748983 1.950652 2.306148 3.167493 45.58497 3.168427 4.090351 3.11351 15.4753 2.7338 5.108077 2.579312 2.838006 34.82168 2.808619 3.993942 1.363739 1.497954 1.293443 1.573563 4.600908 5.157285 2.852414 1.533973 5.956352 3.427536 2.722223 1.134908 1.305363 3.424724 2.919546 3.675759 1.097276 2.326181 2.752905 2.953902 2.844222 3.796482 2.453138 4.729939 3.774261 2.420426 4.539649 1.76289 4.15563 1.686944 3.967863 0.8085276 3.640639 2.94781 2.288855 2.690727 2.228183 1.861973 1.98474 2.602913 2.755274 5.138814 0.7595521 3.127985 3.26969 2.380915 4.151381 3.24605 1.611905 0.9944574 4.376252 3.542779 4.128316 3.935853 0.5151803 1.028874 1.971747 3.684108 4.716366 a11865af-7aee-49e2-ac87-1c29398404b3 Fructose-6-phosphate Sugar (Phosphate) M000510 101 D- C6H13O9P InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 643-13-0 ChEBI:15946 C00085 Fructose-6-P 38abf99f-2098-4214-83e5-4fc5270c1c6f Fructose-6-phosphate (1MEOX) (6TMS) MP A232002 101 C25H64NO9PSi6 True False False 1 10.05558 0.9975311 0.6994104 4.859271 0.3297872 12.96349 0.5402938 1.546681 0.8669048 0.4772636 12.80738 0.6278657 6.735299 26.24589 2.940783 0.479055 0.8526592 1.72901 1.231302 2.14816 8.310985 2.926978 0.4958942 3.985537 13.0264 3.535145 9.459521 0.7040137 12.66835 1.662328 0.5874012 0.8157801 0.8986136 1.961005 0.5923531 10.58415 0.5929757 0.8985957 7.736157 0.4089204 2.682202 5.10154 4.289494 3.153739 6.153594 0.7825724 17.13308 7.233675 52.63891 7.745354 1.511914 5.300529 35.06153 28.13707 0.7112401 10.79262 8.672479 7.309393 5.454905 8.362552 4.058651 27.60671 2.832046 0.8308758 1.933468 15.48268 4.385074 0.5314985 0.7899626 4.757491 1.746053 9.407387 9.383847 8.93373 0.6893528 2.540869 1.53233 7.401714 0.9061341 15.49606 6.739172 1.16828 26.8327 24.74574 1.375233 1.380031 1.277629 2.358568 5.151679 12.51042 0.9019452 0.6536142 0.7566887 23.34643 0.9522914 5.487032 1.247486 3.33882 8.908933 1.116024 1.704097 0.5575848 18.61909 4.000847 2.960459 2.529624 0.3643578 5.82279 1.106329 1.924789 3.217225 5.367324 0.4705847 0.8321936 25.92683 0.8519973 10.86983 0.3657227 5.991538 1.453556 27.62016 2.038352 1.371128 1.443702 0.4727785 11.80823 8.093475 6.167951 3.279565 1.138682 1.098871 1.224287 9.624015 4.439678 6.297118 29.22862 1.368744 1.675312 2.547357 15.44398 24.75724 0.3155898 0.3555196 4.671707 1.797712 1.023157 5.460733 0.3368236 1.446904 15.58244 1.773779 31.08163 6.327793 28.35043 9.595183 1.077798 12.48669 10.24065 0.4273857 0.596162 1.577361 6.811505 0.6048352 4.089209 1.505302 12.79763 5.533937 13.02143 8.674747 23.78569 9.795868 1.717071 1.328889 10.61881 0.7050444 1.980758 1.271981 1.568091 0.2665034 5.202 0.9616444 0.5232573 0.8871659 1.036881 13.7 0.5526873 17.43123 1.49138 1.565655 14.3107 2.302961 1.684448 0.6242066 2.441259 0.5726836 0.812845 1.511501 23.83997 1.51968 3.485363 15.33314 0.7818525 0.7861719 1.24276 4.060957 2.020494 0.8706856 0.2984626 13.41773 6.561707 7.322943 0.6058221 4.0833 1.301846 0.24004 1.060329 17.9978 13.3008 8.095422 11.04734 5.544995 0.3491763 0.861588 6.760254 14.53393 1.486804 0.7862808 16.30292 0.3759414 0.3104398 1.075327 1.008511 0.6054149 0.5208927 6.249491 0.5924659 1.120603 1.541504 1.359903 0.9958413 0.9674195 1.420677 2.149188 1.207814 9.521435 3.164915 2.914585 19.07688 2.594234 17.1814 10.79626 3.818756 0.6126801 1.798616 2.445724 10.09134 5.950836 20.8787 0.9331741 3.653984 1.68059 1.568058 10.92507 1.995746 0.5686568 4.01341 0.866509 2.188735 20.00329 14.41006 0.5018063 7.494775 16.35778 2.721744 11.06464 1.348161 0.4554044 1.07831 4.005309 14.14957 0.9447385 2.309373 1.321578 0.8695188 2.420495 9.309267 0.6776193 0.9017211 1.048571 13.00959 24.40651 4.65386 1.300186 0.8254234 8.679418 10.49478 10.05613 6.392331 0.3041311 2.351615 3.312404 3.148132 9.921144 100 9.328907 4.558875 3.13299 1.914217 0.5559555 2.256406 0.5656224 1.673717 0.5590006 16.29589 14.72185 0.7226151 19.97682 2.813647 7.079844 11.60594 4.21059 7.424517 0.4425066 0.8935058 0.3566242 1.462272 36.89545 21.83476 1.683014 4.364668 2.699911 19.57881 0.6186043 3.58778 8.013113 1.26968 1.627153 2.288649 0.7549545 1.036846 2.39483 0.9303955 12.12363 16.89669 0.6106589 0.5951114 1.016182 4.424601 0.5791751 6.735705 1.855439 1.588772 5.380156 1.264882 0.6256723 17.7974 11.7967 1.03923 10.00716 0.5617477 1.070766 0.6969786 2.896361 3.63865 21.27959 4.706077 5.283594 11.51399 11.71401 0.8659586 12.73452 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 4ca0f2ad-18d5-4044-8350-504ffe609b2c Glycine (3TMS) A133001 101 C11H29NO2Si3 5630-82-0 True False False 1 30.53021 0.5727751 2.471028 7.767136 9.54503 2.991345 3.349056 8.69182 29.45462 9.95406 0.8254683 1.831606 0.5004237 2.714056 3.131511 0.5668105 2.706321 7.131133 9.024861 3.473927 1.521981 7.608588 1.858275 32.84026 7.82635 1.053451 16.10465 1.006041 6.25022 49.58246 17.20984 0.6793891 12.84456 6.648952 2.005046 2.211391 0.3446788 0.2764826 3.993105 3.460506 7.27767 4.960344 20.14338 6.422143 1.815789 9.234185 1.417961 10.11003 9.684558 5.300777 10.51873 12.95586 2.459607 16.83186 1.333578 8.872318 33.3868 0.6494089 3.234842 7.011938 58.72598 1.485614 6.284192 29.95471 8.944289 2.527336 5.672765 12.33201 2.642207 2.094479 1.327526 2.270491 0.2401963 8.059074 19.02765 7.103258 43.99603 4.345563 6.228093 80.60361 9.848776 10.25149 9.197161 12.23282 10.54305 17.78766 3.323509 44.25847 6.309381 6.228873 0.3220849 1.596111 2.166517 0.2723287 3.034748 2.900433 7.516855 3.454177 1.080381 6.387973 8.078582 35.52607 9.346699 4.235253 2.570996 2.836016 12.27113 6.55284 1.923687 42.88244 6.103371 15.66605 9.019672 0.3787706 29.32574 2.79746 19.42319 10.05378 31.36922 39.65529 1.851693 63.20117 9.187272 5.571678 1.806139 23.67711 15.90769 7.086174 34.23783 12.64722 0.1449249 3.792354 3.035763 4.511393 2.894545 6.115027 28.45917 13.15917 10.11686 1.769023 6.01247 5.854344 100 3.72408 8.171741 4.787753 6.58311 3.405628 58.568 51.97329 48.57548 13.11001 16.31973 3.402283 2.838985 2.410557 15.33838 49.48219 16.4934 16.33837 43.62664 14.15005 4.661784 0.9236703 2.23297 9.621796 4.841356 0.9990932 8.038445 4.402758 0.2801165 20.45933 74.6698 0.5201725 20.65229 8.733627 7.781818 9.342922 27.58791 35.55951 48.20098 1.785963 1.38279 1.586388 34.73354 3.342855 4.454018 0.1205419 8.059113 6.137656 1.327723 8.333071 33.32419 5.904148 4.1596 39.79457 53.76126 7.942541 11.24477 17.5061 4.723956 3.494484 7.533354 5.225084 0.1985341 4.482523 27.02492 0.8944468 0.5527374 13.32665 2.211444 8.384267 4.959532 23.94523 11.10987 18.56208 3.330672 23.36804 4.009118 5.436 3.617549 92.44052 7.831392 30.32257 6.304554 2.99262 16.03634 2.132333 0.2355984 0.8346437 14.86437 2.861794 13.44662 2.474488 6.28269 74.55248 0.7449846 8.907601 4.553935 1.694329 14.89742 8.92282 7.485472 5.244422 17.1868 83.09489 0.2942667 24.32445 2.333116 7.6521 19.45109 7.72028 8.546158 9.42555 6.965228 6.930788 0.1756531 42.46655 2.502468 6.7859 48.18289 82.41699 38.51354 8.906586 2.893031 3.972961 3.966188 5.691617 85.27934 22.16735 6.817768 56.36911 11.24439 7.450281 5.023158 12.2862 15.92419 26.48305 13.02151 0.2590692 29.06935 10.48371 9.609884 34.96459 1.217357 14.96955 4.764397 10.74007 3.210437 0.6744488 2.188121 1.321735 5.78279 53.32677 2.14008 17.63203 2.032881 0.8669484 3.372964 12.31699 2.677586 27.47729 5.32794 0.1242388 3.198655 7.100936 1.095849 7.521605 5.364468 79.2523 25.93448 37.13239 1.173543 6.344455 4.001708 26.74351 9.212545 38.70792 24.39039 20.63284 11.42693 6.741851 6.543805 8.559319 12.19174 21.8617 14.92879 4.380064 0.654301 11.94083 7.765602 0.1809653 19.17948 1.847113 10.56992 5.121543 11.36174 10.6896 0.9812297 10.97763 2.847522 4.012675 2.866371 42.13373 6.840898 9.645697 5.551682 4.127214 0.8730804 0.1165905 3.416186 22.40593 9.513103 4.209102 1.580609 14.59068 46.90195 3.143754 4.261492 11.45911 6.757499 2.035766 5.274001 3.557726 30.50943 2.358455 45.38221 25.44645 2.539964 6.019091 1.211338 4.629643 51.44028 0.8609641 36.38499 6.216283 4.892455 1.691194 5.963315 10.04459 1.82099 5.77639 12.87922 6.169006 21.80488 26.73069 3.030428 0.1204169 10.07711 2.293729 36.63546 9.799393 2.53611 24.97873 10.8694 23.34114 72.75469 9.714909 2.822778 8.898649 11.99336 5.199791 4.60274 34.34554 2.578469 10.5124 0.7800277 5.839204 2.777348 4.512174 3.007227 9.072255 8.968137 11.93725 9.242477 2.073062 0.568709 16.68749 0.181841 44.43318 15.37089 10.1692 2.505285 27.8416 5.874232 2.782744 7.717843 3.216714 22.93178 2.433136 10.0517 0.2192271 0.3244948 10.87502 4.069942 0.9536839 1.8432 60.63661 15.84416 10.51792 3.536361 15.87543 5.884192 0.2249043 3.34058 5.517413 0.313459 21.11497 2.540144 7.169869 2.138633 18.68621 13.39047 7.280097 0.1032287 2.312713 3.72243 64.23066 18.62552 31.77545 63.20438 2.231098 2.610274 2.083153 4.768435 10.18587 0.2787451 12.21814 40.07337 2.996401 0.8456508 6.671597 9.851994 1.249932 0.7002274 46.5687 0.2965079 1.262037 2.568238 6.899705 1.616187 92.10531 5.730578 4.88468 2.416156 8.196674 1.354268 10.83754 8.855972 23.24027 26.46135 9.231332 1.745478 8.969985 1.939759 19.85233 3.865056 7.096893 8.742064 7.31709 7.661241 65.81664 18.43586 4.15682 2.43875 6.412261 4.692641 0.4018319 3.224244 0.9543594 1.73495 0.866078 2.084635 6.459046 12.70006 7.18362 9.684947 3.775747 1.867281 2.171383 5.094689 59.5503 3.558231 18.31441 1.864691 32.80988 2.625098 0.4586255 3.766069 0.1308583 0.5005209 11.53627 0.6354524 6.864723 3.132386 25.14408 24.95472 3.401435 3.373535 2.656486 44.06577 4.863423 1.810231 5.22061 5.980625 8.817157 5.429355 5.893479 0.2176798 11.24501 1.732171 3.459548 4.062234 2.064387 35.7402 3.178366 29.03179 0.3515585 5.373416 17.01266 1.297577 28.59967 2.634422 2.802838 2.483401 0.2280199 8.643813 3.582304 0.3178255 25.12572 17.42272 2.650724 8.138218 6.161151 16.89387 1.665347 16.88433 3.475872 7.947801 16.30095 0.3098148 31.89917 1.739493 10.10266 21.08772 962672d2-8750-46fd-9a76-e598aa2319da Glucose-6-phosphate Sugar (Phosphate) M000513 101 D- C6H13O9P InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 56-73-5 ChEBI:4170 C00092 glucose-6-p 1c7cf56b-eba8-4080-a6ef-5138c443b2bf Glucose-6-phosphate (1MEOX) (6TMS) BP A235002 101 C25H64NO9PSi6 False False False 1 12.77495 1.475201 3.628202 15.96729 9.98344 7.905468 26.23246 3.637642 0.8074058 0.9055827 1.834616 1.873177 6.549694 3.265411 6.952051 3.474172 14.05775 13.15446 1.288079 10.10132 4.716841 2.604722 5.441673 4.275778 2.722753 5.832973 5.394696 71.20237 14.26778 1.157901 6.87611 38.09365 29.15051 10.92472 4.64683 5.314646 4.095343 5.140309 3.862699 26.11177 3.264458 1.176148 8.916093 3.476393 4.523155 6.226852 5.664264 11.96926 1.609229 6.313049 1.379644 4.130547 30.78976 25.37401 1.548939 1.450005 6.308954 7.709898 7.386019 1.052347 1.520523 4.461018 10.88998 3.270199 2.855559 4.336185 25.00181 9.740273 4.442888 25.98909 14.02547 8.394655 4.287109 11.28829 5.2388 7.295068 77.5125 2.280062 15.79183 16.79706 2.244113 3.441126 1.531877 12.8538 5.185651 24.73207 5.883596 1.222712 12.88125 12.90852 1.369704 8.167393 1.513539 1.450249 12.63952 5.711132 8.291017 9.308782 64.37248 8.625887 10.6855 1.826333 3.283887 14.20645 14.19917 1.597667 11.40884 2.201004 1.420893 5.236063 26.31189 2.380946 12.47452 4.29787 9.06292 4.550122 8.540291 3.520208 22.51652 10.83161 9.91336 5.03143 3.389861 5.045174 20.27015 17.58172 6.717257 1.65543 0.9859689 2.454464 0.7523739 1.307517 10.84513 2.450792 1.57776 16.92516 2.637515 10.41307 7.522166 2.136109 6.612911 3.504479 3.368688 13.59188 2.053862 1.485683 1.649979 11.02429 1.470702 0.8677042 2.980568 21.32097 16.0679 5.223621 2.784196 8.559984 4.472374 12.81825 1.210012 2.464307 7.299301 46.16697 14.71813 35.32218 2.689378 1.156867 8.611235 8.884932 9.24369 5.090251 2.031111 2.264212 3.412374 7.537689 100 9.535638 5.479523 3.258092 4.073474 1.423846 12.9248 14.47554 20.3078 1.681927 10.08474 13.3841 3.496464 5.048433 1.198641 40.55655 17.36372 3.19972 2.209004 1.467114 7.094444 1.180529 1.683538 10.68494 15.48674 0.9445432 2.076643 4.671063 5.603671 1.329199 5.210496 16.01233 8.432221 8.290051 2.990759 4.624504 19.32592 3.3414 2.631138 9.474036 13.00125 10.18916 a4738f6f-f1a1-4b30-bf38-866d5ac66c93 Putrescine Amine (Poly) M000186 101 no C4H12N2 InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 110-60-1 ChEBI:17148 C00134 putrescine a0782212-49cd-4567-b538-534176bb77d5 Putrescine (4TMS) A175002 101 C16H44N2Si4 39772-63-9 True False False 1 8.776505 0.2705153 0.3599269 0.4512462 1.41137 1.523836 0.8309838 0.4100979 4.495098 1.277826 0.3888055 0.7515701 0.04063106 0.3976829 0.433089 0.2055154 0.7014048 0.3468079 1.679348 0.2436144 0.1652373 0.6069118 1.265907 2.28222 0.2353269 0.3604538 2.633632 0.2441811 1.33845 1.384579 1.37407 0.285324 0.9888398 1.064986 0.7472166 0.5423317 0.06469207 0.3605996 0.5757203 0.26783 1.648691 1.128858 0.6182033 0.6266733 3.873775 0.4039933 0.4643344 2.588389 0.5402813 1.103328 0.6255744 0.3299257 0.9272454 0.3398868 1.191206 0.6447136 0.06402516 0.2080976 1.813363 1.182254 0.2822667 0.4744445 3.368533 0.8182124 0.5903293 0.5045291 0.9545599 0.7180271 0.7181189 0.5943748 1.093125 2.238717 2.352623 1.851534 83.69482 0.5169158 1.02056 88.97062 0.5592952 3.790943 1.234647 0.1865516 1.269057 0.7411306 0.4289531 1.361888 0.4296221 2.014599 0.4679258 0.5714612 0.5436552 0.6814522 1.209409 0.8917053 0.3308784 1.833396 0.6716399 2.720717 0.7945569 2.887999 0.7560473 1.24683 1.243593 1.498356 0.5970626 1.052685 1.359409 1.375362 0.5273023 2.077921 0.1425565 1.278212 1.827346 1.778614 2.79213 0.4539017 2.683308 1.414553 0.7507821 0.3990611 2.284789 4.487646 0.3183921 1.497579 1.559197 0.2964656 0.6161295 0.7526397 0.7625287 0.6487308 80.53626 1.04661 0.477942 1.451476 0.9158701 0.8406923 2.060654 0.421628 0.7467662 1.803435 0.8626482 0.1870922 1.122616 1.457938 82.45046 1.5484 2.116983 0.7589314 0.9108481 0.5255408 1.778648 3.529984 0.3324247 1.917728 1.29228 0.9669563 1.678381 0.1579359 0.6599801 0.665324 0.4147665 0.3858415 1.651796 0.4858966 2.285224 1.325022 0.1490414 1.976285 1.710565 0.3613203 1.024924 0.3186992 3.810297 1.820344 1.34082 0.1541485 0.2533527 3.74855 0.4893073 0.3082039 2.533677 1.590448 0.125503 0.8684407 1.851011 1.406646 0.4170826 0.7135556 2.071733 0.7207742 1.19963 0.6388888 0.232701 0.2476448 2.238874 0.8115907 1.394791 0.6711099 0.0108881 0.04740822 2.056668 2.142017 0.5403065 1.011321 0.2600538 0.333399 3.338041 0.3223883 5.343008 0.7574009 1.843576 1.076803 100 1.006815 0.9945872 0.9117262 0.4846345 1.019127 0.6538229 0.1375233 0.186386 1.491492 0.2016447 1.859263 1.855253 0.7695962 2.841247 0.2374384 1.169365 0.3452835 0.4512374 1.430142 0.9572164 0.4202418 1.127418 1.974121 89.37607 1.064913 2.203564 0.3493178 1.961733 1.030165 2.415726 3.859558 1.418759 0.5303508 1.503139 0.1109293 2.285641 2.336903 1.940447 0.7415465 2.417862 0.9523893 0.915527 0.2783574 0.8666415 95.46546 1.531374 0.5066468 0.6451654 1.359876 2.168216 0.5937624 2.37063 1.972389 2.41453 1.502756 0.1157961 2.655284 1.750912 0.5901502 2.973043 0.4686583 1.053954 0.7649233 2.571076 1.560266 0.2151188 0.5554991 0.5355998 1.00438 2.123061 0.8479503 0.319756 0.5183081 0.2718998 0.3337962 1.560231 0.2602984 0.9158653 1.109973 1.102223 0.5619602 0.9384513 0.7755098 0.5514217 3.168517 2.442975 0.6103162 0.7962074 0.7475737 1.31557 0.719668 1.287797 3.688007 1.675285 0.5311567 0.4632341 0.7788057 0.6475881 1.949285 1.376254 1.845905 1.920305 1.155431 0.16985 1.265195 0.8529791 0.07701981 5.326316 0.7824357 0.7721784 1.44345 0.935949 1.296318 0.1528875 1.303982 0.6716075 0.8392754 0.5374097 5.026767 1.7352 1.395886 0.9510314 0.4547218 0.6097682 0.6532489 2.040107 4.085841 0.8123215 0.1021941 0.7522758 0.7270198 0.4951064 1.10164 0.3629645 2.427293 0.226866 1.941463 1.075685 2.985863 0.8605717 1.918839 2.246603 0.3319268 1.059685 0.2612934 0.6026284 79.96304 0.07570869 2.015159 1.871115 0.564024 0.2662335 0.7507003 3.430814 0.6256576 0.873845 1.583504 0.7787691 2.388352 2.701108 0.7600766 0.04660324 0.7710736 0.265945 2.510715 1.003634 0.3071954 1.961754 1.954092 2.213654 3.888068 0.9699352 0.3379599 1.31108 0.7352646 1.108066 1.023304 1.933004 0.7230362 2.044919 0.3547737 1.868331 0.08916707 0.3879752 0.3485506 1.073593 0.4807929 1.402698 0.6529673 0.1881241 0.04381945 1.630671 66.37565 4.209979 0.8165804 2.124163 60.98425 1.918002 0.9026297 1.151569 0.5807965 0.3783502 0.6728045 2.578101 0.06248204 0.1083193 1.708137 0.8000494 0.483225 1.537465 0.3804241 1.75298 0.2662413 2.678964 1.042767 1.609347 0.8494003 0.07408213 0.7677919 0.3193764 1.023332 0.562183 1.394468 0.854374 0.7846373 0.02211746 0.2093384 0.6819816 1.110548 5.789265 75.96596 0.5464251 0.529345 0.4915276 0.7532935 1.506579 1.638036 0.09640789 3.028388 0.545635 0.2166152 2.013401 2.029518 0.3622255 0.1316176 2.822047 0.06862789 0.3667045 0.3799201 0.3105786 1.093467 96.99567 1.735149 0.6792212 0.7516565 1.297217 0.4954967 0.3010533 0.7143426 0.8330481 1.005296 1.264728 0.3063789 0.8705209 0.6133968 0.387337 0.5885907 1.004356 1.072569 1.288226 2.240512 3.228224 1.161666 0.2775873 0.3073892 0.5336428 1.048548 0.1333535 0.1966205 0.1341479 0.1537369 0.113016 0.3932092 0.5509428 41.96228 1.849284 0.4574389 0.3552874 0.2781671 0.2320469 0.5388521 1.852337 0.745992 48.57214 0.1572085 0.4508128 0.6881232 0.2220397 0.5579104 0.004698091 1.69623 0.1729795 0.8326114 0.217245 1.561296 0.6524981 0.5151471 1.148362 0.9058998 1.323043 0.7464771 0.128534 1.122391 1.651385 0.7125117 0.4634263 0.69684 1.814364 0.4849281 0.8119832 1.044696 0.370539 1.214072 1.033698 0.6462566 0.04526636 0.3238285 0.8746058 0.3125675 1.627206 0.9782027 0.5032371 0.4620143 0.9586838 0.9087042 0.1296495 1.53728 1.01177 0.3316335 1.84939 1.077705 0.469977 0.742839 2.330866 0.437754 2.114075 0.7031294 0.03053144 0.5149913 0.6216914 0.7947111 2.807912 1b39571b-0ae8-4a9a-ae80-4b898d11a981 Valine Acid (Amino) M000030 101 L- C5H11NO2 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 72-18-4 ChEBI:16414 C00183 valine c3f371a7-0c27-4fe9-90d7-53f8e8bf963f Valine (2TMS) A122001 101 C11H27NO2Si2 15984-93-7 True False False 1 26.83969 2.18233 6.814609 1.567677 5.917762 1.691219 4.39741 2.731957 39.92348 3.722097 17.17919 7.404449 15.18284 6.325871 3.048702 1.750148 1.947811 7.470574 29.43646 4.396154 22.17794 2.745379 5.385983 3.136666 5.596177 3.301329 4.942029 3.105553 8.073241 7.641559 4.357686 2.604175 8.010275 6.567314 6.209488 6.037393 1.158872 3.171652 6.496497 5.009467 7.832383 11.68143 5.389026 10.88371 5.517725 33.80116 7.775848 7.571373 19.82807 6.68634 9.448224 12.44522 4.838517 9.492515 28.42395 6.849398 9.748755 5.19655 8.226516 8.766725 9.524374 13.30515 3.622827 4.612436 3.565974 14.07351 5.194557 9.868947 6.563564 6.853387 5.41527 7.637093 2.978791 11.80307 6.055064 3.326075 67.33283 3.654598 6.321026 79.74607 1.321298 23.77957 5.499975 3.48277 6.311243 9.894574 7.274741 9.708352 11.36244 15.64648 2.975993 4.82566 3.680504 1.374084 6.400951 3.254305 5.55351 9.17472 25.01816 14.08905 3.320923 7.428418 6.442585 21.48196 15.66556 4.747363 9.020517 6.624979 5.779001 11.85829 3.369686 6.753071 9.057697 1.97172 4.231604 8.991058 8.667953 7.516735 7.781646 5.270571 8.691087 8.638929 4.923763 7.469238 9.278557 12.0646 25.03497 3.21366 5.492318 3.278332 2.277111 14.48088 4.32601 7.877559 47.57346 15.19803 71.38075 8.359135 5.427042 7.327314 8.890103 5.166449 5.049401 11.89665 3.829843 11.53178 6.963725 27.2114 8.598877 6.940313 65.59016 4.666736 11.22918 7.598747 8.098105 15.00612 7.326851 10.69167 10.78204 9.032716 5.185736 5.866013 15.93519 26.4374 6.800992 9.645732 7.482864 3.247432 10.6963 4.15112 1.198967 9.568201 11.12312 1.245191 3.942554 5.891259 4.541722 4.983088 4.882782 8.883367 4.580426 3.430334 39.48641 9.644624 6.422763 8.712806 5.834378 3.554915 10.61833 9.536604 5.84465 1.579682 5.356975 5.225478 7.877935 4.834069 12.02184 8.214275 8.987784 3.858307 20.37867 1.615921 15.56781 7.487466 2.543756 12.62675 3.402253 7.935725 0.8788039 10.51134 18.08987 5.347967 12.25276 10.03727 5.562541 11.26661 4.193968 21.96162 3.986584 14.33534 9.670896 85.78493 10.51401 5.061889 7.504176 4.834779 9.553341 1.844405 1.2956 1.05774 8.036774 7.709644 7.484805 6.875202 3.812568 5.862947 2.890813 7.750093 9.486763 5.702279 8.162802 12.4108 3.009049 6.474896 9.471792 88.335 1.384978 7.540346 10.68586 6.176702 9.411593 9.16885 17.52066 29.61014 3.022805 6.25649 1.65581 8.055347 6.94075 13.90377 11.11465 6.586193 7.331061 17.93857 8.84802 4.755694 6.153884 10.18433 88.28939 6.594339 3.379998 10.75555 10.31429 17.15833 7.588217 4.75035 10.6405 6.363952 7.913279 0.9062158 10.39516 5.376824 9.203361 12.57625 37.464 9.048524 3.266974 19.59961 3.63783 2.030679 5.228005 8.279119 7.248468 9.437414 6.46518 6.47871 5.630129 3.893935 6.624112 5.560362 8.24845 9.757413 6.918023 1.080692 5.119155 4.502828 3.208989 10.1923 7.573288 8.84713 7.112523 8.382288 3.384004 8.928614 10.47295 10.47269 10.77589 14.12918 7.950964 9.562428 5.451505 5.288618 6.482618 32.48436 9.679689 11.60831 9.260019 5.363066 1.447238 8.482386 9.635475 0.8601632 39.24837 4.295781 9.786712 8.268455 7.986485 7.479291 2.786081 8.17662 4.08602 6.216102 8.521021 36.46236 11.86152 2.329555 1.68333 2.952887 7.85267 1.380134 7.519218 8.932063 28.1797 3.010487 7.670241 4.476857 4.791969 6.284249 3.76347 7.777395 4.378152 9.156837 6.079504 9.340167 7.940775 6.941477 5.84242 10.62402 28.81259 1.274072 12.79928 2.774283 78.85773 1.000885 5.72886 7.641119 9.332252 23.29088 6.76124 21.30848 6.797213 4.493469 11.30771 10.38195 10.14782 5.938952 3.060394 0.5973968 8.871658 4.877679 6.819437 6.389579 15.34517 8.721416 5.034507 6.214599 4.852249 4.987746 5.843184 6.577612 9.178659 7.436656 2.734852 4.69802 8.39551 5.941519 2.894831 12.63946 11.92027 15.48634 100 9.782915 9.500366 7.392539 6.474459 10.14726 1.019585 8.91537 1.63269 45.30405 26.95797 8.272071 9.135714 69.18336 15.44285 4.672553 6.648816 5.257073 7.145207 4.787974 19.514 1.289774 1.135805 5.183621 4.165914 11.98277 4.208784 3.801972 7.103185 7.074917 8.473077 8.468801 1.959418 16.07061 8.008536 1.079367 10.06742 4.852778 8.168324 12.9415 3.689459 8.493244 5.677306 0.3291785 7.199686 7.409952 8.331955 45.89941 76.45406 0.8875612 56.04305 5.917779 9.803965 10.26169 10.58035 1.403794 5.811644 6.72189 8.801142 28.96667 16.50705 10.25315 3.636662 4.097742 7.939867 0.6415389 7.541501 19.04254 18.76622 3.386292 87.6805 14.16035 6.370554 7.812252 6.711044 4.173394 10.70893 3.018708 7.340112 9.236424 5.382234 52.29162 6.196217 5.640429 7.585923 3.928776 2.016231 4.866114 9.406897 15.64888 10.69712 8.435574 1.728896 46.10583 6.759492 7.116337 2.10668 7.572756 1.48548 17.89668 8.737967 2.925738 7.913846 44.38165 6.926429 8.120274 7.103923 53.37929 43.91954 8.290468 6.866017 8.054879 84.99533 21.67772 9.52103 5.34293 1.873875 7.750935 0.4251518 3.192014 6.692073 2.712755 3.164207 4.876961 9.987018 10.05828 1.300293 0.5951883 7.69009 10.37165 7.886414 3.119357 8.263101 2.510164 8.302499 6.369139 7.968217 1.102073 10.43487 6.527487 8.225402 7.19823 34.14213 10.23686 8.8077 10.30345 0.7128826 6.230874 9.469432 3.856343 7.944948 2.503109 13.33834 12.65092 1.098279 12.71166 6.180892 1.483653 11.25827 7.965126 6.207488 2.668886 7.344697 4.003044 2.339381 10.00849 8.428238 10.86375 9.958881 0.6853675 8.316736 1.904878 8.587016 11.81686 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate 0929c255-892a-4196-b906-54a5d809fa72 Glutamic acid (2TMS) A154002 101 C11H25NO4Si2 True False False 1 73.80725 4.637691 5.27412 3.567528 24.20621 2.907545 12.92717 1.360328 15.07168 16.616 1.946834 9.991887 3.416635 8.478117 1.672646 1.933842 12.4474 10.91904 7.119404 6.94345 2.313791 3.276921 14.80573 22.94913 0.7570959 3.602292 8.548472 5.01492 3.022937 13.5229 20.54663 4.951267 10.43593 2.011239 11.07725 2.268472 0.3255441 0.805765 5.900651 17.21287 7.186875 19.13579 20.78093 0.9748986 11.16545 29.41372 1.277431 8.986323 22.66302 1.97433 25.32198 9.057464 3.397783 10.29372 4.791079 4.546037 23.84081 1.182224 3.22492 23.49299 12.47424 11.39904 1.880627 25.48531 14.83076 5.547817 4.950584 16.63757 13.87546 9.495511 9.65556 5.457318 0.2955113 25.00168 7.317936 4.300304 93.44191 6.240942 13.25742 83.41882 2.685747 43.75866 7.4173 2.678645 3.449451 5.315062 0.886318 16.13026 11.82513 16.41059 0.2376436 2.363721 13.21334 0.2904775 18.89504 13.95965 12.29483 2.116466 2.529472 20.3507 20.03336 22.96686 10.74467 27.47413 19.27146 16.97285 15.2397 1.572995 9.977597 12.69837 7.67435 19.56957 8.774355 0.2212183 33.77707 2.854526 8.866431 11.35944 7.563828 12.26972 4.129624 23.20085 10.78615 23.28857 2.062389 30.52052 33.69425 4.864119 28.53677 21.97509 0.4252614 17.38133 5.461111 13.56361 3.907755 5.089639 64.46387 10.98755 4.581141 18.12008 8.475487 14.72535 30.14354 10.77428 13.19983 18.05907 14.45516 4.623603 16.17372 30.26621 83.08712 17.42477 16.0026 1.348295 14.30371 12.95574 27.27223 32.7519 17.13 20.47491 18.84124 15.83879 11.26543 7.146336 2.418152 21.18525 3.689329 1.842914 19.10574 1.12661 0.1935374 13.50219 32.97011 0.1776819 18.95434 15.22531 1.337358 11.01351 16.62095 34.51165 12.28218 21.44055 7.962852 7.969022 18.00018 6.030763 3.509269 0.1708061 11.91055 14.00183 3.371321 1.435741 15.04032 17.17487 4.675236 14.2129 12.56364 8.859125 11.61981 2.715258 11.10933 9.42627 22.27367 4.149354 0.1356477 16.97633 7.615773 1.270842 0.2441898 25.5927 15.38288 9.851514 0.9915677 6.628096 7.868147 9.430968 13.59943 29.46454 2.556223 7.224145 14.2226 77.27216 3.688757 16.22743 9.880338 10.61922 17.22794 0.5525396 1.080139 0.9811556 36.61694 5.574674 22.90452 9.04619 16.36192 26.18217 1.110206 2.660279 8.471139 4.384185 14.73072 25.92029 3.688949 6.0337 26.44559 72.51981 0.7424315 20.21208 31.535 3.364535 13.07929 21.89904 24.06916 33.25769 8.046942 13.37176 0.2309021 25.09036 4.654929 26.35404 8.768666 13.52259 14.01941 22.73038 14.19765 21.92613 5.160703 19.22254 83.9628 12.1389 6.106176 20.06317 11.28074 21.59697 14.39518 4.608159 23.23622 24.7882 17.86805 0.3774682 31.91272 9.383947 9.684595 14.28974 6.066926 16.17714 11.90295 24.19213 9.661064 1.260386 15.74278 3.77808 19.4095 13.90499 8.663286 13.59513 7.027226 1.149155 1.053916 14.56107 5.427758 14.27852 13.57542 0.07760815 1.255569 10.55478 16.26076 2.824749 11.2709 19.81656 11.85478 13.29159 18.80421 11.77289 1.685236 10.89387 11.72964 22.98621 22.21654 14.04768 2.374662 23.49489 11.04301 11.383 14.75687 30.97675 11.3753 7.35819 1.700548 26.11614 2.538727 0.2226859 15.04343 22.17105 10.93118 19.08312 13.57444 21.33179 0.5983237 6.789652 16.32382 12.05567 0.8354598 30.69251 2.528583 14.96798 9.131834 0.5352013 0.581664 0.1915403 8.5566 11.67296 33.93943 4.063485 4.019107 12.6704 8.637558 9.256802 2.920757 7.686354 4.886036 14.78819 3.222215 15.93219 11.3399 3.748644 21.55476 9.689503 9.043506 1.755241 5.195447 15.24254 86.71618 0.5105358 30.18375 11.65832 0.8707896 7.448083 5.621866 41.97289 2.476347 12.45827 28.71492 4.640264 11.04257 19.83073 17.61216 0.1838135 12.35644 9.383901 35.58913 13.37375 9.322705 10.39832 10.71505 20.78386 18.25951 18.83181 12.08932 25.30801 13.0031 10.35802 10.51162 29.72944 2.436823 11.84127 6.048052 22.4716 7.587484 13.78979 2.543041 11.68221 4.197468 21.06435 18.79473 1.014062 0.5202048 21.78274 0.2116877 59.5159 25.84277 18.90787 35.22714 56.97512 12.50007 16.2293 7.718471 17.78104 10.41535 11.83682 23.24135 0.346099 0.4318597 7.233475 12.09293 0.344187 0.6665227 15.76903 5.671174 10.75148 5.911304 20.76037 9.912378 0.1961792 20.11647 9.333546 0.5374135 8.476531 16.94701 13.54507 16.09904 18.18604 12.87061 3.255327 0.08860416 7.342692 8.275777 19.15431 21.24646 59.89 16.80199 3.850821 3.537492 4.758362 18.50493 14.90209 0.3040507 7.768473 38.98282 18.09747 6.452468 19.08603 29.41691 4.777813 0.7379052 27.49038 0.2060244 9.860868 19.1517 5.840406 22.06371 100 18.80768 11.13103 13.82228 8.374769 8.430702 17.74983 9.459499 10.12336 10.90484 9.013074 2.068817 15.67238 15.49246 9.268677 9.820195 11.24467 17.93877 13.1923 22.33805 41.10947 11.32899 0.1164958 3.770154 9.86305 6.662004 0.5973682 2.402442 3.301749 8.955901 0.3654833 4.299312 5.898846 40.40199 18.35602 10.83531 0.755871 6.057025 6.561627 14.20681 18.38576 18.7026 37.28115 8.661913 21.48157 14.87769 3.565064 9.469781 0.05795049 0.3606713 23.28143 1.863879 7.573355 4.566252 15.67283 12.90844 19.49558 15.92713 9.811543 14.31923 10.85191 2.064593 13.59713 2.717895 2.196332 7.132694 10.07642 0.1384048 33.35117 0.485863 13.54484 4.86275 6.251038 13.68759 14.55043 13.9905 0.05801414 3.917222 9.013659 1.85578 21.81073 16.04041 8.64771 21.78294 0.1717841 6.325075 1.64353 0.2300627 11.04568 13.85481 12.84539 10.38061 18.81248 2.938681 12.01054 23.71162 7.65682 22.95634 11.51376 0.07152476 3.524853 22.03319 9.5484 32.34247 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 12.4721 1.150818 1.983466 8.053449 4.091923 5.463621 3.99747 2.013647 8.769273 1.975017 2.052696 3.615382 4.548877 1.728363 3.115089 0.8897033 24.4401 4.137795 5.042442 5.635813 1.628324 1.605215 63.61401 2.287453 2.738054 1.149997 1.538018 1.822009 0.5379538 5.18876 4.103509 1.230795 2.095837 1.125533 9.360849 2.192635 1.192292 8.303273 3.989094 5.056136 8.072557 2.573159 1.343227 2.263219 16.02877 0.5824313 6.47681 4.451868 0.3720105 3.220692 5.80645 2.835027 1.558717 3.241494 1.107608 4.159939 2.981724 0.828593 3.879643 3.536627 4.953633 0.867165 4.595524 5.157816 2.070901 1.81976 4.700227 2.614991 3.699063 1.916572 3.386051 1.429482 7.404074 0.9743458 2.145872 11.22909 5.703618 4.800419 47.35822 1.368801 15.29631 1.948485 12.31889 0.516035 4.931462 1.656502 2.852008 2.313427 1.945684 0.4024687 1.244615 100 0.03325548 81.80586 18.57411 2.459252 0.5146238 0.4037533 4.843999 3.337852 4.715084 2.232424 6.501649 10.50652 50.36042 2.81894 0.46342 2.108238 7.025632 2.230065 4.194024 5.897179 0.02873758 5.769161 10.47339 1.130737 1.566405 2.131831 4.180798 1.19573 8.585747 3.016199 4.798896 1.039094 3.991113 11.09519 16.74004 1.931798 4.293443 9.617866 2.553188 3.368393 3.50816 2.169427 2.373795 16.9795 4.845098 0.3851562 9.573676 83.06546 1.646353 4.376275 1.522682 1.678469 2.978732 1.699752 1.154971 5.506135 6.293058 10.8661 2.470121 1.672291 6.274364 2.780831 2.895102 3.513764 4.286619 10.17301 1.294057 5.626537 5.821377 3.387547 2.853263 2.069494 5.271023 9.642369 1.291611 3.666972 0.845058 0.02629282 2.512651 8.482553 1.147125 2.030856 3.698125 1.056452 1.436854 5.177579 5.877849 2.858325 9.000426 9.301534 1.753068 4.58038 1.244723 1.881633 2.71039 54.18626 3.285144 0.903877 2.566545 8.93661 1.393263 4.569798 3.387216 2.997944 4.420295 1.946635 5.015108 7.525889 4.481503 1.200244 0.2664009 3.726885 2.061576 1.938412 2.552669 7.274519 3.269726 5.388231 0.6037983 12.55145 8.943254 4.440445 8.986446 6.925972 0.9092472 2.793826 3.047561 35.56518 4.248368 2.773719 2.981858 39.55476 6.995656 4.162991 0.7033395 0.8492821 4.038548 1.113936 2.397993 4.818547 3.22854 4.076884 1.517837 1.225001 3.426506 2.443904 2.807301 7.75501 3.085143 3.780735 3.860028 35.19142 0.9662326 2.115642 49.73008 1.683819 3.628751 5.857031 4.533349 14.70796 1.288838 3.224826 4.175259 4.620625 8.04667 6.971496 2.9468 8.570058 4.104062 2.961776 3.869345 7.962017 4.296254 38.6319 6.157955 7.732093 4.8242 2.070608 4.567673 5.551917 4.962817 3.667255 4.605303 1.486331 0.615693 6.211039 2.626669 5.283626 3.666506 2.698718 1.156391 2.498281 5.313615 4.968345 0.9924452 28.352 3.113348 3.624202 6.146281 1.696159 8.495728 4.812298 1.940542 2.411211 1.625324 0.7516322 7.486309 7.368201 0.6173587 15.82553 39.47411 1.653903 11.48708 3.117751 5.765829 8.53567 8.62127 9.171688 0.6615537 6.874108 2.080797 5.83555 6.17682 4.544715 6.819628 3.835792 2.772573 8.761045 4.351383 4.823915 4.367889 2.589718 1.073769 4.002847 1.470303 0.5212442 4.746263 13.29227 2.816958 3.58971 5.528913 5.805231 1.831305 1.265491 2.639601 2.417055 0.4379625 10.62055 2.067826 1.645642 14.43955 1.427842 0.2122488 0.5298016 4.433489 1.17776 21.19291 2.776261 2.22369 1.129867 4.508558 3.957841 1.96679 12.39806 2.942814 11.04722 3.009531 3.131366 4.491563 2.050006 3.052393 1.149877 5.565073 2.854239 1.049699 4.225407 11.79842 2.77532 4.700058 1.413182 1.131525 5.660892 7.964799 14.0541 2.594351 2.934137 3.170849 1.730865 5.154962 10.54412 5.279139 0.4777392 9.36713 7.015399 9.155697 7.941226 1.551179 1.857323 2.11048 5.238585 5.60208 5.100152 6.777156 4.460934 2.709768 1.543326 4.184653 4.300168 2.716375 1.215371 1.442282 4.424624 1.855342 4.216573 2.73209 4.097598 1.039831 4.924414 1.883712 0.7828029 0.6583316 1.675646 0.02120285 8.426864 2.654299 1.264251 6.463503 13.69265 5.043662 18.74219 1.939828 3.21462 5.305117 2.353287 5.033006 1.282933 0.7866583 3.952536 4.46273 1.092877 0.4546643 3.840615 5.932564 3.172399 4.448326 3.233364 3.254205 0.3123171 5.117571 3.896315 0.564217 8.863356 9.219966 3.879888 8.197503 4.991314 6.069358 3.650673 0.2512743 2.049412 6.27465 4.792033 9.261494 9.150493 11.53498 7.86002 1.986411 2.990336 3.558254 2.809424 0.667739 5.156526 4.696219 11.38947 1.551336 3.222085 2.940647 3.219265 1.120335 4.689459 0.5730811 3.033803 9.181515 1.134453 4.408076 63.43303 3.414306 4.97521 2.453539 1.638496 1.864791 12.25661 4.077425 8.260157 4.943706 0.8313153 3.057256 4.834736 38.06791 17.99566 55.05748 2.356169 3.124727 10.58813 4.066609 6.381534 5.90055 1.196433 7.332557 3.145783 2.097035 1.469478 0.9916378 2.687836 5.73777 0.9100072 2.080734 0.611715 11.17787 3.786166 3.694813 0.4510387 10.01181 4.552199 6.370703 7.358323 12.38386 10.7711 3.943694 4.790518 9.920866 1.038572 1.408919 0.07702661 2.582332 3.905981 4.403192 6.266804 2.517007 7.883693 60.17952 26.25026 4.893108 3.795807 4.053402 5.58481 3.037101 1.286846 0.894734 6.801363 4.514294 0.2743728 4.988405 1.150523 3.955583 2.465309 1.560163 3.257541 2.852709 7.805511 0.470713 3.276464 3.759702 1.186993 9.161361 9.751189 1.461029 6.597986 0.08338241 1.93403 0.8577355 0.8325827 3.074106 4.281173 2.562341 3.983357 3.504749 4.671476 26.83894 3.873963 1.370799 5.862696 3.945565 0.7321007 13.94711 24.27749 7.013521 6.307549 f12135bb-506c-41f0-bcfb-5659d499502a NA A313001 101 True False False 1 69.73323 3.811995 18.77778 1.968689 2.837142 17.45265 14.41669 23.65342 4.158825 22.34021 5.023316 10.26431 2.494193 11.49629 11.60507 3.0446 10.85728 1.721374 11.823 7.65436 2.906818 21.00766 1.984236 14.48396 3.653809 2.701036 29.81666 18.3458 9.068229 7.070366 4.740128 10.28019 8.573375 16.36058 1.941019 4.989416 33.75851 6.104473 11.26608 12.93002 20.6274 13.20945 4.523862 17.11761 11.71803 14.47503 32.65461 1.905146 32.09501 10.56098 7.106077 5.159858 2.085747 15.3198 27.30992 13.9375 3.906212 3.901351 2.965372 19.63855 16.33997 13.27027 7.876878 14.62551 1.87966 9.49188 8.381697 12.7198 37.52085 11.02919 5.141438 7.252385 16.16911 41.77453 5.600964 1.953194 7.26705 40.96018 4.161282 48.07627 5.05603 7.10867 12.37523 12.9309 11.28642 4.204322 12.80965 7.99984 34.9053 8.028779 11.46729 3.712089 7.766004 13.53674 22.22004 8.888165 12.38073 43.70035 1.798706 4.575928 14.9679 2.850609 10.57517 16.37367 14.42037 4.162023 2.66379 2.235479 32.35872 14.55156 34.47551 8.783594 2.739541 9.297889 33.28897 29.71066 8.588582 19.67879 10.47215 3.244803 3.591317 14.54649 76.00343 7.839455 3.676711 13.90557 2.091261 1.936743 4.275511 8.837443 2.958735 3.376794 9.706906 4.305448 22.50408 10.31826 30.90289 12.13719 2.377261 7.175873 24.28957 13.16284 27.08929 3.723759 3.101521 3.426465 1.600139 9.076592 4.109677 4.054149 5.099372 4.507973 40.67581 3.050823 2.525658 14.18911 5.814339 7.942961 19.44056 2.540238 2.109474 8.318419 15.03794 9.052075 8.855565 7.89071 4.9869 21.19353 6.698235 3.465781 1.540116 3.834743 35.53902 14.30127 27.98989 2.83971 14.47994 12.17058 9.091167 13.29924 2.611259 2.246587 30.838 8.747278 13.02522 6.081079 43.39146 47.57431 2.26106 9.470392 5.43046 2.186448 4.904089 100 14.63427 18.26903 10.46155 14.27031 15.89193 6.424159 11.15312 21.97678 17.20239 8dfdfcd7-1ed2-4373-845e-054f5ad00089 Glycerol Polyol (Triol) M000053 101 no C3H8O3 InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 56-81-5 C00116 glycerol 63f6a968-adf6-4473-a616-56660f46a73c Glycerol (3TMS) A129003 101 C12H32O3Si3 6787-10-6 True False False 1 15.07257 2.938865 6.591846 6.078667 5.444782 18.95161 4.71322 6.274371 12.33797 3.818027 6.28273 7.140484 6.955122 3.734575 7.899641 2.580522 3.537359 4.803083 7.875274 5.226942 3.342468 5.519898 18.99648 3.89876 10.89666 3.380676 4.594798 3.061876 5.801153 6.736318 6.86268 2.435224 6.843001 7.106895 19.52944 6.542488 2.783537 5.213668 11.19594 3.537363 7.563328 12.12401 3.160993 7.158267 2.755859 17.20262 3.491654 4.140961 4.506167 4.585511 7.555632 5.035136 4.18355 5.647872 2.87776 3.871757 4.919364 5.183978 5.113422 3.80196 5.337567 7.700279 5.919212 5.36488 6.632488 3.208527 4.585668 5.717421 3.316982 4.558621 2.649434 7.056119 6.870761 16.43781 6.121766 7.179976 43.38577 4.008864 4.49384 70.2351 6.918597 18.32644 7.117538 12.19031 4.702826 6.808357 5.915434 15.76702 3.915329 3.809623 3.037328 5.209764 5.28841 4.248683 5.966134 17.7414 4.569417 3.743424 2.832901 3.653257 4.955657 4.692297 4.764733 14.31752 3.109909 5.425697 4.093725 3.939671 2.728552 5.875844 6.461164 7.391819 11.57872 3.006946 6.738546 55.34523 4.895187 6.271966 4.162483 4.581175 5.117018 6.394065 7.017076 6.024796 6.211984 5.001683 7.639707 7.730235 5.720314 5.808396 3.001971 4.238141 3.086067 4.002948 5.020936 7.959481 100 5.024392 4.175775 4.239088 6.80057 3.645784 5.205323 5.690495 3.568946 4.749375 3.560542 3.186942 5.841282 8.636623 52.7467 5.070776 6.835524 13.18573 2.782922 4.630358 5.315908 4.442688 5.94306 5.035944 6.470639 4.209234 5.78626 5.856312 4.605693 6.986913 11.64464 1.813458 7.919418 3.507659 3.007916 5.683635 6.030485 2.84672 7.001878 4.239841 6.739584 3.822961 6.545362 3.683323 5.194618 5.829871 7.790977 3.68364 3.532565 3.487314 3.302785 4.693731 7.490298 3.098759 5.079361 6.116663 5.586541 6.008886 4.530051 6.77193 4.811207 7.008252 8.615976 6.793856 5.120184 6.908649 3.876969 6.856136 4.287828 3.184682 5.287868 6.073728 6.144045 5.8119 15.60281 4.170982 8.03632 6.987942 4.648022 6.615905 6.834871 12.89738 4.283648 3.117454 2.817058 73.59438 6.292344 2.303677 8.738332 7.174111 3.86038 5.088536 2.033549 2.48454 5.584567 5.077287 4.770083 15.75209 4.709577 4.951579 2.73304 4.395834 5.586513 3.933114 4.504168 5.295859 5.808514 6.664587 5.204462 69.52294 10.27641 5.958887 13.63504 5.032384 6.034833 6.680708 5.447951 17.29495 4.231419 4.15763 2.634894 4.049674 6.855644 21.65744 4.047927 4.608511 5.049189 4.327728 2.584344 3.925265 5.076205 3.026069 73.65663 5.247485 3.628065 5.211851 6.555609 3.704744 5.775086 10.23671 4.8314 5.059391 7.710105 2.552887 8.011236 4.138665 3.506094 6.315038 2.711735 5.549356 5.085515 4.270538 7.151539 2.535693 7.563583 3.160265 7.088117 3.955156 2.662015 5.750463 4.446226 3.190962 5.422826 6.487053 2.576751 5.373392 6.194991 1.838257 3.482273 6.166349 4.901487 5.598095 5.557998 4.195313 6.743026 3.122875 6.331066 6.042124 4.186405 6.441545 6.674013 4.549419 6.359046 6.746298 4.68064 3.930895 4.095486 9.975671 5.945124 6.360896 4.501671 4.087028 2.408274 6.07377 6.703115 2.297421 7.019588 4.788553 5.308282 3.546779 4.443151 6.865744 2.497157 4.484894 2.636194 4.709571 4.853471 23.65062 6.037501 5.066533 6.323182 7.487141 3.164964 2.932855 6.979734 5.849228 17.69814 5.396919 7.097187 3.45538 7.239619 6.371037 5.801827 11.42195 6.464114 7.760379 6.965926 2.96491 6.552606 2.169713 6.32439 4.115667 4.075603 5.968751 3.187901 3.8508 99.60491 8.481324 5.71638 5.930491 4.550709 7.093651 5.61986 18.18165 5.297956 6.581819 5.263803 7.269284 6.507424 4.485273 3.85716 2.437478 4.811215 9.640319 4.975763 7.140717 2.629105 6.592959 4.250779 4.361192 4.437419 5.80025 4.537132 4.494295 5.993507 7.498556 9.506014 4.472613 3.993049 8.640533 2.550604 3.724348 4.404099 3.676369 4.204687 8.29103 4.458644 6.941357 5.077558 6.808382 8.782845 4.502762 6.445913 42.7265 6.526557 5.726734 23.02481 59.10552 5.06451 4.466991 4.498504 3.584854 4.888916 2.902562 4.635215 2.325515 2.630531 7.150685 3.968223 21.86855 6.914722 5.461294 10.31105 6.038849 7.762202 7.020103 4.304216 5.848422 15.4272 6.300484 2.284606 6.681487 7.574907 3.756574 4.551123 3.931201 3.212243 5.249678 2.23247 5.169211 3.81541 5.66524 10.57458 38.03687 14.81266 4.63175 3.178336 5.912692 3.26505 9.459505 3.470101 3.616594 4.785262 8.743584 2.679014 3.684774 5.981157 3.793215 25.27432 7.145595 2.300499 3.425209 3.312708 3.397295 4.549515 81.49034 3.25734 4.440639 2.601763 6.726186 3.12516 7.103495 5.472791 13.48243 5.19551 4.598578 3.130923 3.194188 5.011063 5.25714 4.997907 6.281553 3.901978 14.53795 4.811999 7.719483 4.90359 6.299252 24.57128 7.125492 7.783906 3.163235 5.609374 3.649184 3.104263 6.15638 3.850982 4.423117 81.37881 2.98539 4.766611 6.150447 12.99932 5.06164 6.356731 5.003783 7.572462 65.62203 2.907474 5.137449 3.390566 2.271267 8.085564 1.153986 6.755178 5.928968 3.50882 7.748695 8.047465 8.478221 5.411857 7.888856 5.02929 5.142672 6.359928 4.040502 8.528676 4.766576 5.910582 7.068098 5.39773 4.660187 3.654782 6.416331 5.289345 4.653546 5.984735 3.277323 7.464574 2.657201 5.906382 2.221011 4.808584 5.342382 4.783206 3.533829 3.737832 2.795184 3.181857 5.216472 5.559266 5.847728 2.503797 4.151376 6.397256 2.364862 6.51159 5.516113 7.838291 9.237398 7.321205 4.51568 8.610155 7.371219 3.267339 17.05372 9.623498 5.944433 6.727764 962672d2-8750-46fd-9a76-e598aa2319da Glucose-6-phosphate Sugar (Phosphate) M000513 101 D- C6H13O9P InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 56-73-5 ChEBI:4170 C00092 glucose-6-p 249ea5fd-66e6-4293-838b-586365a336f4 Glucose-6-phosphate (1MEOX) (6TMS) MP A233002 101 C25H64NO9PSi6 True False False 1 10.16188 1.494831 4.55622 15.06514 1.921111 1.212785 2.586742 14.11942 1.539092 8.11078 0.3096185 36.58442 3.141604 1.153712 1.570956 1.328974 1.251587 2.579218 9.051229 3.33289 0.5433849 5.74479 9.139163 3.041416 12.88379 1.125945 9.584563 1.460111 0.7312959 0.6733155 1.188725 2.107884 0.2637214 9.421112 0.6138802 1.294534 8.990761 3.955384 5.211872 7.120909 3.548096 9.330109 0.7239258 36.68481 0.4577226 5.764077 85.64091 13.91945 0.4950416 0.3321505 1.185812 1.032502 2.561805 8.08528 45.46842 40.3014 0.8118945 0.3047039 9.682803 6.94297 8.538498 5.75852 12.35083 3.973046 35.55503 0.4333031 2.810633 0.4805351 1.695531 12.59011 4.032254 0.8551741 1.092689 0.3586198 4.890106 1.370351 8.891606 10.66607 13.05282 2.000377 1.689917 7.477057 1.72595 66.4966 5.211648 0.8037221 30.92385 31.94569 1.666779 1.524263 1.349673 2.153478 9.17023 11.06713 1.475553 0.6403892 0.737154 67.47781 0.8946638 5.406795 1.996581 2.878195 7.121951 1.241284 1.347217 0.8624973 12.99254 5.383924 1.574183 1.044676 0.7841048 4.748012 0.6452828 1.454607 2.097312 5.85921 0.4649108 0.9722536 31.18907 1.40968 10.26505 0.7444732 6.818327 2.430977 34.54202 2.190552 0.8385874 1.808122 0.3607838 0.3368223 12.40381 7.862991 7.086956 6.814737 1.47027 0.8323966 0.4746352 13.44201 0.3366574 7.193269 6.849324 57.5289 1.127882 1.521206 2.360019 20.9903 22.57951 0.1892619 0.3548088 3.885996 0.4467028 2.828349 1.341612 4.120296 0.5575096 0.53769 2.376945 17.12791 1.234248 53.83508 6.442462 34.68453 6.830174 1.181879 10.79743 15.90317 0.3693637 0.540499 1.855449 11.14649 0.9669704 2.387645 1.370006 11.39032 5.185427 10.42977 8.287282 88.2443 10.14956 1.286897 1.044668 9.55925 0.3978868 1.681172 1.102355 0.8312948 0.3505624 3.950028 0.8925586 0.5760112 0.6275106 0.6131294 12.98961 0.4326107 0.3123479 19.04517 2.530371 1.069035 15.40167 3.845525 1.522169 0.816873 1.50138 0.929127 0.8609878 0.6089747 32.23043 1.51755 3.402019 0.6164575 14.33525 0.6255974 1.335061 1.288923 5.338951 1.750115 1.596606 12.86557 6.40768 9.973947 0.4427564 5.326177 1.099052 0.5957041 0.6536916 24.16608 13.79582 0.628661 8.72377 8.465217 3.59131 0.7188107 0.9877706 6.966207 17.16972 1.383966 0.906994 0.5110192 16.24252 0.287642 1.262228 1.0026 0.5545899 0.5107589 0.4350793 6.076051 0.4839541 2.335584 2.508742 1.160352 2.230444 1.577206 1.056857 56.62326 3.035781 2.679308 1.167014 12.13337 3.200621 4.628493 2.286237 20.71716 3.66148 12.21944 10.64914 2.367426 1.094151 1.519228 2.000845 8.662829 5.930166 17.96075 1.778569 0.6316447 3.659784 2.097964 1.874396 10.34956 1.076464 1.108523 3.595607 0.9478791 1.550639 44.08092 19.42254 0.3050287 7.809672 41.38129 3.443665 12.34132 1.512767 0.3990054 0.8354722 3.916767 12.02148 1.484206 1.893987 4.342862 0.4494255 0.7010274 2.623609 11.93526 0.8515252 0.8156394 0.8764187 14.79269 74.85331 4.033603 2.639932 0.5561774 9.742518 10.23407 0.4562931 9.261103 5.927566 0.3988245 2.102786 0.2256915 3.543716 4.620271 0.5867658 10.26484 100 9.497537 4.592091 3.262851 1.863158 0.441126 1.306306 0.824852 1.189962 0.9007775 16.48506 19.94519 25.90272 2.773069 8.995293 11.73922 3.076699 6.802959 0.5246116 0.244198 1.118652 0.704276 1.964855 59.15766 23.18344 0.6714082 0.6348612 3.738659 2.750256 64.03813 2.734603 9.234296 0.8197753 2.450517 1.239305 0.4181142 2.163233 1.013722 11.27016 16.91814 1.411672 0.5864341 1.414574 5.493073 4.901205 0.9305303 6.852362 1.602718 1.74356 0.6126992 5.861382 1.305899 1.56161 0.4567693 21.74572 11.69693 1.763547 10.13729 0.435221 2.396223 0.832751 4.20115 4.380465 22.40127 4.146643 4.840913 0.376477 5.985665 15.86204 0.796827 11.84048 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 54.66882 0.7595252 0.2213688 1.326736 28.96261 2.850233 0.4308091 0.2072893 52.73667 1.501247 2.015229 0.2492457 1.280743 0.7018434 0.04718875 0.06173374 4.02406 1.882792 15.91148 1.550895 0.9544735 2.115169 24.9893 7.747066 1.194651 0.4492419 0.938545 0.7519634 0.972486 28.79397 1.785377 1.281665 2.963346 1.573843 9.423271 0.1593596 0.6667512 2.019957 7.363949 0.2757887 0.3108312 22.40349 2.686579 1.748836 27.95059 2.019079 9.122269 30.23295 1.998928 4.229587 10.11848 3.102438 2.981842 2.138264 1.069849 23.96515 2.296604 2.768448 13.29399 17.92666 7.897214 2.30672 59.82371 5.418932 3.962279 2.625443 1.746336 3.060481 1.035826 0.6799507 0.1450049 1.761678 0.4404671 0.1612883 36.44897 1.972786 7.092651 62.76507 1.013857 13.42022 0.670741 0.5390558 0.9007503 0.9576747 2.947834 13.23985 2.960355 13.4703 0.1098439 13.20933 35.21604 3.575169 2.637562 1.448011 0.7594396 15.00164 2.124247 52.04818 2.613288 3.409248 7.170458 21.55573 4.888916 1.229521 1.077746 13.70574 0.4588139 2.074957 21.76721 37.82357 5.285014 2.01435 1.666843 9.338556 35.39518 2.894945 29.09925 1.373272 20.75072 3.486796 60.61771 51.79783 0.9422554 23.22439 1.368374 0.2224554 8.383152 0.8783295 20.95616 5.992543 1.686151 20.50984 0.4812531 44.1288 27.20784 3.816726 37.18534 0.8581258 1.095583 4.646092 26.77074 2.841629 6.605694 22.27863 43.44256 2.56298 3.102229 4.639647 1.059906 10.85349 74.31346 16.50367 20.66334 8.284101 26.77032 1.583344 1.982959 3.599736 2.536669 2.279466 0.8691489 14.06355 0.8112149 6.648304 17.40591 6.429321 17.30489 1.643948 3.563148 9.915633 100 14.37401 13.52181 2.959313 0.7589396 42.00909 3.476779 3.21033 9.287462 33.9795 3.372128 1.689585 9.433261 2.1526 3.650203 12.0249 39.07891 0.5358095 0.4591752 0.3821106 1.813 0.2846489 17.58902 1.938242 15.44617 1.470913 1.978955 54.77077 1.189258 10.35789 2.380329 1.87716 13.55701 4.096688 0.9888694 20.03894 0.9727759 14.14347 7.190471 68.75358 47.89819 22.4873 9.934333 23.86065 38.54149 0.6012781 0.7640467 21.29674 2.010765 2.030098 0.5787912 4.744592 43.61395 0.3843251 0.4880835 2.542993 0.2180756 1.104331 57.25994 0.8910002 0.2295455 5.794107 73.39465 25.28119 53.99581 3.046057 22.22936 3.438293 21.20674 29.32139 1.59629 6.350575 32.38829 4.322485 0.9158273 30.79369 29.65237 18.13913 25.17957 4.581309 13.10782 2.74992 5.908392 68.42881 42.92251 2.486876 2.220216 8.969605 24.33386 1.540937 1.239756 2.438468 10.4578 1.160862 33.7526 1.47908 1.171255 6.163267 9.09855 5.913283 0.7130454 27.01273 0.8235613 0.1066048 14.14242 0.1724954 2.734892 74.0026 2.16161 2.924821 1.284707 1.447457 2.588875 8.215474 0.5212458 17.59676 1.028365 3.147799 2.124747 17.29179 2.808982 1.229662 37.80718 34.02185 10.50558 2.122972 3.402748 4.867307 18.19786 8.813812 44.66435 4.302996 2.14774 0.1378701 24.4472 12.95927 2.035978 1.14526 35.04179 2.682545 0.1785969 1.016592 2.49159 1.246487 58.84096 5.292775 1.646578 11.95445 13.6825 17.64987 0.01840393 7.263529 2.595323 4.256122 1.538591 29.11152 1.474461 4.345832 1.061752 2.396374 2.129614 0.6918623 4.500393 57.06232 0.2847221 3.74623 2.791628 6.051931 3.80315 0.6051204 1.14352 0.1642792 0.9846661 0.05013404 8.083977 2.977497 4.541966 23.90184 10.75974 7.280216 0.8843699 1.396662 5.987926 2.576366 40.06094 1.122942 3.494073 2.133508 0.7661515 18.36642 0.1398738 2.30989 28.25161 1.822955 27.29859 53.71901 0.7360901 28.90842 0.1734782 77.71999 1.951028 0.6703706 2.994064 1.177908 20.34492 54.44173 6.745572 1.06251 46.60313 4.416596 0.5287432 0.5754917 25.64568 5.466658 0.3370827 0.7781829 15.9355 2.084084 1.619123 5.99439 0.1553297 1.284847 21.84717 5.751842 3.320022 1.801177 27.06399 35.5603 37.08938 7.316018 11.38514 59.28966 15.15275 9.97691 0.7795368 2.096896 7.715321 1.764367 25.96818 0.06063262 0.6583459 0.4752147 2.151522 21.54469 2.805344 1.856954 5.557988 10.31956 1.624574 0.9097289 1.044068 2.057401 1.462638 1.552869 2.890177 26.79554 12.35959 0.265046 2.030686 0.5940317 13.81894 39.96493 52.46915 27.0237 10.7409 3.778646 1.490414 14.56244 0.3027164 2.335265 71.16431 0.3551753 2.682435 19.42894 41.18067 0.745957 1.80193 11.83398 2.112761 6.818247 0.5613547 3.331876 75.32402 16.96732 1.993538 3.667807 1.135006 0.5042387 16.61084 1.074593 3.309233 5.300101 2.438438 4.853328 39.92715 21.82326 1.154746 23.0053 0.7752175 11.4708 12.77107 23.90298 27.59928 19.39668 0.701668 2.764581 0.1146938 0.2645603 0.09151756 0.8394254 1.877823 0.7394859 2.02704 0.9329979 0.7194941 41.62533 1.143809 3.143599 4.754491 2.417045 1.375185 41.35142 5.554152 39.58042 0.7934492 17.57324 10.32978 0.8746275 0.492299 2.069675 2.219231 0.6691967 0.1265752 0.6011514 17.92611 2.123534 8.378372 3.049077 4.09632 1.42205 0.1566717 13.39044 1.71605 1.707215 0.6982152 0.8913355 36.12104 2.979243 1.188612 0.1966007 3.031286 7.336102 6.517052 11.60061 3.774535 2.39018 1.090539 66.88029 3.060892 2.256979 7.616768 1.339236 24.89122 1.132109 2.244813 0.1879561 10.91013 0.5037038 2.468633 13.59266 0.1638542 32.19969 2.340014 8.18301 6.66304 2.732154 53.29232 bcc8b26a-06c6-414d-a444-5d00483c0781 NA A196004 101 True False False 1 31.62086 6.091478 1.55582 24.20375 58.67308 20.77215 11.62169 4.557157 50.74158 19.97236 6.949401 21.16368 2.010669 7.479689 4.599444 7.052601 2.837956 50.02306 6.991465 34.22134 3.451138 14.61174 43.94802 1.20016 39.77016 1.029357 1.218317 11.43622 0.647045 34.37865 1.035251 7.664043 2.749124 49.02737 16.66247 9.72433 13.20072 53.10928 0.8026716 4.131529 52.12064 1.550436 17.54041 38.08902 56.25912 19.13787 8.763588 32.49688 2.528869 3.431873 2.780964 51.58197 34.86126 21.1757 13.30368 1.032692 4.351795 3.587203 1.407837 2.823789 1.574672 4.741019 2.137952 28.2544 7.990301 4.590461 39.5535 2.629254 3.147494 82.30116 1.347768 1.216538 22.22956 1.061621 23.3744 3.674518 16.64823 1.715365 18.87168 22.69499 3.028618 0.8578653 3.469646 20.1763 2.934758 1.654009 2.289115 2.073127 1.911231 0.5488327 4.731994 1.91539 26.40384 3.427583 10.00376 2.734953 1.516891 23.01399 1.603261 1.441712 4.268915 40.13285 26.34554 2.442533 43.48183 35.5769 28.96939 22.91078 1.062141 2.894427 38.93891 3.855416 3.504821 4.269254 29.85927 2.343248 4.242572 9.344841 5.244092 1.029915 1.691219 6.067616 3.244099 1.678996 38.35457 47.89631 56.46115 2.34514 37.96851 19.66416 5.0446 22.64862 2.93651 1.043574 1.285984 36.84731 1.094981 1.36734 1.194328 2.953131 3.378564 1.54826 5.466893 39.83747 1.369625 58.56526 8.535431 1.078576 3.402436 16.97438 3.039343 1.701729 10.95502 7.860335 0.882154 2.809077 77.93494 1.504202 2.420905 1.817577 2.26975 2.475226 1.650781 18.72532 1.946644 2.149457 2.099159 62.09477 61.18192 27.62447 4.013689 1.726502 3.931735 1.114266 49.76925 35.85981 1.66399 1.512991 45.19235 0.8676283 1.217262 0.9320915 1.133395 0.5386541 2.394283 21.85385 0.9975081 9.750071 3.40204 0.8860382 14.8862 28.5376 0.9109969 2.360324 1.133128 1.444352 49.42797 0.8304421 3.645373 26.79512 1.597316 5.586617 4.104107 6.547948 1.166772 2.095183 4.057375 1.888331 5.620608 1.76803 2.232013 9.522248 8.592022 33.67154 16.88153 16.76602 2.467815 73.43548 1.611646 55.01069 11.75676 100 1.199106 15.73215 40.41679 0.8898803 1.137575 21.60562 1.770935 31.64496 1.680962 1.1719 1.361552 36.40164 2.122727 22.14312 30.49963 2.309941 6.738365 33.62523 1.719554 1.46873 0.9549996 1.433968 1.112747 45.49413 46.62104 5.649395 41.19264 31.11318 17.46796 12.04003 0.9711803 1.11653 9.260078 3.78981 65.81029 56.35945 1.241661 21.86985 38.40026 2.257136 3.714053 1.434472 2.469441 9.298706 4.651315 4.632302 2.2899 16.38608 6.002561 1.123862 69.12278 4.922325 21.84244 0.8176436 1.284466 1.388443 75.33307 83.67573 3.829499 3.053799 3.421089 2.844482 11.26242 24.7025 21.13935 0.9320584 0.6815161 3.931233 50.89033 24.51492 99.6536 1.910817 1.343708 52.26475 1.89198 49.98634 1.941416 1.005204 40.13054 2.426409 eefae11a-42ad-497e-b6c6-61e00d1278d1 Unknown#bth-pae-028 A142016 101 True False False 1 1.544438 0.6708069 0.9193095 0.3283739 0.7033592 2.223392 1.647144 0.4012071 1.026775 0.6145499 1.558769 1.782449 2.464762 0.5062088 0.2348457 2.088904 0.4449457 0.4350947 0.9658154 0.7411177 1.388301 0.9533585 1.024498 0.4459382 0.6331705 1.605791 0.7585444 0.8467339 1.21249 0.6102098 0.7860975 0.7075625 1.142547 1.206718 1.311191 1.732221 1.104765 3.283776 0.6170638 0.265799 1.170624 2.656881 1.137643 3.265475 0.8425154 7.640309 1.421194 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10.33138 2.980224 3.723627 3.72649 1.738659 1.692639 4.890325 2.436765 4.436849 1.726478 4.115317 6.05988 34.96313 2.842974 3.98983 2.467847 1.993369 2.630252 4.629354 3.562947 4.295454 3.388407 4.168839 5.024019 1.206091 4.149129 5.625896 3.583798 2.981392 3.477998 2.642558 1.906247 5.052605 50.82266 1.925447 3.323741 4.063988 2.294223 3.698339 4.318393 2.52088 2.189571 2.068375 2.55878 1.7489 2.846881 5.729486 74.14182 3.502251 4.356873 5.842065 1.831447 2.476933 4.994539 4.77867 3.816596 3.426517 2.902959 2.379308 1.21997 4.721568 3.755843 4.646299 2.742565 1.068159 3.947209 2.502875 2.768731 3.752714 5.753612 0.4092394 4.57696 2.146296 3.505094 2.927233 3.247961 4.594943 3.091893 4.390685 8.323606 2.604011 2.838815 3.017714 3.536963 3.660309 3.594077 3.076746 4.811104 2.693497 2.982401 5.131495 3.852417 4.982903 2.7393 4.091912 4.233548 1.308072 4.221725 4.959492 2.136771 2.851358 2.725861 2.06591 2.681074 4.765362 1.192697 3.787552 7.400926 2.687146 4.138731 3.328712 3.023486 4.007758 6.157705 2.688779 1.568899 1.56796 1.81199 95.8299 2.952791 2.732757 2.263133 2.144073 2.894258 4.738214 1.652443 1.473768 5.388117 3.071291 5.441165 8.582204 3.381568 4.208019 0.8018036 3.174185 3.5459 0.9326325 3.594126 4.896686 0.9857908 5.529479 4.16884 90.33747 8.916029 2.194082 5.282299 2.304313 1.977678 4.398818 2.687239 13.15937 3.102598 2.764982 2.049325 4.523924 5.275108 13.28821 3.311479 2.706248 3.977327 2.603216 1.817628 3.340003 4.784038 1.49877 90.85902 2.152002 3.077041 3.859551 3.66902 2.374276 3.617961 2.077195 4.039456 4.443855 5.037339 1.642342 5.703651 2.794666 3.890092 5.240839 3.043131 3.486506 3.363743 2.320937 2.521734 1.372231 3.014621 0.53888 4.575336 2.056072 2.278522 4.829607 4.65405 0.9255463 2.054044 3.868905 1.84143 4.044098 3.860344 3.375779 3.53246 10.75128 2.197513 3.509641 5.208543 2.919135 2.512071 3.660384 1.510476 4.405368 4.20947 2.667136 3.678431 3.442688 4.479199 2.802794 0.7918067 4.400345 2.065859 0.9973775 3.194749 5.365863 2.537316 3.121093 2.35401 4.558415 3.011568 1.61733 2.802145 3.341009 4.241078 2.028906 2.443256 4.737067 0.3294113 2.237399 2.639966 2.832339 2.872994 2.249393 3.350748 2.090944 1.762868 2.465074 2.007966 3.386126 3.574288 3.448247 13.49304 1.352737 2.958665 2.725258 1.196177 4.399886 0.9865002 5.493045 2.395125 4.476894 3.560061 1.853226 4.047221 1.21767 4.508275 1.901222 2.369234 1.495612 1.296755 2.251261 70.29188 1.16373 4.841043 3.643989 4.249807 3.872419 4.426219 12.79746 3.49291 4.780213 4.573252 4.124752 3.080363 2.398697 2.373846 1.707825 1.854423 7.260511 5.601017 1.88165 2.917961 2.865153 3.053465 4.243894 3.167592 3.893353 3.89096 3.603647 3.746794 3.922756 3.525228 4.135968 1.098076 4.645765 1.650454 2.350917 2.783279 2.976845 1.706266 4.569389 2.465818 3.760563 3.334215 3.228287 3.624038 3.455643 3.474463 60.02587 4.046327 3.512141 11.5254 66.93148 3.420755 2.537345 2.733001 3.64325 3.242417 1.648553 2.643877 0.9823488 1.538399 3.09642 4.061882 3.586263 3.505255 3.662813 1.375315 3.653034 5.090219 3.544068 3.149683 4.086484 7.50193 2.301049 2.658919 3.336051 4.476388 3.355115 3.007495 3.386556 3.352387 3.353369 1.767592 1.883387 2.310481 2.769099 3.181686 56.60909 1.903328 1.908684 3.820385 2.011254 1.91129 5.042226 3.813217 4.631442 5.317981 7.112845 2.136256 2.368011 4.044329 2.833367 2.738032 5.41465 2.043722 1.66168 2.558742 2.276411 2.637725 100 2.237488 3.380307 1.702202 4.234607 1.660881 4.561183 4.308344 1.579892 3.648191 2.318218 1.679783 2.648059 1.785826 4.741621 1.846948 3.47679 3.76667 1.469997 2.811768 6.568573 2.141142 0.8520499 24.68995 3.377487 5.12314 0.8837522 3.448794 1.681274 2.713338 1.89705 2.253548 3.043538 54.07254 4.273418 3.944621 2.650627 14.46539 2.835652 4.510916 3.342065 3.149946 47.40199 2.872986 4.134771 1.78054 1.512898 1.523879 1.60888 5.139354 4.509397 2.922517 1.364122 5.966588 3.817297 3.18638 1.471303 1.655668 3.476953 2.942814 3.500775 1.151212 2.805015 2.668843 3.087417 3.063922 4.023299 2.308664 5.767785 3.606884 3.016736 4.066116 1.838672 4.173498 1.811096 3.782846 0.7710742 3.573158 3.275183 2.406722 3.428035 3.150664 1.991106 2.522841 2.549896 2.477282 4.63015 0.8758904 3.062472 3.224301 2.608939 4.123785 3.835402 1.613994 1.229354 4.49648 3.163738 4.498518 4.441309 0.497079 0.9545795 2.677427 3.882931 5.322247 c026af65-722b-4eff-8377-6b94cc83a2fb NA A296004 101 True False False 1 3.487676 8.34637 6.554996 3.06671 3.108076 4.199944 2.034785 1.939318 100 3.161444 6.347603 12.85644 7.839089 6.510215 8.786444 1.219821 0.4264733 1.838284 0.4076709 2.330081 47.51338 0.6016092 53.69484 4.796798 0.7233201 41.97472 1.872344 4.101098 46.49576 37.34545 2.432056 1.691351 3.679611 20.05927 2.116091 1.401737 6.455839 0.8940086 1.219139 0.9004594 0.6920477 1.880222 8.423918 15.13223 0.4679974 0.2381227 76.03088 0.2045995 5.704265 3.757789 2.475266 1.172763 2.285006 3.734193 4.805679 19.66348 1.000289 3.832779 6.188128 0.5478525 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True True False 1 6.013724 1.412184 3.65425 1.683871 3.268502 9.158094 3.885426 1.078247 1.916539 2.257042 3.086663 2.428989 4.302077 1.017197 1.496228 2.728147 1.456367 3.165423 1.625016 3.787775 1.511236 2.889619 3.714098 1.428766 1.608719 2.338981 2.19297 2.733961 2.112942 4.284781 4.914846 1.335171 2.707885 2.071621 1.77362 3.333669 2.549229 7.328585 1.23506 2.093728 6.40252 5.013506 2.62867 4.612013 1.362361 12.31408 2.366173 2.663166 2.057551 3.003149 3.44206 3.264145 2.124048 3.283073 1.417191 2.901348 3.775657 3.824628 3.00863 1.499146 3.550417 1.429711 2.013278 3.180832 2.920138 1.365628 3.680904 4.106184 1.371126 2.360894 1.409461 4.670979 5.942453 13.40516 3.323777 1.941318 38.63382 4.205999 1.887672 74.93284 2.415746 12.52027 3.447398 2.061479 2.397158 2.216526 3.014544 4.757869 1.342021 2.280726 4.311704 3.517743 2.224732 4.737271 4.598633 10.7734 2.530483 2.356014 1.710786 1.59462 3.720761 3.603935 1.954949 11.17743 2.420031 3.633588 1.879826 1.746274 1.359674 4.814226 2.066649 3.449815 1.367153 4.057232 5.351572 41.56078 2.711759 3.683591 2.364228 1.998489 2.898189 4.114221 3.920583 3.418023 3.595295 4.223105 3.298692 1.52589 3.882469 4.822725 3.980093 1.480344 1.642188 2.406874 1.951096 4.81306 75.83711 1.98326 3.052896 3.431899 2.247888 1.777891 4.212969 2.38389 1.174765 2.468121 2.41406 1.601613 2.671952 5.16537 74.4853 3.44213 4.210973 5.582321 1.52639 2.337192 4.353009 3.92381 4.076896 3.185559 3.218324 2.248461 1.320353 4.581084 3.420995 3.785741 3.185148 1.049275 3.972206 2.754389 3.281759 3.545667 4.651111 0.4888511 5.129348 2.196173 3.638443 1.460989 4.114041 3.60226 3.075083 3.416883 7.766945 1.469676 2.495058 1.599157 1.882839 4.669973 3.131056 2.954338 4.770002 2.936541 3.141079 2.760547 3.917089 5.360349 2.708906 4.089234 4.109876 1.303719 3.488385 5.222313 1.581156 3.063733 3.526485 1.670827 2.517983 4.813609 1.33431 3.532768 11.68742 2.732135 4.567279 3.656869 3.21657 3.824035 5.501483 2.147431 1.802647 1.427282 1.431104 80.78249 5.199042 2.400594 2.227715 2.154173 2.498646 3.990099 1.377249 1.039538 4.959643 3.72327 2.930231 12.72027 3.448984 3.733096 0.8411587 3.238974 3.566512 0.9857892 1.96719 4.156005 1.109082 5.140528 3.348814 73.67858 8.521552 2.002424 4.926727 2.475912 1.697543 3.405916 1.989548 12.46242 1.604549 2.78815 3.282813 2.343141 5.171785 13.1874 3.094064 2.420081 4.261228 1.942597 1.470475 2.944834 4.838074 0.8359506 79.5022 1.921517 1.662603 4.277238 3.137605 1.866813 3.714925 2.228721 3.836815 3.463542 5.466382 1.415742 5.509925 2.817433 2.194519 4.195479 1.77766 3.149594 3.590254 1.730453 2.810886 1.439741 2.25165 0.6134004 3.616072 2.037586 2.027681 4.5764 4.137106 0.9101607 2.568174 3.41737 0.8462722 4.652536 3.758509 1.979326 1.879796 5.887574 2.295491 3.54912 5.148539 1.691473 2.518114 2.122283 1.427782 4.471399 2.174948 2.905705 3.576942 3.340213 3.761404 3.043936 0.2936314 3.880767 1.907006 0.9999742 3.341189 4.901691 2.688793 3.418308 2.660916 4.029448 2.737563 1.378495 1.94232 2.910711 2.264236 1.705325 2.353935 4.086937 0.4028711 2.397343 1.860806 2.783998 2.89728 1.999648 3.283706 2.02332 1.738794 2.5283 2.375054 3.329108 3.99123 3.245676 11.92267 1.305448 2.897458 1.365645 1.408209 4.212907 1.073058 4.806272 2.46463 5.494204 3.571889 1.532577 3.592253 1.245712 4.730467 1.6025 1.267368 1.105319 1.28247 1.252293 100 1.210021 3.906467 3.994694 2.12084 3.390819 4.006547 11.86874 3.726109 3.850752 5.27627 3.997805 4.052353 2.317061 2.014619 1.503734 1.723688 7.722592 4.722265 2.069143 1.353692 2.880812 3.157598 3.847759 2.903526 3.445016 3.594779 3.061358 4.099067 4.205065 3.619509 4.164151 1.14763 4.693578 1.34991 1.798278 3.029663 2.166084 1.920023 5.058295 2.524361 3.640375 3.235618 3.362669 4.367536 3.032271 4.629874 56.79101 2.922774 3.135514 11.75418 88.12235 2.755702 2.126474 2.904087 1.97117 3.706811 1.361321 1.823267 1.040129 1.625826 4.245179 2.253219 4.97873 3.787918 3.619124 1.57792 4.076581 4.745222 3.986851 3.080794 4.434233 11.02779 2.383229 2.663558 3.394175 4.127947 3.526479 2.66431 3.378481 1.786286 3.659768 1.563817 2.010543 1.244777 3.122537 2.606138 64.4402 2.155324 2.166933 2.245258 2.0628 1.512285 5.518936 4.056872 2.561714 4.836643 7.470286 1.273303 1.688565 3.914934 2.597411 3.114593 4.939273 2.304767 1.522986 2.061912 2.073993 2.422219 81.44039 1.7258 3.398553 1.402244 4.076795 1.387793 5.330124 3.704264 1.896266 3.683677 2.485999 1.680713 2.400282 1.87185 4.755438 1.620933 3.472601 1.743438 1.312821 2.098074 5.321096 2.014168 0.9254884 28.07937 3.52677 5.392039 0.9120283 3.795139 1.878427 1.681977 1.735413 1.36816 2.912775 55.86867 3.228818 3.822062 2.626565 14.64349 1.529282 4.773042 3.171813 2.252573 82.01428 1.676333 4.01969 1.483221 1.295178 1.384699 1.657494 7.630896 4.339982 2.576273 1.496761 3.013972 3.601721 3.137826 0.6385313 1.013305 2.985333 3.398379 3.556038 1.126848 2.654378 2.965163 3.235696 3.228174 2.188231 2.754791 5.054677 3.239217 2.225843 4.034227 1.803534 4.885404 1.505494 4.065545 0.856717 1.919266 3.332538 2.922639 2.83728 2.502161 1.007999 1.942107 3.041255 2.652591 5.299572 0.9542443 3.235518 3.641067 1.160726 4.68638 3.311962 1.476038 1.252281 4.206053 3.317188 4.635427 4.456912 0.5204379 0.9081363 2.372443 4.301932 4.659105 0dc05a1f-6c29-456a-a603-76005d1e798d NA A203005 101 True False False 1 5.098298 3.501301 7.590537 0.1951259 0.3050871 0.4418911 0.2569431 1.599724 0.2410971 3.347987 4.126767 3.419208 0.4940045 0.3332762 4.882793 0.5427989 3.128194 1.110208 7.101158 0.5103297 1.573951 0.6557593 0.313012 2.912475 1.974901 0.4596694 0.1482412 1.052563 0.8570676 3.000574 2.13573 2.054718 0.2340769 70.58168 1.133099 0.415531 1.480675 0.2829385 0.2488837 3.886419 1.492643 0.3112241 0.3827125 1.090337 1.155132 3.579798 4.414703 6.287378 0.3198254 0.3671382 0.1209017 0.9428234 50.67942 7.440094 2.807274 0.7341086 1.500793 4.977242 0.2159593 0.2792148 0.4069684 0.9758217 20.40192 11.22493 0.5913507 0.1935998 27.40291 1.257207 4.795753 8.735006 57.91966 7.505819 4.387641 1.163498 0.8525391 37.26337 0.2837972 1.999514 77.95897 4.869672 1.146145 4.14664 0.6943253 1.463812 2.522537 57.2754 1.739479 1.956766 2.900507 0.7707817 0.5010974 5.546484 31.96577 0.1873549 8.523438 0.2366942 93.79292 2.28088 4.98428 0.5463709 0.3625953 3.877467 0.3256924 4.458863 20.03592 2.428307 1.228583 0.2096266 47.42149 5.436544 14.14465 21.64496 0.4761991 0.3054515 0.7790396 8.736999 4.41873 1.867468 0.6275824 1.219145 0.1351498 0.3096493 1.338415 0.7584849 0.7128094 18.66267 0.4618675 0.2247232 0.2150901 5.929498 0.2215041 3.222127 0.6825176 1.157025 3.344624 1.454849 4.521749 13.68626 41.06275 1.768288 1.16717 30.04239 0.10978 1.219254 35.42056 2.174855 41.65334 12.12298 0.2991376 1.75867 1.192181 2.222049 1.343225 0.5856446 0.3832066 1.120726 0.2806027 7.014608 0.5795503 2.785045 0.4529427 2.324697 0.756609 59.84767 1.0527 2.320058 0.1863309 7.052633 3.128593 20.22297 0.1472318 0.931949 0.2977608 2.081482 3.529865 0.1517272 4.822909 1.42781 3.285184 100 1.375952 1.168869 0.4814933 4.352476 1.5741 0.2491293 0.4582899 8.7691 0.648333 21.04311 5.003401 0.2974264 0.4018215 0.8358384 6.236179 0.6134412 0.3105347 9.753327 32.5811 4.155858 19.77464 1.635249 8.977694 3.295362 0.7241598 7.463483 1.691674 0.08274341 0.2325046 8.213928 0.3506278 0.238973 7.968556 2.017539 0.2700562 0.2064396 0.6510016 1.817669 0.08988203 0.3808393 0.9959004 1.273307 0.4285586 0.1540024 0.2456478 0.4835323 0.4447154 1.184739 5.086021 2.168073 0.2250799 0.7332596 0.4479319 7.34622 1.460706 0.8060402 4.883173 1.072779 31.71596 3.538832 19.40609 21.15976 0.6266414 1.964518 0.381063 4.345742 34.5095 6.577557 15.114 0.3728168 19.84086 1.513206 0.1152597 0.7316076 4.094117 1.670647 0.1960267 0.2415803 5.071792 2.081922 10.63254 5.807904 2.405181 3.063015 2.436352 0.221922 0.3193134 0.3025368 2.79745 0.7597094 0.425436 0.2419928 1.669651 0.1676856 1.01939 31.13643 0.1947402 0.4145735 0.3288136 7.726601 1.035152 0.4587039 0.1752406 0.2242924 0.7551908 30.04124 0.2232447 1.856696 49.72035 0.4733737 0.5044053 2.986191 0.9986196 1.515091 6.312074 33.13127 0.7805122 0.5192813 0.2411977 0.2194006 0.5735376 3.431735 12.46254 3.408575 3.552453 0.9169635 4.247476 2.405912 9.002124 6.514031 0.7856941 0.1391193 1.433739 0.1338433 1.56495 33.47944 0.2752132 4.805594 1.764522 0.5074787 2.504632 10.01269 0.2008757 1.196153 0.3750835 2.586347 3.675005 1.195099 0.3605509 0.3055795 2.02493 19.70257 5.399115 0.3258356 1.066007 0.6212689 0.2819051 0.3461007 34.01831 6.959092 0.7178795 4.347268 0.5336487 3.957912 5.889159 15.74071 23.08859 0.3067909 5.14863 17.67386 556ea0ef-8989-41ae-8023-7703dac7160c D116201 A116012 101 True False False 1 4.777102 0.9304247 4.976262 4.37902 4.373478 3.186602 6.01329 3.409443 5.579738 4.988553 6.79847 2.763332 4.982136 2.280693 3.254243 2.145663 2.397732 4.297792 5.684826 4.528194 2.714179 5.019592 3.833113 3.495522 3.949173 1.63782 5.889013 2.390052 2.573105 7.768511 6.390127 1.112111 3.657488 4.921241 2.389038 4.088598 3.267144 2.258076 4.195345 4.737837 7.237791 4.376986 2.995783 4.702836 1.487027 13.0891 1.159141 4.664159 2.20856 1.704303 4.800932 5.296949 2.570183 5.467662 3.102975 4.529584 4.468442 4.417343 3.083484 1.930583 5.115339 2.73619 4.537181 4.395027 4.634673 2.173238 3.396096 4.777346 1.715553 2.422348 1.486998 6.337062 2.766947 7.101191 5.591328 3.272663 17.25973 5.209105 3.686724 90.37829 4.088871 14.8916 4.756441 4.808121 2.590787 5.976185 4.277645 7.195761 2.839456 1.9769 2.99907 4.120851 2.746186 3.180513 4.249208 15.41796 3.986174 2.890099 1.599752 1.962761 4.52446 4.306365 2.772159 3.81264 2.57022 3.712078 4.825951 3.622353 1.351982 6.942645 5.409414 4.91159 3.797423 3.037409 7.648011 59.00528 3.876862 3.345042 4.760041 4.941504 3.085527 5.088617 5.391407 4.136982 4.253939 5.382877 2.938911 4.620359 5.205279 6.948256 1.576843 2.945266 3.555979 3.037253 2.722889 6.163882 22.84453 4.185649 2.486773 3.998225 4.87149 3.530808 5.334928 1.873354 2.5655 2.455436 1.818491 2.651244 4.497147 6.786096 21.23864 6.622937 6.341144 7.157612 1.633645 2.607704 4.973119 4.684777 5.187492 4.518518 5.050776 5.132488 4.286496 5.790559 4.447232 4.667683 7.498175 2.248414 4.59446 4.646534 2.191188 5.12495 6.330673 2.942314 6.568426 5.432956 3.815724 3.373343 5.18987 4.639202 6.088657 4.075709 9.580169 1.934429 4.505232 3.011481 3.570136 2.006806 4.281874 2.396565 5.236486 4.107625 6.197469 6.702217 5.35157 10.72407 5.489409 6.396215 5.925691 3.891991 4.391983 7.566888 1.733078 4.472461 2.449964 2.110894 3.763074 6.011138 2.670338 6.611586 1.825541 5.189288 3.847792 5.610032 6.461926 5.100791 6.463302 4.559083 2.64243 2.572721 1.611041 92.42287 2.970581 3.428781 4.155411 2.692563 3.944832 5.322074 0.8458305 0.8744243 6.133954 1.947613 6.456116 2.802479 5.741582 5.46441 2.8533 5.977434 4.196898 2.974802 5.647958 5.790083 3.543802 5.617953 4.494412 94.64377 10.54928 3.566082 4.99109 4.471492 2.611777 4.8161 2.559033 13.99637 4.406576 5.223172 1.057546 4.864863 6.381884 6.475697 5.42827 4.77063 6.687954 2.109967 1.848693 3.108032 5.769002 1.324631 100 6.077551 4.626565 4.976964 4.34934 2.259002 6.064464 5.666966 4.140985 4.704157 5.244971 0.8672982 9.164551 5.664861 4.649279 5.371402 3.447973 4.277416 3.777924 1.875971 4.809195 2.862329 1.24845 3.441894 4.69218 4.962124 1.899537 5.730659 5.398151 2.958021 5.078849 4.649985 1.932724 6.29752 4.615525 1.125787 3.886738 12.74932 2.71074 5.486717 6.787436 4.26568 7.497206 5.069217 1.77649 5.932064 3.842401 6.250239 5.254247 5.830613 5.331755 4.486748 2.381338 4.395313 3.603709 6.025555 4.710165 7.419479 4.890638 5.623489 2.447397 5.953826 5.019619 0.5994135 3.823622 2.396048 5.06418 1.83822 4.61698 4.92607 2.491692 4.027261 1.970561 5.418796 3.759857 9.012513 5.180502 4.055391 6.048226 5.129347 0.5860691 1.165684 4.839296 4.543339 13.52777 3.492283 2.887955 3.159148 4.182172 4.490158 3.06638 6.025043 4.359429 5.883071 6.041385 1.768351 6.091701 2.76356 8.406478 2.745363 2.725871 4.105781 1.681071 4.09946 35.32159 3.264112 4.714458 3.073326 3.546617 4.556136 5.293561 14.91613 5.024355 4.620879 4.680913 3.419612 5.155408 5.648808 2.974235 0.568283 4.537587 9.545315 5.876305 4.578054 2.839327 4.569019 6.113093 8.206256 6.08989 5.249769 4.841115 3.65806 5.168535 3.806604 5.431245 5.888848 3.058354 5.69381 1.085718 1.855427 3.585242 2.816108 3.343581 6.980083 4.444659 6.099855 4.221736 3.158463 3.773304 3.872519 1.416323 28.59062 2.289058 4.180221 3.315472 33.99231 2.986081 3.669716 2.855251 3.953481 6.675266 1.519633 2.193238 3.243677 3.504609 6.098528 4.493266 7.149695 2.785708 5.264908 5.616188 7.244088 5.198951 7.764767 5.164371 3.265488 2.39717 4.795749 1.813564 5.487011 5.500832 5.491964 2.689107 5.535065 3.878182 4.019971 0.5102468 2.387586 4.02229 4.817074 5.711576 17.31424 6.199632 3.502058 3.147406 3.793707 1.617358 7.800121 5.025954 6.134208 5.268607 10.72397 2.171152 2.004993 5.670524 3.379641 4.634377 7.569655 2.331779 2.731516 2.539679 3.314796 2.271249 99.23412 1.983506 6.294077 1.663025 5.504707 1.4741 6.374701 4.685728 4.810042 5.820818 2.243274 3.33198 3.95703 2.80448 6.072932 3.296066 4.716444 4.022326 4.180096 2.313732 7.207232 5.171583 1.975864 44.60186 4.976453 5.383084 2.942727 2.630153 3.445975 3.662585 2.676172 2.143571 3.901379 9.089878 3.509889 2.906673 2.556185 14.81818 3.5462 6.266254 6.280247 3.178483 18.73333 2.432908 5.199359 1.566891 0.8423617 1.909537 0.3581337 2.073105 4.704931 3.082122 3.458567 6.583604 4.138561 5.33658 4.310498 3.306417 3.525427 5.196248 6.210373 3.058234 3.776573 3.897042 3.154355 4.381984 5.064611 2.413121 6.206205 4.422359 2.541872 5.292011 1.369983 5.385878 1.730951 4.973405 3.347968 4.222499 5.459684 2.411166 4.442516 2.963648 1.77711 1.035973 2.710503 4.893967 3.419824 2.797343 5.533819 5.162505 2.371808 7.45243 4.944368 5.027127 2.429007 6.158171 3.729045 9.724153 6.204788 3.249106 4.994916 3.271034 7.292729 5.235063 15118487-024f-412c-9995-24e8e6ca72ef Glutaric acid, 2-oxo- M000571 101 no C5H6O5 InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) 328-50-7 ChEBI:30915 C00026 2-Oxoglutarate 1cfd4b4b-db79-44cc-a47e-7806308fdda9 Glutaric acid, 2-oxo- (1MEOX) (2TMS) MP A158004 101 C12H25NO5Si2 60022-87-9 True False False 1 0.5433212 0.05038225 0.1866994 0.1708386 0.04586754 0.05630249 0.4872043 0.05877458 0.02195808 0.110487 0.04156239 0.07592476 0.06789097 0.1026527 0.05638222 0.04083068 0.04797394 0.07970587 0.1410141 0.08034471 0.03069066 0.03306578 90.93579 0.03620155 87.94301 0.08822526 0.3840711 0.3958236 0.1615199 0.03477614 0.0756259 0.09247343 0.05663604 0.4217932 0.05424563 0.02347988 0.06088376 0.1127374 0.1900743 0.04616277 0.09827355 0.1842492 0.05075848 0.1545677 0.06566916 80.40208 0.03551498 0.5617468 0.1971596 0.04773866 0.1121957 0.1553113 0.05702776 0.0575074 91.55659 0.0372152 0.09746959 0.04706553 0.1347344 0.03469348 0.04561501 0.04813554 0.3124889 0.1483666 0.04529471 0.04484652 0.5757461 0.06092061 0.05647477 0.06540146 0.09826302 0.06263616 0.1143897 0.2197153 0.06322963 0.05103007 96.52085 0.06566582 0.04385165 0.269974 0.2326414 0.05647748 0.07042966 0.2214928 87.38567 0.06499891 0.5174892 0.04594588 0.09061304 0.08766931 0.05464919 0.09279787 0.03547947 0.1518064 0.06036623 90.25297 0.05507625 0.06374896 0.04476232 0.04954571 0.07946962 0.1344201 0.3652754 0.0416074 0.1255572 0.06486317 0.05368922 0.05235785 0.3140732 0.1175393 0.1050188 0.2267154 0.03882562 0.06228396 0.06583661 0.2117939 0.2192326 0.07716414 0.09749319 0.05177597 0.06125486 0.2241569 0.03515579 0.2486302 0.05922879 0.03941457 0.09113534 0.05696816 0.04197184 0.02533208 0.05312433 100 0.04073147 0.1281125 0.04382576 0.2056256 0.1045963 0.2723449 0.05568172 0.05242119 0.05303053 0.0848269 0.2898123 0.07590265 0.07718065 0.06139257 0.0606782 68.94247 0.1993782 67.44803 0.06490688 0.1622046 0.05283206 0.01917104 0.128165 0.04860105 0.07590069 0.04006479 0.07474725 0.06892984 0.04181764 0.2118739 92.65096 0.05361165 0.06379331 0.1664399 0.07769979 0.07799433 0.02704881 0.071344 93.02132 0.06699997 0.0269936 0.07240956 0.1988125 0.1588857 0.04542535 0.2810921 0.04707735 0.1011334 0.07435799 0.04449056 81.61806 0.3445228 0.05693347 0.05363688 85.57777 0.09201026 0.04858994 0.0580224 0.1389162 0.02643239 0.0539784 0.0429678 0.05216939 0.08715262 0.03922294 0.05747645 0.252302 0.1275436 0.1888674 0.0877541 0.2477959 0.05796636 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 False False False 1 72.57256 10.27598 1.751698 3.457717 0.7521662 67.85371 0.5072997 1.498076 63.98409 0.7881745 2.842417 31.75397 9.134477 17.26098 0.7571043 4.043183 14.65833 2.038292 38.14666 0.2836344 16.40852 0.716093 4.811078 1.703946 0.6166279 8.415829 2.309436 8.160935 2.166731 2.940649 0.8218654 11.10003 4.127639 0.8948901 13.90156 2.628111 2.00006 18.90115 0.7125281 3.504457 71.99889 2.912778 0.5115036 18.29369 68.65483 4.965104 2.006502 33.64736 0.9063359 0.848591 3.469074 3.394708 1.392864 15.88416 1.047342 1.861245 2.637623 3.328179 26.29663 2.540439 21.11609 0.8838112 0.8469328 1.481648 32.72822 0.863126 0.740055 18.67482 17.82976 17.89431 1.08343 72.40759 2.796713 1.226723 19.94311 3.055908 6.371959 15.22415 1.010988 73.64201 1.521232 1.882376 2.661044 2.192521 2.156028 1.267868 19.74335 32.91018 0.3408965 11.46146 5.176991 0.5754764 1.789021 0.58494 18.57985 27.91658 1.898356 1.048095 3.60299 69.73631 16.97869 9.183709 1.251316 0.6809389 17.12787 0.9376898 1.082889 2.422595 4.292603 1.218362 16.10088 3.205881 1.697785 2.101077 0.9829082 6.244799 1.424617 1.223665 3.24141 6.428595 0.67943 46.63921 0.7194394 0.8582841 0.9315864 12.76532 0.4656751 4.725019 45.61585 0.5388879 19.38215 3.540666 0.8637807 1.997868 21.82088 3.314682 1.856496 22.10105 2.944746 30.82803 1.55383 27.68532 1.140329 1.388629 6.687665 0.8246667 1.428084 2.071562 21.67108 35.42823 1.066129 1.45765 2.609905 1.236716 2.962801 2.514831 33.56361 3.526532 1.595005 1.784567 2.899502 7.36178 1.67118 0.3300637 1.408458 1.872055 4.499145 0.6355602 1.149937 0.6660935 2.330801 3.412462 0.829043 1.684892 12.61098 28.43038 19.64863 1.415526 5.572894 0.9056013 2.485583 12.02922 4.68154 1.204599 0.788294 1.336124 1.092046 1.748478 2.556386 0.4787961 1.519618 1.907323 16.54051 0.3106139 26.48428 2.098625 27.20024 3.046466 10.66326 1.637644 0.5317684 73.94123 2.254142 0.7492938 3.131997 2.298579 0.8792232 0.661997 64.92382 0.7166871 32.57923 21.53205 17.27246 2.671967 0.7152272 2.925593 13.81718 5.032447 0.7070067 5.755711 7.531252 0.6569495 1.787959 1.065277 68.05058 0.6350021 1.829284 7.961062 0.7058942 1.261036 17.4556 0.7643692 4.173897 0.3953352 1.13506 0.9538836 17.80545 0.7260227 2.953305 1.181991 5.599611 3.332841 33.90768 69.10452 1.147236 0.4401883 1.604151 1.266677 77.57452 1.267587 2.242264 1.18388 33.63568 21.26895 4.794407 7.494079 21.91309 14.81947 0.6259184 1.69493 3.091374 2.086585 31.0906 0.4577268 0.9556853 3.358505 1.402185 0.6412281 4.090848 2.12001 0.8811792 2.142543 2.463068 19.94126 0.531907 0.8221007 33.03938 1.840191 4.247333 14.28367 15.14382 4.212537 1.018288 18.48032 4.796323 4.724445 7.848381 0.9806767 2.506558 22.77709 1.691241 2.600909 0.4846597 1.910169 3.807201 0.5617391 0.8786905 1.526873 6.398603 1.748425 26.45603 1.917348 1.349113 2.287288 2.685228 1.10973 4.772388 1.015134 1.483238 1.890278 1.083673 42.49177 2.479274 1.278005 0.8881637 0.5887968 4.130777 0.7075194 1.434005 3.054045 61.97975 15.45072 1.606574 25.31388 3.959281 1.525293 7.301019 2.130054 21.31536 0.6783422 0.8403331 68.18771 2.216349 0.8393833 0.6045424 0.9825304 12.48408 0.6857339 2.225826 70.31731 0.8637097 10.91576 2.361002 0.6471478 2.409779 2.027481 4.851456 3.111004 0.2545162 1.359746 22.74867 2.28844 15.68718 0.8360326 0.6263381 29.51834 0.9730722 17.74238 0.5119044 15.9543 4.206754 1.525643 1.277539 0.6179501 11.80497 2.877573 70.49851 1.020456 1.463643 0.6967534 1.186417 1.533961 0.9410613 22.63482 1.585593 6.421177 0.2286078 1.803912 0.7370735 17.11004 2.126877 1.767539 0.9923813 0.9411753 2.483152 0.4283298 4.055948 2.281409 1.688521 0.8414004 2.869507 18.56587 1.175945 13.50926 30.40846 8.303779 34.78255 32.38774 1.007782 1.215367 0.7993029 0.5552278 0.8464672 3.863546 0.7910478 14.13348 47.97135 0.4509709 100 12.476 31.12668 30.07296 3.460521 0.6655796 3.001327 18.2134 35.14003 1.526545 1.84117 2.571129 1.555824 1.362946 2.209169 0.5429106 0.6716058 2.389519 1.29284 0.759855 0.9649438 71.95547 0.5382715 1.796727 2.51734 0.4869221 0.806282 23.77766 1.161248 3.395502 2.819859 0.5986133 3.948783 0.6247851 1.625475 73.35723 13.45666 1.481404 36.21027 5.567791 2.221313 24.83111 1.135181 1.253821 0.9025837 0.4759373 14.12816 30.6444 0.6358818 9.41129 14.92539 1.019125 1.793894 25.01523 25.8079 11.54758 13.0057 16.62796 29.37901 0.4714161 20.10845 1.831041 16.05876 1.096325 1.78108 1.290456 2.018703 1.176745 27.6026 3.595247 14.92147 5.124182 18.25362 0.8935751 1.447042 30.61587 34.40571 1.566123 5.369944 0.6681997 35.12225 2.313074 1.5093 4.004786 0.9175656 0.5439836 7.538486 2.823908 14.82283 0.4834279 10.60122 2.517711 1.027109 0.4336148 23.93838 14.45242 0.683457 2.721509 17.4307 15.64407 13.96189 2.558107 15.84246 8.723311 23.79492 0.08473396 1.051724 4.471782 1.303857 0.2710298 2.282728 1.400968 35.71492 26.89367 18.6482 1.521106 0.4374552 8.988131 5.11185 0.5771735 1.656442 2.978113 0.4382795 0.8443641 7.626576 22.51811 0.3842803 30.6447 2.021186 21.33465 2.00611 1.411244 1.219308 2.257312 2.244792 0.6404897 17.57918 25.34531 24.20815 3.078267 0.8491389 3.998555 1.02682 2.302467 30.51721 1.450384 1.284764 3.016148 15.64649 1.613446 0.6122794 0.7655768 0.9578173 1.523141 1.411546 13.74308 2.03334 1.07734 0be368dc-6de6-4927-aecf-e4bb2968a4a0 Benzoic acid Acid (Aromatic) M000347 101 no C7H6O2 InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) 65-85-0 ChEBI:30746 C00180 benzoate 17b178c8-9728-450b-a13a-7ccc5fc301c9 Benzoic acid, (1TMS) A128003 101 C10H14O2Si True False False 1 3.406067 0.3137934 1.805425 2.462354 0.7051255 8.315872 1.7361 1.358152 2.299823 1.646145 1.960466 1.254374 2.550843 3.079606 4.203043 0.5952705 0.5155367 1.647952 1.685049 1.791707 1.128678 1.417075 0.7093047 1.78836 1.933742 0.6095834 2.25184 1.012071 0.9151301 1.991595 2.78599 0.2788864 1.073819 1.442991 0.6491723 2.644451 1.229816 2.065239 2.548164 1.453699 3.339672 8.961154 0.5576807 1.010043 0.3260481 4.531685 1.092136 1.847534 0.4784681 0.818922 1.610202 1.617247 1.853416 1.643353 0.8498456 1.129622 1.244693 2.448442 1.155619 0.4096866 1.805043 1.111706 1.331816 1.357497 1.156677 0.6489037 2.06021 1.780774 0.3412048 1.350736 0.2721435 2.45177 1.16001 3.092788 2.254404 1.034456 81.73736 1.750041 0.6957142 57.25928 1.117753 4.581751 1.317641 3.188396 1.085889 2.005515 1.504682 1.997586 0.9720731 0.7509695 1.263684 1.48046 1.727346 1.504428 0.9743053 3.713214 1.38997 1.106748 0.8677459 0.3430418 1.672432 0.9168137 0.8339812 3.390084 1.126465 0.8611299 1.338459 1.128052 0.2878236 2.019994 2.239079 1.695768 0.9498289 1.844607 1.20213 13.35491 0.9927567 0.888345 1.524325 1.15812 1.279039 4.046834 1.681972 0.7330135 1.823662 1.449809 1.994514 1.96681 1.106129 2.682847 1.057627 2.134605 1.548706 1.041865 0.9129899 1.025394 89.67071 5.251648 0.7217517 1.379152 1.066649 1.183767 2.227271 1.324623 1.23114 1.347065 0.8758612 1.330036 1.316548 3.453817 37.73706 1.674953 2.328484 3.220334 0.2765003 1.088384 0.8742564 0.8523832 1.665825 1.102724 1.53277 0.8389047 1.640958 2.233343 1.589535 1.738072 4.397856 0.663612 1.415427 1.462443 1.337774 1.36554 3.202936 1.248671 2.060948 1.105668 1.796964 1.106334 2.584321 0.9922214 1.977583 1.412476 3.506172 1.181217 0.9039458 1.215511 1.32711 2.478305 1.135444 0.7291728 3.007597 1.492172 1.595484 3.450635 1.755096 3.020038 1.981638 1.533058 1.868425 2.154321 1.891802 2.232359 0.3953781 1.56642 1.765712 0.4415646 1.715622 2.344341 1.789122 1.436467 3.156286 1.531043 2.341627 1.896781 2.220632 1.719292 2.105772 2.707217 0.7587966 0.8999346 0.3177221 58.7057 1.470887 0.6819529 1.024481 0.6063365 0.6937116 1.875883 0.2982507 0.4158001 0.8059735 1.616298 2.609176 7.987386 1.132197 1.888485 0.8786198 1.54574 1.69365 1.025261 1.870255 1.153928 0.891424 1.599894 1.981032 53.24544 4.398161 1.230312 2.356491 1.229063 0.8373632 1.768274 0.6329949 4.274318 1.467762 1.574636 0.7932179 1.798392 2.450907 3.164137 1.813395 1.457915 1.860384 0.5193265 0.3013937 0.599702 9.986694 0.338142 55.88286 1.244466 2.039179 2.676189 1.048522 0.446928 1.100631 2.022818 0.7399568 1.964971 2.106337 0.3213854 1.828313 1.584342 1.980361 1.817545 1.524072 1.376364 0.9372244 0.5873628 1.809475 0.782981 0.7471293 1.439557 1.765885 1.151872 0.6010279 2.061924 2.216751 0.7222631 2.762122 1.219847 1.113041 1.812736 1.730922 2.37437 1.600028 4.536077 0.6960973 1.52231 2.58429 2.106312 1.65636 1.791853 0.9270302 2.279533 1.505657 1.992756 9.47737 1.599064 1.881248 1.983421 0.8760922 0.7737779 0.8322914 3.222178 1.599274 1.609978 1.023636 1.981537 0.9405611 2.000534 1.253997 0.3415532 1.583869 0.9776586 2.216467 0.3066741 0.8924835 1.703428 1.101312 1.113142 0.5757949 1.546121 1.154109 6.31889 1.46699 1.271952 1.263965 1.457253 0.7081857 0.5360308 1.785863 1.611919 5.560435 1.79798 1.868703 1.133048 1.320064 2.648543 1.059479 3.155139 1.42253 1.925086 1.988716 0.3459238 1.220611 0.7767499 2.27666 0.7770086 1.126453 1.333933 0.8625795 1.567836 100 2.006125 2.63252 1.818884 1.377459 1.86766 2.669141 4.120491 1.939363 1.760432 2.001212 1.04546 1.119319 2.167053 1.000342 0.2859606 1.298707 3.816858 1.019534 1.775086 1.137277 1.196718 1.99172 1.01644 1.22618 1.383938 1.985615 0.6171818 1.873652 1.709258 2.595321 1.502663 0.7783129 2.414129 0.2981985 0.4600453 1.352209 1.198669 1.072181 3.623554 1.096697 1.532395 1.319705 1.460968 2.34976 0.9562988 2.505998 30.62818 0.9953129 1.263588 4.072391 68.54601 1.591832 0.7939695 0.8311146 1.539172 2.500385 0.3672065 0.673519 0.5762715 0.8793126 2.201237 1.934588 4.918218 1.706925 1.636016 1.699462 1.962575 2.319997 2.12843 1.143442 0.7687898 9.010667 1.015707 0.6554165 1.778223 1.998222 1.703254 1.073737 1.421362 1.559844 1.468352 0.2810395 1.24366 1.184446 1.600179 2.587973 45.29025 3.300648 1.330342 1.756601 1.542563 0.3232578 2.820008 0.8787243 2.886374 0.9017054 2.565917 1.05154 0.4167345 1.353303 1.45 1.997888 3.244475 0.9074767 0.6604268 1.015273 1.28972 1.177778 64.88757 0.4038087 1.452211 0.2850851 1.502036 0.3292454 2.699061 1.834246 3.282391 1.606046 1.016698 1.05709 0.7110115 0.9200515 3.304731 1.574478 1.749749 1.286212 3.326365 0.5466297 3.429211 1.224287 2.278407 10.20918 1.912564 3.161918 0.6897793 2.321764 0.9012906 1.456526 1.710521 0.4966142 1.118562 32.01575 0.7122241 0.9322832 1.13268 5.144746 1.253577 2.412547 2.055389 1.188266 49.47112 1.436374 1.513588 0.5251461 0.2995518 1.182944 0.2574943 2.390729 1.691068 1.606641 4.809007 2.504354 1.648017 1.604752 1.732041 1.547775 1.719695 1.383585 1.54274 2.260672 1.006675 1.914804 1.626288 1.481708 1.615325 1.269945 1.172252 1.595352 1.415856 2.264019 0.9321022 2.110281 0.2773834 1.578698 0.8957803 1.921583 1.473868 1.479699 0.9016318 0.5345356 1.056216 0.4962633 1.575793 1.414681 2.327118 0.8681579 1.6559 2.155924 0.6864093 2.410175 1.029366 2.453779 1.317865 1.988218 1.309709 2.413686 2.23636 1.257923 5.900466 1.015153 5.923129 1.290058 c162c5a6-1147-4494-99c6-811939a21237 NA A255001 101 True False False 1 41.82077 61.36131 21.27468 29.25815 41.12058 40.36557 62.80945 38.60583 23.0741 32.20896 20.37636 19.54695 24.28852 30.15348 24.52676 22.9248 43.30441 26.93057 32.7733 42.30599 41.93539 42.54502 37.13422 46.93817 42.321 34.93196 52.85503 41.50837 31.71255 50.66311 47.91399 26.78202 31.55796 34.05135 55.39738 49.62818 41.98413 52.36241 39.83606 60.91654 45.24495 63.07825 43.87807 44.3091 33.01288 24.98952 18.05411 45.93822 49.42686 29.03126 32.56981 40.62359 60.90642 49.07384 46.20536 50.87076 28.42315 41.89194 42.60705 41.74401 46.04011 33.02225 25.79959 34.6932 44.65411 29.88896 73.21995 42.58562 29.4269 33.24863 38.4602 52.08016 24.38482 47.12524 51.22302 47.43648 29.87858 52.778 53.37617 45.29596 32.90694 46.64642 57.555 43.12805 75.53694 26.15342 28.31609 29.61538 19.60323 30.03407 45.43311 31.73566 47.96236 20.89185 64.31726 52.32682 52.8143 47.07607 43.15757 44.95193 48.36284 35.05746 42.23409 35.73583 78.41932 33.154 31.39056 31.6071 50.91383 27.04678 39.27954 48.22359 55.43171 44.69903 20.54534 23.15357 54.00804 43.66457 37.17133 33.45446 52.7646 77.20423 50.98814 62.61429 26.54145 39.71726 28.30546 52.82281 53.01719 67.34557 47.81685 36.75304 55.98415 33.67474 24.93589 27.4641 23.2335 40.47336 35.56256 69.9844 100 44.59203 53.3302 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 16.89711 1.196271 17.23273 20.16762 0.9143387 7.259722 14.55036 0.3887173 13.2963 1.037611 12.58391 10.4779 13.01799 6.658972 2.0047 1.054396 34.43058 47.41148 5.804585 4.604512 3.810794 5.220578 12.56977 5.592959 1.582185 1.838099 0.9958983 1.7921 0.5485473 23.50655 1.164201 1.336287 1.762417 0.5440026 38.39514 4.298412 0.6121943 0.7486899 3.68181 18.18435 55.95442 12.71222 11.97622 0.762693 4.239057 17.6553 1.606691 21.48188 11.58627 0.961842 2.564609 39.40633 30.39708 3.691221 8.878562 1.533557 30.54494 11.68975 6.768645 9.977798 18.95442 16.20241 0.8306651 14.80935 7.587337 6.415065 4.646922 1.174563 4.846285 2.53212 3.53379 3.614112 0.6137213 13.60987 0.9707436 0.6232809 3.846805 26.73757 5.701298 16.7379 1.612411 19.30734 0.7375489 16.78287 0.6091152 13.13988 1.298226 12.96511 7.50917 11.22717 0.1054794 0.4838822 36.77365 0.2163529 50.1203 38.15306 6.423597 0.4517409 0.5006232 9.825727 7.772229 12.04435 2.786338 13.67152 30.55349 33.07745 2.399216 0.4897026 3.78115 23.92094 2.568224 1.820352 2.371623 0.2474783 24.27012 36.51094 1.656172 1.283165 4.527796 7.533627 12.30235 14.4437 1.708895 9.87484 7.651095 3.339514 14.91733 15.1691 2.521317 1.442284 0.5296415 33.92278 1.772349 8.739834 1.805499 1.972999 3.973077 4.526566 1.452055 8.526644 63.08417 1.769298 12.451 2.077836 4.314216 3.338637 7.193545 5.256452 9.465445 15.05021 5.247484 0.8797873 1.717455 0.5344487 5.665661 8.239026 1.351785 20.35247 58.51507 2.432731 9.17084 4.254693 2.747486 45.67264 5.771409 8.416552 29.02573 1.159548 3.135323 0.3615072 0.1630465 2.045313 24.66684 0.323547 6.785798 0.7110136 1.35658 1.395898 34.29335 16.3636 8.696019 32.65358 30.87183 3.124284 7.968653 8.058596 3.172939 0.3539129 2.793682 52.44424 29.03466 0.4427657 6.626577 21.98559 6.737645 21.14165 16.18996 3.844321 1.658896 0.5898084 2.17316 13.29122 10.93158 0.7995765 0.1934929 7.960972 14.78302 28.75344 0.1683913 3.672537 9.654529 30.57554 1.011086 49.16746 56.67623 2.170423 6.557024 8.411491 0.3626491 5.05522 5.986989 17.55086 58.63755 8.717747 2.29937 38.00089 5.915813 2.004599 0.901079 0.8635705 1.724449 21.89896 1.746551 10.30528 2.473244 22.81026 0.7589419 0.8699074 13.22588 1.398437 1.149415 12.01522 1.258619 1.608843 2.891204 16.47527 0.4085537 8.341935 14.72768 3.466191 9.239244 7.168312 11.43375 16.94265 0.6676268 7.239154 0.2591615 19.82253 30.79232 14.66069 9.691656 14.93488 42.58444 11.56875 5.612747 18.32192 100 6.477482 17.6806 5.311912 19.89936 29.19122 2.972384 10.48504 4.394978 1.044182 3.272108 7.346142 2.96208 0.7712669 4.483127 0.9282842 26.2234 1.515841 14.70541 3.265478 3.576886 11.49609 2.768161 0.876232 58.69575 0.8451365 6.034641 9.119761 3.585134 52.46993 32.92738 0.9956763 1.09316 2.474822 1.042839 21.10113 21.91871 0.3487371 0.7494925 88.64188 10.10257 1.909289 15.64657 8.21826 4.805596 18.62769 33.06371 49.359 0.5635734 19.9917 2.229923 15.33869 4.379282 15.32556 1.617216 5.482267 1.871444 2.433643 4.174795 3.615858 0.9659415 2.821587 1.021492 2.629792 0.9760195 0.5866579 12.48493 62.74289 6.082759 7.955391 3.443274 7.293918 0.3733854 1.305998 23.48733 4.291535 0.4974306 6.73352 0.6418321 1.131716 3.428251 2.70243 1.186717 0.2500712 2.736919 2.263935 22.98148 2.196137 28.753 4.597737 3.527499 10.0756 0.4024087 42.43692 1.102523 6.387017 0.7847562 6.616081 1.499174 2.402873 16.42285 0.943635 5.505346 0.4514291 5.529099 7.909516 7.72369 0.4823076 14.80519 1.501026 0.4109474 2.802787 18.78068 18.07714 1.983044 1.30493 3.645354 1.557739 4.267488 13.40767 22.09004 0.3532948 7.069151 19.58036 27.90666 2.450946 2.2203 1.469396 1.196251 2.188498 7.797297 10.33644 11.15349 14.72409 23.48382 3.229956 13.83641 27.16353 2.156617 1.711115 1.649296 9.637629 26.18631 2.328357 2.976951 5.328009 1.946362 5.916257 2.736752 1.238044 2.203827 2.638123 0.5003648 5.429864 25.73236 3.131177 15.85085 4.507773 7.056643 44.47982 0.9529636 10.71132 24.3032 4.78633 11.82982 0.3261571 0.4043145 0.9279193 11.18809 0.6269917 1.420366 15.03592 0.8556392 0.8333827 22.3207 2.122873 3.212641 0.2312678 14.6735 1.498496 0.6376787 19.96404 18.08936 3.62343 11.53882 7.613239 21.83968 9.05056 0.1742334 14.8695 5.855743 6.75878 11.86053 6.620593 14.12326 15.46281 13.13212 24.49943 8.000832 1.502661 0.3140552 18.86833 12.13975 66.2162 10.25636 9.35796 2.525878 2.548939 5.843025 11.94791 0.2974413 8.407254 30.96452 2.826851 24.05225 19.79985 8.575493 4.01297 5.017059 1.223457 2.722239 56.34986 1.440806 1.073481 18.54182 3.015978 2.219275 6.852311 43.86076 47.25959 51.08205 6.326523 4.067739 6.460449 11.05535 12.53135 3.62864 0.2873759 48.98264 28.75397 3.609234 0.5453081 13.37622 0.9448432 11.01859 2.335894 1.607872 2.723794 3.611372 8.440213 6.175174 0.5731661 39.17053 4.033734 13.3169 23.75305 22.52689 6.838473 9.490999 38.00307 35.94912 0.911496 5.401478 0.07864928 0.274223 3.112164 2.096581 1.675071 0.9997824 2.564222 28.06582 39.89551 35.89793 4.813145 8.843347 5.375005 1.497056 5.711659 0.4915705 0.6828297 23.34065 5.109782 0.1317199 2.489244 1.634146 8.134335 1.788659 4.202078 17.7265 5.961196 38.40634 0.1865736 5.262928 8.709965 11.14107 11.14579 44.9139 2.229675 28.22039 0.1141059 1.465899 0.9540495 0.4621049 8.524654 11.84065 4.155261 1.028844 2.431188 17.36826 22.07578 0.8910914 2.977088 0.9909682 12.29782 0.1417275 5.962295 53.50808 34.01656 1.527271 150f8364-e67c-4913-831f-832187652123 NA A300001 101 True False False 1 5.549619 0.2518569 3.899752 0.1595381 14.6739 0.2779178 3.566187 1.935774 1.770587 0.3700294 1.136543 6.522303 3.888216 4.726218 0.8845136 0.5377518 0.4635153 6.574661 0.3458852 4.734999 3.668592 28.74042 0.3540425 19.11553 3.366595 1.831998 94.88096 0.1521019 15.54067 0.8613279 3.241928 0.2845433 3.98157 1.656711 77.93748 1.042679 0.2404857 5.506408 0.2334638 23.24774 4.026157 13.2894 6.963359 3.855748 0.2409286 0.1971472 4.202136 2.504824 6.079651 0.1829014 2.894935 67.5461 0.2811635 4.057949 3.898378 5.034047 15.67278 3.190377 0.2227621 0.3477323 0.9446882 0.3884425 0.539009 0.9561553 5.153169 3.914 0.913102 3.701033 0.3432958 2.050733 3.464194 9.673858 0.320969 6.273332 0.5377519 2.133225 32.17093 4.195908 5.150307 0.2510563 0.2063667 1.00935 0.6033921 0.1485244 1.888265 0.3804523 3.510227 0.3072915 0.1585993 3.773723 2.325013 87.06281 52.06076 0.3530215 4.476593 20.17554 0.3027498 4.870409 34.99411 6.389799 1.008132 3.814524 5.360856 0.1960902 0.5554671 0.622376 0.2372816 0.1636029 0.2803047 90.50628 3.319045 0.1998588 0.5123558 5.239334 81.7144 29.1446 0.4897894 49.38008 14.5424 73.96557 3.351685 2.367015 6.680183 0.8720903 92.45439 8.806135 0.5858672 1.590089 4.241221 2.759754 6.145882 5.274823 9.57024 0.5193745 10.70497 1.934819 18.37549 3.413471 54.77045 0.1484854 1.541111 0.5773125 0.2444445 5.987354 29.96955 0.5103772 0.5192554 4.736698 2.264107 0.4956108 10.53936 35.72166 0.2264064 4.587118 4.911339 5.352664 1.151805 5.224854 1.137695 0.3290194 4.50532 0.9710043 2.173281 0.445345 0.4246646 0.1401768 0.8673938 1.109182 8.873761 66.89069 0.7251259 4.509278 0.8796745 0.5300025 2.643221 0.2553254 13.76594 41.04161 2.00934 18.03651 1.049554 22.23756 100 0.5919564 0.2529008 3.109793 0.3682977 0.6332884 11.92082 1.848545 0.2875257 59.36644 7.089613 1.449361 63.08401 0.2021393 1.189954 0.2525339 9.049019 4.2817 1.93083 4.099652 54.48556 25.16409 0.2741522 13.95629 1.057671 2.176208 5.669098 0.2578845 7.120789 86.6734 0.3250074 0.4597445 0.1763489 2.214156 2.513744 13.30182 0.2335467 0.2356329 0.6266733 2.15525 2.756222 8.835811 5.848958 3.793805 0.0635808 13.50661 3.394487 0.552758 1.017273 0.6869804 0.1678135 5.306486 6.323066 35.69625 0.1076788 0.2683883 1.027357 0.365731 2.81517 4.342275 9.867438 0.7362306 9.573884 0.5095642 3.082731 1.509475 4.325665 3.699821 0.4689873 7a1c7e74-2392-4c09-b32b-842c27c44fbb NA176001 (classified unknown) A176001 101 C20H50O6Si5 True False False 1 100 3.683124 5.089466 6.232148 7.537985 26.50581 5.832591 2.812647 56.28677 3.585635 17.64552 22.34743 19.06711 20.1106 4.238829 2.067947 26.79623 5.062305 19.74353 5.961933 22.1966 9.096376 36.72028 8.282101 5.631376 3.879439 3.614183 4.153537 5.488655 10.16074 5.060387 4.05479 8.264298 6.716285 36.23031 6.016873 0.9578974 8.845496 6.357822 5.67831 29.63822 12.61387 5.347661 8.253561 40.7809 10.61945 6.120734 27.72153 7.223636 5.986789 6.40766 13.24876 7.232564 21.20843 8.142537 5.678641 18.08886 8.235289 20.75912 7.416795 23.06556 7.577212 16.82204 5.573315 25.25103 12.96823 5.092607 9.513316 8.549333 7.243606 4.496165 32.66911 3.263506 2.623352 7.794678 10.56474 6.126633 40.50568 6.797378 4.12614 6.838059 5.391868 9.576019 6.433756 31.99816 20.00104 4.676793 37.22176 45.09959 11.49755 5.253476 7.282372 14.21166 20.23806 9.610247 11.8295 9.025855 30.71844 36.48574 43.50014 5.637608 5.817905 7.352875 7.031987 4.397418 9.106194 10.73149 11.60354 21.6323 6.069201 5.838388 4.926919 9.534455 10.28612 8.136339 4.328278 10.79643 9.218753 12.34395 55.85315 3.451289 7.042507 4.763144 47.79327 5.029964 14.78239 24.19382 7.747664 10.82871 4.89301 36.47565 58.18584 7.515838 9.860723 29.56404 9.317953 21.13418 13.54632 20.33465 6.616046 10.30057 4.682196 3.87535 5.552362 11.58394 25.99517 5.719416 12.50069 7.430212 8.617499 6.12947 11.19447 18.36074 19.21811 11.022 12.51533 8.386859 4.041705 11.58218 3.683722 4.016975 11.1101 1.755477 7.997442 7.767732 6.415914 7.912581 4.003582 17.78909 7.74636 31.41225 26.24389 23.05325 10.74206 14.75842 8.781781 9.871231 62.48907 15.10104 5.253666 7.362581 8.082183 10.28798 9.406086 8.485383 4.492469 3.684295 3.98358 31.33835 6.038773 23.69082 7.99826 16.06618 5.168856 20.43098 0.4333729 13.02747 23.70956 5.097685 7.335525 7.094278 8.73735 2.905096 8.705489 63.19238 6.176518 19.43449 12.9776 7.861064 5.045395 9.951029 56.89312 14.56934 4.627206 1.930872 2.581203 6.64688 8.321814 3.488598 23.36685 5.873569 12.47214 3.156167 6.090123 4.240806 6.9326 3.988855 17.6926 2.854125 3.962055 6.501784 10.74626 36.18766 10.15735 14.21242 11.78984 26.36268 41.10862 7.105478 5.552199 7.882702 15.45211 33.21268 8.413434 9.475584 7.336112 24.92666 10.87718 13.53749 13.00863 15.12927 9.795835 5.848145 4.700011 9.271057 22.65666 4.024253 3.587579 3.672039 8.009669 5.968558 1.690476 12.77983 4.578019 4.491477 5.470439 29.61113 4.637164 3.429223 28.04371 4.17947 2.376052 57.43202 8.93314 13.09644 15.77943 9.676373 7.155809 10.09649 2.624336 9.47217 7.967898 24.41292 5.333678 9.024736 8.557896 7.37838 29.65651 8.101805 8.350948 8.959822 7.892661 6.497062 40.27536 6.570301 9.571882 6.260668 9.231881 13.37683 11.02946 3.343573 3.659447 11.1547 9.963111 23.33932 3.393449 11.53528 4.6366 4.371052 1.898028 5.794388 6.792097 0.7264269 56.29672 33.41261 11.14225 16.64936 10.86497 11.64418 2.662884 7.0816 33.4767 4.674417 4.966036 65.83906 6.200561 4.744176 4.576153 7.375923 4.569141 4.466331 7.293688 42.67084 4.657498 17.12534 7.256455 4.038535 15.62523 6.977694 11.79412 4.877244 7.981221 3.737296 12.86629 2.692112 8.788355 9.990439 4.987808 28.72411 3.926493 20.65996 5.534936 1.356278 9.046999 5.635057 6.50535 27.28906 7.45063 40.2827 4.748868 7.932993 9.235568 8.448869 13.18698 12.98533 32.12203 0.379483 12.35211 5.380866 14.95318 6.001586 18.9978 6.930345 4.010843 8.559677 11.64656 14.16831 7.021099 16.33785 7.730244 6.780907 4.903379 11.39333 7.305364 3.853383 4.977427 19.77115 10.05529 33.56887 18.97028 2.583095 8.620595 10.8843 3.323155 8.471569 15.55848 6.867152 42.52738 4.847672 31.62239 23.36847 49.55356 7.752444 6.379059 6.340201 9.110518 27.99829 0.6315709 0.9098876 3.430663 4.313487 6.351966 6.026348 3.402336 4.156357 18.63766 6.695675 6.083807 19.38224 4.656961 0.9146335 4.666621 6.895734 5.953933 35.96803 9.633817 7.55379 4.436701 8.565658 6.134718 6.592897 64.97234 6.357434 36.25383 10.27253 10.41062 17.63529 3.442526 3.902734 13.75697 8.925231 19.86203 20.71328 11.29586 4.742431 12.38668 9.044848 0.6264619 33.8379 34.2451 20.91146 27.91113 18.814 4.407232 9.970059 6.292344 6.242514 5.626082 6.713013 2.538461 5.036945 7.382973 19.4257 12.42277 51.91841 7.166353 55.22675 3.606776 7.866937 20.61795 24.50205 11.55144 10.08242 3.928581 25.46456 5.065463 3.704383 1.538825 4.191338 2.302327 25.06961 12.33778 5.256001 6.245551 17.63305 9.427682 5.754654 41.26398 24.63716 7.705105 10.7164 33.25369 19.6688 5.545983 38.89809 2.760761 20.07321 4.72245 2.57352 4.017128 5.370302 10.14552 6.093161 54.94955 55.14297 11.42513 6.090914 4.927437 3.322326 12.46761 5.726567 5.216424 6.920708 6.317239 9.432765 7.719034 27.16439 6.966995 28.9549 5.090082 12.2783 5.941815 0.4299063 13.12193 5.896536 13.07306 16.33086 28.84918 27.58195 39.48121 9.677219 3.353596 1.313512 6.531118 5.569614 31.57638 4.161265 11.99249 5.054203 32.40252 8.320431 5.266613 10.4397 4.437767 0.3030224 3.524882 47.15866 7.597783 10.72917 565ff3af-8afa-4ee9-9fc4-6b119784a5bb Uric acid Purine M000699 101 C5H4N4O3 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 69-93-2 ChEBI:17775 C00366 urate 18c9bf1b-a685-4b88-bab4-8661b23bf501 Uric acid (4TMS) A211006 101 C17H36N4O3Si4 True False False 1 92.09867 7.495451 22.44464 54.2747 8.775532 15.85701 30.68021 4.217498 20.73782 13.56368 17.34563 7.516816 100 4.91151 45.09346 4.438274 23.84254 28.07738 14.38634 19.79698 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 00a1ca4a-36c8-4dd3-a6c5-86ce69e5cc2d Siloxane A240010 101 True False False 1 4.202423 1.613156 2.145939 6.094589 1.341051 1.878605 1.055087 1.592266 5.781736 2.094026 2.547343 0.7899288 3.497242 1.523428 7.207211 2.188584 7.030222 6.334538 1.35071 2.22683 7.549147 1.230005 1.225139 2.106923 10.87451 64.43425 5.691714 1.891723 1.571843 2.830679 1.948099 2.170214 1.624184 4.280272 1.486937 6.290448 1.496469 1.902785 6.625258 4.411203 1.318849 3.304764 1.209771 2.728999 39.47517 1.434973 2.735228 1.762256 2.836683 3.729836 1.768591 2.537081 1.254249 1.676921 4.035764 3.652186 6.982257 10.17967 1.487031 4.383199 0.630577 1.333063 5.546986 3.706593 11.02505 1.846472 1.236555 1.511235 1.49777 2.082106 6.426796 4.486457 1.647711 6.578937 1.472106 5.181915 2.196422 61.82246 1.172058 1.297478 2.794685 6.899743 1.754462 1.316605 1.031514 1.970675 1.389367 6.888818 85.74424 6.155118 1.061654 3.100678 2.975907 10.12433 1.912983 64.00078 1.378721 1.725499 1.264739 6.832018 2.551401 4.550408 2.440567 1.638337 2.453849 1.3453 6.021316 4.34634 1.055344 7.020442 1.414364 1.922542 2.664951 4.652609 6.038122 1.952266 1.794834 1.424062 2.103046 4.906672 4.963827 1.066372 1.275865 1.637071 0.712494 6.68656 2.178321 5.966782 0.5510449 1.25596 1.535157 7.889107 6.14742 5.378955 1.850169 2.014131 5.657698 2.319096 6.360711 1.414279 2.547136 6.236845 6.211303 2.97898 3.740719 2.239702 2.085694 1.404885 6.468387 2.230375 1.386957 6.989986 1.191249 4.252556 50.99003 3.27387 3.894409 2.83074 1.717386 1.738402 2.502872 3.133034 8.759527 4.672582 2.137628 4.778269 8.090543 2.492649 1.320543 2.802089 1.018484 2.289648 2.071165 5.077704 1.007061 100 2.52831 11.65669 0.6848872 2.603547 0.8459787 1.489711 4.591605 9.859128 2.812568 1.554397 2.683936 1.849037 2.196645 2.472385 1.162907 0.7697363 3.350937 2.034247 1.321694 3.256602 5.743557 1.979387 1.48097 2.244747 2.343708 0.9626733 1.017782 2.062366 1.768187 1.130655 1.542827 2.622221 0.8434388 1.737114 0.7560585 20.83221 4.493919 71178e4d-023f-48c4-8185-e944e5e3fa19 Arabitol Polyol (Pentitol) M000588 101 D-(+)- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1 488-82-4 ChEBI:18333 C00532 27bccceb-7c09-4cb7-a5ab-891e281ca4da Arabitol (5TMS) A171012 101 C20H52O5Si5 14199-73-6 True False False 1 1.741795 0.1114813 0.3368751 1.556555 0.358885 1.020363 1.308096 0.2163548 6.057458 12.41096 4.255924 2.031643 0.292852 2.224246 0.4387427 0.38095 0.7034783 8.699876 50.57621 0.5877494 5.984455 0.3701422 0.1675869 2.839457 0.4495348 0.6067023 4.440303 10.34455 0.1737133 0.9491576 0.5452871 1.125829 2.512508 12.49304 1.926069 100 0.3078921 9.078846 0.5284963 0.2630771 62.6569 1.598588 6.70322 4.479954 22.59891 26.65898 0.2451668 9.241191 13.80603 0.2143508 0.9021066 6.149442 29.30847 0.5517934 0.09206042 0.3033107 0.1577645 0.5102216 0.3310108 0.3327288 0.221385 2.0498 4.61227 4.828923 1.798603 1.959355 3.509103 18.04364 5.696086 0.2450969 0.2950284 3.370952 2.578528 0.942134 0.3560775 8.286352 6.340332 0.3880485 2.095701 0.1685602 5.545955 1.035054 3.284289 2.18806 0.4150206 9.318257 0.06896957 0.3377932 1.753784 1.350481 2.432755 1.792735 3.515036 0.1759285 68.77926 0.642317 0.2904311 2.309772 27.03988 0.3921564 3.339612 0.2212325 0.3516168 0.375835 2.896831 1.08359 2.242737 5.460198 9.350298 7.044725 3.509768 2.442392 0.7023538 8.375805 2.380347 0.1805284 2.567724 2.948325 0.4832117 1.93129 2.794847 0.1902116 0.203661 0.2918816 0.3361853 0.269638 0.1013151 2.431723 0.3834251 0.4965088 0.307426 2.3809 0.5311839 9.78126 18.58695 1.827699 0.231529 1.073887 3.561798 0.3270834 0.3135221 0.2654478 7.972043 4.19623 0.2146451 0.2446095 2.944776 2.300557 2.635527 0.3736779 24.50074 14.17295 2.997315 0.3318442 51.87707 4.599514 0.5125736 32.46801 0.3410962 0.2309953 1.889887 2.195177 0.5498387 0.2990651 6.208981 0.2008562 0.1893984 5.888835 0.166863 0.5111859 0.7705755 17.08038 0.3192524 0.5697929 0.4101905 0.8020432 1.514154 9.419354 0.2524438 0.1214992 5.505616 1.401485 13.9761 2.778826 2.623435 0.3981762 17.66766 0.4987696 1.170317 0.6700292 0.167743 0.1832816 3.123161 0.2617602 0.6346375 2.107956 0.1119129 0.4577594 2.866058 0.2323595 33.26814 26.17896 1.424805 2.147682 0.334633 1.645234 2.407625 0.4130191 0.1735328 84.90515 0.2165231 0.1349291 0.1860973 0.3436967 0.135693 1.688364 0.1908724 0.2103755 4.200308 4.316144 0.3787982 0.6423927 0.2593188 0.6826938 0.2680815 0.3816904 0.4659797 0.3042556 0.4567941 2.965715 0.2101244 0.1395347 0.3585204 0.342457 17.11823 0.2447747 2.057429 0.1963443 0.1090377 0.170085 0.8175787 0.1612833 15.64976 2.867753 0.4692122 0.3014092 0.4497341 11.17836 1.671024 15.29753 0.5276473 0.3827854 6.820128 20.91338 0.1685686 2.883841 0.1995873 2.438105 0.2294589 0.2531837 1.567318 4.013187 0.5580718 0.4447112 0.6373966 0.4036238 0.3246716 0.3480473 3.660824 1.214621 7.843817 2.803341 0.2125489 5.767805 2.59899 0.05060177 1.629996 0.4920976 0.3180678 15.33951 1.506953 4.409999 0.247995 0.4713205 24.93614 19.27479 0.211834 1.64695 1.689932 0.8080096 63.27464 1.341134 81.09552 2.076926 0.5180349 0.3979954 0.577781 0.340209 0.1946726 0.54741 0.1326019 0.5345053 2.576222 0.2708721 2.961152 0.4076303 0.2116148 0.2987232 1.460845 13.57543 7.319867 0.1582292 2.208172 0.4073688 4.119121 0.4689225 11.24176 1.372423 0.1626344 2.232436 2.23898 1.253981 0.2097069 0.736603 1.0174 1.013461 0.2498896 0.5150717 0.1925758 1.414479 0.3974306 2.279507 1.664254 0.3372937 0.2016256 0.2402565 0.5575857 0.1948219 41.36414 2.15718 3.545428 0.3031436 11.04895 0.4130816 0.1931632 45.99026 4.40524 0.2550817 7.064072 0.7573687 0.3768055 1.826838 7.340912 2.022465 0.4959515 0.2019603 0.3276195 0.633604 0.3781355 13.43647 0.2854121 0.3196694 0.3424093 52.54055 0.6787493 0.4637155 0.7077342 0.1764544 0.3793867 0.3165162 8.321456 0.1543159 0.124105 0.4480861 0.5633659 8.385474 5.899214 2.943362 43.0122 0.1795702 0.2202362 0.3715541 0.2638629 0.3840719 2.546431 0.2118281 0.295878 0.7237716 80.22829 0.2722735 0.8242581 3.832078 1.024999 0.8537818 5.705094 0.2456162 0.4796299 0.1300858 1.84061 2.342144 0.2344541 1.784179 1.533145 3.480625 4.351555 0.3899742 7.381145 0.4206601 3.926385 1.708406 0.2823948 0.3739965 3.276284 8.446569 1.641933 0.2738049 0.6698856 1.094972 1.244138 3.419209 6.967443 2.134187 7.067677 20.05961 7.774674 3.421576 0.3831798 0.15903 4.591869 2.366401 1.599396 4.329486 0.4964418 0.3215544 0.3247304 0.6551932 0.6381676 1.813338 2.678509 1.163057 0.606512 0.4896232 2.131868 4.777025 5.719353 0.2769029 0.3133698 23.33982 1.996652 0.7324575 1.566224 0.1069657 23.55032 0.2954856 61.34357 0.2398685 1.63474 2.616138 2.503025 1.479135 0.5248685 0.4300211 0.5865702 0.3379077 3.536309 5.094159 0.3796927 0.452444 0.5076082 0.4929658 3.110406 0.4177924 0.3512067 059740af-f327-47fe-8fd3-89f91529983b NA A221004 101 True False False 1 5.40135 1.455888 7.84632 1.508764 3.283438 4.684821 1.553349 5.047973 2.933666 5.31996 1.302845 1.231097 2.959468 2.021446 0.9288661 1.085444 4.634727 3.308073 82.57368 1.789585 2.581884 6.68757 4.77477 2.673837 1.859362 2.445017 4.048991 5.940898 1.975983 6.287888 1.538036 1.739007 4.196424 2.828684 6.535697 1.091084 3.609598 2.109031 12.15649 5.205908 1.445215 1.004135 3.145593 5.061924 1.140918 2.096082 1.715104 3.542226 2.376397 2.238863 3.30221 3.49363 6.482573 2.206405 9.188473 3.452595 2.047288 2.516902 1.888931 6.621387 2.685289 1.349977 62.66792 1.694304 6.415291 3.948905 3.71008 64.9725 1.526848 6.931775 2.738887 1.661092 3.478096 5.251073 1.425561 4.763526 1.163377 3.221541 0.8321546 52.70872 3.814362 2.837692 2.424599 3.023569 5.657061 1.16619 2.008144 5.998116 4.206962 2.986084 5.199881 3.6603 2.400393 3.229581 9.239679 3.002738 2.047138 3.397928 6.039229 3.521467 1.543657 6.89666 12.76748 1.591637 5.785619 3.948985 7.63517 3.128253 2.216026 2.500007 4.287533 2.500545 1.263414 22.82584 6.852038 1.91327 3.02233 0.7275496 4.653054 3.908741 7.600296 2.815367 2.402695 3.09113 2.373661 2.63616 2.49013 4.365073 100 2.809156 1.289034 2.901164 4.395164 6.283522 1.779333 3.353633 4.138159 2.665705 1.061994 5.834409 1.623755 1.581617 4.597373 0.7727194 1.804177 3.029486 3.26833 1.179084 1.423409 1.255551 5.320662 3.168593 3.612647 2.419375 1.914541 3.890902 4.578562 2.715986 3.139561 f235fd23-09b9-41b0-9f2c-8bd1757eb884 NA A250001 101 True False False 1 60.03578 10.70436 16.96798 32.76476 4.094311 31.20142 30.06982 10.80437 83.48154 39.88109 34.35971 64.12606 31.39607 15.57302 4.49922 19.11967 14.46339 53.96501 18.82863 59.45774 14.94574 8.492017 13.01532 53.81436 6.163441 10.16543 5.863876 18.01201 8.990329 12.53054 8.796281 19.25232 38.2393 48.77578 25.93981 7.467673 24.64452 12.88115 26.05515 22.27577 63.41339 58.54321 21.94024 91.20307 29.48963 9.068431 13.28964 43.52776 11.20587 49.97876 22.66657 8.815635 92.87957 38.42343 69.31447 7.780388 38.64842 25.14215 4.984292 25.05704 47.97501 47.96138 7.108843 24.53588 34.74976 20.1708 27.89359 45.00538 15.23181 15.56173 21.75207 16.55345 12.24754 63.97815 15.0409 20.07824 22.626 9.931943 31.21325 74.14857 33.42572 26.77448 10.64781 12.00579 31.1052 26.21511 29.70133 53.76057 67.8719 7.617619 8.453598 9.472762 50.22046 46.65576 13.6101 7.5878 31.1163 19.94682 7.221448 17.74073 20.08877 18.80055 10.56552 11.75094 18.9835 8.085694 7.18451 44.39328 16.71364 22.13983 16.51228 43.89791 9.837993 93.00002 21.61835 10.09874 11.66872 69.41159 25.12842 20.96331 68.79567 18.67538 13.48354 13.79273 8.282384 25.24384 13.30819 7.295053 83.77607 12.52988 36.44972 9.54367 47.4035 8.288935 9.170886 7.200368 9.057869 29.66751 33.71476 51.7699 9.410397 11.31183 16.60752 8.60066 7.679528 10.92249 31.25241 51.02388 33.12782 21.17132 56.82543 4.417158 12.33001 15.28345 6.851591 8.67606 18.35482 15.68377 17.68314 7.718164 6.032728 35.03478 45.95617 63.00538 8.140756 46.77495 33.37336 13.24438 28.43755 41.89912 13.11677 9.019498 35.63319 34.76107 12.74853 12.8058 6.142116 11.7765 57.1393 14.21487 76.54514 24.47905 55.44788 44.484 10.79768 34.96708 16.37809 39.39116 7.875108 24.21505 11.73746 45.67166 92.65529 28.45877 31.59173 41.6226 28.61994 3.760297 11.52858 42.73066 10.80452 18.76837 5.188407 7.370729 9.51757 17.1244 8.873312 33.11765 7.951872 4.194184 17.33732 22.89708 13.27187 5.903269 12.9937 4.891466 19.99523 10.78866 14.83851 32.43301 11.9687 18.77945 86.10808 54.68924 14.31472 13.08375 6.583647 59.542 55.0988 10.32709 9.436502 17.83374 85.99815 33.99392 13.55908 26.06796 52.42381 8.148682 16.45746 12.43708 73.45378 7.452072 7.28915 15.57914 6.674353 3.918666 12.53335 11.00063 18.67871 8.698878 35.00988 5.110661 8.697857 85.5848 20.21604 5.028571 52.69247 12.0228 26.85853 8.589507 15.55233 30.76287 36.09323 6.053874 26.7016 11.4796 57.54908 15.62043 51.41021 24.6194 21.14494 6.87627 24.67735 41.0429 10.24627 7.5027 6.22768 90.20429 25.44851 50.31102 10.99677 20.30963 12.19587 13.56132 7.813983 6.467026 7.834768 13.81545 54.29482 15.3478 15.07041 6.990778 21.82378 3.298958 9.235044 13.56094 2.991745 100 43.83683 15.2678 56.15585 14.79706 20.24764 4.878221 16.83763 57.77403 13.56409 31.30048 84.13162 16.56091 5.84845 7.895924 32.0749 31.48083 21.11749 11.63914 59.65717 17.83026 70.93515 7.879357 8.151114 73.80039 15.26773 43.96698 20.85753 34.02061 24.84502 42.0146 11.29571 12.25024 8.131519 44.9563 6.839465 48.47453 12.37596 9.856029 9.955074 26.13149 59.17461 28.68479 67.98998 34.24963 12.473 40.82977 14.72384 7.104534 39.97704 1.782266 14.94139 27.66751 9.044697 15.19798 57.04816 13.90412 12.29891 12.46463 11.26562 17.7755 18.95324 13.41231 20.62677 10.50661 17.66509 9.455258 13.5707 9.120947 14.04776 68.34245 39.46941 69.46307 33.60218 25.84438 8.160816 42.42831 63.3478 6.090175 69.30698 96.1236 31.8611 69.41397 20.0892 17.58307 30.59577 24.49962 91.33643 9.998526 17.15659 28.31028 11.15105 8.819545 50.20107 11.93541 10.84958 53.91959 6.984042 8.119784 17.79045 20.45377 66.60881 15.42054 18.35768 0.8356059 52.99757 14.1681 8.214277 91.00989 17.13178 57.7475 36.19328 58.14025 57.33421 12.77431 26.0778 4.388065 28.32878 44.30026 68.70765 8.050929 5.616422 39.7827 15.9432 69.34669 57.52724 46.65082 37.71643 63.50365 11.36133 30.96159 8.6336 17.52753 25.64252 10.67098 18.14772 11.4735 12.85079 36.40584 10.13781 24.83369 12.64311 37.78091 13.30931 12.49536 36.77367 89.73009 13.42338 9.101188 27.46166 31.5226 20.97067 3.714987 14.05999 41.63519 51.94189 17.22569 10.14025 15.1355 23.28537 28.02637 59.09435 47.01225 48.53127 7.256518 39.36458 51.80526 14.52613 53.85617 9.543565 43.97939 20.30382 12.19909 19.29791 32.82288 8.901105 9.04451 56.42281 54.99529 15.82875 6.851328 9.157438 9.837754 22.10795 12.47873 18.46119 26.98002 11.02768 31.05713 55.1425 37.53511 75.41096 41.58619 7.958146 39.03489 14.19453 63.42578 8.740039 23.51446 50.74862 64.3063 22.54611 15.39758 9.739951 9.361809 81.33671 10.7358 17.6777 8.490502 31.49117 8.289311 17.11122 11.26728 9.87062 39.11096 20.11541 29.3727 11.50196 3d77c27e-4425-4724-a323-c2ddf33e5e4c Salicylic acid-glucopyranoside M001182 101 C13H16O8 InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13?/m1/s1 190602a3-5ac5-405a-9328-8bd78d23b174 Salicylic acid-glucopyranoside (5TMS) A258003 101 C28H56O8Si5 True False False 1 41.1467 75.32256 31.02003 26.25418 16.60896 31.98282 20.13725 45.06477 16.15676 45.01483 15.58677 27.93356 29.07525 42.43694 30.16653 31.43567 30.63032 53.67683 20.29157 19.83877 26.88813 93.32948 18.96443 18.89105 15.6551 15.6592 74.96839 88.64757 43.79811 13.71203 56.93981 14.82531 31.1412 100 36.10859 28.75059 58.44047 58.2098 14.74381 25.47334 36.31921 48.59022 52.37351 53.17985 32.94465 98.27287 36.58984 25.44893 39.6078 89.77422 16.89601 16.09573 26.10043 29.59902 41.299 55.2253 71.55841 9.80142 51.07283 62.61261 28.8159 21.39144 17.75308 18.84588 16.14291 23.40652 19.68343 17.49226 40.47084 87.65331 31.28141 52.08533 34.9228 62.31676 99.8709 90.27273 24.5726 20.3923 47.42978 53.45653 41.9681 38.43943 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 False False False 1 54.28492 0.04432924 0.02455701 26.56121 0.4595546 0.03261204 51.01357 0.3978475 0.03067572 0.01869706 0.1811863 0.02766742 7.582174 0.03161395 12.69061 0.07958549 1.988413 0.1201135 27.45932 2.155436 0.03236436 0.04003764 0.09189408 0.0199033 3.554871 1.09183 1.070016 0.04575199 13.52874 0.03391974 0.01275703 0.1593694 0.6163003 25.66976 0.05682145 1.997917 24.15093 0.02364044 0.6843261 30.09495 0.02012384 1.773114 0.3800609 0.6521966 2.216197 0.1873737 1.883499 2.193335 0.04563428 16.41146 5.346035 3.305539 0.07630915 66.19984 1.808393 7.936824 0.03262882 1.446912 1.960888 0.7167424 1.612145 0.1256793 0.1120942 0.5632713 0.08533334 0.7525469 0.05263037 8.801293 36.64028 0.06565215 7.933976 0.1387405 0.08002625 0.01952199 0.1272878 3.018116 3.681048 12.44797 0.0410108 18.39516 28.88797 0.05358485 1.206595 0.08646164 1.316244 17.33104 2.21652 48.92025 3.100419 1.285531 14.0159 28.46692 0.9339684 0.05101256 1.979826 2.859812 0.09238835 1.655111 22.42992 4.266459 0.5744727 0.7899647 4.47415 25.51538 0.02006011 6.486655 0.2854087 15.42717 0.05120119 58.57383 40.88676 0.02156082 13.44301 0.9560631 5.937318 0.1164023 17.38867 8.465947 0.08487609 21.82605 0.01782964 67.25037 35.40869 0.9809723 8.618142 0.07545314 0.1892719 6.001321 24.54359 4.539893 0.3816466 1.350153 2.96538 1.9058 1.510897 0.2579759 5.701831 0.7430366 5.797767 45.60741 0.6715847 12.74724 1.42577 23.23035 0.938324 0.01829056 0.05776937 0.4970098 4.52774 0.8264067 12.97397 0.08658127 9.047413 2.737217 0.9291178 21.30792 0.01991696 0.6513497 0.09340125 100 3.34024 13.8886 0.9862532 0.04986491 37.97658 0.02623806 0.05585716 13.59503 74.9329 0.06014218 0.04670439 1.534659 0.1075101 0.04817739 0.6936073 18.08868 0.02663912 0.151508 0.08114453 0.7343094 0.04739764 22.602 0.03462898 11.03599 0.03438042 49.74004 0.05160988 0.4888977 0.08887681 0.01758197 0.2258779 8.807688 0.1248053 25.08471 0.05600142 15.88319 7.511342 46.22277 20.85966 4.589142 9.749719 34.5601 40.73967 0.08010931 10.89951 0.02109731 0.774331 1.499728 21.52523 0.02668974 0.07781646 0.0125425 0.09845015 43.24275 0.05939298 0.1163683 5.007454 33.79772 31.79623 64.0666 0.06480482 30.24395 1.919912 23.50958 14.82616 0.1858546 1.976736 2.324228 0.03826825 8.154379 12.78851 0.5287935 23.6972 5.117946 6.151092 0.05480904 1.494156 34.64679 38.89968 0.02976698 0.03199465 10.29238 22.00456 0.07188851 1.427684 1.242873 3.198581 0.3256802 27.84484 1.455146 0.02100445 8.922156 6.520672 5.457086 0.1816822 25.74001 0.2892471 0.01051432 39.35579 0.0206885 1.38547 76.9631 0.9773453 0.09382074 0.05852417 0.4909647 0.05124583 4.667319 0.2771104 0.8801227 0.2745048 0.08783086 0.04336334 20.6974 0.03031938 0.0411524 16.91813 19.16989 0.1094119 2.475944 0.08120822 0.09289066 1.189979 9.798751 44.14131 2.155743 0.03292172 0.02199994 20.17025 11.89727 2.772408 0.07268444 27.51588 2.074018 0.2733771 1.2426 0.05909716 70.59093 8.517365 0.1669725 10.31688 14.20042 9.686068 4.3464 7.448586 1.003152 0.03306344 28.41133 0.06455889 1.75697 0.09381215 0.05785314 0.09731836 3.84438 21.656 0.550436 0.03388249 0.3381591 0.3433659 0.05074641 0.08346865 0.04846284 0.03668152 0.1183313 0.1218094 6.427016 3.149255 3.915887 1.963966 19.32977 7.977978 0.05222388 2.500329 0.3802606 0.5457743 9.926547 0.4606473 0.034003 0.9050506 0.05140178 5.100005 0.0635577 0.258029 15.6381 0.06833696 19.8916 65.29169 0.1969742 30.26227 0.04987985 72.09059 1.781148 0.2176799 2.430629 1.352687 19.55829 56.58551 2.504815 0.07621492 46.74827 0.308474 0.09243191 0.08865708 4.175485 3.648203 0.07965965 0.0314085 15.72577 0.04277667 2.005759 8.703574 0.05363129 0.06044357 17.4102 1.115031 0.01960796 0.02051684 18.43816 4.953274 45.07478 1.922714 15.31059 14.3686 0.2248013 0.2356708 0.4660695 2.994006 28.10971 0.01136616 0.04914686 0.06234954 0.02783141 3.385206 0.1481604 0.9841136 0.07701005 8.051745 0.7495892 0.08297642 0.02165106 0.08450063 0.5847043 4.264088 25.53986 0.5498407 0.01838678 0.31409 0.07819971 1.584186 52.97869 28.34257 0.9278535 12.48849 0.02731119 0.1595426 13.26865 0.1622431 0.03695648 57.43222 0.05222937 1.279735 17.66828 25.34855 0.0658462 4.949022 5.172149 7.564022 0.4617005 2.161976 23.97572 15.03584 0.3582983 3.329721 0.4145387 0.568906 0.3555098 0.1586992 0.4024724 0.3223905 1.039134 8.747339 42.10278 26.19548 0.06632155 33.24314 0.04264002 4.416347 8.975307 21.79302 24.49167 16.03334 0.01047917 0.1529431 0.1195641 0.07032678 0.1550149 0.5648491 0.08174292 0.3389815 56.85722 0.253792 0.04170319 0.8430429 0.1582831 22.23654 5.746096 25.59985 0.1781468 0.5417613 14.25917 0.1834136 0.860818 1.031776 0.1874797 0.09192663 0.99182 1.694773 3.210865 14.13344 1.099528 0.3959923 0.561749 13.2572 0.05466002 0.02804459 0.05870645 0.03300302 24.61355 0.05702552 0.5018631 0.08146176 7.763164 1.345095 6.796127 0.5109641 0.08433871 0.3231579 89.33858 6.732987 2.303348 18.50891 0.6697248 0.05234829 7.59584 0.03599958 3.671656 0.1153396 8.017477 0.01661238 2.700991 9.70142 0.03925811 25.44544 0.02356505 2.98745 12.68142 0.09381317 55.25891 4e4bc9d0-713c-4327-a2bf-6d206508dd04 Shikimic acid Acid (Hydroxy) M000607 101 L- C7H10O5 InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 138-59-0 ChEBI:16119 C00493 shikimate 1e0dfe20-fcd1-43df-8de2-901e95a51523 Shikimic acid (4TMS) A181002 101 C19H42O5Si4 True False False 1 23.25091 1.094241 4.877433 5.444703 26.56026 7.844492 8.777572 3.852475 17.04622 11.32885 1.113814 3.4943 1.054249 2.274165 7.074147 0.5829603 9.49706 5.192556 6.146481 8.128566 1.525637 5.010297 16.08239 13.92651 2.077842 0.9917394 9.97409 1.133323 3.13442 18.11206 21.68063 1.171739 17.80577 5.899465 9.482708 3.925495 0.4732188 2.484104 10.52651 4.360634 8.948774 35.42842 2.348166 2.304129 9.206349 3.385056 7.70191 8.649641 2.40195 21.34819 6.154733 5.593124 10.97606 0.7931088 6.209245 8.553194 1.052876 3.128306 6.591638 10.40671 1.361706 3.504752 32.29275 11.29659 2.341176 4.693654 16.17028 2.806643 2.779558 2.027012 5.443922 8.961134 12.92156 6.375946 64.38155 3.128597 25.40339 60.43383 3.761117 11.0265 7.878455 7.234958 8.887556 9.030998 2.498581 12.18905 2.865385 4.972125 3.21281 16.92201 21.9507 16.31952 10.70546 2.915597 0.6734531 5.707751 25.06646 22.17184 22.16073 9.502201 4.142964 18.63208 12.92733 3.389725 2.237064 13.4849 11.84587 18.4438 33.01411 23.60017 3.914099 9.308039 9.012302 12.00505 25.12563 4.371057 18.74751 9.972811 30.57699 3.22854 52.9755 14.52199 5.624907 33.83821 20.06652 2.153948 4.244362 32.67603 1.716438 3.728755 49.14953 28.87331 4.686998 20.17262 22.52271 8.549715 22.67906 2.459776 9.982095 5.603584 28.84996 1.277427 11.06405 24.84999 70.01718 20.60256 15.83398 4.292127 3.24375 3.156517 21.83081 29.19232 9.825813 33.46096 9.82987 33.57647 5.67967 0.9825256 2.976019 16.89536 6.933907 1.30799 32.70309 1.867067 15.86814 19.73265 0.5075306 19.02597 33.74739 3.499606 6.960746 7.147935 36.18355 16.48525 10.9081 2.497012 1.904257 27.1076 5.081366 2.989885 21.31978 24.00732 5.13381 3.193144 20.69952 8.40108 4.779242 11.76468 16.45207 13.18919 11.88833 7.360019 3.722009 6.900144 6.773571 4.140808 5.003888 7.698644 1.137244 0.2862636 46.78282 8.793537 6.619942 1.964808 7.869955 8.698312 15.6623 8.835342 17.4409 3.354698 5.586516 3.344122 88.51639 5.892565 10.46489 27.32877 14.91326 37.60358 2.640329 0.5868874 0.8820663 29.8048 3.288763 15.65053 7.079732 21.21714 25.09068 0.8372498 5.702981 5.169884 2.130851 14.81226 45.31575 10.73753 6.095813 24.26389 79.21441 26.43941 22.64951 4.334116 28.25078 26.28742 7.873863 11.48722 8.327318 11.24006 14.99767 6.390748 11.03915 14.38851 18.18516 9.214463 7.357084 3.21087 19.27378 5.693596 4.276489 73.26663 27.32842 4.918741 8.674183 19.27712 6.782818 10.85517 15.09164 13.70525 18.75302 27.9183 0.5588048 45.57494 15.26587 6.355751 20.48812 1.478573 16.62489 6.26632 8.107846 10.88657 0.639064 17.6686 2.725445 18.84662 36.71543 2.464767 6.698278 4.899946 0.9947696 2.228119 14.9835 1.694128 9.4044 8.884299 1.533791 5.692361 14.63341 4.081099 6.97789 20.25521 24.25682 7.426003 10.57413 5.8315 2.192463 10.59549 18.32482 25.8882 20.44142 8.785073 12.17309 26.29054 28.73136 7.728279 9.959934 44.76449 16.53306 8.05616 0.4476041 19.68097 5.450242 0.5142493 17.45492 12.90266 10.99673 4.915439 26.04306 19.45535 1.113124 9.287656 5.515075 12.62777 1.651673 20.81437 4.157524 18.10845 12.55636 2.623715 1.513844 5.818285 14.08797 12.15961 9.180112 6.003592 10.9531 10.92933 7.414199 7.681672 5.973179 6.234921 6.687823 5.07038 3.857078 15.79204 2.63624 18.23234 23.8833 1.925642 8.704864 1.825087 12.70634 92.25216 0.4728562 25.57969 10.19708 1.898651 2.018437 4.800096 10.28171 3.411718 15.17628 30.19557 3.896785 21.18265 35.93158 4.037606 0.2151104 43.02105 5.649874 34.10566 18.90034 2.257194 21.42089 14.45294 39.47842 32.54217 29.19526 8.897181 39.111 8.251542 8.46727 8.151599 25.90265 2.367592 10.01529 1.359652 6.015547 5.123366 3.302335 1.753132 9.36621 4.410513 37.80589 12.97661 2.455169 0.5758284 32.06183 49.17218 12.21405 17.91954 10.08902 52.92911 6.461062 5.716509 7.088538 9.580153 7.748112 2.479621 8.238143 0.3202503 0.4633604 8.609853 6.292073 1.319954 12.5262 12.77076 19.07901 6.943826 35.97259 13.92692 6.332168 12.97704 0.2337345 8.730308 9.241709 13.01624 3.117652 18.90985 9.443282 4.44139 0.09048299 3.761529 10.68815 11.71568 20.48739 50.95225 11.27927 2.502438 3.983813 4.090283 4.659348 13.78321 0.0835176 4.098631 29.41143 9.043271 0.9305254 5.821461 39.7019 1.665506 1.330747 27.38477 0.2068032 3.363231 3.076297 1.489126 9.117398 99.70269 5.302903 10.73176 2.835768 9.73633 1.626014 7.602696 8.51427 10.39171 9.313396 12.9672 2.134803 36.05729 20.09129 8.413749 17.64411 9.52377 14.27474 5.457387 7.390365 32.28128 29.32705 1.691045 5.489602 5.2131 7.58084 0.5957404 4.203005 5.729667 1.504387 0.2723207 1.669346 5.729151 58.68854 42.43905 6.240755 1.30951 3.241225 1.377923 8.559791 28.56543 5.289412 100 1.323232 7.893636 6.247319 0.8806561 3.116749 15.67673 1.29051 11.36664 4.404892 25.40566 8.508475 5.661304 15.03585 2.977734 11.08226 11.91733 1.035229 26.54726 3.985118 4.412388 4.811006 9.975858 32.75735 1.837209 4.95573 6.179081 1.634304 9.542439 3.645552 9.733741 0.1690623 4.486445 7.899059 6.471741 37.02251 9.297962 1.972625 3.695405 6.726593 4.324815 0.4311517 15.99059 8.882384 1.918411 9.700403 28.28858 7.036536 13.84211 31.56943 6.297768 43.05816 8.384267 0.1320521 9.829227 20.84392 8.649119 43.42324 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 12.45707 0.6868148 0.6621737 0.9994864 8.647491 6.616504 1.045623 1.519559 4.641525 1.924154 0.7312681 3.61238 0.978795 2.468987 0.9406494 0.5086527 45.72945 0.715494 3.237723 1.106442 1.270205 0.9939958 57.76992 4.951899 0.8914382 0.9048652 1.489064 1.461726 1.001898 4.458036 3.808423 0.7736674 4.27357 0.980383 15.93099 0.8671007 0.156446 3.658658 1.469314 0.791149 8.326453 10.94941 0.660592 1.786527 9.518071 1.057905 0.8613064 2.770375 0.9394354 3.727789 0.8708479 1.108411 2.099626 1.278814 1.527701 1.647469 1.293889 0.8779894 6.291522 2.375104 2.085644 0.8379954 16.67294 1.431841 2.539964 1.168744 2.42284 2.404316 4.287864 1.641104 0.9128685 7.575108 1.338953 0.7482725 10.48218 0.7029197 11.28673 6.084546 0.8901125 9.472937 2.487153 0.8270192 1.777315 0.8387011 0.8317515 3.490577 3.025558 6.607006 0.7430255 46.62992 65.15936 2.045124 1.20309 0.8931379 0.9749401 4.36913 11.16337 10.12712 7.140519 8.264525 5.661462 58.94974 2.19936 0.8067909 1.893366 3.094279 1.05521 5.047361 10.92327 8.207786 0.4239213 2.305511 2.302003 1.789921 11.02623 1.175054 5.486714 1.878245 19.29383 1.000697 16.48679 4.74634 1.135418 5.536957 3.033077 3.906045 0.8805349 17.15322 1.221004 1.21911 11.92231 7.02395 0.9858013 25.40829 34.67538 3.349345 4.469956 4.282373 4.02237 6.842665 31.31179 2.040967 2.315495 4.737031 15.4839 3.845456 2.256049 0.8045543 2.502637 3.293761 5.668363 12.87314 1.182831 8.121693 1.889102 15.75145 7.244775 0.8621649 1.010499 3.49562 1.294664 0.8298522 9.801329 0.5264904 3.120674 3.831152 0.6335682 5.35734 13.12056 0.7520112 2.641395 1.013626 22.36081 5.160776 13.29741 1.151401 2.083464 11.60099 1.301906 1.028323 4.310032 100 1.358717 0.9656361 4.654935 1.43 1.242524 1.853862 2.483972 1.711648 1.783374 1.733184 3.462277 1.111088 4.116537 1.258266 3.328996 1.496801 1.009853 0.1503162 14.42061 7.063005 0.885286 0.8516793 0.8112097 1.142883 2.99912 1.425616 14.76582 1.1467 2.69634 2.631332 21.75811 0.9292918 3.131197 7.339643 25.52618 15.05982 0.548717 0.4153089 0.5068831 6.2307 0.7871378 2.272734 6.099747 3.836376 9.331747 1.379954 1.337828 0.6422598 3.319159 2.607416 22.92393 2.973053 1.075135 4.770042 21.6064 11.01234 32.95459 1.055268 6.954151 5.23609 6.421845 9.248655 2.611108 1.421384 4.08944 1.55461 8.708067 2.055701 6.654098 1.35362 4.621394 2.686346 16.3275 1.156862 2.297337 21.27883 12.53971 0.650238 1.682572 5.068143 5.278677 1.469364 1.494517 2.155307 4.680803 6.309129 0.3425568 12.53719 1.96859 0.7752451 3.636131 1.894454 3.344159 1.166163 6.045391 1.286536 0.4312356 80.87904 3.481311 6.74259 17.41627 2.774272 1.06544 1.229622 1.218216 0.8090148 4.228881 2.118919 1.231811 1.444794 0.6961659 0.8719566 23.68251 0.8320735 1.16583 6.207258 11.11592 1.296268 21.84365 1.004253 1.048145 1.80235 4.005915 11.31051 4.20919 1.390723 2.762996 19.7504 9.989463 7.692055 1.116487 13.31601 2.092959 0.9592689 0.5701086 3.86189 0.9627815 0.2799044 4.126953 48.89519 2.798866 3.987623 11.01855 5.529464 1.430906 3.055917 18.5766 1.573024 0.5687052 15.37565 1.344568 2.900775 1.641416 0.7046032 0.5599225 1.044212 3.033838 10.8535 1.321366 1.90755 2.528327 8.141251 1.616104 2.195242 1.053703 1.394687 1.200671 0.7970546 2.870966 1.954532 2.697494 4.987092 5.170182 2.386929 0.8781891 1.960787 2.071668 9.779697 0.5169031 6.280865 3.296884 0.614195 1.895996 0.8115103 8.776308 0.7685042 3.407651 11.09123 1.120215 6.673766 22.37554 6.659354 0.1155996 14.00315 0.9288666 12.91736 4.400876 2.265957 4.354018 1.571818 7.321854 13.14032 11.93584 1.175674 17.59983 1.266435 3.069084 0.7804746 7.839449 2.963862 1.505837 0.8804195 4.654869 1.204311 2.801259 0.7207665 0.9412575 1.2027 10.83225 2.216316 0.8250896 0.7407051 9.110848 20.78571 13.45464 2.941095 8.611021 13.48939 5.229265 22.74253 3.347139 1.339345 0.8621174 2.020053 4.939493 0.2517709 0.1569095 1.345547 0.9020053 0.4937823 2.517851 3.424806 4.039588 1.640759 6.126434 1.784681 6.971957 1.567748 0.1910308 1.095761 1.233964 1.570835 4.223322 10.33694 1.586565 0.4558452 0.05503908 0.9168618 1.172344 3.697032 5.696352 15.6371 7.608505 2.026814 1.141903 1.043654 3.748224 1.587168 0.5557604 13.14271 1.357328 1.142159 5.310025 14.59245 1.320397 0.7418427 6.068627 0.2244466 4.473908 3.487371 2.070773 18.33882 8.16667 3.706275 1.115652 2.349769 2.534317 1.282246 0.9789739 3.63192 3.408755 1.244458 4.431192 0.9526027 11.91287 12.43681 1.173159 18.48061 1.306295 5.285825 10.3163 6.144238 8.619398 10.9741 0.5984874 1.419851 0.6938543 0.7641526 0.5068764 0.4289691 3.604274 1.292588 0.5116174 1.14219 1.622434 12.47059 30.88747 1.203613 0.5530515 1.824141 1.310054 1.457153 6.834039 5.765516 7.282574 1.212361 1.683019 10.27712 0.5987687 3.637663 4.158685 0.7078329 1.53668 0.6548847 4.646234 1.136804 14.78592 38.68534 2.596379 2.04319 1.49448 1.585381 12.07253 0.925029 0.7788202 0.7029507 1.651736 8.39307 0.705623 3.268697 1.124845 1.867087 1.807509 2.775636 1.472997 0.1397602 1.222702 1.273646 1.269715 24.59566 35.21635 3.345498 26.75617 2.306795 0.5532452 0.448616 2.273538 1.689164 3.772089 1.24575 9.880468 0.85611 47.79517 8.009324 0.9138522 10.89408 1.192967 0.2009174 2.346302 15.71642 1.075743 17.86196 b8c60a21-a4fe-4b15-9f81-913321d51cfc NA A239003 101 True False False 1 4.381129 1.662208 7.59482 1.028168 5.423689 1.390241 2.334085 7.974187 0.8324591 1.67233 1.244662 1.705371 1.018878 1.238353 2.615567 0.8018772 1.394676 1.271389 6.51629 0.6977674 5.67394 1.17513 4.124871 1.699429 1.97848 1.753841 0.7442017 0.9549921 0.7643926 65.87343 1.362052 0.6514137 2.331848 4.784008 1.585451 5.812698 4.586579 2.707164 0.6439886 0.8078329 10.17617 0.6437355 1.828194 1.832732 1.346585 1.163267 1.32039 2.667771 4.077051 1.464415 0.9311986 5.109128 3.828053 0.8452421 1.873357 2.346228 1.505537 1.778135 3.471859 3.728299 1.970355 0.8555076 3.541116 1.645124 2.391985 7.079715 1.654982 1.002927 4.003279 3.791757 0.9434081 2.576567 6.886927 1.508196 1.65223 53.95462 3.125721 3.065373 1.342849 0.5368628 1.668973 77.21262 8.647519 1.335814 8.415014 1.657743 0.9712949 6.606701 6.215924 1.444188 3.963107 54.79921 3.822136 5.6285 0.802551 5.638051 2.909281 1.262867 1.134758 5.900374 1.735386 4.274336 1.528109 2.613539 1.67996 1.064221 0.8004072 3.373766 0.7905594 7.798871 1.565332 3.255451 0.9427626 1.539771 0.9638149 8.219512 1.167406 1.043852 3.677527 1.300678 2.098736 0.4884133 6.634069 4.123632 0.8313519 2.277993 4.416075 0.8188681 1.815154 2.644027 4.003349 0.9049245 36.83542 6.434121 1.301945 1.715894 1.575362 7.331406 0.5822573 1.114921 2.125671 0.9083194 1.095948 1.217149 7.395915 50.07607 2.60666 3.060103 1.206013 3.222436 5.43865 3.217116 0.7835121 0.5882306 0.8329862 1.146067 99.04386 3.584415 1.281793 0.5395347 1.336867 2.004511 1.898331 4.503162 2.256406 4.841256 1.006735 0.7206962 53.37001 2.618149 1.083853 100 1.217338 0.5572281 2.667111 0.628756 1.055936 2.207994 2.79812 0.722237 1.001811 1.161963 1.170857 2.394234 0.5768943 0.5338931 1.783765 3.79732 1.336569 1.223379 3.354459 1.861894 2.352951 1.661922 b2f6eee5-0370-41fb-b64f-dae3fd083896 6-Hydroxynicotinic acid Acid (N-heterocycle) M000472 101 C6H5NO3 InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) 5006-66-6 ChEBI:16168 C01020 341afdad-e564-4f47-9a38-93bead3ceb5d Nicotinic acid, 6-hydroxy- (2TMS) A158008 101 C12H21NO3Si2 36972-82-4 True False False 1 72.67621 1.598321 4.753553 12.83751 31.81314 11.67041 10.58752 25.17108 10.41175 5.020748 60.20747 5.717194 4.129935 6.511338 1.819105 25.13641 3.760681 19.63912 3.211491 4.121536 19.13574 14.13221 3.943667 4.113554 2.393108 10.87416 9.326841 22.51203 8.526701 3.518661 5.679684 5.853006 3.551242 14.9465 3.769466 19.09921 9.885134 6.181188 11.58488 52.57571 73.56053 2.611302 10.7113 18.94171 3.67094 17.15233 21.82495 69.63692 5.155508 3.665649 2.816171 2.89668 14.49636 13.14987 9.796715 4.977963 4.789001 41.2093 7.507724 5.596802 9.455753 3.512608 85.60883 59.01842 6.664853 9.43024 13.61396 6.476014 5.992102 4.39728 11.39501 5.371588 13.46426 13.65919 4.034751 7.163898 2.417959 12.04229 3.678334 25.75058 7.601567 37.83081 7.620414 4.195 8.862997 4.031937 78.11256 5.994916 4.270312 3.819087 6.858151 12.28722 8.141361 3.415456 5.049609 4.106638 15.07246 29.88175 10.79373 6.878197 6.634613 3.65213 57.78778 5.00307 1.666577 5.477642 15.26652 15.27772 2.140476 10.01402 12.78423 100 2.961915 3.2364 14.54663 19.95434 4.334822 9.792635 14.35678 5.270807 4.681252 9.186209 12.19555 4.41199 13.9213 9.378552 6.026898 15.4196 65.93169 2.175737 17.92014 5.052639 4.179282 49.0235 5.16472 6.718745 25.09815 20.71774 4.352482 2.792613 6.76387 5.445119 32.18155 32.73557 8.347487 3.248657 20.7108 29.69591 32.0434 2.660502 6.443727 4.67866 6.027366 9.695935 4.127823 12.29276 4.3732 25.31542 5.255365 15.81526 23.62821 3.979309 21.7371 2.830467 9.230647 13.61065 5.314385 7.627614 11.799 2.659696 2.030096 11.19718 13.07945 5.603728 5.640478 4.252374 29.33592 15.42784 26.98874 4.577962 16.53001 12.3166 11.17579 3.200786 6.060341 37.98161 4.433756 6.724877 9.49643 17.13001 6.258054 11.56191 6.511328 3.712236 14.43304 10.59052 21.73995 6.079177 27.17627 9.574545 5.381966 3.868881 4.361949 3.594003 5.384864 4.192357 57.1933 56.54086 13.43733 12.64735 19.9872 5.127267 3.948031 2.467776 8.602821 4.195573 8.967896 30.58307 4.089526 24.93947 12.94263 1.892155 22.65048 39.14707 8.003775 4.200708 4.800027 19.52083 6.988417 5.836679 4.237653 21.86976 27.15369 9.161862 30.53421 8.739522 3.857007 26.01335 4.622745 5.20435 56.70732 4.356439 6bce02c2-b21d-4f27-b14d-95049854bd8c NA A192014 101 True False False 1 13.95683 7.490693 7.706207 27.35801 8.025817 19.71369 19.82307 16.21448 11.49244 6.371181 19.13678 9.188379 3.912346 4.769157 8.307438 28.01308 8.445459 6.726424 4.854802 24.78056 8.140631 22.69364 19.83291 8.661489 20.14165 13.19522 9.705839 67.14545 4.52867 5.394885 3.927177 9.682118 29.48155 7.090911 9.885256 31.80096 8.598725 15.69026 11.19802 10.01898 8.421169 7.301139 47.1133 29.39055 3.600474 8.74929 27.57513 11.83079 10.70117 8.516694 9.170508 8.492664 25.44427 10.39569 6.592961 9.791806 10.26708 9.446184 37.53759 14.89094 11.33245 24.89207 7.037827 11.22132 4.845224 6.859827 15.76813 9.653737 14.49665 7.397294 10.29686 3.261588 13.65998 13.90812 9.751143 7.532651 17.19258 13.46266 13.89032 16.95502 12.52812 9.858718 11.21164 9.078058 6.53123 8.622663 5.832714 11.50744 9.065045 13.04386 11.24904 22.42958 6.251399 5.420184 48.51883 3.55491 4.249101 20.89747 16.09275 10.39925 22.46176 33.51634 12.12885 16.09975 10.58869 7.490633 22.37214 5.096097 10.70209 15.16865 7.234571 6.359725 8.544988 7.010475 23.16349 23.72123 9.141888 11.31236 6.043714 25.60216 60.75439 4.685745 26.34452 14.69738 4.645363 7.332181 13.27546 16.73876 9.503928 11.022 10.13447 25.62852 7.620654 14.18711 6.710255 7.608984 8.421607 7.868026 8.190715 13.74939 31.37617 41.31337 10.41482 7.125705 9.09791 6.391635 9.060061 25.45406 11.07932 13.04524 6.563508 20.95345 6.18573 8.010531 9.984364 5.239928 4.874374 7.683627 6.420237 9.536543 11.05897 4.975119 25.87576 8.835508 11.46943 7.72429 31.32903 13.59304 48.9397 10.49684 16.85498 8.345447 12.54804 12.16991 5.028272 9.508248 24.73022 6.161479 4.139896 8.637789 21.53741 5.568461 10.46975 20.52742 6.734516 31.80331 19.10048 100 6.686362 10.22416 9.273046 4.849267 32.29812 10.689 9.770556 5.550204 10.6087 10.32757 41.26719 24.57343 7.914484 7.216736 9.644495 32.97977 19.69491 6.186826 8.457856 4.687774 20.64025 5.100396 92.59679 60.13258 13.4032 6.310126 3.831455 3.529581 6.928457 7.844677 21.01862 16.0611 71.20626 9.547109 10.81894 10.16734 23.22435 5.680811 8.463985 13.99693 35.79815 60.27238 9.766729 10.44706 44.52309 40.94546 8.851101 6.527753 7.610212 8.881246 7.935886 27.50189 11.13437 5.883067 37.9056 20.49669 63.6422 7.242557 39.97636 8.357295 26.27272 7.818541 7.118062 37.10393 9.751403 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True True False 1 2.065092 1.433874 2.870688 4.453483 3.760032 10.67396 4.69938 3.547986 2.906017 1.319182 3.033468 2.513134 3.65587 0.751345 3.553056 3.555925 2.133572 2.656739 4.721019 2.555234 2.638327 2.098838 3.549927 2.143317 6.619476 2.388507 1.531609 2.270424 1.818463 5.414431 3.354544 1.336277 4.052711 2.304024 2.201784 4.589545 1.46587 7.71018 4.152523 1.236113 5.265278 5.339293 3.005614 3.904053 1.470719 10.82265 2.800343 3.275134 2.159933 2.813037 3.017459 3.579264 1.599208 4.008071 1.495061 3.328179 2.796872 3.448147 2.41354 1.819775 2.757867 0.8464633 1.9879 3.198832 2.281621 1.809294 4.424134 2.57211 1.535939 4.316637 1.477156 3.509444 4.970888 13.8528 4.859735 2.842376 31.18587 3.337526 3.085789 80.4454 1.778386 11.70682 3.480878 5.830884 3.501484 2.655365 2.03057 3.687807 0.9144237 2.599805 3.903686 3.974318 3.579297 4.282484 4.980236 14.36908 3.204247 3.24531 2.270892 1.832752 4.487403 3.819967 3.076006 12.72244 2.047368 4.047167 1.229027 2.981531 1.441117 3.353537 2.308023 2.889986 3.85568 4.20061 6.177498 19.95906 2.281448 3.30321 2.741674 3.86629 2.321418 3.384018 3.802212 3.777637 2.822327 5.131629 1.637496 5.311877 4.565639 3.184855 4.065169 1.051687 0.9732633 3.274621 2.607711 3.802528 73.07056 3.125903 2.928464 3.010175 3.604194 1.157309 3.655335 2.421319 1.44754 3.471655 2.994892 2.143169 2.033314 3.325701 66.89445 4.44509 3.102453 3.241248 1.819373 2.215146 4.868855 3.957435 3.130505 3.647286 2.245914 3.572281 3.241943 2.961981 2.366757 3.519475 10.13227 1.456041 5.817788 3.406367 3.561652 2.758744 3.223441 2.063477 7.428547 4.025224 3.031367 0.8690431 3.118349 3.962942 4.549397 3.132729 5.628289 0.9832373 3.320052 0.9453578 1.087311 3.184207 2.510392 2.91714 2.871934 2.258259 4.890557 1.813591 4.013168 6.812315 3.409974 2.68011 3.3569 2.677397 2.40568 3.353804 1.78196 2.8675 3.172997 1.982221 1.822685 3.07381 4.494145 4.734849 14.01932 3.108603 3.92907 2.545653 4.069471 2.705291 5.037158 3.835873 2.75722 1.846925 1.627458 76.7445 3.761773 2.667025 3.455009 2.435591 3.07622 2.412371 1.386544 1.246629 4.922927 3.084613 1.822584 14.11204 3.926188 4.244254 2.267785 3.98097 2.749354 2.645333 1.670703 3.943722 3.191142 4.434131 2.898782 68.60944 7.33597 2.71216 3.978573 3.188277 2.347677 2.603714 2.162633 11.19788 1.23545 3.190854 3.714557 1.433015 4.099884 12.49025 3.465781 3.640399 4.018682 2.125036 1.678607 3.302473 2.903013 1.042942 69.84967 4.821962 1.189184 3.665046 2.420851 1.894397 2.740346 4.510619 3.396352 2.831849 7.232264 1.500299 6.801805 3.805103 1.402724 3.182953 1.059324 2.67239 3.459568 1.738225 4.879561 1.987937 1.890849 2.361326 2.705086 3.84169 2.59025 3.950868 2.920444 2.541852 2.786073 3.156259 0.9476774 4.547725 3.418217 1.542635 1.375666 3.359087 3.108328 4.043872 3.527364 1.020161 5.951721 1.296074 2.250556 2.973629 1.354945 4.48315 3.114237 3.963641 2.67835 2.875144 0.9040648 4.102718 3.1968 4.566509 2.882719 5.153177 3.885976 3.997117 2.216171 2.970587 2.144958 1.488598 3.135955 2.76079 1.255619 2.042117 3.547428 4.067267 1.804333 3.200619 2.463614 3.49362 2.133662 2.685828 2.843529 3.180625 2.518353 2.439436 2.828275 2.803023 3.014934 2.811505 11.7104 2.297218 2.213958 0.9870668 4.831413 3.693818 2.633345 3.249998 2.266915 4.651789 4.314369 1.81714 3.838291 1.778796 6.256946 2.132378 0.9592986 1.823548 2.178138 1.312732 76.92905 2.570022 2.985483 3.477006 1.165927 2.174261 2.874485 11.27736 4.719138 2.470039 5.772707 3.626589 5.164095 4.420407 1.719294 1.785839 4.051513 6.270315 4.654619 5.724071 0.8676096 4.169948 4.313769 4.872333 4.141977 3.967186 2.673963 3.253219 5.093753 3.703967 2.981035 4.005932 2.644722 4.121933 1.309739 1.969924 2.126856 1.751576 2.542424 4.103235 2.952842 5.718894 2.60254 2.734101 3.597318 3.886779 3.213027 55.73597 2.746713 2.502683 11.33036 77.40186 1.877513 3.862069 2.917007 1.290114 4.788431 1.620921 2.10249 2.5714 2.184605 3.058199 1.450847 9.500541 3.351399 3.286083 5.330828 4.80885 2.799065 6.363986 3.272862 4.543208 9.88611 2.11465 3.009875 2.309418 3.513092 4.273963 2.352561 3.616683 1.031596 4.494204 1.625853 2.334544 1.832368 2.904114 2.710305 73.76344 7.926235 2.683323 1.253258 3.086922 1.975969 4.496656 3.636185 1.88392 4.783258 5.163561 0.7989393 1.73847 5.001536 1.575128 2.579192 5.297231 2.361893 2.164501 1.868297 2.543368 2.625598 100 1.77382 3.658222 1.639888 3.545569 1.50941 4.409571 2.551694 5.86671 3.53387 3.931112 2.365538 2.736167 1.956098 2.934485 2.396427 2.871752 1.156558 2.522874 2.164871 4.613591 3.970239 3.345326 29.17813 2.619567 4.680846 2.657764 3.157876 3.104932 1.278166 1.874745 1.791712 2.47199 66.17075 3.606745 3.606547 2.440286 8.295647 1.085972 3.751194 4.084101 1.848029 93.34921 1.288387 3.532234 1.34158 1.323508 1.336307 1.835095 8.562103 3.980491 2.716161 4.119639 1.911052 4.073075 3.485841 1.78746 1.401492 1.888557 2.546372 3.852353 3.3025 4.03758 3.012618 2.779011 4.448133 1.401085 3.612418 5.370257 2.337057 1.668272 3.111571 2.38526 4.333573 1.758359 3.22511 2.559906 1.253082 3.052227 4.031654 3.380493 2.961038 0.9375465 1.811696 4.04064 4.341487 4.549927 2.277338 4.22754 3.327779 1.266237 3.596938 3.630848 2.296912 3.209483 4.839534 2.903763 6.972612 3.626564 2.654988 9.020694 1.922899 5.40523 4.896497 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 85.69953 1.840351 5.296213 2.225506 24.38658 16.49464 9.298789 1.307366 34.64188 14.64679 4.088296 9.238477 7.271392 4.504076 3.085324 1.387628 10.53632 8.313106 11.96808 9.950887 2.194216 11.80548 39.71844 23.55061 3.757177 2.782931 8.228009 3.219642 4.148542 21.92099 14.1367 2.041662 10.11517 6.286119 13.22716 4.956336 0.7575631 4.572345 12.83591 7.302638 18.84231 51.12791 7.731972 4.068052 26.53179 9.249318 5.202817 16.11646 9.583969 13.90503 6.022085 13.3616 11.82345 4.555575 11.10325 9.2995 4.995743 15.45281 12.75073 16.00907 3.294742 6.362738 94.00935 9.657014 7.606981 8.765377 13.08169 4.657854 6.977891 3.650611 10.45599 22.09674 8.090852 10.00293 28.13011 7.084658 25.29082 40.38628 5.919228 27.88876 14.83871 4.44413 10.28391 5.44305 12.37677 14.45901 10.40064 16.24839 5.176201 29.96424 55.9008 14.7307 7.157484 7.92152 5.834248 11.11859 47.45523 37.77165 22.37972 21.56823 10.36493 35.48249 9.815863 5.220791 3.816497 11.62358 8.320883 13.23995 19.68097 25.3305 14.90864 12.05705 8.761888 6.447302 28.71502 12.10233 30.51328 12.20257 35.5229 10.76604 79.34493 52.17935 2.960255 22.87395 15.39644 8.923449 10.10633 32.39787 5.410918 13.6735 46.38253 24.08896 7.618097 75.13616 36.12984 18.22947 22.76881 16.14018 11.46315 15.81895 78.31712 6.74682 8.082701 33.81462 30.59426 15.68996 10.43859 7.415911 5.729894 12.44999 16.88349 41.16838 10.9985 25.22123 7.537525 42.34185 8.660238 24.40206 10.29463 11.61575 4.324295 2.205976 25.73703 3.035836 6.822339 33.70979 0.3779589 41.14812 15.30454 6.84025 10.62795 7.844049 100 19.1707 24.67673 4.231997 7.049481 26.60029 13.70288 13.31589 20.40073 57.54543 10.51021 4.447758 18.09114 9.717867 15.49026 11.37872 13.88811 9.756916 12.18734 3.415084 15.81304 10.96294 12.95978 8.428167 8.192354 10.39344 19.77206 0.1835434 41.57475 18.22942 5.805423 8.682217 7.654469 6.188247 9.160653 8.775263 34.31911 6.219856 13.0749 6.3267 43.91817 10.26186 9.796406 20.75679 22.59214 42.06698 5.118727 0.94987 1.11166 35.83915 20.22086 11.78939 16.95404 12.99154 40.41282 1.03714 4.539129 4.722209 3.302619 8.193919 72.74536 3.287866 9.861433 26.64944 33.54157 52.88163 72.20536 7.694547 11.12837 31.89588 15.44093 27.14758 9.785114 8.542653 8.940049 14.48988 22.2676 8.598402 14.12198 9.539176 15.48883 5.761973 23.7998 8.667597 7.263234 36.94346 52.19957 4.995565 7.449714 22.44623 14.25659 8.494901 7.445689 8.277703 25.72445 27.61757 0.7718487 32.36222 8.209162 7.260994 17.33534 5.439888 18.48418 10.86223 16.09834 7.216825 1.01951 44.70214 2.830933 19.91759 73.38529 6.999543 5.901802 9.269995 1.432521 4.689303 18.59925 6.773595 7.872443 11.45692 9.945187 9.219581 32.58455 6.557193 7.000986 13.59193 16.93275 7.679929 18.21352 8.648197 13.59509 4.970027 19.72606 45.04107 20.36294 9.056241 5.135387 55.70607 26.63886 8.312261 7.848183 49.79436 7.71524 9.46513 1.598146 18.06547 8.103711 0.7040925 38.10646 24.08965 11.12661 8.585741 28.68444 38.1068 0.7934152 9.026855 23.52998 11.53829 11.87948 33.15408 4.980065 12.57685 5.611593 5.772336 9.356758 11.11987 13.12005 29.54302 4.011169 10.99268 16.26737 6.132364 9.74623 5.606276 8.271002 4.849519 10.45661 9.611745 6.711176 10.13297 5.245499 27.48406 14.26693 6.031504 4.440257 4.373159 8.933514 25.58326 0.7037489 33.22286 6.117473 7.699274 6.483188 5.050735 25.36161 6.929458 15.47402 38.79095 8.916681 14.82194 64.65744 13.54541 0.2594364 39.60691 6.957101 67.59363 11.11304 7.658862 11.08347 6.164596 25.9614 39.52342 46.01618 11.41373 41.52935 8.729662 11.94768 12.59772 32.78795 4.095961 9.987571 2.332699 10.9045 17.9417 15.28965 3.868571 7.80727 8.557229 23.12399 10.67544 7.271167 6.37807 31.3666 24.87796 39.16524 16.13259 22.55801 27.17597 18.44999 10.90629 9.74464 10.97095 6.871939 4.497711 16.81558 0.3096233 0.5381289 5.80444 9.626406 6.573256 7.61022 4.364045 12.43836 11.3308 16.96356 10.16145 17.71362 7.286224 0.6434854 6.890665 11.3811 8.312897 11.21918 49.71283 8.175986 2.92075 0.04797454 6.006727 7.505408 9.193138 40.33472 32.38251 8.098714 5.464036 9.882655 4.051864 8.962869 9.012395 4.899029 60.06854 8.695819 4.789615 12.30502 66.53982 3.787041 12.88961 33.68731 0.6633518 7.204649 9.163976 11.60935 36.26657 45.91367 9.79761 7.906475 5.185615 12.51731 3.018926 6.644967 11.71808 3.795798 7.13909 8.950905 3.25986 35.36401 39.33775 5.687774 15.16356 9.028378 17.38027 13.20965 14.34264 68.92338 18.40207 1.980699 4.889942 7.063678 8.896344 0.6829674 8.088436 7.589909 4.504551 3.767512 2.471388 15.2421 30.08678 45.12275 10.89438 8.321983 9.436924 4.807835 10.53854 31.41208 23.93234 25.35092 4.559859 6.752722 13.49748 1.321535 19.15714 11.35442 2.171265 4.259708 6.766794 16.06687 6.125326 19.53496 20.23386 8.968246 8.044094 9.007679 1.905642 27.84908 3.786511 9.256342 5.024028 10.02662 33.75034 12.13912 19.95862 7.980752 7.79598 11.53195 6.239679 8.965367 0.2267977 13.15786 9.896302 6.476559 75.42341 14.04385 6.392486 23.75591 4.491503 5.458248 0.6806209 7.993446 6.831356 7.534964 9.359238 31.52833 5.31013 15.37062 31.81264 9.674983 36.36276 5.956961 0.1240722 3.717928 38.34129 9.631941 47.96884 79c790f8-6efc-47f0-b7ed-dfa0645bf900 Erythronic acid Acid (Hydroxy) M000454 101 C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1 ChEBI:37655 C01620 d38a9ed2-81ad-43c6-aeb2-9abc15999412 Erythronic acid (4TMS) A154001 101 C16H40O5Si4 True False False 1 94.61233 2.315846 10.29388 6.911902 10.3807 11.36603 27.69305 2.02056 32.20989 7.90057 9.816208 12.38704 17.74451 8.803843 6.739099 1.305922 14.66507 13.07353 10.92175 17.44069 9.011701 14.22348 14.59867 9.697185 5.404977 2.339277 6.242815 2.895947 3.272986 9.951985 13.84931 2.453777 7.567444 3.745417 27.8962 9.534618 2.957155 4.405748 17.96985 14.37576 22.49408 19.64391 3.669975 5.827034 25.89363 12.25433 9.165192 22.6476 8.151362 13.59384 10.23627 32.97163 7.582969 12.93927 6.334055 11.95434 14.82564 15.74448 18.89979 9.536342 13.87014 6.609211 24.38185 18.61155 16.20057 17.73133 13.10857 7.265022 6.359066 5.145069 15.31892 22.46921 6.330655 5.447992 12.34305 11.37813 58.95549 5.341975 30.03038 6.461437 6.431332 5.334875 7.086159 10.75088 9.279358 14.23074 14.98904 2.503732 8.200747 13.10434 20.48064 42.2317 17.25363 3.875826 5.721671 17.49094 13.09898 12.48221 8.405939 19.95292 28.4693 24.25804 10.14376 3.522519 5.405559 9.448555 9.989654 13.45781 9.037892 13.74533 7.770411 6.601643 6.025822 9.318687 21.87221 15.61802 10.0863 13.81951 20.14848 23.88301 53.54253 9.175208 14.95221 13.36062 31.19917 14.2526 14.66838 7.520953 7.004132 11.30785 5.75323 19.09171 32.10364 8.404568 14.51542 20.45278 9.353421 16.13768 18.01032 8.888586 9.420084 17.27159 7.340151 10.84488 13.89553 8.443494 17.36855 9.413048 17.45933 15.41392 14.55638 9.869475 15.66541 9.629962 21.14993 18.7835 18.13729 8.5895 1.708282 13.08397 2.28175 9.077686 18.21955 0.5126687 9.77882 7.656224 8.385149 8.025243 12.08187 23.33662 8.031449 28.09618 28.83526 17.50743 11.45517 24.43943 13.47841 12.17024 41.05791 40.90493 3.857322 7.137399 44.41501 18.31149 9.762753 12.13953 12.12123 8.17856 4.685249 18.95673 21.54078 20.98697 5.591456 2.910519 12.50165 7.250633 33.66014 3.238267 17.96792 17.87477 10.1205 2.978261 12.11623 12.49004 9.265114 23.6929 40.45655 2.568553 11.04895 10.109 74.57957 17.42503 5.298256 8.151009 37.05313 15.5626 10.91278 1.029324 1.373782 14.5834 23.23407 9.259199 18.43414 10.46671 13.97068 0.8761919 3.846871 11.82195 3.021946 9.60208 22.17135 3.649466 10.06812 16.84899 88.66564 9.157959 17.4912 20.63129 9.001842 16.04666 17.78399 21.93208 28.97674 6.015083 14.25733 12.67121 34.86112 24.9113 9.916574 8.702408 12.83913 21.35553 8.83522 13.26044 29.86591 11.68831 100 11.13377 8.281366 11.18136 9.611938 19.8951 10.47931 5.109943 10.86648 12.54652 11.08306 0.8567537 17.2461 8.562103 11.65612 12.64108 13.98414 12.50948 8.750808 24.55696 11.64385 1.047778 58.47852 2.549093 18.10195 16.93807 5.807289 14.06476 50.86506 1.042344 7.517208 10.76041 9.875244 10.64072 48.7062 2.143428 6.021101 21.75075 10.81408 7.19709 40.05061 11.59929 6.098459 8.378741 31.48069 17.11784 7.024241 8.477962 11.48973 11.94294 17.10369 9.690012 4.895484 13.20515 9.066608 10.50172 11.82365 21.11006 6.804611 11.80769 1.216594 15.84194 6.498592 0.7375012 33.72738 32.40859 13.14673 14.0838 10.93102 19.35421 0.746801 6.871169 24.9711 11.4087 4.169941 40.41114 3.312661 7.100966 8.813671 7.361529 6.100464 15.36241 11.23884 36.35663 8.10648 68.71938 10.31896 4.098691 31.50865 3.540154 21.92744 10.51268 26.649 8.011897 10.52364 8.131429 4.135632 10.22601 8.880048 14.03949 4.061717 8.729968 14.12616 2.785755 17.53308 6.781135 4.407819 14.72476 11.8919 29.21738 10.98698 9.796536 18.2179 8.663692 12.31405 17.05322 25.4397 15.57733 34.18679 23.45625 10.92146 11.0534 7.718144 6.425596 12.39511 12.96003 18.24232 30.61386 24.42973 11.21518 7.571628 23.31574 15.78822 3.136262 9.003304 3.348873 17.41358 37.04837 24.56897 7.466662 10.06095 5.876401 13.90433 9.561625 10.94938 13.13459 13.73923 33.78613 34.11261 11.42613 23.11119 95.45245 18.37002 42.60539 5.973619 24.85026 12.56297 6.653726 24.06157 8.068039 21.5555 6.312995 5.685338 8.96199 5.68261 7.889273 44.02518 10.58578 9.923786 16.63937 9.346448 9.718166 26.37207 10.96136 36.55814 10.3136 12.88058 5.824323 14.44844 13.93498 8.944649 38.23381 8.203529 16.95698 22.79808 14.5251 14.76761 10.12434 10.51048 18.67264 45.73056 11.34928 16.17924 15.86244 4.598116 11.18147 12.42938 1.007186 25.94594 35.00935 8.453243 24.70537 68.76296 15.13126 10.75469 7.768742 5.760655 4.024369 14.3729 8.236447 6.002632 9.026606 8.718447 6.108374 14.93975 39.59761 12.01248 32.95236 13.35046 9.615104 13.4329 20.25967 23.60791 9.198337 1.678847 14.24131 14.05865 15.2264 10.92854 1.635269 11.1718 4.110407 3.466119 7.038113 18.46912 14.72709 4.783533 41.0025 13.56871 34.09972 13.47412 23.81631 13.99588 11.48841 46.70483 2.007745 12.47728 13.02103 3.437303 6.486746 13.95464 11.53877 9.186308 48.20771 38.96419 8.101234 8.655548 12.6049 2.158985 11.38585 3.033221 5.29416 10.01586 15.2663 12.61973 7.981738 20.27881 18.61885 14.40087 9.795201 9.281975 11.9854 18.1506 9.31249 23.58737 19.79352 23.8064 13.80935 43.89329 5.155364 6.792344 9.467739 8.229981 27.22924 8.911895 11.219 5.417378 21.70959 11.78448 14.96105 14.21633 8.831262 6.50412 42.37891 14.7808 16.91645 fef9548d-fb86-4e76-bd10-9cfd4eedd3f3 NA A309001 101 True False False 1 28.86232 40.37365 17.26059 64.43745 16.75382 25.74833 17.88635 15.31525 7.948155 18.10212 42.08481 60.39335 14.62671 26.20623 22.29267 53.72785 7.927162 24.26124 38.02739 35.17351 22.20344 10.13872 66.87663 60.52909 10.0034 13.28977 14.71364 7.621539 31.74691 24.71714 20.21703 24.65174 41.69849 18.97024 21.39699 12.27652 100 10.67074 53.4467 48.60801 18.66162 36.1508 21.22772 20.10692 40.16718 8.059951 29.30153 13.19675 25.49059 59.82151 30.0092 10.46963 26.87462 20.41829 19.23103 14.6984 18.42724 10.2642 17.47072 12.73394 59.38272 57.97157 31.71246 14.40048 32.66826 21.15899 25.01271 37.23755 41.31315 18.39238 20.71359 17.0478 8.217293 62.66548 8.989148 14.76486 23.22309 54.00571 12.42791 35.86232 7.946289 25.30921 36.66456 20.15922 18.62627 21.14876 15.84969 24.39795 22.83644 25.99216 25.26674 28.22062 dbf497d1-4529-4457-841e-9d33cdf22b1c Decane, n- Alkane M000515 101 n- C10H22 InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 124-18-5 ChEBI:41808 dbf497d1-4529-4457-841e-9d33cdf22b1c Decane, n- A100003 101 C10H22 124-18-5 True True False 1 2.97144 1.335443 3.493937 3.036572 3.287081 11.94245 4.767558 2.176332 3.561916 2.39958 4.843892 3.297419 3.877695 1.269539 2.03062 2.602263 1.453716 2.937928 3.724797 3.300342 2.608247 3.222632 2.826537 2.226616 2.285957 2.143033 2.652416 1.773927 2.656067 5.29406 4.528903 1.278682 3.818918 3.316535 1.941553 4.339256 2.316794 8.501322 1.580006 2.162005 6.44778 4.802001 2.411455 3.899516 1.292673 10.60342 2.547683 3.245875 1.840989 2.837905 3.301423 4.00422 2.753704 4.032614 1.55862 3.319012 3.136762 3.142762 2.852396 1.34657 3.223611 1.436839 2.894179 3.34442 3.065029 1.621632 4.464812 3.369277 1.280825 1.786378 1.308583 4.391134 6.384583 11.67508 4.685311 2.217383 37.85629 3.959069 2.753596 78.84561 3.08827 11.95985 3.731876 1.85871 3.377813 3.718813 2.768718 4.251557 1.387397 1.849794 5.33988 3.837302 2.393853 5.872303 3.931822 9.912782 3.067204 3.272098 2.120559 1.358073 4.717937 3.201596 2.757102 11.18124 2.13218 3.129945 2.117477 2.933909 1.255481 4.387957 3.279068 3.545786 3.050078 4.083334 5.36617 46.2612 2.631621 3.597473 2.886138 3.491691 2.549728 3.40201 3.956182 3.182602 3.419234 4.381652 1.816183 2.74947 3.944337 4.403066 4.437198 1.598286 1.853945 2.974809 2.515643 4.11276 100 2.688446 2.891341 2.851183 3.48045 1.946384 3.906613 2.76462 1.726572 1.767748 2.629641 2.048951 2.1748 4.585071 70.72494 4.840353 3.860889 4.626709 1.420711 2.694337 3.728894 2.95095 3.43435 3.392481 3.604976 3.399369 2.835895 3.862262 3.111896 3.668063 5.648857 1.40874 5.100482 3.626747 4.797642 3.423728 3.995933 1.95287 7.555973 4.121433 4.480309 1.67707 4.20246 2.963902 4.439466 3.353883 7.193959 1.535172 3.091846 1.774385 1.995923 4.671012 2.764884 2.147601 4.14501 3.602094 4.667637 3.410797 4.443276 7.18752 3.465539 4.151605 3.938766 2.533972 2.971114 5.437617 1.329274 4.002179 5.069171 1.529044 2.537141 3.820725 1.043844 4.601219 11.60361 3.352538 4.583607 3.51001 4.283896 3.323444 5.40994 3.455968 2.21077 1.488354 1.24681 81.78303 4.631557 2.262936 3.013404 2.078789 2.697045 3.886064 1.390469 1.2023 4.342819 3.654469 3.081275 12.635 4.102287 4.362704 1.990118 4.169943 3.173784 2.123251 2.825555 4.127253 2.009187 4.75574 3.08155 72.50921 9.32151 2.862719 3.509995 3.354797 2.168906 3.157932 1.857107 10.55252 2.055409 3.311386 4.206593 2.481134 4.608851 13.00922 3.612729 3.428015 4.497961 1.681184 1.298716 2.619304 4.034784 0.3606786 77.90793 3.975753 2.176861 4.096403 2.834656 1.734369 4.025535 4.130863 3.371249 3.253231 7.160185 1.456954 6.408897 3.745506 2.419831 3.614011 1.786071 2.943834 2.922089 1.454307 3.357387 2.038431 1.479564 1.959436 3.259464 3.133299 1.996066 4.327544 3.784959 2.248557 3.243349 3.669375 1.345304 4.981225 3.521054 2.037085 2.419624 6.174951 2.323873 4.136652 4.320038 2.098553 5.317971 2.54198 1.73091 4.027181 2.28702 4.415142 3.3841 4.235967 3.478449 4.010618 0.9219513 3.297684 2.729773 3.626025 3.804885 5.232269 3.397917 4.233228 1.78924 3.713033 3.178101 1.451335 2.208005 2.422691 2.33339 1.512725 3.313101 3.501618 1.531216 3.22833 1.95081 3.533534 2.645597 5.910145 3.955004 3.486105 3.987398 3.682739 2.676013 3.327647 3.609096 2.962482 10.44455 2.111208 2.320605 1.673191 2.505401 3.859988 2.041441 4.158474 3.042405 5.286713 4.83464 1.392314 4.245 1.649512 6.047296 2.089714 1.558961 2.582215 2.054305 1.976223 88.2599 1.458581 3.370765 4.13412 2.078568 2.962459 3.478206 12.04765 4.425813 3.246616 5.87503 3.88147 4.768972 4.242143 2.240611 1.575869 3.118945 7.911874 4.082685 3.14296 1.4579 3.978616 4.402419 5.310354 3.902307 4.012437 3.282581 2.550208 4.89444 4.266681 4.421673 4.274471 2.135955 4.965348 1.249238 1.593194 2.473051 1.971564 2.380229 5.327963 2.931012 5.089347 2.940105 3.12025 5.178504 3.534281 4.534935 51.19313 2.151394 2.831297 11.5984 90.93292 2.011311 2.730608 2.452278 2.153936 4.768125 1.285476 1.759628 2.420149 2.276825 4.170844 2.459761 16.51792 3.877743 3.822849 3.073525 4.909173 3.812782 5.749363 3.410548 4.265501 8.478688 3.157554 2.536721 3.53915 3.81401 4.193553 2.345978 3.830817 1.892078 4.265422 1.711084 2.206737 1.879943 3.091645 3.060704 69.28423 4.007486 2.430643 2.322945 2.877544 1.347721 5.498118 4.344974 3.019488 3.848577 6.564179 1.357364 1.408634 4.777407 2.195817 4.009244 5.753421 1.855976 1.926056 1.720257 2.483753 1.828694 81.30852 1.390655 3.772051 1.247458 4.281024 1.342392 4.561567 3.372732 2.29449 4.323206 3.415792 2.315735 2.618383 1.870717 4.088236 2.291223 4.099062 1.978069 2.044238 1.869875 5.089298 3.348524 1.359522 34.5026 2.910112 5.51379 2.385937 3.432726 3.206102 2.050891 2.65172 1.479263 2.80203 57.13612 2.810049 2.995312 2.710652 11.7943 1.851712 4.391059 4.29285 1.947774 88.01049 2.067778 3.524182 1.303612 1.255799 1.617607 1.801342 10.4205 3.984766 2.310512 2.403597 3.438688 4.418195 3.784382 1.439232 1.828488 2.424166 3.657358 4.069357 0.8043084 3.345953 4.275849 3.876043 4.188035 2.628867 4.751906 4.551275 2.956897 1.842342 3.666513 2.134775 5.101589 1.3124 3.799438 2.396929 2.193211 3.568045 3.71705 2.966928 2.246271 1.395797 1.454949 5.06421 4.261533 5.384211 2.009728 4.003813 4.458333 1.231205 5.553373 3.749024 3.148072 1.771514 4.961609 3.436575 6.556875 4.823282 1.798949 3.085815 2.179395 5.053665 3.711952 7293d156-ae0e-4d19-9ee5-f31d191d7f92 Tagatose Sugar (Hexose, ketose) M000622 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 87-81-0 ChEBI:49091 C00795 e668dab1-bdc9-46aa-98ab-9da723ac55d2 Tagatose (1MEOX) (5TMS) MP A186006 101 C22H55NO6Si5 True False False 1 3.514646 30.64745 42.04728 11.42439 21.24485 40.67742 18.63887 23.56067 27.1993 37.12544 10.81478 38.35258 2.064829 29.71399 37.09129 34.71981 43.76744 5.701997 16.60316 30.41752 3.431181 29.12546 2.732687 34.21303 20.33177 26.18005 3.665918 23.69453 36.46488 42.67448 0.9558773 33.31231 35.11861 28.3161 21.48117 40.44162 29.57434 41.02443 29.99473 43.16446 20.35494 31.76039 58.28248 28.01084 26.3204 35.55943 25.98305 43.93489 42.04353 17.24196 11.23975 40.72253 14.2063 40.82034 52.3713 29.88958 41.35759 25.58869 38.13352 27.35911 21.93478 26.38097 22.64549 44.02261 33.92758 29.86429 33.52168 24.64155 41.32939 29.0368 45.28917 16.61824 36.32269 3.805027 9.108787 56.51175 42.64902 38.48317 17.75423 13.98896 10.90498 22.23878 33.63554 10.48232 29.94395 46.13251 5.422474 22.33657 42.53767 30.34665 21.99998 19.27364 27.78987 25.11148 37.39616 27.29208 13.82022 43.52033 17.23728 42.08902 18.4981 53.78719 16.18126 23.78061 18.02297 24.14618 37.46796 42.41893 23.63778 34.10844 13.48158 20.0498 31.76985 9.77357 5.962835 30.20928 20.28113 23.77224 13.86807 23.17219 21.21386 43.83271 20.8112 36.0212 46.47707 20.70006 16.93641 36.56764 18.30622 26.87022 18.5112 32.26447 45.06116 36.62338 35.57127 3.036382 25.44044 22.11856 20.23836 22.3955 1.969956 11.30933 16.55752 42.73257 29.05431 30.71539 16.48719 17.58853 15.28975 24.17334 28.10358 17.44805 55.38849 46.90276 29.32372 18.623 45.10296 34.37927 13.62422 55.45951 42.43375 24.13143 42.03128 33.8194 27.02687 29.70273 32.23173 33.94772 41.6613 17.0647 27.59793 0.7646872 15.78038 28.39399 32.91469 43.66934 27.21808 40.70998 33.45985 48.4935 39.51871 84.15268 39.21185 7.914887 21.18771 12.04243 20.71505 30.53075 2.18921 2.350029 18.53198 36.76251 32.16576 18.92754 15.15008 18.55498 2.505406 29.8959 36.37097 26.72871 20.90143 18.98947 38.93531 25.03609 49.19522 13.27213 8.164802 51.62009 25.02495 24.75 23.24983 24.66985 34.09242 21.60292 51.5907 32.63018 29.04662 16.83737 34.21507 18.12982 42.34141 100 11.85774 30.45744 24.11502 22.89575 30.774 27.31679 36.72791 13.88445 16.43345 1.977935 24.57054 35.91343 35.61675 23.36677 23.60408 19.81233 27.61173 50.60652 2.154183 3.14105 37.20399 15.03298 4.633397 28.48597 44.60019 3.019439 39.42319 20.89911 28.88781 48.02422 41.25698 37.33789 6.439281 43.4924 49.33268 26.13804 11.68925 19.78176 40.75754 60.61462 28.96201 31.40783 15.87184 28.86287 24.41792 30.44457 13.08801 18.50933 40.43496 18.23513 22.09143 40.80414 1.853576 27.15163 36.24953 1.790595 5.237765 40.44051 22.92336 25.27229 2.279597 29.08275 36.05208 36.9879 31.7965 16.85795 38.57415 45.57668 28.341 40.32838 30.266 25.68953 38.70708 54.19085 22.34925 14.53881 61.21973 31.97429 36.19408 51.15172 44.35535 40.13221 26.93369 4.841002 16.44124 21.14683 36.14988 31.53484 18.46008 1.383002 22.5087 25.83507 41.37479 28.77091 34.95095 26.61758 40.27145 23.87375 13.4992 56.23464 29.71344 14.43642 0.7096573 22.24128 36.036 14.27519 25.10577 24.90285 24.8456 34.65442 22.09365 19.72328 25.40364 40.99749 17.75161 36.94707 24.85205 44.78334 19.10473 3.644569 36.36618 4.280186 42.4622 29.80311 43.25389 16.43896 16.95878 48.2251 37.72669 13.80164 65.86457 18.45498 35.49423 23.78307 38.04756 43.66589 37.06506 0.8778172 1.001739 33.37795 38.74969 38.20719 22.56275 21.34453 26.10335 71.21644 24.56844 36.71317 20.12496 30.16681 0.9600443 27.78935 38.91851 34.67709 9.183193 33.6607 25.75578 0.2344068 38.5153 39.77443 20.21828 87.97505 19.32743 44.39068 48.27769 35.99436 31.22891 13.61863 46.49623 21.45045 12.79961 3.302552 22.3168 23.71078 0.8345634 21.80126 9.888962 37.35601 30.39261 21.28529 4.30715 38.5472 23.1505 20.49443 29.44697 23.77178 18.36557 32.57114 3.642661 31.67059 26.60738 25.39709 21.38921 31.1148 31.92793 31.48473 41.25695 1.644725 27.1397 2.944399 29.77634 32.01624 3.460963 23.7429 38.99691 21.38964 47.99673 39.28061 38.02301 24.40276 52.15769 18.72409 26.24974 30.1438 27.97762 2.892471 39.89067 2.388632 46.39716 43.81587 22.35106 31.38076 6.323229 23.52186 32.81495 27.80852 32.74483 41.05455 31.32114 37.02214 11.21595 35.79837 57.70279 21.43599 25.35803 0.6260512 60.1343 29.02604 47.3102 15.34199 47.31475 41.32138 1.749415 28.51462 24.28186 35.38903 26.21739 33.64628 13.43414 41.37452 15.18143 25.57107 0.4982197 13.80216 7.193776 43.83566 18.86253 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 7.979222 4.114453 7.227319 61.89185 9.636348 7.494194 8.494082 5.382087 6.92787 12.51215 4.544506 5.855129 24.99152 12.88564 4.698851 16.96917 12.21177 4.857226 14.67504 11.48595 23.77207 5.11569 2.709097 8.524378 8.325294 7.711139 11.52312 9.956694 6.410174 6.942347 12.66257 3.321805 2.861862 3.192076 52.50328 20.94892 4.830086 5.235571 28.90298 14.96745 31.12377 5.83419 3.594443 6.63624 10.5017 9.776141 11.01322 4.772198 9.954627 42.18602 18.12625 45.26302 7.565604 2.617637 7.698067 4.181747 22.62671 14.92743 10.78268 5.93518 10.87895 14.75611 9.386563 7.566663 4.623877 10.66358 10.44987 28.73239 9.160296 16.81776 10.17745 11.70149 8.377658 7.732421 3.332471 12.8024 48.92744 18.56438 5.267342 2.590257 8.769123 23.69297 12.60207 7.118731 17.89702 5.019212 4.520771 8.360418 50.55831 22.43185 23.19549 10.32688 4.343064 8.25244 12.86411 3.801522 6.601744 60.9812 12.15059 14.99469 6.025382 8.503421 4.501589 2.617375 6.409452 9.020237 29.42985 3.317964 2.862524 11.59603 24.12292 28.71808 15.25287 12.1138 7.666258 12.28716 9.786634 8.529476 6.526199 10.47744 69.9198 18.67878 6.010086 2.928467 3.288224 18.14131 7.040799 11.22126 6.507122 9.063567 24.50614 100 15.46421 8.951631 11.06247 6.193853 6.155234 30.3505 2.08443 4.208504 15.51581 16.28226 8.199511 15.99595 32.61721 8.745156 13.15709 15.46542 7.460093 10.47769 6.112266 10.0761 18.18943 9.774682 4.825896 9.524019 13.29597 11.1393 11.03915 12.08022 10.99091 6.197143 8.355544 15.74644 12.17834 6.123521 3.628765 3.696229 10.76847 5.101232 5.50343 6.679901 5.830462 22.09447 6.367134 20.81714 6.19252 12.18231 14.87993 9.38968 14.74721 8.482722 15.21377 16.56317 7.293259 6.133602 30.19863 38.84838 2.810663 12.1222 3.585022 6.356401 6.147734 4.417306 9.360271 9.8634 8.886633 9.724089 9.285985 10.7476 36.99812 4.194786 31.32744 21.91044 2.226377 7.405643 7.193232 7.790772 8.98525 19.13954 8.955958 14.79012 2.117507 7.640635 4.381114 15.2166 7.722844 4.691622 3.841498 11.60521 23.11781 25.90083 11.32386 3.198236 4.658781 2.519801 23.55365 2.205385 21.55453 8.16363 5.630912 10.35305 27.18353 14.67196 6.475739 12.83245 7.272181 10.62653 5.863646 6.198373 5.869548 31.38071 16.34972 14.26308 3.744498 16.2232 23.10844 22.54718 9.62759 10.31477 10.39713 3.862004 7.840256 2.910988 9.036674 7.303968 27.30082 26.19034 11.25103 11.55827 11.22564 11.17166 12.77233 12.77579 11.15512 9.327088 16.261 7.795939 c0c609c6-a2ee-41b4-aeca-9fd2935dc55e NA A144006 101 True False False 1 5.150729 1.65889 3.493963 1.374133 3.247072 4.92321 3.651582 0.9086155 2.196589 4.108388 2.740255 1.964006 5.219058 1.872954 1.310804 2.725228 1.767246 3.165894 1.57122 4.496999 1.485058 2.885065 2.867505 2.382543 1.619281 2.483011 4.007054 2.454012 1.766123 4.098024 5.842147 1.601995 2.648234 2.134506 1.685364 3.059535 3.151521 5.356962 1.251039 3.851241 6.074939 8.153072 2.899137 4.548034 1.738916 13.02048 2.061056 2.58654 2.341279 3.161053 4.13472 3.294549 3.529122 3.159079 2.899085 2.815906 3.779653 4.152313 3.063496 1.764777 3.544484 2.822964 2.08034 3.277364 2.667921 1.281002 3.201337 4.708277 1.72238 1.959342 1.662824 4.776305 5.652189 14.46758 3.190061 1.436418 63.20953 3.814467 2.018024 91.94753 2.044526 15.0669 3.213764 1.607869 2.187213 2.327976 3.756284 4.605866 2.52695 2.568843 3.83695 3.435341 1.8663 4.169965 4.214848 8.396015 2.259127 1.96059 1.564562 1.997456 3.682862 3.716437 1.809171 9.129107 2.984692 3.319328 3.636647 1.76271 1.705674 4.916312 2.240452 4.639759 1.42476 3.971822 5.501106 34.92077 2.898276 3.8796 2.25317 1.845059 2.669402 4.508512 3.304884 3.653507 3.435635 4.035163 3.86715 1.246224 4.176562 5.780319 3.171669 2.987392 3.446059 2.367146 1.899616 4.696579 33.46187 1.814786 3.155116 4.174275 2.450657 3.746621 3.979182 2.040678 2.045995 1.735026 2.322659 1.50797 2.657554 6.019937 73.01502 3.525999 4.140965 6.064925 1.905143 2.040334 4.825176 4.192785 3.592824 3.084694 2.718736 2.467965 1.12088 5.179325 4.106637 4.692334 2.951296 1.033593 3.689538 2.48912 2.869872 3.532312 5.865934 0.4509749 4.290903 2.234274 3.202056 2.731711 3.188501 4.01174 2.872923 3.969004 8.97152 2.330679 2.607536 2.926145 3.647183 3.341821 3.254925 2.432671 5.153614 2.549955 3.010056 4.450338 3.43457 5.09964 2.682771 3.614923 4.010405 1.35323 4.428574 4.685839 1.725822 2.632604 2.376371 1.682136 2.365119 5.329838 1.19396 3.55988 4.570685 2.716786 4.325171 3.058196 3.036986 3.858662 6.639597 1.892892 1.544368 1.319759 1.688729 94.92053 3.125676 2.583662 2.187742 1.992384 2.781374 4.966195 1.686193 1.438772 5.159708 3.163626 5.352015 7.659347 3.478799 4.107252 0.8205343 3.241155 3.663372 0.9000067 3.477041 4.495733 0.9004734 5.514989 4.15959 87.04736 9.898018 2.362456 4.773876 2.329748 1.878358 4.592509 2.31629 13.61829 3.042856 2.749809 1.735413 4.430232 6.052533 14.06893 2.51432 2.136444 4.353007 2.333803 1.758308 3.35485 5.386709 1.417532 89.61621 2.1002 3.129422 4.00973 3.270644 2.307675 2.937938 2.193602 3.928771 4.155813 4.88941 1.625527 5.566417 2.744938 3.931365 5.303762 2.930743 2.755345 3.162732 1.847704 2.485397 1.386655 2.101104 0.4911756 4.757156 2.121119 2.173715 5.153855 5.097264 0.9794121 1.922302 3.631419 1.581803 4.279527 3.642798 3.248207 3.598327 10.93353 1.77686 3.114733 5.973678 2.91555 2.432928 3.920932 1.300746 4.381156 4.150979 2.575883 3.713527 3.158891 4.696363 2.664245 0.9874858 4.185712 1.870417 0.9134472 2.785652 5.170562 2.539064 3.324564 2.367104 4.586268 2.725532 1.491377 2.110075 2.772146 4.36076 1.97466 2.300328 4.818269 0.3151414 2.311927 1.958312 2.526689 2.833201 1.562927 3.14396 2.023512 1.74763 2.350965 1.750571 3.138902 3.70916 3.351352 14.23455 1.222731 3.302332 2.57284 1.296941 5.01114 1.030995 5.777389 2.240185 4.580179 3.333213 1.828315 3.713145 1.258106 4.293174 1.814417 2.339067 1.494793 1.22801 1.972668 56.57762 1.152399 4.93874 3.744901 4.41803 4.288046 4.782236 13.73839 3.64906 4.986775 4.624462 4.122146 3.01732 2.38314 1.738123 1.617981 1.870405 7.352508 4.905956 1.613259 2.654953 2.58833 2.809022 3.908612 3.147005 3.690749 4.237584 3.309164 3.753844 4.076834 3.282863 4.110514 1.134526 4.572262 1.700761 2.161989 2.833424 2.745488 1.628494 4.577509 2.341406 3.551443 3.044802 3.04024 3.421842 2.881684 2.877499 58.28592 3.068054 3.022595 9.718946 55.36008 3.232332 2.257865 2.705502 3.746343 3.473198 1.634551 2.356659 1.080498 1.538321 2.951184 3.881633 3.104896 3.280433 3.586509 1.401252 3.852993 5.562819 3.551869 2.905636 4.284606 6.04784 1.956444 2.63933 3.175417 5.028541 3.382134 2.797058 3.716703 3.549545 3.306741 1.535732 1.851057 2.369401 2.497824 2.272103 49.70565 1.984557 1.858699 3.730525 1.947766 1.866731 5.150229 4.117665 4.755476 5.189543 7.022791 2.279129 2.126903 3.715272 3.069566 2.63316 5.077519 1.91293 1.467944 2.564178 2.070912 2.206171 100 2.065722 3.42122 1.702731 4.01328 1.69232 4.720305 4.292897 1.472614 3.565286 1.966161 1.654912 2.709202 1.433886 5.249205 1.674165 3.069421 4.113107 1.235758 2.512344 6.595505 2.138557 0.8423578 24.66822 3.419611 5.291742 0.9015669 3.360575 1.732938 2.731355 1.821244 2.210573 2.802212 46.73426 3.58626 3.727792 2.728349 15.75609 2.781832 4.688298 3.17128 3.049284 37.2495 2.896101 4.171467 1.517017 1.47738 1.210276 1.479727 4.387291 4.440354 3.116385 1.451952 6.194221 3.690505 3.182238 1.213557 1.18346 3.751443 2.932193 3.450205 1.080415 2.625732 2.600251 2.842236 2.977167 4.052369 2.443901 5.170058 3.867577 2.657345 4.002553 1.686548 4.151943 1.793852 4.029137 0.8884702 3.573431 2.773643 2.45232 3.132235 2.485065 1.932173 1.825233 2.556303 2.557384 4.647504 0.8424202 3.12202 3.046943 2.337092 4.013044 3.507618 1.710372 0.9995961 4.606201 3.256029 4.262058 3.794685 0.44414 0.9913902 1.978448 4.096906 5.023505 de98f3a3-8a77-47c1-bf30-a0edda2449a4 NA A264005 101 True False False 1 11.89204 1.643747 12.63107 39.573 1.888279 1.83281 9.176167 1.347654 2.108097 2.182399 3.629421 1.111833 2.874362 2.014237 11.72938 2.621511 2.241861 2.085834 1.45584 3.580946 2.78561 0.8398107 9.488517 2.505334 3.201476 29.5996 1.363049 1.692494 5.812746 6.481599 1.802943 1.416192 5.406323 6.792459 2.40347 7.270009 3.466698 4.362553 3.138091 2.01838 6.914367 7.972966 4.14982 26.72133 0.8956635 100 7.935126 3.33976 14.1899 40.10963 6.204851 2.381262 7.24445 27.72098 2.137457 1.272018 22.50158 5.62464 2.001404 1.561353 1.427114 20.18163 1.39096 1.884424 1.784276 2.971306 2.171205 12.39864 1.275947 6.628484 3.717266 14.31614 3.01404 5.131824 1.268663 3.210893 6.658723 6.064172 1.544318 2.887317 2.656974 1.25213 1.715078 3.257888 2.667035 1.637853 4.238314 1.118417 1.572011 9.279072 20.72382 2.356759 4.627731 3.636382 1.351563 22.12741 0.8121997 3.886014 3.905896 2.774771 3.46365 4.248895 35.49392 4.051778 1.495536 6.040648 1.692356 6.227343 1.883764 2.197352 2.715384 7.106924 33.41496 3.961342 5.882532 1.043625 4.922081 4.219502 4.057671 1.944878 1.359735 2.682099 1.87018 3.836535 2.184271 3.502873 5.190317 9.150302 5.657876 6.753433 1.440961 2.112542 1.106805 1.510075 2.307506 1.398432 10.19833 1.768453 1.450904 6.176666 1.835677 27.97499 22.38724 1.616089 2.810502 3.520382 3.093649 6.430213 5.463917 4.108636 23.61817 10.70881 4.39987 14.10983 1.068455 3.294647 1.413316 0.7343393 1.994275 1.788671 4.815442 1.683981 5.404418 0.9265695 1.777003 1.38805 3.21612 15.49975 2.287848 2.025109 1.489141 2.499902 1.796627 0.9570835 2.551142 4.025194 2.722666 7.865548 25.16349 1.406611 9.513286 2.298039 2.986021 5.531452 2.63513 1.720316 9.249581 2.194139 14.35061 3.574682 1.992294 3.070445 3.894773 1.151427 2.717134 1.082785 1.732179 12.50975 5.26298 3.048172 2.462289 2.352092 5.985016 4.197648 1.454109 2.018801 1.13805 1.224439 3.376881 3.695392 3.473565 5.13813 5.246907 4.981221 1.627366 1.713856 1.393937 2.846284 1.88632 3.471252 1.475314 8.724018 5.458158 5.841256 4.711995 7.243474 1.114329 4.309889 4.304391 1.348713 2.072214 2.238203 6.037357 1.478488 1.754673 6.859774 2.040107 1.891749 11.5701 9.285218 2.985673 6.508387 1.85045 2.952492 2.748106 2.087576 0.9704859 2.077139 5.04422 2.015846 1.834961 3.809808 1.900836 1.85357 3.594196 2.113909 2.394938 10.65528 2.057622 5.212698 5.569561 1.93268 a25ccd7a-ea11-4124-b88c-a168a5582f47 Nonadecanoic acid methyl ester Acid (Fatty acid methyl ester) M000715 101 n- C20H40O2 InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-2/h3-19H2,1-2H3 1731-94-8 a25ccd7a-ea11-4124-b88c-a168a5582f47 Nonadecanoic acid methyl ester A223004 101 C20H40O2 1731-94-8 True False False 1 0.7374693 3.55289 0.8775974 1.693923 2.644739 4.07219 2.208369 0.1139634 0.9670075 0.6223767 0.3894305 3.314045 0.7818447 0.6696937 15.70169 0.7509949 0.7754993 3.187545 1.347279 2.405788 1.461363 0.5064499 0.901456 0.695158 0.5770851 0.2107202 0.3912174 2.467943 4.381828 1.461652 0.2220715 1.955143 1.987109 1.664106 2.263027 2.504113 0.5882487 1.028859 0.7449868 4.197975 0.6035594 2.926046 43.79776 0.1009849 10.28111 1.971786 3.735818 2.205317 2.18156 1.841047 0.5046237 0.1523684 0.3244256 10.98579 2.510038 2.349648 1.504297 0.4951271 1.345466 4.148858 0.3878537 0.9322392 2.29741 0.4327223 3.514993 1.513772 0.7967435 0.1231245 1.037321 0.6672833 3.202549 0.07645302 1.342461 4.572611 0.5116183 3.918195 1.504767 2.384233 2.931813 100 1.941963 0.6168733 1.172529 0.8453553 1.863738 3.812206 0.8546298 1.014073 1.494636 1.319544 0.4345588 0.6819693 0.1552195 2.640733 2.607235 2.716571 80.67407 1.783411 0.3250307 0.9804358 1.756527 1.670379 2.299208 0.2009466 0.8875555 3.248913 4.576655 6.23629 0.1341955 3.47992 1.606361 2.825097 29.76423 2.776006 0.9479202 1.125155 4.941597 2.077523 2.530887 3.881875 0.1362936 2.523387 1.624907 1.006811 0.5223691 27.76961 0.3848107 1.029372 2.101016 0.1046003 0.7195399 0.5223225 1.31066 0.2936614 4.318204 0.08945411 0.7878038 1.302915 11.13505 4.470387 0.05968256 1.506727 2.699904 0.7748631 1.038164 0.7478907 0.8259569 3.086117 3.615041 8.455495 2.434824 2.966484 0.2788415 0.664813 0.1764896 0.6554664 3.659817 1.801313 0.8726771 2.717 3.087599 0.7114833 4.105579 2.519294 0.1351842 2.384905 3.723611 0.1852539 4.33678 70.35285 1.199839 0.6345752 0.719603 0.4030607 2.021022 1.442595 3.097385 3.307178 0.06448667 3.341175 33.98632 3.741275 0.966765 3.136419 2.967713 0.5581436 1.293974 0.44095 1.679088 0.9768459 17.68473 3.314127 18.0315 1.749842 2.438254 0.9161165 1.073416 0.7326221 2.105682 0.3492549 3.575623 1.864953 2.025417 3.57284 2.635309 0.07044317 2.784858 1.347261 0.7001511 0.6916685 1.13191 5.629813 0.7363445 1.172557 2.945192 1.239393 0.1022105 1.601692 2.766245 3.711185 2.170247 1.56165 1.103581 0.1444167 0.09072212 2.171978 1.656861 2.594182 2.676602 1.075146 5.284807 0.7122288 0.1112578 3.435923 1.358426 0.8473613 0.4436107 0.8423833 2.351 2.330702 0.0912922 3.62639 1.359788 0.1564521 0.9583564 1.00498 0.5707324 1.036893 1.903787 0.7392628 1.024221 0.6482674 1.604751 3.044215 3.319695 3.206008 3.195714 1.983845 2.167334 3.55809 2.527532 17.55186 1.343332 2.875434 2.185971 50.4846 3.541347 2.481061 2.267646 0.7063391 0.709296 4.85737 0.5662705 0.882013 3.341652 1.061466 1.838119 1.829931 1.211284 25.73714 5.496258 4.266545 0.3147957 0.08405545 1.126364 4.562685 0.9449188 4.826676 4.522672 0.07549037 1.632559 0.8721972 1.360844 1.080142 1.926478 0.2666202 2.200279 92.11266 2.564172 0.9615033 1.682986 0.2767581 4.139953 0.5032989 0.3925717 0.5674903 0.3708448 16.63851 1.961582 2.283671 0.4914045 3.599793 2.98154 2.874722 1.57507 1.932061 0.6312416 1.160487 0.7171446 0.6630588 2.301641 0.7799953 1.290066 1.050071 1.562168 87.3651 2.714131 2.715297 1.822523 0.6753076 1.009373 0.9616467 1.314773 0.1034721 d5ea417c-2991-40bb-a0b6-de3f513bc4bf Sorbitol Polyol (Hexitol) M000055 111 DL- (13C)6H14O6 sorbitol c391707b-e687-477d-9bf9-a3ea182d8da4 Sorbitol, U-13C- (6TMS) A193001 111 C24H62O6Si6 True False True 1 74.28571 74.28571 78.34101 85.71429 74.28571 74.28571 75.28957 78.34101 74.28571 74.28571 75 85.71429 75.18797 68.78307 78.63696 74.28571 84.03362 66.32653 74.28571 71.42857 69.68641 75.11046 80.86253 74.28571 79.19254 74.28571 70.25761 74.28571 77.92208 62.60032 75.18797 74.28571 73.26007 73.26007 66.96429 64.93507 74.28571 74.28571 74.28571 75.28957 88.23529 74.28571 62.60032 80.86253 74.28571 74.28571 61.22449 69.64286 74.28571 67.12565 74.34402 79.19254 84.86563 84.86563 68.57143 75.89286 73.30827 66.96429 75.89286 74.28571 78.47083 74.34402 79.19254 67.94425 76.69173 67.94425 64.93507 74.53416 74.28571 74.28571 74.28571 80.86253 74.28571 74.28571 77.92208 70.52441 74.28571 85.71429 74.53416 74.28571 64.03941 74.28571 69.68641 72.63923 73.26007 83.21775 63.31169 75.11046 68.02721 74.28571 74.28571 78.47083 72.63923 74.28571 84.03362 75 64.78405 68.78307 64.78405 74.28571 90.90909 67.94425 64.28571 74.28571 63.02521 73.89162 75.18797 69.64286 74.28571 79.36508 64.93507 74.34402 75.11046 74.28571 71.42857 55.90062 68.78307 72.63923 66.96429 66.66666 69.64286 63.96589 73.89162 73.89162 79.36508 71.42857 74.28571 66.44518 69.12442 77.92208 74.28571 61.22449 61.22449 80.0628 80.10681 83.21775 74.28571 71.42857 69.64286 62.5 80.86253 72.35622 66.96429 80.86253 64.03941 74.28571 62.60032 76.32094 66.96429 63.02521 74.28571 84.03362 73.89162 91.83673 74.28571 82.41758 84.03362 68.18182 66.44518 61.22449 66.44518 79.19254 74.28571 76.92308 65.54622 65.93407 91.83673 74.28571 83.21775 75.89286 74.28571 80.0628 66.96429 74.28571 70.52441 75.18797 67.49156 62.60032 68.02721 77.38095 67.12565 74.28571 100 71.42857 65.21739 75.18797 74.28571 74.28571 65.93407 81.63265 77.92208 76.69173 78.47083 84.03362 75.28957 64.78405 66.44518 79.36508 77.92208 76.69173 83.21775 66.96429 74.28571 78.63696 74.28571 74.28571 63.31169 79.36508 74.28571 79.36508 74.28571 64.78405 77.92208 68.57143 69.64286 70.25761 73.59307 74.28571 64.78405 74.28571 74.28571 74.28571 58.44156 69.76744 66.44518 71.42857 77.38095 69.76744 74.28571 74.28571 75 70.52441 84.03362 74.28571 72.63923 85.71429 74.28571 84.03362 65.21739 74.28571 84.86563 82.41758 75.85335 82.41758 70.52441 74.28571 74.28571 58.44156 82.41758 72.85714 44.33498 68.57143 74.28571 74.28571 75.28957 73.30827 74.28571 78.94736 84.03362 74.28571 67.49156 60 73.30827 74.28571 74.28571 74.28571 81.08108 74.28571 74.28571 68.78307 74.28571 77.92208 66.44518 74.28571 76.53061 82.41758 72.02881 64.78405 80.86253 74.28571 69.76744 66.96429 70.25761 77.92208 79.19254 67.12565 70.52441 74.28571 82.41758 74.28571 63.02521 74.28571 74.34402 62.5 74.28571 73.59307 76.92308 74.28571 79.19254 67.94425 72.85714 75.85335 64.28571 74.28571 75.28957 77.92208 90.90909 84.03362 78.94736 61.22449 75 75.85335 68.02721 73.89162 80.10681 84.86563 76.53061 78.63696 75.85335 65.93407 72.02881 69.64286 76.69173 74.28571 65.93407 77.92208 67.49156 70.25761 74.28571 73.30827 73.89162 74.28571 74.28571 79.36508 64.93507 74.28571 77.92208 70.25761 74.28571 68.78307 80.86253 78.47083 67.94425 74.28571 81.63265 68.78307 73.26007 80.95238 70.52441 74.28571 84.03362 61.22449 74.28571 73.59307 61.22449 67.94425 77.92208 64.93507 66.32653 98.9011 65.21739 82.41758 85.71429 74.28571 72.02881 74.28571 64.03941 42.85714 78.63696 76.69173 77.38095 62.60032 74.28571 74.28571 64.93507 79.19254 66.96429 83.21775 66.66666 74.28571 80.86253 72.85714 77.92208 79.36508 70.25761 79.36508 76.32094 74.28571 75.18797 82.41758 80.86253 80.0628 75.89286 76.53061 70.25761 77.92208 93.75 74.53416 65.54622 71.42857 72.63923 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74.28571 63.31169 74.28571 69.12442 75.18797 61.90476 79.36508 84.86563 72.63923 80.86253 67.12565 74.28571 78.63696 73.30827 44.33498 74.28571 71.42857 74.28571 74.28571 63.96589 74.28571 73.89162 85.71429 73.89162 70.25761 77.38095 71.42857 74.28571 78.63696 80.86253 74.28571 78.63696 73.59307 68.02721 79.36508 77.92208 74.28571 75.18797 77.38095 61.22449 66.96429 68.02721 68.57143 74.28571 68.57143 74.28571 65.93407 73.26007 83.33334 75.18797 80.86253 74.34402 70.25761 74.28571 82.41758 84.03362 74.28571 76.53061 83.21775 77.5076 84.03362 67.49156 76.32094 82.41758 77.92208 60 77.92208 84.86563 74.28571 71.42857 73.30827 80.86253 84.03362 bd653469-55dc-4409-8ae5-a49fd4373018 NA170001 (classified unknown) A170001 101 True False False 1 73.20639 21.43668 16.32096 58.28055 29.875 18.38101 33.17871 56.428 7.841709 10.28647 26.97945 18.71396 21.02665 10.54634 41.99808 7.564238 38.95894 15.84689 53.78991 16.13861 43.49911 29.92151 68.5405 67.94599 69.35492 41.49724 19.39174 22.27951 43.31104 17.37464 79.54353 17.69526 4.220723 30.13857 8.234961 32.24786 14.30044 30.58606 66.65422 29.54363 25.25229 52.9372 31.57006 46.14301 11.35556 8.490345 13.61738 50.32441 6.563549 19.76726 80.3941 63.07121 5.188576 26.82134 80.47645 7.215445 5.956808 4.308753 21.54852 39.30907 47.84101 36.29197 16.65316 53.42501 38.50727 51.53726 27.09159 49.52098 42.60349 18.28142 60.75545 10.7138 16.35661 18.47173 27.20311 47.39209 34.16284 17.8931 10.19262 56.03349 62.16365 52.2341 10.92237 20.94886 79.34144 23.81838 3.755057 60.15153 49.99525 69.18403 48.45128 67.43616 55.74853 42.00245 48.78505 46.58163 13.46177 54.25896 44.79281 55.64019 9.460777 87.95423 41.25254 23.69106 70.60249 57.54297 8.486925 26.35917 67.28154 6.616484 35.16878 57.70303 37.84986 30.57014 31.78545 43.73703 66.72614 9.042833 49.49529 13.7275 71.3243 54.32851 67.81254 57.4345 68.81535 21.78901 6.963383 8.235311 64.20905 72.76093 46.67186 84.61113 50.49734 67.63453 13.04326 15.6901 73.13806 18.26522 77.76009 14.06264 49.46527 82.21929 48.19077 55.54652 36.0269 47.77129 32.92178 91.29404 56.52048 25.13625 63.9593 15.94178 19.19876 52.79182 44.91375 11.82693 32.22659 51.25679 20.94889 16.50025 55.45131 68.36009 80.06254 54.49681 43.89961 7.137568 40.43816 12.14362 32.25942 9.090382 48.7049 80.61911 27.92986 17.62674 37.84375 32.67294 72.12213 38.30932 40.45695 17.19301 14.36962 5.970357 23.49561 38.6747 50.78822 17.49664 81.64833 16.05825 66.83268 19.13235 69.01856 60.23197 81.64989 36.65366 26.41823 4.750443 87.19873 82.65783 29.33447 29.82988 77.43053 62.96485 33.9544 27.89147 64.55141 64.57204 14.77135 43.44197 56.40974 60.90668 66.42189 60.59637 38.66507 17.07355 5.403977 42.30315 19.47284 5.256507 48.64698 22.24088 49.48677 52.73288 12.05372 59.38546 46.45193 57.35989 56.85459 83.4146 100 59.13783 39.6695 62.31629 68.47049 33.65933 17.53371 38.498 27.84668 5.669095 54.04015 67.03423 5.334085 19.47059 20.09463 16.67631 53.21654 9.554983 45.40023 23.95871 15.7878 19.91511 31.79721 22.03587 59.76865 42.89706 51.45139 17.6317 21.95058 18.50594 54.65648 58.30387 73.88727 68.18348 55.46725 41.98904 57.62058 54.63818 10.43551 47.73325 89.43004 58.42786 32.87735 76.28407 51.32459 33.08673 25.2002 55.89324 9.242522 49.20147 65.26782 33.9129 18.52669 50.12363 38.63912 28.92554 47.35024 62.73398 18.20144 27.52883 55.98681 34.19207 40.57676 15.07872 66.00419 29.24371 17.96059 40.89408 13.19675 42.06394 31.55907 34.51126 7.791427 66.91987 4.791104 65.04007 66.78547 6.599906 46.61744 60.84081 83.08733 54.89976 21.74535 23.66083 24.00179 50.96773 72.05902 31.30732 61.53226 74.29428 15.10443 59.95321 26.31464 76.25526 77.00105 9.812541 66.63468 51.67657 74.02271 69.7073 70.06256 41.49292 75.81963 42.92652 46.35798 30.48587 78.51571 55.98597 9.338771 13.01772 6.28632 44.21666 33.05517 69.02486 50.1997 10.16254 75.73246 30.48334 67.44017 16.43167 16.18679 41.77792 46.62111 32.96389 5.013168 17.99221 46.85677 29.72006 58.57988 49.82211 65.37811 22.8171 72.68523 67.99823 75.74502 49.09126 27.27678 58.80579 8.833272 38.71012 47.73767 14.59944 14.13954 56.94236 55.70065 44.52283 45.77755 11.73641 13.6899 11.62367 55.76531 20.27848 67.40775 34.60853 13.06683 79.67919 66.86133 6.127895 9.29378 8.864496 28.84526 10.06606 57.48422 4.258996 45.86307 24.02467 39.07436 33.33662 51.62726 52.9288 6.209454 72.96028 25.45365 37.20601 22.97021 58.75407 50.76591 10.11584 13.59004 80.98959 61.27032 7.390738 15.99817 35.52539 23.27142 9.32164 10.32056 42.81612 78.64671 39.02451 11.40112 9.90302 32.53119 64.47965 20.58783 35.64936 14.94596 15.79223 55.53638 35.59372 22.53926 80.3493 50.52571 14.88913 29.91924 6.015965 54.30363 64.07153 58.05494 33.02757 35.20173 20.28843 61.44428 67.94902 13.09168 17.57601 32.2016 4.796566 60.52003 6.552989 58.98854 27.91802 41.4536 92.22451 19.56728 6.442964 10.86178 46.52641 32.80376 68.99846 51.67155 8.601227 40.51752 68.636 28.6964 18.41136 71.21828 48.077 71.06722 52.15648 30.91523 26.59383 28.86391 90.66985 6ccc614b-a48e-4ec3-88dc-a5bfbd22a4e8 NA A223005 101 True False False 1 3.083704 4.033695 8.642125 4.358809 2.692123 1.502353 1.560105 15.76835 38.25781 4.797458 5.746422 7.766276 1.561814 3.176344 1.940141 100 2.467252 2.263409 2.747076 7.604803 1.925502 2.481353 1.621404 9.855792 2.378434 6.480206 1.917898 1.113427 4.129897 7.501225 3.930769 2.610782 2.889934 9.56599 3.089674 2.60339 5.505576 1.704358 1.971114 2.979934 1.752606 20.78885 2.362493 2.431882 29.48531 1.49195 10.10806 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 10.41305 0.8996994 0.4145755 0.8877615 4.328192 6.524776 0.9318194 0.7294964 17.44882 0.8243161 14.91703 2.56987 14.66068 3.775331 0.8198002 0.6249862 6.982677 0.6869642 10.17059 0.5385548 1.708735 0.5489951 8.682038 2.204984 1.726831 1.034885 0.7053468 0.7944623 0.6177435 0.5554571 1.263844 1.10798 1.699241 0.4844124 6.171599 1.247645 0.07066016 0.1891381 4.455478 0.6806044 1.235181 8.88871 5.289684 0.7082278 2.151329 8.621957 2.570082 0.5374693 8.661787 0.9256743 2.127303 1.602197 2.007443 1.267372 10.17811 0.755417 0.4805971 11.79142 0.7293664 6.911138 0.5174558 2.332581 0.4062565 3.290027 1.029517 2.716494 1.314439 1.081867 2.604098 5.407216 1.784925 0.6972376 8.782219 1.286962 0.8106021 60.2906 0.3212993 3.900672 75.16104 0.3643227 9.717028 1.243259 1.258548 1.715354 0.5705001 0.5854579 1.043484 4.522354 5.586879 0.332946 6.510529 5.796742 1.209122 0.9633351 0.6351536 2.344209 6.193608 3.902396 3.70617 3.083878 8.96309 2.876021 5.806569 0.9815313 0.723213 1.818163 0.6487118 0.6256534 2.074599 6.555671 1.652539 2.469297 1.118208 1.052685 0.7188999 1.835419 1.96876 1.82686 1.107571 5.597626 0.8050641 5.834806 9.821201 1.298949 2.844702 1.167987 3.04975 0.4738241 6.69976 2.455955 0.758722 52.78129 3.608942 0.6646336 6.190588 8.569874 1.336672 1.105846 1.685539 1.680364 6.681882 5.86234 3.874525 0.7565286 0.9939631 55.00961 1.400048 1.249744 0.2212721 3.321895 2.708822 2.424237 2.304428 0.5914513 2.892322 0.5395606 4.497291 6.197608 11.78245 0.552254 2.266693 3.302341 0.9361036 3.497782 0.4724111 1.064539 0.638953 0.4262604 1.367091 4.652466 0.5843526 0.7416567 0.4805789 4.578937 0.8874579 4.352508 3.772449 1.082582 2.186787 1.313538 0.6959595 2.488323 4.974669 1.287294 0.4385636 1.640004 0.8846599 1.854633 0.5731652 0.8222766 0.8144979 1.285493 0.8138142 1.922445 0.5728735 7.380242 0.8519304 4.575371 0.2428398 18.85365 0.2963776 5.834414 7.80802 0.3510382 0.8059698 0.6508176 0.8667727 1.153166 2.240851 17.52696 0.7630265 5.215206 3.558877 69.93898 0.7660589 0.7122037 3.727211 5.833125 4.937598 0.4377861 0.4352585 0.672982 2.903592 0.7478744 0.9848971 7.081368 1.705231 1.705558 0.870794 0.9069837 0.6483293 2.508456 1.49055 7.223268 0.9754272 0.7990558 2.294137 59.75798 4.328659 7.530947 1.281037 2.938382 4.990222 7.869998 9.221897 1.058551 0.9636839 0.8232913 3.684741 9.547381 0.8111293 1.150821 0.7521694 7.744868 3.040996 4.377886 0.4916041 4.461747 65.29073 5.01545 0.5456249 0.4115546 2.624924 6.774752 0.796293 1.064592 1.404984 1.175269 2.835534 0.3220069 4.016387 1.248366 0.6465756 1.712534 3.100188 1.321333 0.9391802 8.342807 1.124408 0.4548192 7.154479 2.648873 2.897557 5.28536 2.698261 0.6070434 0.7391626 1.056116 0.7024062 1.4554 0.9064797 0.6607595 1.069566 2.230225 0.4094835 5.530649 0.8850558 0.552849 0.6952659 1.881479 0.2603586 4.581579 0.6042805 0.9222227 0.6021025 2.773088 2.693939 1.832209 0.5134613 1.75012 4.404268 4.597779 10.09559 0.7485188 5.25142 1.579926 0.7226566 0.3180825 1.571936 0.8234655 0.2693899 16.85497 5.542012 0.8051217 5.110348 4.066054 3.121496 0.9750726 1.242354 1.967628 1.087157 0.56015 15.60278 0.6277389 1.655028 0.7814159 1.090155 0.7059379 0.4632088 1.462744 10.07512 1.038538 4.844367 1.200649 1.63551 3.028573 0.945229 1.425861 0.5216048 0.6665015 0.3592382 3.724962 1.321269 2.273196 0.9143155 2.022971 1.706247 0.6845902 1.856239 0.9791135 47.01636 0.4230411 1.520424 1.027351 0.6503139 3.384499 0.4605179 9.333159 0.5310798 1.341349 4.901413 1.175138 1.578169 4.9518 3.405028 0.1513891 6.42755 2.850578 3.903495 3.335961 1.20807 1.757627 1.377435 2.892418 2.732583 4.730639 0.9959261 4.827615 2.008266 1.471093 0.695847 1.466193 2.553781 0.8937202 1.136596 6.143004 1.333754 1.253327 7.519644 0.746658 0.9351559 4.22685 0.8838403 1.514325 9.191303 2.597611 43.47707 13.47264 1.63015 8.096197 43.30626 4.925908 7.251759 1.578905 0.7553867 0.7181492 2.388744 8.592949 0.1782165 0.1994374 0.8047788 0.6617879 0.7800707 0.6747102 2.368348 1.586777 1.090701 2.713791 1.41152 7.231607 1.42517 0.2399027 0.4571169 1.220877 1.376481 2.158904 1.693862 0.5462398 0.4670056 0.07810701 14.13806 1.273194 1.250629 15.22304 66.09233 2.674304 7.831209 0.8899306 1.432423 5.40847 0.9934388 2.331212 3.856805 0.8073521 1.033426 5.94235 4.629652 0.6710162 24.68275 2.082841 0.1837279 2.03198 2.302397 0.8743067 2.265906 100 5.223588 1.033694 2.645353 0.9987742 1.639441 0.8555605 0.754335 1.939051 0.4947301 1.599814 7.50481 4.238255 5.843191 0.2478625 7.220311 0.8223897 1.549629 7.827163 7.172445 3.071308 3.262901 0.6351234 4.494725 0.9178039 0.9209846 0.4768346 1.110426 0.6796684 2.824191 4.703878 1.634789 0.6639548 50.7095 15.34324 0.9491974 0.6579065 4.677304 5.748839 0.5771738 1.914328 26.81603 57.68985 2.624935 0.4712346 3.792321 0.7084282 15.64323 0.01832591 1.855513 1.185965 1.232784 0.3963663 2.691939 0.5357147 4.815984 7.749855 1.799466 0.7369946 1.063477 2.041804 4.970952 0.5237822 0.7792544 0.7194428 0.6568402 4.059358 0.5041098 2.479863 0.7660849 1.806195 0.7957166 3.28943 0.4928885 0.1415777 1.414028 0.5279019 3.151424 5.871747 4.008949 2.651697 2.375317 1.705621 0.5100094 0.3479002 1.040202 0.785971 2.100963 0.7283416 4.336506 0.4049729 7.023976 3.939885 0.7377642 4.077691 0.3497679 0.1949534 5.209424 5.238025 0.9770818 6.868215 e190484c-2c25-41c9-a4ac-a86011b188cb Unknown#sst-cgl-119 A255012 101 True False False 1 13.36453 0.965507 1.55558 4.017172 16.14537 1.696461 0.9261163 13.84955 7.665075 9.081452 4.010339 1.217393 3.426199 6.303481 4.395137 17.83164 2.47882 9.259532 11.8428 2.065049 1.867216 9.272028 1.945192 4.793534 2.187827 2.579007 4.150471 4.981578 2.958888 5.534885 1.556446 10.39296 42.229 9.868664 1.083772 1.965779 5.09375 13.31054 11.68661 10.52493 10.90124 3.825799 8.073739 4.654133 11.42857 2.450227 2.582306 23.60111 4.046981 7.056755 1.331332 12.97944 7.233786 7.870564 1.140941 2.640131 1.344754 11.27491 1.211684 7.468297 1.809099 13.38064 14.4799 1.944083 1.039798 3.560009 4.365128 17.75016 0.8805285 5.136255 1.635906 4.648481 11.84859 1.339708 2.360894 23.18607 3.801308 4.171254 3.657942 7.133259 3.648269 4.237325 17.41433 14.67909 8.224083 1.55845 17.58085 11.85138 7.433101 5.958078 1.174824 2.778622 12.59678 4.328201 5.908161 1.692849 3.732936 7.848515 33.95031 4.525061 1.858576 6.565098 1.285319 15.21437 1.757311 4.181597 9.554146 13.46587 1.717454 11.93968 14.79451 8.07443 3.010503 1.729999 13.27007 4.267532 18.19079 8.484351 5.8506 2.058092 1.416351 10.26932 3.55003 1.13511 7.944521 2.349718 13.37425 10.94596 1.500763 2.598126 8.675098 2.397698 2.393778 1.788745 2.518364 8.306101 1.078346 5.982105 20.35462 1.25059 1.546 1.70336 2.078742 3.985692 16.00195 8.503865 9.656637 3.226651 21.6733 15.02968 7.766999 15.70541 9.196699 9.349856 20.92853 15.76556 1.421069 1.797922 6.227086 1.074206 1.83163 2.071708 1.953239 9.11881 4.363701 8.974038 2.750928 22.41449 7.245403 5.549611 2.296001 2.082944 12.51472 7.186696 26.81301 3.832208 1.449988 0.9101249 10.88892 2.899697 3.849712 13.59278 1.519546 11.1856 3.272604 1.74924 3.686774 14.00334 3.056518 1.975747 3.022452 5.146061 0.8425702 1.165199 1.717874 13.74712 5.216493 1.240872 8.46518 5.480613 8.954277 4.012548 3.004804 3.423682 1.49477 12.41772 100 9.242634 3.362116 2.224144 2.214383 2.307555 2.127854 20.59801 8.096931 12.76965 2.875834 9.424596 11.11378 5.914219 11.40154 1.403622 24.27462 3.931541 3.252005 2.030786 6.575112 10.38443 1.197988 2.17537 3.73348 0.946858 3.488853 1.600124 17.48565 18.82132 1.108629 8.119157 6.029708 1.341128 1.19258 4.310532 10.99874 13.94286 0.9257345 10.58456 1.47643 2.919536 5.126758 20.31803 3.951142 3.823777 16.82273 9.157481 16.86227 e2fc11e5-1887-46df-b415-82313ce9b2bd Uracil Pyrimidine M000456 101 C4H4N2O2 InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) 66-22-8 ChEBI:17568 C00106 uracil bf7f8255-92bc-49ba-9f9b-a8f55f1e7a6a Uracil (2TMS) A136001 101 C10H20N2O2Si2 10457-14-4 True False False 1 0.1336938 0.1494287 0.3494074 0.4980821 0.5457565 0.1812414 0.07510076 0.4137368 0.05822223 0.05227368 0.1017869 0.4098979 0.8274884 0.0515393 0.323752 0.1051853 0.2148571 0.6110829 0.0568793 0.05262676 0.4726771 0.8606986 0.07261182 0.1393066 0.126139 0.2548597 0.3398213 0.222674 0.3012436 0.1410626 0.6890795 0.06474721 0.04088378 0.2058864 0.4293739 0.4269984 0.4315932 0.08900334 0.3276694 0.2450236 0.2964776 0.05807635 0.2084642 0.190079 0.1607955 0.1788518 0.2379165 0.1615532 0.3417074 0.7726654 0.03484634 0.1708485 0.491344 0.7117058 1.218716 0.491162 0.03309205 51.48991 0.3962395 0.3044949 88.78255 0.05910457 0.8820296 0.3151545 0.05955986 0.3461912 0.3541393 0.2099115 0.1937568 0.37083 0.2830742 1.363596 0.22169 0.2603911 0.1560539 0.08493208 0.184823 0.05777119 1.308139 0.2315548 1.850962 0.141682 0.3181869 0.4977204 0.08225647 0.3982252 0.1775477 0.3668789 0.5020972 0.235086 0.08485495 0.2480974 0.300804 0.7361675 0.2848248 0.3639167 0.3161144 0.3268922 0.9267189 0.239227 0.533528 0.4633955 0.2568413 0.1281567 0.1728424 0.03146648 0.5790362 9.698606 0.1721043 0.5621378 0.1808926 0.4180341 0.1647763 0.120812 0.03278671 0.1662858 0.04204954 0.2695025 1.05588 75.1377 0.2363183 0.4231607 0.4840668 0.06712262 0.4694164 0.8529801 0.2752293 0.05119302 0.6736935 0.3102056 0.4990428 0.4268955 0.4976581 0.1218454 0.02370518 0.09096169 0.283257 0.2319887 0.9782379 0.1554674 0.3574962 0.171725 0.3031313 0.4932336 0.1499881 0.4411481 0.9375051 0.08392861 0.3908107 0.2186535 0.3223022 0.3124793 1.483347 0.1589725 0.06224949 0.6117671 0.3350922 0.0925762 0.3278854 0.2349634 0.1415457 0.6994123 0.1643939 0.2110262 0.05516093 0.1297035 0.52171 0.5812856 0.3082819 0.4076161 0.08940167 0.2599069 0.3568453 0.5039939 0.08267517 0.08944084 0.1005713 100 0.4907316 0.2281119 0.1780151 0.06299059 0.5397233 0.3680094 0.4560019 0.4790854 0.1334687 0.8162711 0.3091014 0.4073323 0.1553597 0.145817 0.4317644 0.4657866 0.6705857 82.30402 0.5419616 0.08637822 0.4537072 0.2000792 0.8219685 0.2893419 1.153094 0.08599713 0.05672181 0.1863455 0.541898 0.1168701 0.08583429 0.3901315 0.191656 0.03785347 0.3707972 0.8046793 89.71935 0.3357349 0.05162194 0.3806401 0.2130477 0.6359084 0.1208308 0.4134712 0.5147045 0.7898371 0.2201756 0.3113388 0.7374625 0.3298309 0.6274344 0.3077573 0.1991821 1.070757 0.3887022 0.2939688 0.1364907 0.4523259 0.5092822 0.1206993 0.6419577 0.08172471 0.05381225 0.4319692 0.2297228 0.3344718 0.9663591 0.2147129 0.2854262 1.017637 0.3243825 0.4991675 0.3739279 0.1355364 0.80703 0.3122075 0.1561133 0.3870474 0.3383501 0.3808031 0.1096546 0.6454018 0.09975986 0.1434258 0.3129659 0.1060136 0.06420995 0.02615549 0.4691809 0.0953015 0.1680613 0.1500435 0.2884598 0.09259486 0.2647823 0.5808136 0.1745875 0.2930433 0.2688207 0.1057064 0.06085734 0.1059028 0.426363 0.4334131 0.2737513 1.838512 0.1260571 0.2375808 0.1025979 0.4041979 0.05190879 0.4381789 0.08374541 0.512481 0.09969674 0.0446144 0.3110932 0.1403895 0.1921217 0.1885532 0.1871155 0.1159576 72.28907 0.9186569 0.4173285 0.363685 0.7692449 0.7776442 0.9342686 0.45234 0.8080347 0.2920798 0.3150376 0.3433768 0.1780823 0.1826147 0.8032366 0.06171446 0.1460607 0.2626163 0.5254294 0.4235998 0.3359146 0.443909 0.6110749 0.2106917 0.1165165 0.3924699 0.1736479 0.126938 0.1647745 0.2956608 0.5063007 0.04124408 0.1196923 0.04882544 0.1014487 0.0999172 0.2417099 62.21111 0.0558478 0.1284173 55.49014 0.5499887 0.08402752 0.3515903 0.07148921 0.2737878 0.09454827 0.1877319 0.1339488 0.2637665 0.4764081 0.3640757 0.1702568 0.3553188 0.1178811 0.07450488 0.6050971 0.110651 0.1555684 0.6145636 0.4861583 0.2362784 0.2996281 0.3035534 0.3038583 0.2824854 0.3049462 0.5181109 72.39276 0.1493424 0.2201981 0.1552995 0.1504353 0.3942681 0.3340587 0.3425918 0.7792383 0.557231 0.1641737 0.1357587 0.440494 0.4023495 0.2654915 0.2425548 0.2671609 98.61366 0.1610093 0.3524692 0.2517978 0.3386556 0.7436545 0.0585287 0.6766667 0.7912239 0.04325168 0.3587024 0.0969623 0.8842046 0.1323015 0.1656863 0.1124907 0.1365056 0.255334 0.6908246 0.3375846 3.802668 0.3459005 0.5469999 0.1361231 0.1431149 0.05282982 0.07587656 0.07767271 1.837388 0.2620697 0.3569315 0.3609784 2.150724 0.0633443 0.4033024 0.3783103 0.2388953 58.50108 0.04961076 0.1334112 0.1306191 0.5783662 0.1566261 0.1481765 0.438273 0.05123954 0.5749623 0.1364595 0.2558063 0.09735343 0.2426184 0.09456908 0.2592897 0.4165655 0.6556513 0.4646081 0.4136747 0.1996237 0.0650031 0.03853854 0.2741477 0.1648456 0.233423 0.08469599 0.6585221 0.5543122 0.04242949 0.4412541 0.04408426 0.1131178 0.1284649 0.1612275 0.05165487 0.06847671 0.4012821 0.09036764 0.4914736 0.1770884 0.07376769 0.06415109 0.2652446 0.6630045 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 1.904225 3.305627 1.516326 2.694747 0.1102691 0.3914087 0.9540516 2.737222 0.4105941 0.4606555 0.1483442 4.916278 0.2237195 0.3745473 1.224483 0.1375535 0.4723079 48.96292 0.1134719 34.40912 0.2732379 0.4538147 0.134025 0.1041911 4.10806 0.2983406 0.552174 0.6718498 1.252966 0.2801616 0.4298498 2.3066 1.643541 38.74905 0.2932733 0.6069927 0.2085283 1.249618 0.251192 81.36702 1.694274 0.1062565 0.3817303 0.3595578 0.1771888 0.1916241 0.3023806 0.7589884 0.1926769 0.2512578 1.059689 0.9045288 0.8147863 5.289074 3.100772 0.2617925 1.53947 2.713205 2.356065 23.158 0.129919 0.1636623 0.488144 0.1284477 0.9392376 27.16744 0.5184906 1.668422 0.131689 5.570784 0.4807819 0.7869738 5.2823 1.650817 2.111274 54.5736 0.2280466 0.2362781 5.011712 0.2903866 0.1577863 0.7604635 5.184392 0.5525392 0.8717994 0.1013449 0.1781139 0.5894961 0.3335884 0.7857491 0.2617589 0.3852122 0.1714012 3.363498 3.216876 0.533187 0.1735867 0.9346168 1.317528 0.6497962 2.230559 0.1583337 0.165203 1.011017 0.3455454 0.2265152 4.75646 0.5227145 0.270436 0.2198506 0.1909605 0.825897 0.5647741 1.612072 4.234756 0.3825613 0.9926476 70.55577 2.629781 0.9175204 1.208771 5.359201 0.3389632 4.658323 67.51562 1.007194 3.589024 0.199885 3.996415 0.3000137 0.1942148 0.8549359 29.29473 3.547677 1.423621 0.2163963 0.6081568 0.1205336 0.2227355 0.1691296 0.8088477 5.4891 0.2939815 100 0.1706102 58.05692 0.2682562 0.2266658 0.1294489 0.08714814 0.8590803 1.939548 0.1716738 0.1838479 0.2256753 0.4085938 0.1372456 0.3095735 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 10.95251 0.118573 0.5625347 1.163067 1.67351 10.86177 2.739933 0.4942448 5.222227 5.975333 1.999064 0.5041826 0.9983582 0.2581647 2.687084 0.2685083 4.046101 1.655805 2.320141 0.9690905 0.5854168 3.801963 11.03196 1.702672 3.599795 0.2906922 1.046436 0.2997496 0.3219796 2.911606 5.33486 0.1406426 0.9740725 0.3919595 3.655789 3.719556 0.1643489 0.088117 1.928308 6.415977 1.453305 1.587179 3.403166 0.5414406 0.3970722 2.739694 0.62546 0.9919816 1.432631 0.4614859 1.172988 1.364111 2.877218 1.012915 0.6214259 0.5596735 1.818659 0.7921795 0.5422901 1.107183 2.715877 2.158517 0.4382638 6.947496 2.130155 0.332713 1.154884 3.587887 0.4785656 0.6277563 0.2959861 1.00586 17.18046 13.13569 0.914333 2.504545 9.399846 4.633601 1.486104 11.37542 0.5613499 2.676518 0.5088722 6.931192 0.5093144 1.09259 0.3449804 2.235878 0.5069743 1.433608 0.07175267 0.5676804 30.66159 0.1079647 20.69099 4.633626 1.648947 0.252664 0.103177 1.001659 3.17528 4.308062 1.406607 2.011482 0.765748 14.95505 1.135765 0.3544369 0.3325309 2.37992 0.9245707 4.442041 2.240624 4.740607 2.396687 4.284457 1.07384 0.5277967 1.349629 3.23072 2.328495 5.367643 0.7752909 2.092296 0.7777024 4.545403 3.512601 4.343689 2.112419 5.697827 6.208419 1.154302 0.5929178 2.114102 0.1931831 0.5284994 9.482412 1.757691 0.5694259 7.766132 25.02489 2.966125 8.530115 0.3058688 2.802064 1.272258 3.182234 0.2469558 5.532424 6.782298 8.151395 1.074446 1.047513 0.392242 0.564912 2.559001 1.044863 3.382864 1.766104 1.469126 3.997682 2.596499 1.311311 1.5201 4.026825 1.10137 1.014168 0.3012635 1.443701 0.3076103 0.07315473 1.305487 8.670238 0.106053 1.842554 2.132177 0.6771902 0.6407029 1.589413 7.297328 2.19698 2.376833 3.297608 0.2648734 2.675391 1.843688 4.058078 3.472743 22.69435 2.169783 0.4077316 1.865236 3.052965 1.064345 2.114921 2.336118 1.039435 0.9006796 0.9108505 0.4855238 2.055829 1.178629 0.3994778 0.1057918 0.8103975 1.279764 1.59369 5.627553 10.81978 1.87974 1.231295 0.4036483 1.627117 11.1713 1.023656 1.21867 5.97803 0.2197805 1.191573 0.6369759 12.07281 1.953081 1.523972 1.230946 11.10472 2.548256 0.5560133 0.06723397 0.06168134 1.267024 1.394521 1.031332 1.884833 1.821411 3.900546 0.2050264 0.4555444 0.5947228 0.5245347 1.001959 3.713365 0.5984126 6.15197 1.524231 11.21009 0.1732562 3.255334 14.88651 0.8565716 1.681439 1.682076 1.381155 2.684801 0.4592133 1.52685 4.888809 7.585844 2.282087 2.059273 6.463294 2.820349 1.284884 0.5797584 2.01321 2.7766 0.5929382 10.89697 4.793895 3.975559 2.577379 1.033844 1.180045 1.18397 0.7375113 1.06383 1.590011 6.300726 0.06820275 8.50615 0.6561375 0.943714 1.805234 1.096066 1.245982 3.645549 1.481633 0.9237568 0.242996 9.09464 0.3759641 0.7781724 6.43816 0.6334981 1.482701 4.932084 0.4011129 4.133307 0.8508676 0.185192 1.683031 2.929713 10.28123 4.228416 2.651717 10.89788 0.609068 9.286973 6.251452 2.514879 6.140409 3.451215 1.899262 0.2961571 1.57935 0.7672752 5.076189 7.494708 1.231964 2.620508 2.115973 1.320329 1.455916 1.236195 4.548892 1.059185 0.9994007 0.1513792 1.14729 0.4925731 0.05685729 4.947974 6.579522 0.7955666 0.8642627 3.621558 1.795969 2.7146 0.6254623 0.9381121 1.295479 0.2102763 8.571821 0.3828253 1.117894 1.072367 0.5206462 0.4355372 11.75895 0.8663475 1.334654 3.161393 2.767634 2.596935 3.945052 4.854233 1.985378 0.2585283 1.288541 0.4328517 2.067708 0.5076246 0.6897789 1.533458 0.5779548 2.357463 1.158909 0.346077 2.666623 0.2439772 4.7885 9.710799 2.458128 4.948812 0.469722 0.3144234 0.4594666 6.334218 2.669701 0.8267192 4.657342 4.551072 0.5029607 1.56512 9.770287 1.245789 0.04623296 3.204696 2.280035 8.248748 0.930353 0.2208632 1.537353 0.7220753 2.202004 4.284232 2.716883 1.789528 3.226492 0.9251812 0.5038002 2.63451 2.815171 0.739035 0.8058742 0.1375169 1.014931 2.038361 0.3631831 0.3088636 1.112876 4.094031 2.671759 1.094882 0.4294861 0.4134961 2.446045 0.09171312 6.66628 2.856839 1.014554 12.51761 9.89945 1.617458 2.896125 0.4161 1.815189 1.510691 0.4627088 1.433096 0.1519971 0.1417262 0.741953 5.259924 0.133695 0.2208665 2.53816 3.695505 0.8264281 1.383467 2.179034 0.8651447 6.354961 1.930281 0.844697 0.1701807 1.247242 6.246257 0.9741214 0.4181634 4.599077 3.613677 0.6329662 0.9645634 1.135627 6.473391 3.491189 8.733528 17.89833 1.323126 1.455612 2.071487 0.8491001 0.8817899 4.33141 6.741571 4.939301 4.483719 2.113488 0.9983936 4.14175 0.5168598 0.7849351 2.877873 0.07770876 0.5795684 0.689849 0.3679617 1.348392 100 0.8920128 1.065628 0.5198228 0.6421476 0.2504611 1.554221 0.7523261 4.175939 1.579889 0.5559057 0.33136 2.263019 11.99819 1.431228 19.4814 1.163998 0.7051688 6.338284 1.293678 3.988533 1.889344 4.175051 6.452738 1.255881 0.9720995 0.2484775 0.6007959 0.5499774 0.7179818 0.2745879 0.1265955 0.4735746 4.485567 3.836569 1.020247 0.3047022 3.384789 0.4271213 2.008626 3.935143 1.047656 8.258678 3.121836 1.640476 1.837086 0.1100771 0.3271652 12.64965 0.9855865 0.2953328 2.798142 0.6706367 1.912865 1.751208 6.466057 5.939277 0.96588 1.963754 1.256788 2.510965 1.48061 0.3508472 0.5330053 1.64575 4.740962 0.08026332 2.914688 0.3814777 0.4058203 0.6673574 0.2617339 1.850858 0.6051347 1.809431 0.0889804 7.721487 0.9888853 1.251794 5.24775 3.646633 0.2652473 0.870369 3.51668 0.5987898 0.3658731 0.1602228 1.24686 1.031261 0.2215441 0.7400258 1.32847 0.99766 5.294587 1.8127 0.7009623 2.969356 0.9910056 0.0607239 1.248088 17.35918 2.005256 2.191304 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 15.05972 1.594733 1.292809 0.2313965 4.562246 11.0636 1.528602 0.4701306 4.120045 4.990921 0.3649096 1.758591 0.9438528 1.613458 0.7150488 1.355685 0.3187251 0.7528414 1.524638 0.5730077 1.729766 1.145284 0.3975673 5.876585 0.3868058 1.942705 6.13026 0.6183864 2.837909 1.042065 3.356638 1.524231 4.826377 3.527253 0.746366 1.500995 0.1827799 0.2093859 0.3439036 2.342175 0.7289069 11.01722 5.458751 2.402311 1.109525 8.191134 1.783549 0.8810211 2.20243 4.406616 4.107626 0.5610771 1.995314 4.186558 2.212128 2.790576 1.081608 2.570538 1.83662 1.916139 1.035697 0.8191374 1.863402 1.971388 2.51321 2.091981 3.323148 2.208847 1.049293 3.259342 1.089781 2.325931 18.06686 8.093166 1.999569 18.30632 0.3874175 2.810027 34.37495 1.22058 11.57721 5.023752 0.3371871 6.25982 0.9377869 1.165973 1.909794 2.946773 2.88705 1.960512 0.3843764 0.4043986 1.444835 2.143364 3.03229 3.375842 1.822992 2.095617 2.852353 3.600374 14.31485 1.545006 0.4883394 4.620349 3.240511 1.037991 1.65484 2.690783 3.790132 1.27901 0.1899179 4.127764 0.7034168 3.703982 6.21017 1.587578 1.171143 0.7338085 2.505049 4.275766 2.342464 1.900556 6.818244 6.346373 0.3883089 10.0963 3.372773 1.561738 1.89889 2.033833 1.97935 2.036386 11.25328 2.525635 2.448148 0.8401145 0.4739013 4.704152 2.51866 6.305962 4.878716 2.522519 1.4994 1.495066 1.1932 1.293305 10.3885 4.184472 4.665862 0.657062 1.288202 1.470923 6.215938 3.171446 0.7486626 6.214923 1.215544 1.796959 1.156858 0.2165006 1.016697 3.968433 11.10043 0.865879 5.269107 2.126731 4.444694 1.310901 0.1051971 4.323645 3.584519 2.617124 3.238127 0.5411515 1.601541 2.03348 1.975634 0.3878506 4.936545 2.401047 1.219479 2.007192 5.365967 0.8660092 0.4919799 1.927052 3.662615 2.340297 1.602189 1.862552 1.554624 3.267764 3.69151 0.937034 1.488227 1.246005 1.643099 3.87969 1.717991 0.5806189 0.3057905 0.05216778 4.055178 16.73008 0.6042477 4.274049 0.5133839 0.7286011 5.664638 1.808314 4.084871 2.232197 2.778613 1.245572 5.567594 0.3058077 1.54705 3.948901 0.8372617 1.818905 0.6204255 1.009772 1.082896 7.269653 1.674392 7.412892 11.19471 3.727689 2.528087 0.3253129 4.377203 0.9449094 0.6436022 7.894977 1.621643 0.8677194 5.274761 4.279103 5.941646 0.1006591 2.835628 0.6413062 2.082037 3.795269 2.858846 2.340857 10.32615 4.545444 2.720436 0.06307714 2.248249 0.6241965 17.394 2.337631 1.669727 0.6861606 2.307699 1.312053 1.635671 0.2217929 1.847382 5.614838 1.087945 0.705571 1.395826 5.944424 1.882518 2.633181 3.675271 4.155696 1.999922 10.3802 0.8288321 6.817562 4.514816 1.422228 3.923763 0.8131281 4.935044 1.780018 2.758415 2.712256 0.4961902 0.6959781 0.6049731 3.360327 0.8647895 1.968372 0.6339805 0.4897956 0.3333284 1.573153 4.585788 3.26945 1.192333 0.5602378 3.027905 0.8244587 0.5095791 2.614043 0.5243748 2.61762 1.796088 1.247413 0.7468355 0.6383992 5.478662 0.8588974 6.063146 2.305438 3.444203 1.310575 3.268676 1.313485 2.0102 1.230585 2.458781 6.437281 5.287567 2.29985 0.3653141 4.312205 2.0295 0.5599114 5.466353 0.7478365 3.909506 1.551486 2.079476 6.99796 0.1320543 3.636136 1.525213 3.072879 2.05522 2.200749 2.508302 3.54279 2.230233 2.430027 2.461129 0.03692042 1.743687 4.557149 13.76569 1.242096 0.2952686 4.633652 0.570913 1.336022 1.828319 0.278414 2.627549 1.012864 1.936063 1.236657 5.799717 1.440272 3.063426 4.505783 2.0833 2.805794 1.635154 3.289758 10.96334 0.1217236 2.37046 5.095819 3.453085 1.022695 0.3918267 9.801849 2.343066 2.385117 8.043181 5.845941 3.146965 1.060484 1.283117 0.3435561 1.581061 1.569714 1.78307 9.399899 2.331352 5.563236 5.578071 5.05437 2.171513 4.360314 1.061715 2.294708 1.652347 5.2958 2.308983 3.15234 0.7528414 6.124076 1.345051 1.939812 0.7636113 2.945436 0.7837119 3.881065 2.303399 6.237503 3.506377 3.933108 1.180391 5.396474 7.98076 5.183325 4.505647 11.06896 10.28851 2.009274 0.8573 3.350817 2.692259 0.7352579 1.025379 2.192804 0.1528887 0.3725012 2.236302 1.4538 0.303908 3.329503 1.552905 1.064574 4.779915 0.7555651 7.723855 3.973055 9.570149 3.860076 0.6264626 0.8754247 0.9879529 5.439356 1.939183 0.5485021 1.525739 1.236418 0.2401427 0.6880967 3.623672 1.455201 4.503025 12.07024 0.645614 0.9560447 1.07051 0.4366752 1.423297 6.610651 0.08346183 0.6618503 3.792388 1.205148 1.5893 2.015254 6.800681 0.4277106 0.5538832 3.786096 0.306143 2.225852 1.451846 2.241262 1.32091 100 1.840107 3.776831 1.056893 5.055295 1.213016 0.8559598 1.479275 0.6435456 1.377301 6.499981 0.7719794 1.438637 0.9399759 0.2591308 0.64576 3.505543 3.594944 0.6727008 2.298379 4.516567 3.12933 0.3090279 1.085795 0.3504653 4.191732 0.3153702 1.420932 0.4212276 1.466935 2.155042 2.083405 2.398977 9.723764 1.083905 1.996189 2.738117 0.8272616 1.715385 1.573548 1.590604 0.8338462 8.913109 2.617465 1.116332 0.850422 1.275899 2.134616 0.03923137 0.2364107 5.376798 1.209298 1.194517 1.504055 7.645776 0.9229205 0.9161109 1.119298 1.139137 1.241715 3.215301 0.152637 3.729553 2.751551 3.81329 0.61383 3.860381 6.133999 1.058757 1.392797 2.119356 4.526661 2.031029 1.262685 1.295769 0.1216357 2.037354 1.279086 0.9628192 0.9934748 0.6684374 3.060696 0.7714902 0.05094492 5.347902 4.390973 0.2100513 2.736609 1.500149 3.468716 3.531398 5.190208 0.4865947 0.4734832 7.037165 3.015527 7.080239 2.056175 0.04227445 9.088506 1.123358 0.7216197 6.590379 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 1.765336 0.7708625 1.315288 0.04643282 0.8803424 3.107552 1.642385 0.5636366 0.2672474 1.550091 0.4889364 1.209059 0.4282266 0.4364427 1.666359 0.8841709 0.7246314 0.08734484 0.8607947 0.3588162 1.491353 1.072657 0.5711002 0.7792606 1.124504 0.6795752 0.9502569 1.310515 1.701582 1.002981 0.9407696 0.3936466 1.246014 1.477187 3.612757 0.03630547 1.179724 1.198929 0.3433704 0.8450056 2.954292 0.4122185 2.607238 0.557173 0.7858697 0.5564436 1.716412 1.0804 0.8654608 1.543758 0.9391122 0.6939377 0.9860889 1.220146 0.9982307 0.9516414 0.4370833 0.9626395 0.7057652 0.7272865 0.5637266 0.8982528 0.3815266 0.6998798 1.246523 0.4452273 0.3594466 0.4293677 2.621325 3.502003 7.898467 1.579525 0.4754711 79.12733 0.7464909 0.4616449 89.55679 1.189192 3.198793 1.230736 0.06112698 0.6220816 0.6001921 0.832491 2.008501 0.6358551 0.4935162 1.810472 0.9516909 0.8329489 1.731899 1.654188 2.9695 0.6833241 0.5939964 0.5360009 0.7179902 0.7478656 0.5477504 4.577428 0.8150501 0.7457767 1.079868 0.03810505 0.3665264 1.249053 0.4603823 1.07398 0.4115618 1.973638 1.721044 13.90513 0.9043424 1.415629 0.7099864 0.7225931 0.8379037 1.170473 1.258433 1.058397 1.556079 1.41142 1.000337 0.3809303 1.138202 1.354664 2.816783 0.8352867 1.669831 0.578355 0.4567886 1.716163 78.6862 0.04991414 1.238955 1.085908 0.5668316 0.9388695 1.016213 0.7014719 0.4384484 0.4220974 0.5951382 0.4729231 0.7823733 1.509201 89.07887 1.094859 2.514703 2.523708 0.3626623 0.6914114 1.35656 1.158878 1.211713 0.0743861 0.8101937 0.417424 0.04422972 1.080075 1.090178 1.200455 0.8964208 0.9491284 0.87882 1.138073 1.493914 1.551023 0.08254706 1.6078 0.766847 1.014253 0.9968579 0.6187271 0.9405235 3.818294 0.5214783 0.5185597 0.7163545 1.05588 1.524389 1.020043 0.6630166 0.9623467 1.730732 0.06692351 1.281542 1.387402 1.327211 0.7149045 1.330807 1.045229 1.095792 1.622539 0.4621408 1.560822 1.639471 0.4173495 0.6469488 1.298468 0.5655367 0.0738035 0.531663 1.883976 0.8442821 0.713448 0.9298894 1.63539 0.2608771 0.8645471 0.401539 0.4830854 90.60967 0.8840978 0.6824399 0.6613147 0.3832572 0.6891861 1.702208 0.6766237 0.652081 1.870934 0.7231871 2.935883 4.36519 0.8563544 1.98587 1.013417 0.6694726 0.9075374 0.03166596 2.008525 1.18238 87.59562 4.847843 0.04804946 1.372611 0.04291734 0.3256167 1.461962 0.6436105 3.710778 0.7500265 0.7253349 1.311267 1.236571 2.000394 8.063803 0.781503 0.4239402 0.9547201 0.5566577 0.392719 0.899857 1.033805 0.3719957 90.03366 0.7409182 0.9827864 1.317649 0.512083 0.7604518 0.5517592 1.332939 0.9299568 0.959254 0.7390871 1.378496 0.8275468 1.147567 1.521233 0.8542393 0.9224554 2.247767 0.5503534 1.414342 0.6621832 0.6218683 1.092651 0.5640367 1.083625 1.126418 1.651858 1.00791 0.2955663 0.9061739 0.7433904 2.649342 2.468032 4.210301 0.4702888 1.184865 0.8673764 0.077603 1.238219 0.2642784 0.9484646 2.007987 0.1163011 1.175012 0.8464928 0.9364665 0.8579308 0.05476566 1.329463 0.5472755 0.05506644 0.8511344 1.289606 0.08755955 1.173006 0.552355 1.105318 0.935707 0.8501588 0.607988 0.9879444 2.11624 0.4894432 0.5089501 1.117017 0.7188267 0.5315217 0.8596392 1.20272 0.2752372 1.38127 0.07041252 0.0630585 0.7878029 2.011114 1.310371 1.005417 3.500657 0.4476468 0.6098038 0.9360894 0.4509794 0.8342395 0.482645 0.8225703 0.5413834 1.340727 1.527801 0.5196229 0.725182 0.4347969 1.600105 0.3997161 0.7032217 0.3557965 0.6390932 100 1.012789 1.162436 1.882918 0.9269167 1.131409 3.346534 0.9962414 1.048351 0.9878387 1.630316 1.008345 0.6118299 0.5487915 0.8328478 0.4089779 3.633858 1.27074 0.7319133 0.7856748 0.5640906 1.389599 0.915485 0.4781047 0.8713503 0.8645197 0.7015773 0.6920832 1.197496 1.355669 0.9361165 2.43239 0.4976377 0.5206621 0.5432861 0.4423907 0.4598248 1.397587 1.095929 1.850504 1.159612 0.89832 1.917328 0.4717169 1.541009 69.45509 0.6693347 0.7314792 3.578118 63.85722 0.6155304 0.4874856 0.9232928 0.9419028 0.8668987 0.3185839 0.5081804 0.7655413 1.726318 2.151835 1.170587 0.7644806 0.5797489 0.8868279 1.12701 0.08650931 0.9954953 1.322299 0.6394611 1.427043 0.806775 1.241004 0.9263166 0.7934536 0.8811982 0.9950128 0.7836722 0.9788471 0.4870764 0.5423738 0.6344088 0.7278556 71.43762 0.7786892 0.4513758 1.201533 0.3783418 0.5019995 2.720884 1.534202 2.228765 1.643283 1.853226 0.6064673 0.5648556 1.102787 1.291417 1.178815 1.157337 0.8486963 0.5192183 0.6043212 0.6308192 0.7762136 99.69893 0.6571086 0.7065614 0.4682863 1.413735 0.3632133 1.35872 1.078517 1.193519 0.8143061 0.140797 0.3960337 0.5507461 0.4193718 1.217192 0.3778194 1.068951 1.274355 0.4458669 0.6574467 1.528876 0.4547702 12.83321 1.432521 2.501536 0.9059677 0.6348051 0.7254906 0.8000707 0.7594911 60.06413 1.06153 1.164881 1.340921 3.267848 0.6009879 1.480592 0.06307994 0.8171242 65.58529 0.6964603 1.800529 0.3203824 0.7120051 0.3040914 1.300118 1.415366 1.53555 0.6838886 3.125294 0.9005765 0.892347 0.2799869 0.8443101 0.9816141 0.7268825 0.6794086 0.7317961 1.239342 0.8772985 0.06180843 1.29323 0.9966328 1.486512 0.656853 1.727449 0.5005427 1.165831 0.4017321 1.048442 1.10226 1.105188 0.6559146 0.6765821 0.7306575 0.4096948 0.4557153 1.07002 1.487095 0.556193 0.7824586 0.9678197 0.7009633 0.9143896 0.726863 0.06203114 0.7792231 1.064945 1.465904 0.5163893 0.5905328 0.9582089 1.538501 59ad249a-8871-4dc3-9c04-ae739bf61cdf NA174031 A174031 101 True False False 1 7.672596 0.7928421 3.750463 2.175132 1.622446 17.11422 4.155534 0.7131318 4.057028 1.481916 0.3395701 3.070081 1.280566 1.370284 2.405189 0.2212242 1.250504 1.87277 1.489252 2.537889 2.223845 1.153421 2.435671 0.9752048 0.7506126 0.4081336 7.058314 0.3628541 4.854738 1.777002 5.685383 0.9203717 2.041902 4.671984 1.586634 8.075045 0.1220378 0.5808305 2.051071 1.840786 9.923137 1.807649 1.652622 1.294373 12.64485 0.4174864 3.012595 2.72525 1.921785 1.374709 1.678337 3.70212 3.716681 2.077192 0.5438542 2.142437 0.9167061 0.3119656 2.02324 1.210914 1.551418 1.514705 6.853679 3.65411 1.084352 3.203852 4.301482 1.520238 0.8785056 1.31048 4.430041 17.69221 8.507347 0.975684 47.4861 1.206365 1.559048 66.23933 2.001831 13.01399 1.293327 2.387829 1.076707 4.250661 0.3769987 1.240409 1.936185 1.707449 3.522532 4.676191 3.281937 3.942175 3.649145 0.7929609 0.7998615 2.897015 2.332553 1.870879 1.140046 11.1964 2.628543 2.905559 4.217714 1.152385 1.263797 3.718919 8.919976 2.308892 2.003135 0.02844976 1.867875 0.424997 1.144003 4.414383 3.524984 2.430848 0.7502994 2.241611 6.145621 1.842367 2.515937 8.519467 4.4491 1.850644 1.9134 2.826188 4.575548 1.774896 2.58253 1.885331 0.5769866 43.63185 2.752366 1.614113 4.424326 3.824686 0.7764669 2.343567 4.847605 0.8508063 1.832608 4.504226 0.7531188 3.590626 3.502416 48.14452 1.278483 8.228707 2.058983 1.774743 2.911044 1.384872 3.347218 2.203506 2.048792 3.966848 3.501004 1.4938 0.6322936 1.236359 5.127834 1.356207 0.3584384 2.093974 0.4418336 2.248679 2.305535 0.2219889 1.831853 2.702075 4.87895 0.8717957 3.256222 4.94524 1.046301 1.863901 0.9872825 3.131551 2.869506 1.014497 0.8867057 3.43162 3.508311 2.855783 2.880629 1.06576 8.943968 0.5934807 1.662685 2.096882 4.042775 3.305147 0.9659916 3.394578 3.312243 3.24593 4.706457 2.481792 0.9563147 0.6977006 0.06057073 2.937198 13.88108 2.094711 1.426373 1.852713 2.025231 3.922388 5.62607 4.908569 0.4075108 1.668151 1.927768 71.90071 1.347291 0.8295074 3.26545 2.717814 2.36688 2.162829 0.4579809 0.5630741 2.312388 0.5403661 6.096893 10.23461 0.9621596 3.683403 0.2938871 6.164885 3.40964 0.6197471 4.04752 4.602732 2.006476 3.976197 1.460532 65.46299 5.916667 6.12534 0.9161694 1.610039 3.483861 2.68984 12.61963 0.9547751 2.244144 1.391951 2.153015 20.18339 3.38156 2.573516 1.378028 2.591247 1.79714 2.08678 2.562557 2.159765 100 3.494099 3.569465 2.122802 3.142576 2.441732 3.480093 6.932197 4.75315 1.030443 1.482672 0.391554 3.35172 6.185895 3.828196 1.92307 1.697988 0.8072786 1.158641 2.671822 6.935756 0.3308813 3.656902 0.7070407 1.509081 6.407755 0.8337432 2.256414 3.954264 0.280061 1.31124 0.764883 1.158424 3.219007 2.066471 0.4558728 3.517925 3.149524 3.802434 4.162069 6.059505 1.954016 2.214688 3.640077 3.706929 0.5010695 2.572339 4.426695 2.702116 4.413568 1.708569 1.465546 1.79486 2.186181 1.683517 4.30103 2.97434 3.675043 5.017927 0.3326853 0.9845533 5.116239 0.3964923 4.6577 2.923075 8.692003 2.521236 1.950212 3.333787 0.2229393 1.321367 1.941881 2.036384 0.2449976 4.433739 4.153694 0.8193249 4.793429 1.676365 0.193259 3.725037 4.494197 13.53556 2.880361 1.153477 0.9651074 2.003037 3.912149 1.136752 1.76985 5.007633 3.559678 1.944885 2.054521 1.862163 0.7405295 1.105745 2.007176 2.208222 3.70668 1.145374 2.230497 56.34481 0.1503455 2.548241 2.671549 2.080777 4.263137 3.214872 12.52522 3.071668 1.262415 2.335988 4.047696 4.59838 4.742647 1.311773 0.2380525 2.78189 5.97604 3.486719 2.078593 0.7150076 3.513494 7.912261 1.71522 3.228267 2.218572 3.058959 2.008351 3.798485 4.513827 7.74843 2.408983 0.7071494 6.320588 0.952504 3.034555 0.7404136 3.495057 1.087136 4.946892 0.9425599 1.63396 0.6916226 2.872649 0.5563233 2.655492 36.59696 3.27329 0.8595014 22.80869 45.87317 1.831487 2.239451 4.741656 3.66166 2.756051 1.442352 2.717346 0.09014925 0.1668407 9.326256 3.360939 1.615446 1.888208 1.30377 2.630449 1.549755 3.73511 5.520344 0.03074558 12.11717 4.997564 0.1377197 2.647267 2.405983 4.67734 1.780226 3.160223 3.582572 3.387948 0.1059389 2.725497 4.558706 3.76863 5.528738 51.67989 1.032946 1.67496 0.7404472 2.838545 2.561045 8.563897 2.678953 3.159305 3.591569 1.538117 2.027275 3.699911 0.4073105 0.6667672 4.436754 0.08031376 2.044863 1.332587 0.9681057 3.95131 77.59741 2.675831 4.333136 1.563167 2.869236 1.138952 5.216967 0.7632381 2.224568 2.693442 0.8567422 1.255497 2.001028 3.468418 2.929086 3.115897 2.873246 1.164504 1.415389 2.789742 2.630344 1.615719 0.4639163 0.9765483 1.669597 6.636008 0.2084061 2.545532 0.4786451 3.034178 0.3332714 1.082534 0.4611816 64.98602 3.376791 4.954605 0.3403333 0.9706787 1.722949 5.786381 2.818958 1.592456 59.56367 2.682338 1.686983 1.563497 0.6554829 1.814195 0.02597038 8.155225 0.4082556 6.537412 3.610197 1.647006 1.71131 1.875353 4.103114 0.8947505 3.514544 4.181608 0.2800511 4.076097 2.045959 4.445697 3.315671 4.198543 1.973862 0.3571488 1.589402 8.044168 3.054081 1.180811 1.91988 2.877852 0.06114705 3.813613 2.366646 1.296327 4.995942 1.608919 1.264268 2.016011 7.151882 5.398258 0.2525516 4.388129 3.486028 1.847816 6.94199 2.013528 1.995028 2.425749 4.228258 3.553812 5.531162 3.368923 0.0391865 1.330825 2.520695 6.212852 3.92732 fe56113e-d23e-417b-80e4-aeb34861b844 NA A254002 101 True False False 1 46.95583 4.548992 20.83019 30.75003 23.53568 21.17728 34.37274 26.71471 58.1307 21.76287 22.55617 36.33968 40.46205 30.5435 25.45215 4.157356 28.15533 19.79415 38.38728 23.09804 37.19277 27.73767 22.77883 35.9798 73.50571 4.519811 29.48865 4.089437 28.85663 23.91104 27.08893 4.722267 34.76598 31.96889 50.04686 38.67628 0.6114072 21.37279 21.44763 23.32128 25.41398 40.00593 33.41791 5.59942 42.25639 40.70545 26.78826 17.85186 34.81942 29.4802 22.47968 37.71259 33.42333 35.50079 38.0065 24.76336 60.02359 31.42322 28.3427 18.83172 25.30168 26.50923 26.25772 27.96613 39.66556 48.97238 21.86624 5.48997 26.83611 8.683773 30.20114 38.0071 34.7076 24.88299 21.08047 39.3569 50.69279 24.51339 45.59846 36.09989 47.03649 46.64905 22.24392 34.68714 22.45877 52.20498 22.15651 27.76547 23.46408 30.27186 38.44495 33.44593 39.69916 36.42503 15.3167 21.37422 20.8414 31.7093 32.42715 53.72343 35.98343 23.04062 37.79795 7.57434 22.37996 29.04531 47.92093 53.07219 35.86121 12.00672 27.32994 40.53972 25.23576 26.37905 35.57228 37.88027 34.49504 41.1151 41.33342 32.20127 57.52152 37.03027 33.08165 29.08554 45.76976 25.28394 38.49897 42.75788 33.91061 32.2599 27.89495 32.77119 64.66837 31.49991 30.9702 59.75446 37.09914 25.05924 26.88186 34.92282 22.63898 27.50809 20.34671 31.64176 23.52889 14.66458 44.2665 32.06922 40.78831 33.64724 25.98125 23.90995 34.42335 22.4246 29.16069 34.56817 51.73935 66.99232 3.613822 42.15482 21.0158 23.64918 30.7957 1.99101 22.38655 26.86162 28.35063 28.98083 24.83026 31.38748 25.70996 46.02465 24.60689 44.29714 31.45398 37.92095 33.52537 43.52352 59.24416 34.67716 23.29266 23.938 39.23341 35.49978 26.34278 39.08733 18.59803 23.49399 31.14298 45.36878 18.8523 29.07162 33.56672 13.13099 14.79893 22.45395 1.758304 30.5766 29.00974 23.75036 39.49421 20.20537 30.37855 30.1568 42.58481 62.84477 38.43007 22.0022 15.75616 100 29.39009 14.91188 33.89404 54.24905 37.93887 17.75935 2.123801 2.836265 34.18802 21.65184 32.96791 20.67523 20.43061 25.5506 3.567364 34.37761 25.1566 10.06262 23.87119 39.95112 19.91003 30.78161 35.07033 97.81236 24.05511 32.40051 39.02179 43.74289 38.80035 19.43899 46.29799 27.42579 23.76728 27.17975 52.06679 38.40499 29.33573 25.75984 25.63602 18.2961 13.99582 32.5885 24.71903 10.88575 29.50724 19.04706 19.46856 35.41739 16.23195 21.76279 28.50497 36.80558 24.59725 24.52755 42.0331 33.64119 21.3581 29.2401 29.54268 18.75431 24.19423 20.03234 39.29691 2.270359 63.17775 10.67118 51.39825 33.24495 10.47234 27.39063 34.60806 3.665398 32.52492 31.91179 39.7184 23.75945 42.61414 30.12285 21.3583 18.54706 34.06145 37.66469 27.25654 31.23188 16.13083 83.11564 26.49973 50.53616 27.12564 45.79878 24.11124 33.95265 20.42022 28.34749 27.87886 31.22683 42.42099 30.31071 30.81453 28.16258 29.87691 1.55443 28.47768 27.82683 2.389117 67.70168 56.12877 39.63314 12.54512 40.11903 45.74453 3.696512 38.1991 55.95031 26.45436 29.86094 66.4245 31.03103 23.40036 25.47068 32.66711 21.51096 24.08277 36.41939 43.08565 27.96675 56.32553 24.37089 35.77674 64.14658 36.361 30.37075 31.95175 31.13854 27.4037 9.23166 30.40701 8.855415 29.15065 28.81645 36.59384 21.26839 36.21661 25.93928 3.611506 36.63212 27.55111 28.53576 32.68364 25.55374 42.50565 35.0853 29.00557 23.86191 45.29346 35.08419 32.38119 48.31415 46.68584 27.68597 33.10811 45.50233 39.09565 37.24807 35.25432 32.06087 35.73177 37.36699 32.79719 38.27556 32.84196 28.57361 28.50564 30.48744 11.00408 28.1197 4.434435 16.70018 30.62984 54.98372 31.73338 21.12077 38.87756 26.81243 15.8967 35.52684 32.27303 27.11176 44.66753 19.09884 37.00341 22.34019 91.74239 44.37577 26.342 33.67571 10.66049 38.28634 0.6695264 1.028598 27.24626 23.42325 29.69615 23.5734 37.95946 29.7214 46.97618 39.78882 32.75271 15.0807 21.42627 0.9141225 19.90893 28.41087 33.06797 59.25332 11.49562 27.17872 22.61108 34.30973 32.65982 26.33864 62.83011 69.24892 38.73588 34.53762 40.78983 22.08413 33.55263 23.56972 30.65575 30.04499 27.50575 15.20424 26.6672 4.249028 18.69593 29.89879 1.021863 57.91272 57.08952 41.23326 46.30317 79.8529 14.09589 25.47824 6.86359 22.45011 6.808804 30.51497 21.66509 57.70195 23.05057 36.12961 25.07606 32.26261 48.6195 22.05237 63.42447 22.89275 30.26774 27.62142 17.95073 49.05859 40.65915 30.21941 41.99669 26.71265 28.48319 2.740279 16.13458 4.709667 28.76989 30.2501 8.407326 24.02889 41.54267 36.37121 31.92677 26.15523 29.02861 35.23497 33.52703 42.34044 32.26121 25.55858 62.77948 2.642421 41.84096 35.24276 10.46138 35.86856 24.71319 35.18956 26.11381 66.44342 80.50551 9.83022 22.73429 24.41973 10.8418 43.92865 30.49059 32.74245 26.68593 23.8588 26.54384 27.75366 54.72601 37.66455 51.48842 20.32571 8.121694 21.47065 0.5433977 40.2612 26.45929 46.69345 31.19409 44.04944 41.38253 64.18857 46.57677 24.15775 1.383087 32.51242 21.52349 62.19415 23.6378 40.0439 16.45629 52.69184 25.86862 25.10728 32.95151 20.53769 0.7798185 98.99886 48.36334 37.52848 35.31219 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 False False False 1 10.56012 0.3642246 0.1354312 1.964284 1.97243 20.37843 0.3939397 0.2712973 7.033953 0.2612897 1.552649 1.09124 0.7248235 1.536169 0.290419 0.7255135 2.358865 0.1805895 37.08217 0.1171666 21.96195 0.198342 20.9304 3.734416 0.2769606 0.2781159 0.430513 2.370081 0.2506224 6.355006 0.4787894 0.6339972 0.5387324 0.3770992 18.51903 0.298052 0.2033213 12.26785 0.1539713 1.582804 2.662562 2.183381 0.2410844 7.869654 1.904261 0.2325973 0.2471919 58.36547 0.1532956 0.8064256 0.2471133 0.2905992 0.429861 0.938732 0.2270416 0.3541583 0.7199309 0.1696784 48.45649 3.109637 1.957747 0.2942021 5.289366 0.2931523 13.11974 0.4266925 0.4845889 12.91923 9.965265 2.317637 0.2467163 8.637111 0.6242762 0.2971719 0.3841651 1.222989 3.003871 0.1960974 2.432919 0.4208503 0.328012 0.3768626 0.2577993 0.1928796 5.171382 1.149334 9.060963 0.1195813 15.0473 12.72137 0.9329119 0.2279775 0.2023569 5.767447 39.48082 0.4219712 5.525449 0.5204291 3.752978 3.018451 30.31664 0.3726496 0.1917247 8.162895 3.215116 0.3127879 0.5770779 0.9508378 6.959665 22.54395 0.8853074 0.4832515 0.4246091 6.124605 0.5411497 4.776797 0.3874062 0.5908657 0.2847013 5.957993 11.43557 0.234173 1.743647 0.5408336 22.70444 0.09433958 0.7588733 2.301116 0.1990394 0.9127856 0.1521869 1.238167 25.73993 0.4496525 4.876201 1.273 0.9641296 17.09263 1.213768 3.180595 1.339242 4.378567 0.4004269 0.4182946 0.1859657 14.98352 7.884922 1.165312 5.61498 0.5411717 1.444743 0.5163723 3.840871 38.94808 1.171739 0.2171528 0.4246626 1.257156 22.68901 0.5150615 0.1141373 0.4769522 4.617612 0.1644564 8.759831 1.906082 0.1653588 0.3433765 0.9086165 0.3825564 5.572731 1.902104 20.28043 2.533149 8.269774 0.2917115 0.2001951 1.189058 15.2365 1.114141 0.3015779 5.742752 0.7183284 0.5515016 5.99286 0.5241657 0.2476563 0.3503186 0.4295952 5.30693 0.3327383 3.875643 0.4196026 28.53236 1.62972 4.207348 0.07087859 3.458642 2.2146 0.2064415 0.3024288 1.146022 0.8820537 0.8227677 0.3914934 6.121446 0.2567094 20.46079 2.635061 0.2219511 2.086394 0.5440003 5.524623 0.978296 0.09861599 0.1505791 0.316702 2.566448 0.3074448 0.4895929 5.955135 1.54744 3.413607 0.1816192 0.3941828 0.14106 1.016801 0.3160492 0.5391749 0.2782313 0.1971053 1.672865 1.997527 5.593203 0.1243591 8.348457 1.237745 65.38558 1.811474 0.3214604 0.1959434 1.87699 0.4901888 16.86342 1.429948 5.569704 0.5543619 54.77724 13.97625 0.4993097 2.986002 31.22785 6.548548 0.1849649 1.587054 1.82487 54.81526 0.2585028 0.7461234 0.3971379 4.035318 4.54456 0.1472599 7.907161 0.4848863 0.224895 0.632468 11.6802 0.4006 0.1623709 41.22122 0.3380687 0.1722996 5.301906 45.07907 0.7214293 5.232609 14.69419 0.2978224 0.5654919 0.1766952 0.2125465 4.722483 1.69384 0.596269 0.2922255 0.1531274 1.158987 2.792346 0.1810571 0.3860462 2.993328 7.693141 0.3569498 5.733323 0.9682646 0.2850739 0.4857152 0.657207 2.541487 0.738544 0.1525091 0.3840842 0.7293717 0.717337 19.5744 0.2594141 7.149343 0.4796375 0.1701629 0.1479452 0.7637268 0.2935153 0.3343071 47.14729 14.67991 0.3312408 29.60444 0.7500579 2.252175 26.37724 2.364565 4.391526 0.2214164 0.2470718 47.47761 0.4188119 0.8052417 0.2658814 0.2398704 0.1579698 0.1531051 1.053317 2.267514 0.3073907 1.655235 0.608677 2.965982 0.4803949 0.4030358 0.3240652 0.2690508 0.1516795 0.1912829 17.73539 0.5591545 45.44615 13.52863 1.501631 3.067213 0.2774932 4.687578 0.2811262 1.275325 2.961156 0.38209 0.2505404 1.168635 0.4535104 1.919847 0.1415886 0.828074 3.704081 0.3455333 2.100782 0.7051198 3.619534 0.05925382 1.109849 0.4578171 7.319527 1.06298 1.082208 0.5530701 0.4823684 3.332159 3.692122 0.5136463 0.2296396 1.326005 0.5661879 0.3691472 0.2705579 8.04503 0.8655452 0.3836395 0.5553575 37.59851 0.4551891 1.46724 17.38051 0.2253625 0.2708748 2.824389 0.3065374 0.1796824 0.4740808 1.790829 38.55124 0.3850708 2.848097 17.2998 13.23926 0.5655518 0.1409914 1.667713 8.037688 54.32578 0.02499975 0.03879349 0.3734381 0.4673604 0.1782297 1.032515 0.6091574 0.3432448 0.3359914 3.242502 0.3378299 1.522218 0.3646302 0.06749003 0.272771 0.2211179 0.2668315 1.566025 0.311367 0.3223803 0.1431252 0.02147604 0.7582949 0.2068643 1.245254 100 0.5158742 77.481 0.5783685 0.4486732 2.882323 0.4044642 0.2532973 7.694667 0.6274924 2.894694 36.81379 5.038757 2.328846 6.233787 1.888409 0.140124 7.727343 3.836187 25.02584 3.324962 5.705968 30.21303 0.2208305 13.38599 0.3382714 2.55888 0.6416945 0.3827084 0.4847791 0.2093187 0.9058709 50.50576 0.9465625 14.093 1.305798 20.69955 0.2408249 0.3938905 4.067055 53.74905 5.981488 4.901604 0.2003774 57.07425 0.4858173 0.3194581 0.06482451 0.08403572 0.05617397 0.371382 0.2518136 0.3750676 0.1772213 0.8460543 0.6839144 0.2616084 0.1668237 20.39167 1.03958 0.5735757 5.684572 2.283578 1.113142 0.3743542 8.619928 0.2528719 3.549918 0.889797 0.388848 0.4522214 0.1292586 0.6432931 0.3460499 29.57589 19.68693 9.908736 0.5049034 0.1931524 0.2379573 1.025136 0.2458978 0.2598369 0.3115128 0.2094843 5.528363 0.2695134 5.90518 0.1905245 3.371022 0.3237807 17.88792 1.026014 0.04082849 0.1822656 0.2450819 0.333815 1.122253 5.76733 2.061611 11.41168 0.6917229 0.2386894 0.05987473 0.4814177 0.4092889 3.865893 0.4173236 0.5965672 0.1498407 3.939834 5.693539 0.1374402 4.107093 0.2019694 0.05883575 2.354661 7.153374 0.9318466 1.01219 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 1.400058 0.9041643 0.5112301 0.5147129 1.284604 1.438242 1.01912 0.4301224 0.3932199 0.7843645 0.9169762 0.6861925 0.6652162 1.036054 0.7478123 0.7447911 0.3969572 0.4119934 0.5079888 0.6765884 0.8862044 0.4216952 0.9385616 0.5400466 0.4904695 1.057906 0.6481935 0.6412279 0.4768048 0.4551612 1.393502 1.049067 0.8342743 1.284335 0.7879046 0.5758547 0.9590545 0.8868648 0.8948606 0.6919435 1.093436 0.8160414 0.7251174 0.7620054 0.9055054 57.63932 0.5247617 0.4071701 76.4323 0.5215861 1.081365 1.216675 0.9797732 0.7087053 0.6374781 1.06844 0.9397753 0.5504415 0.8791243 0.5211036 0.4827456 0.3484065 1.0644 0.6165225 1.057062 0.5570948 0.6490565 1.130265 0.553131 0.7913447 0.4694013 0.4490915 0.691541 2.055161 0.6150883 0.5737534 0.9965249 1.774429 0.839703 0.7346779 1.211878 0.5666244 0.6318843 0.7716972 70.4862 0.462604 0.5377471 0.7939297 1.358371 0.547856 1.301502 0.6479592 0.3918245 0.42294 0.7997065 71.08295 0.862475 0.859139 0.6244145 0.5108235 0.4712903 0.4686853 0.819449 0.6184463 0.6492688 0.5553148 0.2033906 0.7680061 0.4330143 0.4637035 0.638033 1.168868 1.187783 0.8656529 0.674938 1.066067 1.202744 1.0181 0.7489524 0.6268926 0.4270829 0.9218669 1.340595 0.6427652 0.524148 0.7094641 0.4520915 0.8417113 0.4507901 1.46945 0.5184906 1.054285 1.203288 1.441558 0.6397368 0.8985788 74.24516 0.5657543 0.9509419 0.72329 0.5743023 1.314678 0.4288852 1.353785 0.5498605 0.8235596 0.6945228 76.12013 0.7382063 0.4516447 0.6644487 0.554553 0.577312 1.315555 0.7034308 0.6113083 0.4402908 0.3944868 79.67443 0.664095 0.7532602 0.6799679 0.5739583 0.6927544 0.810394 0.7851774 0.6016312 1.105489 0.2695301 0.7007049 0.8359855 0.7405406 0.9409708 1.243279 1.109203 0.9925061 0.7529984 0.6754932 0.5063336 0.6496705 0.6545331 1.047899 0.961046 1.480428 0.5483106 0.5170661 0.2799529 0.480253 0.3265704 1.109055 1.335035 0.4545878 0.7388508 1.377166 1.50399 0.3768506 0.5641536 0.3448475 0.7612779 1.102871 0.6505373 0.5031471 0.9016036 0.3251044 0.7523867 0.6396855 0.4895826 3.151869 0.6206423 1.493975 0.3606974 0.7027596 0.9713004 0.3453915 0.797538 0.5374809 0.7741621 0.4746922 0.3133689 0.9177654 0.4510901 0.5712051 0.5923108 76.28294 0.3381106 0.5753158 0.747613 1.310241 0.7072071 0.7670296 0.461054 1.291224 0.52191 1.062074 0.7727814 0.663179 0.7751669 0.5799516 0.572868 0.6792921 0.4706751 0.7144836 0.4705451 0.7432368 0.2765697 0.4692894 0.8376477 1.030571 0.4306332 1.071622 1.061257 25.48462 1.612451 56.84493 1.614404 0.956929 1.081349 0.629594 0.8986602 0.6271272 0.6444992 0.539144 1.884839 0.4505788 1.058575 0.9578898 0.5895993 0.4976737 0.9293301 0.4464076 1.699057 58.00731 0.8479682 0.7831709 1.254892 0.7204134 0.4502292 0.6254497 0.8300713 0.3494709 0.8043807 0.5933984 0.8997012 1.020751 0.5631059 0.4734008 100 0.7005798 0.72031 1.589264 0.7952411 0.8320336 1.401329 1.277898 0.8598908 0.5831351 0.5257017 0.9134654 0.4991553 0.7960749 0.806595 0.6679912 0.8886517 0.5647862 53.62109 0.5523993 0.6679398 0.6456605 1.042413 0.5862458 0.8588911 59.28028 0.5371016 0.7860296 0.8686094 0.9551033 0.5066093 0.9468867 1.337975 0.7354068 0.2929204 0.4168345 1.787282 0.6029654 0.5872955 0.9391684 0.9092899 1.182664 0.8572727 1.211183 0.7510324 0.740682 0.8531567 0.8594027 0.743504 1.139225 0.8154086 0.85382 0.7792991 0.4742136 1.176057 0.4429984 0.5366186 0.8399644 0.5159493 1.973951 1.007853 1.137111 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 40f3607b-cc3d-4d0b-a111-b05b820095b9 Siloxane A183010 101 True False False 1 0.729515 2.59314 8.731912 1.006708 6.964124 1.306812 2.52303 1.915387 5.746595 2.753608 1.742893 13.37532 2.734077 5.67557 1.021474 0.6113874 1.23959 1.810598 7.275257 0.8572075 1.333023 1.013122 3.254258 1.740042 0.7011871 6.915616 0.9513963 1.278872 5.907294 13.64418 0.2042507 1.711895 1.113715 0.3932803 2.856093 7.31545 5.737942 6.094522 1.460036 1.138871 1.391659 9.99183 1.18404 0.7871523 9.569956 2.574769 5.528452 0.8240069 0.708131 0.5381522 8.297915 1.149651 2.344113 3.296247 1.00776 1.714628 0.2537191 0.7880474 10.91789 1.486825 2.634752 2.739892 1.706097 0.3860849 2.232925 0.583897 79.12125 0.9855936 7.568963 0.4756922 2.642079 0.5968493 2.550066 10.55241 2.46976 3.483204 0.5240415 2.449033 1.95303 0.6475874 3.566517 1.335593 2.486505 0.7228479 0.912876 0.3571563 2.722129 1.224345 1.558321 4.820224 1.343649 4.406608 0.6567343 2.788961 1.818417 12.42889 1.597883 1.2532 2.149097 18.35328 2.145704 0.6630801 3.002693 1.979642 10.58553 1.023146 2.176307 1.492776 6.504546 2.611622 1.024561 11.80035 3.052413 4.144886 5.34328 0.6607854 0.9378662 57.91398 2.727245 3.180294 0.7361115 4.808167 2.622774 1.779677 2.439791 0.5321029 1.043263 0.2929162 0.9260152 12.22382 2.562318 3.018854 17.74419 1.172927 1.011357 0.9881235 0.8037182 1.159739 0.8512868 0.5850379 2.336468 13.56428 17.72838 11.45066 9.597929 0.3535567 1.878929 0.7272734 2.836676 2.451588 12.30084 1.235804 2.642937 2.176226 3.462879 4.198717 3.020433 1.448382 12.28465 3.83505 25.5753 4.058907 0.6628606 4.66591 5.541185 0.919817 1.788377 0.6836265 10.35737 1.522837 1.971084 9.403144 0.8245191 1.257778 0.9145721 1.883805 2.26527 16.07849 9.490201 1.484551 2.28854 2.208466 0.9045956 9.759619 5.865001 1.25583 2.301231 2.397422 1.60853 1.690977 1.495702 2.407515 7.173028 3.310773 0.4363728 0.3754444 90.08628 1.782348 0.73983 3.072154 0.7267289 0.6708803 7.301077 0.9432616 0.7780148 7.056393 17.899 1.737507 2.680188 1.490119 1.087761 2.362463 1.90207 6.465163 0.9968171 4.15664 10.27726 95.70132 11.75797 1.946024 0.8093591 1.284414 7.41801 6.988078 4.491868 0.8920984 6.668887 16.02735 0.8060989 2.650255 3.332097 1.176042 10.31732 87.42451 2.010289 5.968912 1.063768 1.621437 1.154377 4.015711 12.26525 2.890402 0.5688061 6.415082 13.29607 4.358955 1.436082 0.8363035 0.5445287 0.3618682 1.267705 8.310006 2.201285 0.4277203 8.53462 13.69511 1.381853 19.54283 1.755479 3.168394 3.112183 1.472264 3.318186 5.757958 14.56861 0.7225901 1.224678 20.67913 7.2631 2.891185 6.348404 3.253256 5.638981 10.70132 1.419933 2.336926 12.62181 3.090917 0.8103034 2.560995 1.202157 2.269144 2.084314 2.745469 0.9213606 0.9168195 13.30366 0.8258088 8.664044 0.5507715 6.321186 0.9963146 0.6031335 0.4985577 0.9192278 1.117029 1.823323 1.560527 1.623782 0.6064082 1.149313 0.496139 1.967435 2.325256 12.95299 15.17595 12.67463 4.23041 2.995552 9.802363 4.873822 17.09715 1.013093 2.245753 0.9121509 1.192369 0.3359674 1.241402 1.249288 3.073281 1.039436 0.3813654 3.686695 18.47671 6.908251 11.30827 0.8577284 4.160793 10.75379 10.73135 6.342334 4.859636 8.026408 2.459695 0.6528038 3.10879 2.047791 0.7595657 1.822668 3.010681 1.404968 5.469572 3.184826 2.49047 1.195334 1.773687 0.7735094 1.95918 12.78297 0.8520477 0.8775067 1.197852 2.898081 1.970402 1.647754 1.683061 1.679262 7.112854 0.6496918 1.61385 0.5496117 2.84618 1.51383 1.737577 3.980093 0.7868244 11.94539 0.4646131 2.302512 100 6.710348 0.5334311 0.5477951 6.252877 1.438937 0.9295453 0.4549255 2.598201 6.427357 9.333557 1.108379 2.41511 3.261778 5.69335 13.34221 2.885904 0.8680754 0.8459165 0.8089997 0.6774759 1.440351 13.31736 0.8912379 5.84934 1.11085 5.925362 1.417149 0.4555793 0.7562207 9.011755 14.90461 10.27415 0.6207429 0.5752572 5.989664 3.240457 2.432704 1.070461 8.541972 1.636074 5.160394 3.0421 1.21802 6.94799 1.886839 3.67745 0.9213896 0.5592123 6.132228 0.4859786 83.98591 1.060535 1.223559 0.842024 8.681799 12.35371 2.796733 1.28575 0.4591375 0.9359887 0.7928741 10.58188 0.8943833 2.140965 4.101476 4.871743 15.29477 1.660172 3.860826 8.111898 2.133243 2.171812 1.383463 0.5922965 3.056848 3.929692 2.21493 1.116668 0.9703205 0.9958272 20.44293 4.153341 2.949681 2.302158 4.447583 13.40132 5.278394 0.6469293 0.456062 3.026894 7.507695 0.5525807 7.84515 2.820231 2.122772 0.401072 0.5328342 7.603587 0.7791746 1.082991 4.577382 4.243534 2.795786 3.44752 1.276843 6.396117 2.558587 1.023866 9.093722 3.958593 1.904995 0.4362924 1.142356 1.575506 1.596126 7.385858 5.220931 2.057153 0.8622243 0.5614191 3.048093 3.514614 0.7917287 1.029573 1.898084 1.038282 2.864377 2.443834 0.7929621 2.595117 0.2922191 2.738653 1.290527 5.812889 3.976175 0.8233309 7.690444 0.6371974 12.24945 0.8673069 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 5.04879 1.613784 4.003507 2.153084 4.647593 15.05495 5.303004 1.57652 6.182627 4.225548 5.491449 4.509758 3.763101 2.637955 1.351097 2.960687 2.453547 3.149607 4.769299 3.580353 3.233517 3.835188 5.054316 3.490005 1.872285 2.576772 4.478127 1.492962 3.046071 4.639433 4.391365 1.646801 4.680569 4.392059 4.143124 4.433681 2.17112 8.800156 1.71316 3.635879 7.123805 14.61028 4.091105 4.430857 1.781622 8.656778 2.607683 3.730124 3.059216 3.245247 4.056724 3.524856 4.624409 4.732237 2.9551 4.107331 3.86589 2.181925 3.376693 2.003807 4.075506 2.763429 3.414009 3.601783 3.822938 3.010568 4.632131 3.498172 1.816535 1.339063 1.848513 5.184727 6.56592 14.71835 5.800383 2.168806 80.89396 2.821692 3.664578 51.7114 3.311705 13.06971 4.827433 2.064638 4.002723 4.060759 2.920539 5.461446 3.148455 3.208185 5.392082 4.021996 3.9798 5.891219 6.443974 8.303123 3.477688 3.557355 2.398341 2.402512 6.891546 5.049944 4.298041 15.38823 3.893192 5.629337 3.711968 3.619952 1.813755 5.095413 3.675604 4.509424 6.314432 4.410448 6.867483 48.77267 3.385151 5.278754 3.865145 4.284548 3.069196 3.019704 3.613448 5.120072 3.967316 5.54182 3.044508 1.789332 5.550366 4.493106 4.3977 3.242212 3.179284 5.747711 3.309507 4.561561 100 3.705778 3.330733 7.077411 6.29706 3.679573 3.444718 5.421463 3.062411 2.131707 4.325781 2.682553 3.302156 4.63433 78.05446 4.985171 4.740968 4.762829 2.058906 4.275243 4.614419 5.432589 3.022649 5.602715 4.231122 5.12194 3.636314 4.048967 3.448763 4.117309 3.861704 1.886488 6.03663 3.886777 4.578861 4.263219 4.085931 2.153526 7.626556 4.79671 4.678318 2.823113 3.480522 5.149323 3.917619 4.999074 7.248584 3.093746 5.028383 3.054572 3.379044 4.807972 4.284987 4.626756 4.10332 4.003598 5.316684 6.052729 4.953779 7.845959 4.53848 4.854037 4.802427 2.301214 4.094398 6.13092 2.351505 5.118587 5.326108 2.435283 2.902643 4.21929 1.188479 5.40504 15.35944 3.018559 4.98782 3.901383 4.832235 4.302434 5.265294 5.208777 2.419179 2.909926 1.890454 59.83776 1.870684 3.534868 4.478517 5.255328 4.751929 4.026941 1.489572 1.342527 5.579519 3.793325 5.30254 14.32074 4.740477 5.702825 1.984508 4.801373 3.788826 2.306505 5.099339 6.235685 1.507722 5.879565 3.321579 48.2454 8.138831 3.719946 6.634288 4.140102 3.231857 6.146858 2.870145 10.22256 3.819408 3.989833 3.992598 4.314636 4.770954 17.85079 4.095505 4.160901 4.072578 3.10228 1.998749 4.329235 3.785795 1.290665 56.54181 4.610367 3.788668 4.699963 4.295817 2.6906 4.624324 4.040584 4.13866 3.553172 7.927458 1.501309 8.960367 4.355295 3.930631 4.194043 3.440986 3.653236 2.94598 2.454974 3.444765 2.575092 4.746585 2.494979 5.61819 5.447257 2.666422 3.637145 4.446926 2.239292 3.155244 4.543349 2.991815 4.103168 3.731987 5.625547 3.972095 8.906963 3.695615 4.857469 4.580286 3.306957 6.26175 4.033377 2.881325 4.565831 3.674784 3.748933 5.106012 5.273475 4.437483 4.150368 1.651617 4.855573 4.986093 5.758666 4.10043 5.987035 3.425948 4.691502 1.387552 3.948061 4.019148 1.356194 5.163822 4.915098 4.052471 2.412704 5.073432 3.236761 1.710185 4.095715 3.987567 4.105824 3.12349 12.06025 5.120256 3.631678 4.61632 4.010794 2.349429 3.482747 3.963711 4.104204 7.886327 1.960196 2.412661 3.093381 2.197774 3.43675 1.851469 4.476549 3.580857 5.870615 5.598665 2.242418 4.564863 2.372661 6.609257 2.715113 3.013981 2.916851 2.994877 2.952773 94.31979 1.460309 3.629627 5.443641 3.413321 3.349246 3.246356 13.58418 4.321007 4.277605 7.181694 4.967662 3.704231 4.952632 4.477918 1.545727 4.051858 8.933963 5.612442 2.989191 3.305892 4.697793 5.046487 5.612227 6.365641 5.235659 3.241141 4.708411 5.342168 6.212846 4.960622 5.993164 2.554323 5.656748 1.703347 2.650395 3.096959 3.586021 3.068514 5.862984 3.421939 6.426589 3.912778 3.038603 5.687484 5.017007 4.635666 48.58156 3.996341 3.62918 14.26944 79.19133 2.455741 5.847071 3.211225 3.741618 4.941823 1.847828 2.798302 2.435538 2.791946 4.231251 4.141463 16.05149 3.84662 3.736739 2.305779 4.471599 3.808625 5.711088 4.194658 4.48432 13.65741 4.125732 2.843406 4.119357 3.242183 5.108128 4.698407 5.89711 3.244918 3.907956 1.552813 2.60767 3.219731 2.976959 5.219993 69.90133 2.615411 3.24457 3.936254 2.895187 2.259814 6.314088 4.256267 4.7644 5.676779 7.769092 2.508106 2.463145 6.777959 2.015676 4.465087 6.355073 1.279213 4.386705 2.523886 3.081459 3.182062 42.89124 2.518568 5.037055 1.953079 5.917407 1.840591 4.654622 3.251848 1.948057 4.200976 3.710612 3.41462 4.35396 4.411628 3.487904 5.512526 5.010292 3.922437 1.952701 2.982177 5.172661 4.561678 0.9864967 39.10722 3.734641 6.222226 2.235782 3.90777 3.220662 3.732057 2.90363 1.580614 3.372098 53.83728 6.162345 3.491935 2.773618 12.00514 3.46658 5.218931 4.524496 3.225816 72.19209 3.691556 3.804857 3.01563 1.439491 2.877586 1.736144 8.943954 5.281089 1.578384 1.964515 6.184231 5.570458 3.147906 3.405303 3.565336 2.496092 4.420538 4.844594 1.176549 4.585424 4.556738 4.665878 4.12439 4.020545 4.874033 5.911571 3.250108 3.541177 4.276891 3.048725 4.95818 2.129819 4.24828 2.14432 3.647541 2.924587 3.979797 4.23505 4.593596 3.421666 4.334994 5.127729 4.892059 5.707434 1.854258 4.960589 5.091335 3.712697 5.99733 5.825905 3.041284 2.722608 5.574069 4.247365 6.555429 5.169744 1.902487 3.371986 5.11771 4.484278 5.867675 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 True False 1 3.916291 1.462343 3.504958 3.523954 3.29553 11.40529 4.575371 2.78941 4.301039 2.032491 3.923583 2.939036 3.566491 0.994386 2.580438 2.733484 1.580492 2.837203 4.409668 3.173235 2.577471 3.029317 3.187449 1.68992 3.596146 2.213736 2.169108 1.939047 2.376122 6.065724 4.334135 1.420786 4.031065 2.95929 2.144424 4.628791 2.326121 7.776519 3.337706 1.801302 6.372008 5.139324 2.573417 4.187166 1.336142 10.59449 2.755479 3.175547 1.970665 2.837241 3.187633 3.918268 2.161085 4.046569 1.322549 3.387724 3.268617 2.785185 2.954025 1.307629 3.377334 1.168371 2.60166 3.278928 2.805936 1.725025 4.16834 3.310857 1.253475 1.981641 1.480644 4.601336 6.122761 11.98064 4.429462 2.425339 39.5176 3.804841 2.926022 70.83405 2.761711 11.09171 3.739358 4.14364 3.26195 3.267037 2.675305 4.621602 1.303303 1.967566 5.372246 4.193256 2.777141 5.8367 4.083169 11.71919 2.976196 3.092371 2.06126 1.380151 4.690156 3.417151 3.080497 11.07462 1.919546 3.433434 1.85007 2.827678 1.37721 4.618284 2.80795 3.251815 3.640061 4.266769 5.448208 41.07804 2.619179 3.704999 3.034879 3.924745 2.57497 3.437529 3.932157 3.367069 3.48323 4.741214 1.953288 3.85334 4.063776 4.253827 4.345784 1.351138 1.382541 3.273448 2.466536 4.469752 92.52308 3.160731 2.938461 2.768019 3.68535 1.623438 3.987175 2.571887 1.403657 2.075991 2.807061 2.000076 2.684235 4.379786 68.13935 5.082461 4.068291 4.595409 1.408014 2.566331 3.943818 3.289227 3.367054 3.682889 3.439629 3.525477 3.093208 3.790756 3.013306 3.398719 6.276178 1.584468 5.725999 3.573401 4.631072 3.505059 3.968541 2.096579 7.7523 4.183463 3.748228 1.406424 3.955467 3.275276 4.727687 2.9273 6.730392 1.233236 3.371047 1.357766 1.661083 5.035734 3.092105 2.650521 3.906791 3.09528 5.017445 2.757298 4.562135 6.768743 3.441805 3.967898 3.974525 2.896338 2.923633 4.850729 1.330423 3.763287 4.447189 1.543511 2.390644 3.811433 2.497502 5.080628 12.67257 3.374637 4.483395 3.474709 4.18697 3.663987 4.957311 4.212193 2.38052 1.719948 1.323793 75.13261 4.70168 2.508743 3.533074 2.373196 2.961382 3.505324 1.496942 1.153069 4.58026 3.445713 2.577687 13.66634 4.2376 4.554888 2.205819 4.184968 3.188682 2.27757 2.232405 4.42417 2.602424 4.874153 3.057496 72.25107 8.488885 2.880012 4.131811 3.358505 2.36144 3.195035 1.835045 10.45838 1.612393 3.253687 4.338416 2.099806 4.521589 12.70422 3.56045 3.814914 4.825772 1.795845 1.348175 2.762683 3.884966 0.6737249 75.9602 4.664968 1.73119 4.186936 3.055906 1.783694 3.865144 4.541524 3.415822 3.196548 7.415928 1.545569 6.700165 3.513001 2.035104 3.6696 1.549109 3.07374 3.055894 1.452417 3.852594 2.108095 1.755608 2.100534 3.218703 3.729639 2.028605 3.890848 3.654519 2.641768 3.454381 3.536448 1.096371 5.236007 3.718451 1.945802 1.966056 5.133622 2.8972 4.047062 4.322681 1.793176 6.207447 2.100899 2.001544 4.114541 1.859662 4.803093 3.652214 4.318317 3.337402 3.499844 0.5985662 3.536743 3.12106 4.193527 3.49116 5.680484 3.844294 4.048909 2.028162 3.467666 2.993223 1.522139 2.411045 2.49068 2.179541 1.521086 3.559734 3.423065 1.707305 3.155404 1.996736 3.522639 2.851294 6.777292 3.866741 3.199846 3.360404 3.21416 2.801619 3.314815 3.905703 3.152047 10.06817 2.477006 2.141994 1.375353 3.45704 3.449397 2.25894 4.042875 2.77504 5.617805 4.566453 1.496841 4.249104 1.701627 5.830846 2.182025 1.299271 2.072104 1.988116 1.609325 100 2.855947 3.222618 4.095378 1.730329 2.986514 3.43003 10.63872 4.824831 3.150904 5.935192 3.861381 5.266577 4.265075 2.110297 1.641542 3.634538 7.424504 4.417766 3.19948 1.242614 4.281046 4.1127 5.470921 4.346066 4.086917 3.170036 2.819293 4.602103 4.291609 3.820995 4.333076 2.606334 4.589839 1.373251 1.591867 2.586779 1.961609 2.335978 5.151627 3.119276 5.463625 3.012419 3.089532 4.547697 3.791037 4.907074 51.06041 2.354347 2.957134 11.60568 93.32073 2.0151 2.931556 2.646303 1.732345 4.471371 1.309012 1.746585 2.934312 2.389301 3.824632 1.991153 13.46631 3.711648 3.87267 4.21822 5.335041 3.636746 6.21003 3.398823 4.694155 10.72602 2.865885 2.7632 3.425194 3.548272 3.903484 2.454752 4.098243 1.664951 4.56003 1.765453 2.093071 1.507119 3.256013 3.507239 65.82588 4.822351 2.497918 1.848401 3.104811 1.356414 5.426145 4.51567 2.362215 4.175452 6.561316 1.124648 1.528903 4.972746 2.194088 3.347609 5.864243 1.940665 2.030089 1.749012 2.462613 2.197176 76.61921 1.478901 3.953941 1.371845 4.282351 1.469952 4.55182 3.244764 3.910707 4.342072 3.574229 2.324703 2.890092 2.163431 3.994491 2.544672 3.535091 1.640622 3.160669 1.868247 4.880446 3.969708 1.89542 33.81959 3.172672 5.363869 2.808499 3.704337 3.478199 1.717301 2.201134 1.30836 2.780161 56.12836 3.062647 3.125563 2.558344 10.78015 1.431119 4.561633 4.445952 1.94675 89.30899 1.635525 3.376156 1.481444 1.364384 1.614952 1.883564 10.44573 3.766716 2.237687 2.789304 2.644801 4.642076 3.977291 1.79127 1.795603 2.380522 3.708028 4.001276 2.342598 3.68904 3.68481 3.509948 4.467 2.083521 4.395099 4.912355 3.002216 1.858735 3.912417 2.064637 5.067308 1.424268 3.596789 2.720199 1.765177 3.553576 3.955464 3.291366 2.56014 1.132292 1.541757 4.961233 4.083896 5.279551 2.346635 3.932523 4.143838 1.02099 4.916652 3.933105 2.631054 2.28091 5.088543 3.319223 7.248084 4.565329 2.340447 3.326292 2.312575 5.475244 4.10693 467d3257-37e0-4666-b266-cf679bc6ce5a 3-Hydroxypyridine Alcohol (N-heterocycle) M000419 101 C5H5NO InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H 109-00-2 ChEBI:503883 e5053831-f47e-4dfc-8549-b5624e8cbfee Pyridine, 3-hydroxy- (1TMS) A114003 101 C8H13NOSi 41571-88-4 True False False 1 0.9551612 0.126311 0.3577087 0.5101779 0.3777514 0.9351823 0.440204 0.4340955 0.6301834 0.3590838 0.4835863 0.2983674 0.437581 0.1949193 0.409522 0.2223396 0.240446 0.2907144 0.4826569 0.4865602 0.2631868 0.360253 0.3735211 0.3273898 0.6595365 0.2070534 0.3616475 0.2274133 0.2362782 0.5375767 0.6106804 0.1252254 0.3707393 0.3725864 0.2924117 0.4108611 0.2861715 0.6663516 0.746169 0.3563411 0.5415661 0.8593386 0.2877849 0.4725838 0.1354966 1.278014 0.2311836 0.3029308 0.233828 0.2832438 0.445881 0.356571 0.3530789 0.3862148 0.241772 0.3434515 0.346697 0.3922881 0.2938897 0.1963097 0.3851043 0.2303942 0.3570291 0.3703905 0.3946311 0.2143906 0.3949509 0.5553862 0.1453239 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0.3507582 0.3713662 0.2232957 0.4316922 0.4215354 0.3597812 0.4697809 0.5955519 0.1291459 0.7097377 0.3615407 0.3390533 0.5591446 0.3086622 0.291987 0.3318489 0.2343934 0.4647655 0.2138335 0.262605 0.2895845 0.5370987 0.4440643 0.2079622 0.4791836 0.4940546 0.234245 0.5789644 0.3658421 0.2202829 0.4158793 0.3759677 0.2799497 0.2906087 0.8752601 0.3450139 0.4138749 0.555004 0.3577057 0.626326 0.3630698 0.297466 0.4485455 0.3090004 0.4529308 0.4093114 0.433875 0.4769004 0.3406076 0.3318511 0.3619817 0.3831267 0.7181994 0.3379321 0.5745219 0.3802302 0.3834387 0.2254609 0.4857817 0.3953755 0.1209459 0.3948252 0.3220291 0.4000602 0.1731193 0.3831942 0.4965608 0.2146085 0.3188238 0.2570956 0.3776479 0.2951679 1.498149 0.4052492 0.2881265 0.4447856 0.3918105 0.2075055 0.310151 0.3819258 0.3555099 1.407458 0.4212526 0.2946508 0.2482049 0.5295925 0.4474171 0.3170089 0.5509045 0.3359791 0.509237 0.4432335 0.1531546 0.4308464 0.201568 0.5577782 0.2288217 0.2572097 0.3620784 0.2106665 0.342458 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0.4712767 0.3447069 0.7031775 0.411721 0.2633833 0.8659194 0.3589611 0.5010063 0.4872719 3dd5cd2f-352d-4acf-accc-b5b6d7bac5c9 NA A143002 101 True False False 1 4.731313 1.588522 3.249838 1.279121 2.563588 4.312219 3.282554 0.9893281 1.891082 3.84243 3.036365 1.828556 5.121274 1.770814 1.002843 2.37776 1.403306 2.702504 1.427284 4.014926 1.415639 2.453288 1.344689 1.916665 1.669703 2.006808 3.635283 2.221816 1.667932 3.333869 5.52325 1.446032 1.931585 1.949264 1.534125 2.421803 2.944498 5.138602 0.9900552 3.422706 5.406223 7.567578 2.270402 4.633273 1.581268 13.34452 1.699652 2.287231 2.000242 2.837437 3.929286 2.791888 3.209562 2.962545 2.639494 2.581393 3.444583 3.772676 2.786863 1.512435 3.221923 2.437725 2.003237 2.621001 2.280424 1.20783 3.054657 4.485685 1.593593 1.75199 1.642056 4.674324 5.559842 12.099 2.940698 1.480085 57.73516 3.424576 1.832467 88.27676 1.727415 14.65505 3.015637 1.626309 1.969331 2.033938 3.636496 4.497656 2.290392 2.084448 3.793652 2.870656 1.691228 4.13283 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2.148979 4.98522 1.159412 3.263467 5.278745 2.396231 4.192093 2.72225 2.694638 3.727512 6.394702 1.561257 1.447357 1.23244 1.607165 94.45672 2.61514 2.020935 1.699742 1.804073 2.426997 4.917481 1.604592 1.45131 4.358169 2.843872 4.847631 7.088049 2.935419 3.211305 0.6487924 2.858544 3.211741 0.7304781 3.081013 3.920633 1.091585 4.997354 4.025596 86.08501 10.04922 1.998726 4.45152 2.202871 1.626206 4.249143 2.135642 14.08905 2.685391 2.365607 1.644574 3.89833 5.561529 12.58533 2.317913 1.876 3.550186 2.088782 1.674012 2.522806 5.047529 1.386334 87.81755 1.763452 2.73462 3.268529 3.166001 2.142367 2.720867 1.832457 3.495826 3.95423 3.860738 1.613627 4.791874 2.573292 3.438253 5.131876 2.632778 2.538997 2.845747 1.864603 2.284498 1.264625 1.854007 0.4610339 4.453859 1.751256 1.685027 5.091064 4.783628 0.7946307 1.808777 3.485047 1.475819 3.822102 3.167196 3.228877 3.244724 9.40998 1.64353 3.205973 5.558238 2.513386 2.312905 3.317474 1.050876 4.018279 3.918439 2.115875 3.657516 2.697635 4.540297 2.184815 0.9503466 3.499903 1.585976 0.8545558 2.518355 4.481378 2.042687 3.036694 2.101154 4.192986 2.593798 1.509268 1.860717 2.534038 3.87521 1.753859 2.017037 4.746398 0.2930674 2.020776 1.569951 2.430166 2.809659 1.302646 2.978008 1.858161 1.618206 2.297405 1.485919 3.086142 3.470846 3.05687 14.26251 1.162186 3.104316 2.230593 1.239403 4.921806 0.878536 5.544962 2.023887 4.151852 3.164595 1.61998 3.425736 1.124399 3.836446 1.548284 2.180251 1.348895 1.162207 1.797269 50.75631 1.104718 4.374915 3.460405 4.196579 4.147201 4.365237 13.76821 3.098352 4.709169 3.461374 3.888547 2.614507 2.074403 1.579597 1.621221 1.644438 7.027862 3.829572 1.48651 2.584071 2.102439 2.842933 3.548371 2.780193 2.958143 3.928645 2.769644 3.120306 3.790675 2.931655 3.521082 1.057498 4.402737 1.53335 1.811827 2.555875 2.780953 1.503743 4.307147 2.138321 2.689441 2.621801 2.823352 3.229798 2.254011 2.886411 50.40823 2.352435 2.949313 8.963744 50.37147 3.170434 2.206163 2.59772 3.127771 2.941088 1.536568 2.053468 0.9128168 1.506889 2.690569 3.720604 3.894565 3.249789 3.332532 1.227794 3.412997 5.168964 3.09363 2.67961 3.84354 6.164564 1.88023 2.352196 2.785796 4.694947 3.026666 2.829578 3.211254 2.830335 2.853827 1.622819 1.626248 2.007914 2.215305 2.154935 46.26506 1.573707 1.960855 3.820127 1.565719 1.525037 4.87116 3.708437 4.33422 4.017888 6.608802 2.225009 1.907866 3.116937 2.977778 2.398165 4.577588 1.681104 1.340662 2.587612 1.958326 2.012889 100 1.915638 2.78116 1.538343 3.942432 1.513591 4.150391 4.130653 1.452809 3.270831 1.697682 1.690485 2.169663 1.364474 4.914663 1.604594 2.813385 3.537072 1.181202 2.294995 6.445347 1.741464 0.8237656 23.69084 2.86266 4.795296 0.7823227 2.794622 1.409309 2.489273 1.76262 2.157103 2.76923 41.44513 2.80554 3.494287 2.569681 14.66851 2.499284 4.139982 2.84423 2.875027 31.05862 2.706416 3.677443 1.379994 1.389706 1.057141 1.508683 4.405929 4.136258 2.919664 1.280563 5.590322 3.34165 2.74654 0.9243013 1.07732 3.511395 2.552129 2.952379 1.011579 2.123927 2.154737 2.523464 2.449465 3.584555 2.339678 4.348553 3.895525 2.536108 3.758708 1.501178 3.462668 1.65546 3.495262 0.6778657 3.315071 2.581979 2.204856 2.393874 2.053474 1.68918 1.76355 2.494263 2.32592 4.452332 0.7091776 2.778948 2.521221 2.129427 3.503669 3.058036 1.553545 1.192176 4.027424 3.069002 3.710138 3.786293 0.4712946 0.8171481 1.711209 3.346226 4.109825 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 False 1 11.50159 0.4387962 4.038044 3.231401 2.831482 4.581673 5.620029 1.522035 5.334181 4.084999 1.691567 5.841614 2.075506 3.725967 4.49102 0.3588123 3.313745 3.410891 1.654293 5.92978 2.219489 5.443302 5.774352 5.264377 3.503022 0.6669896 5.240718 0.5823429 4.391276 4.394768 5.40693 0.4496664 4.632624 5.339736 7.007158 5.650197 0.265127 1.037398 5.75858 4.453656 4.855433 5.581563 5.12556 0.7486289 4.977587 10.33652 3.777002 2.689404 5.759914 4.93657 3.920387 11.33642 4.840225 1.893858 5.595181 3.53293 2.784291 6.4745 2.14659 4.126149 2.502365 5.900689 4.010652 7.946933 4.839158 7.584271 6.037625 0.8289278 1.472293 0.6509497 4.942773 4.698444 5.859072 5.183418 75.1089 4.866674 4.766621 82.14569 4.429585 5.167845 4.458886 3.310357 5.964286 4.460208 5.536927 4.670337 7.546919 2.136599 4.731935 1.479209 3.494591 12.60421 6.197177 4.109465 2.257188 2.056968 4.750024 3.300433 5.150554 5.271652 6.476955 3.402853 6.309927 4.350396 0.6860927 4.05101 5.892276 6.506247 5.186231 4.691809 1.960258 4.464806 4.811461 5.31343 3.982713 7.583152 6.640641 5.707663 4.961287 6.09863 5.577797 6.864067 2.997146 5.519408 5.365233 3.170382 6.119806 5.670312 3.19198 3.998329 82.26001 4.741456 3.611569 3.137221 4.666904 5.805401 5.440588 9.442666 4.595585 2.52456 4.969522 2.86674 4.519696 5.063928 68.15327 4.330118 6.406879 7.108101 1.076828 5.129093 4.175859 4.892132 4.408506 5.769374 4.962539 5.066984 2.074317 2.223941 4.876866 5.80137 4.43274 0.7100003 5.565538 2.778838 4.968773 6.418463 0.2578472 3.376907 2.964438 5.591097 4.801388 4.734512 5.077891 4.935635 4.000213 1.931802 7.074064 4.530313 8.157947 5.997972 5.559886 4.717919 7.026181 4.95398 3.617969 6.255023 6.817018 4.663642 5.865472 6.774359 4.56712 4.081208 7.198946 6.543356 2.032167 5.636141 1.3091 4.422244 1.810897 0.1051408 3.873915 5.098541 4.031318 4.909614 4.305009 5.001529 6.35937 7.531378 6.540164 4.229856 2.207984 1.113762 87.43829 4.250597 2.287408 4.286077 5.112186 6.344202 4.514413 0.306018 0.3170923 5.141209 5.326017 5.596597 4.552998 3.682719 5.569926 0.3784111 4.391787 4.816626 0.7871156 6.382386 6.558069 2.436759 5.050218 6.708681 74.00011 3.641969 5.14772 7.645417 4.794283 5.405259 2.3746 4.969029 4.213012 5.45251 5.612781 10.28127 5.335832 5.375456 4.979605 4.487538 2.635496 1.056796 3.83334 4.371614 1.485607 79.66274 2.865707 3.783247 4.409087 4.700333 2.308787 5.548773 3.841583 6.015456 4.075836 5.735484 0.2442087 6.670493 5.64789 5.378594 5.984078 2.325384 4.60332 4.02851 2.722177 5.685379 0.4077578 6.598765 1.021045 6.699281 5.515011 1.100699 3.995267 6.540289 0.2920873 4.956156 4.59374 4.491812 4.826641 7.359149 4.203091 5.525445 1.430386 5.316452 7.590971 6.263819 3.015446 3.833739 5.134426 4.974657 6.510119 3.841937 6.073718 3.68524 5.758949 4.319052 4.087676 4.204177 4.797957 2.115887 6.523165 5.386281 4.503546 5.484619 0.3024307 6.008116 4.927859 0.3314747 6.604495 5.914002 5.664957 1.360126 5.268135 5.157798 0.3554775 4.171997 4.900328 5.266745 4.460034 6.270092 3.988899 3.214783 6.501309 6.701769 3.973546 5.116062 5.368503 4.951993 5.624011 8.711004 4.584267 2.440236 10.64819 3.678081 5.106776 7.370513 6.895418 7.398192 1.287415 6.20885 1.019624 4.962015 4.854266 3.604314 4.92136 3.257112 5.665148 78.04385 0.1124495 5.291476 4.45067 4.37258 3.344414 4.278709 6.357741 5.700737 4.63612 3.198531 7.907479 4.909797 3.324895 5.11271 0.09685898 5.009095 5.778514 3.502585 6.409305 4.450269 5.699022 4.767071 5.683676 5.90836 5.217421 7.263941 5.05689 4.628043 4.718352 5.433129 6.232232 0.7970403 6.172904 0.4383855 1.745769 7.107894 5.313345 1.861179 3.669617 5.216225 4.259509 3.262896 7.825799 2.087332 4.306748 51.41348 5.005589 4.767694 4.753697 80.82637 3.101198 6.176859 5.342147 6.620795 5.410054 0.85709 2.595878 0.2169434 6.289831 6.195025 4.444957 4.960112 3.130608 5.387484 11.59461 5.889768 6.511155 3.246193 6.319256 0.2296121 4.551655 5.316308 6.008764 6.975858 3.268036 5.451951 3.712203 4.231138 6.846004 4.930711 12.69048 83.75001 2.932133 1.637399 6.732111 4.301845 1.514474 4.937098 5.232991 3.956667 6.914248 2.402068 2.057686 4.85203 0.8905371 5.961564 5.462474 0.1518573 5.869492 4.258449 3.796254 4.755493 100 1.778534 6.115102 0.8443472 3.755459 0.6011256 3.831064 3.706711 3.375558 4.73252 4.3647 2.033424 5.413278 4.686254 5.480148 4.619638 6.827528 4.384694 2.193605 2.537992 6.938987 4.713889 2.427402 4.112073 3.933402 5.262112 0.1886721 3.822545 0.7610562 2.72023 1.439746 0.5856116 3.389067 57.06926 5.885436 5.699387 5.000259 3.375494 1.898567 7.510015 3.99669 4.784239 72.02248 2.744044 3.462784 5.710163 0.3032575 5.024968 6.587784 0.7988346 4.822244 6.951118 6.139537 3.876109 4.337756 7.488489 1.629107 4.766783 6.541877 0.4161481 5.37 4.319623 5.713711 3.875601 7.373117 3.272111 4.817621 5.416059 7.20193 4.894104 4.132655 1.053903 4.0435 7.383484 4.51968 9.827056 5.065167 4.43299 5.851998 6.057943 5.573649 6.245076 0.2648523 5.099936 3.955013 6.215942 5.47268 5.615502 3.631834 3.926494 4.318183 6.415753 3.782705 4.339106 3.374454 5.395387 6.166473 5.666395 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 22.77344 2.457105 0.1789239 0.1993135 14.0188 0.7037675 0.5084912 38.90284 0.4920382 0.2756182 0.19277 0.1561106 0.7292134 1.555709 0.1241383 21.10722 0.2931983 0.2809077 0.4504124 1.227743 0.9584868 2.49991 1.157925 2.0985 0.5494356 0.3673699 2.674082 0.4572559 0.425057 0.336041 0.1287611 9.378501 0.3077844 16.25814 0.1039985 0.3634785 5.47075 19.15361 0.4918737 0.203009 20.42152 0.8124686 0.4212845 0.3912326 0.2935745 0.2523494 0.1349018 0.3798707 0.2162326 0.3765194 0.1283623 16.58835 0.1870446 0.1063407 0.164274 0.934551 0.4784743 0.4723665 0.357627 6.291149 9.508163 4.884972 0.6081491 18.43612 1.721044 3.5946 53.44074 0.1139215 74.49978 0.4168221 20.44091 1.346685 0.4364486 1.119057 0.142343 0.2629845 0.1640484 0.3966539 13.14522 0.461385 0.9188038 1.143132 0.6163772 0.1151918 15.08009 0.6180297 1.224377 20.06258 0.6368743 0.8814103 4.604879 0.5675962 1.380121 2.11187 0.1538763 0.982033 1.232359 0.3634656 0.1645348 0.6831623 0.758101 0.6656713 21.94327 0.5779745 0.4189266 0.2920091 1.448639 0.440782 0.3245392 0.5095656 48.61743 0.3330857 1.051977 0.1543347 0.4666456 0.6727849 14.59171 0.2842261 0.1371799 57.09993 0.3653366 0.5489459 0.1950204 7.951274 0.33468 0.5746222 0.2023817 0.4136009 0.2310015 12.79633 0.1730437 0.584021 1.116496 1.836287 1.094365 0.4717689 1.036916 0.1673854 1.047178 0.3332982 0.165447 0.1264047 0.1254483 0.2605836 0.1613702 0.5947537 0.6059529 1.232447 0.1909187 0.3166562 0.1797105 0.7481924 0.584384 0.3693872 0.4338706 0.8304855 0.6265404 0.5462626 0.4450797 20.38315 0.7911344 11.85818 0.1584231 0.6883579 16.29931 0.1148983 0.4434705 0.1620326 0.9149253 0.8012794 39.19814 0.6059477 12.03835 9.487831 63.20791 0.1945048 0.1406614 1.859297 2.782104 0.1900328 1.2409 1.794024 0.7306838 0.1288484 0.5730616 14.36173 0.4244832 0.3594813 2.128022 0.4723294 0.1924363 5.591577 0.2272778 0.238001 1.518268 0.3516978 56.78806 0.9663318 2.33673 0.7787461 18.9313 19.80252 0.3454601 0.9820148 0.1756117 0.3910355 20.02902 0.1743521 0.2701724 18.71634 7.663442 11.14618 60.47223 0.2289475 0.8326523 16.53354 0.2446838 1.691197 2.050484 0.2804523 0.4481451 1.037763 0.4915343 0.875303 0.09449404 0.903973 0.3362481 0.4546824 0.8770751 20.08908 0.9915928 1.213781 5.048802 1.519728 5.739453 0.174133 0.4644442 2.586756 0.3848917 0.4140401 0.237104 0.1932356 0.8944895 0.3324217 0.6575503 0.4060027 0.2182965 0.583832 0.1120532 0.6108491 0.1669887 0.7372749 0.4024118 0.3229929 0.5801635 22.3408 1.230355 0.8791375 0.7409353 0.9680636 0.4984125 0.3242494 0.7822304 37.88605 0.2854101 12.60705 1.688049 1.04731 1.968586 0.523069 0.3998505 0.3022258 32.45459 0.3936015 0.5804517 0.3716067 0.3149478 0.2732519 0.5882865 0.5657268 20.49026 0.441909 0.5244736 0.2711495 0.437869 0.787277 0.4483365 0.1678499 0.7469836 0.3480414 1.087117 8.83652 1.349575 4.504481 0.5054125 0.1607272 0.6193132 0.2898149 0.9212005 44.48354 1.113656 0.243079 0.4665261 0.3443788 0.1060763 19.69569 0.4193335 0.2939857 0.5999873 1.147386 0.9572878 0.4584079 0.5145184 1.76518 0.1575459 0.6379822 0.7650946 0.4024344 0.369332 0.6804667 0.7481259 0.3280272 5.861421 0.840478 3.083678 15.27606 0.2580402 0.4746638 0.1588037 0.7265522 0.6076201 0.1854212 0.3763404 0.1747904 0.2225804 44.43635 30.53688 0.2281028 19.48478 38.88921 10.45545 0.8652073 0.4163537 0.24856 6.265114 21.15257 0.4316607 0.444 1.341869 0.649129 0.4481161 0.2114779 0.4081779 0.3553225 0.5381649 1.228458 0.7519866 13.68679 0.3195551 0.5008617 0.117861 0.4317169 0.4485838 0.5259302 0.1943221 0.2249952 0.1980809 0.3142546 0.5164109 0.3833066 30.26662 69.248 0.8266292 0.4198243 0.1910147 0.2062554 14.2555 0.466314 0.2698107 0.08703271 14.79294 0.5411738 1.495627 0.2212995 0.4169442 0.6898947 0.4653223 0.1284821 100 13.05587 0.5285759 6.387174 0.4620226 4.359513 0.192395 0.1799541 2.883372 0.1251656 0.7717866 0.09298038 0.1268657 0.3226548 0.5013317 17.09723 18.78545 0.1682458 0.195156 0.4913222 1.173404 0.1088545 0.1276598 4.093212 0.4682388 54.08812 0.2851909 0.4282382 0.1044242 0.467954 0.1683672 52.85997 0.1117345 0.2893122 1.993338 1.074308 1.100719 1.090723 0.3746602 0.7074348 0.2081631 3.973562 0.1951267 0.8745432 4.766564 1.10944 0.4472053 0.9141337 0.137691 0.6817285 0.8055208 0.1792336 0.7796622 0.3238621 0.1447966 8.535334 0.1166541 0.3368495 0.4573099 0.2644872 0.6035838 0.4348953 0.9407523 1.033252 0.9004485 0.1789005 0.2078717 0.4932018 0.5803337 1.030978 0.0863689 0.9483212 0.7248583 0.4633949 2.974136 0.2071775 1.713527 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 ca86037d-7f24-46eb-868a-c23cda03a45a Maltose (1MEOX) (8TMS) BP A277002 101 C37H89NO11Si8 False False False 1 42.98473 3.047885 6.352112 4.053255 20.61274 0.7821142 1.982747 62.64545 0.5888496 3.125739 2.741402 5.150544 1.969665 6.586667 2.660688 31.19377 2.376691 1.531931 1.657155 5.598785 3.047657 10.0293 3.122322 2.63716 2.040398 0.5019534 3.726575 3.822484 1.616766 8.477614 3.718832 15.34139 3.104561 27.727 6.997083 2.267332 6.661915 23.19769 2.212069 2.699452 26.23446 3.594987 1.328426 2.742938 5.697925 3.689412 3.060604 2.794934 2.88714 1.78586 2.930255 22.72527 2.82669 2.600696 2.018822 2.915252 7.156172 2.435081 0.5170623 8.47802 14.12947 6.116988 1.024423 26.11035 1.45452 3.935822 71.17101 3.918969 4.165501 97.46976 2.485317 29.54815 2.709743 19.04861 4.309883 3.579375 2.811323 0.7945861 3.071524 19.11984 4.929743 5.710542 12.72192 2.899733 2.454057 1.729835 20.43427 2.821491 2.684662 3.552159 29.77975 3.927259 6.447189 0.5172125 2.168637 6.343099 2.73567 2.321152 5.697824 2.43254 3.596049 2.726206 2.18771 3.168675 0.8818435 3.718691 5.461288 0.6741209 4.043842 38.11017 8.836289 4.0582 2.728858 1.201547 4.828596 5.171267 73.74653 2.946392 2.941999 5.874778 14.21345 1.914506 2.56724 2.253616 23.21404 3.76742 2.872344 2.736103 70.42085 0.6185979 10.58003 3.252994 3.043043 4.941384 3.772784 3.192532 2.182564 4.511661 18.93627 3.849053 3.544095 1.992904 3.823758 0.7822937 1.040256 2.702918 2.65741 5.398858 2.130053 3.222347 6.445228 2.640455 2.570737 2.079777 2.221636 3.726604 7.620942 0.575866 0.7407328 2.74912 2.131966 0.7838748 2.183877 2.256469 26.63671 1.864476 3.086316 15.84246 2.971834 4.558449 2.901041 20.05487 3.265624 4.104846 3.133304 1.138277 2.709313 68.82627 2.758661 17.63952 12.6817 70.36351 2.226424 2.904285 5.701931 4.811991 2.566399 1.526363 2.015074 4.581454 3.611871 3.027007 19.01194 1.793546 3.192308 2.658111 6.877983 2.977877 3.821366 3.191376 1.856496 3.519102 76.32787 3.096576 7.871027 3.235431 4.265316 2.459344 25.76435 25.83636 2.253326 1.91359 2.906069 3.237151 23.57939 2.671996 2.699326 25.23112 9.491273 4.063067 14.28938 67.07939 3.879353 3.934343 3.056275 20.5884 2.459989 2.45908 3.704591 2.525038 1.418852 1.999456 2.924617 0.9801006 1.767154 2.219171 2.374616 28.13589 3.585481 1.327557 12.88953 7.277079 3.621393 3.2465 8.123599 2.95115 3.304752 2.389132 3.187751 1.860859 3.013437 1.438736 2.057443 3.549001 9.888961 0.689575 3.724265 4.241183 2.329623 2.800348 14.1646 4.854993 2.851556 36.74307 1.58452 3.587453 2.835878 0.8318128 0.8936015 3.111717 2.934487 1.781697 58.52827 8.545642 3.429945 16.92875 4.013819 4.059566 3.070279 2.17472 7.223653 0.612809 67.26038 1.464026 5.490062 4.811533 2.400935 2.15026 30.24461 0.9961885 2.784001 2.768836 2.478844 3.193289 3.662577 2.329846 1.074456 11.71403 2.385459 5.817113 2.196781 3.164267 2.992557 3.566114 2.56307 50.76963 1.616938 3.657223 0.75914 2.312798 3.292873 24.84006 2.792851 0.9228616 4.314775 2.561064 4.955325 5.732917 2.339951 4.711874 4.507572 5.342355 3.297813 2.70255 1.289584 2.890756 4.187936 1.505438 6.192686 4.342018 2.463088 0.8707097 3.524068 7.609807 1.536478 4.053146 20.28828 4.16694 3.051098 1.125589 3.274681 3.358131 2.817545 3.260856 60.6344 44.16874 26.72751 54.49825 16.93271 16.49665 3.232498 2.320982 2.950966 8.401423 26.82625 0.5348666 0.6330186 1.45637 0.8098355 6.821818 3.342096 4.344645 3.91247 16.20647 2.483994 0.5431834 2.618051 4.524342 2.36928 2.491989 0.280894 1.9627 6.846007 3.524995 49.61779 63.2224 10.2345 6.098612 2.552775 2.521482 19.03136 3.554627 3.627458 2.229569 19.52018 1.582884 3.810836 0.9024364 7.869414 5.708759 2.433742 5.455182 100 17.10414 9.087627 5.874232 4.884168 3.640834 3.106644 2.447858 5.280749 10.26888 11.79758 3.170601 2.844491 33.97058 24.33189 4.309314 3.25458 4.70856 1.351475 6.489466 5.82387 0.7160255 54.26075 7.617163 5.218681 2.03077 3.943644 3.673086 4.032105 60.01049 2.5058 4.30539 11.74344 2.635825 4.195552 2.376278 1.525862 3.944757 0.7623816 2.771268 3.06631 24.91311 14.29716 4.983927 2.401127 0.9794123 7.027863 3.943783 0.5867956 3.046023 2.997195 2.719978 3.260309 3.702641 0.862862 3.125342 10.39824 0.8667084 3.60975 2.902639 4.880037 6.374362 2.683188 11.33095 3.378925 2.606489 1.756836 3.709571 7.947305 0.7620286 4.626638 4.955339 9.453739 1.177325 1.83842 2.608461 10.2418 8.803211 4.377016 4.260149 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 41.196 7.765962 11.46805 11.56706 13.45999 56.93632 10.68107 13.30315 57.62751 8.377266 3.498493 29.28452 4.206155 17.22054 10.33235 4.487984 45.27496 9.883645 35.6116 10.89032 9.325937 12.32139 68.59715 16.99037 15.75968 7.283278 11.67131 7.27583 15.33602 13.7044 11.22597 8.869274 20.87832 16.99828 49.66598 14.81956 1.558709 16.31563 9.120006 15.3129 60.17884 31.86777 10.53616 16.71406 58.33587 8.724176 12.84648 40.24823 12.12046 9.52335 12.14891 12.38363 15.70861 9.052846 12.56834 12.04128 5.654501 12.22733 30.412 15.86211 7.672016 13.22282 23.38084 12.80648 26.7342 10.31842 9.495454 18.72131 20.5647 15.10293 13.82463 61.11874 15.08073 8.19403 97.16479 7.880943 30.53269 77.35019 9.915388 62.46218 18.21544 14.94065 17.17153 14.10829 9.912998 14.91602 25.13061 33.21648 10.86524 70.55219 83.68137 20.38034 11.51076 11.71607 7.752386 30.92472 30.76538 18.55929 24.58736 59.08781 29.44006 78.84435 9.907038 10.00386 15.50251 13.79693 16.04484 20.77418 47.99956 20.26908 3.903268 14.18483 15.66653 11.86699 20.18672 8.879613 15.82002 14.57124 31.0407 12.94309 23.14267 46.23254 13.95836 13.40262 12.44654 13.68481 11.27546 52.99298 17.60623 10.72044 89.78416 25.53482 9.031118 71.36521 73.42364 26.34963 19.44535 38.58488 18.03854 34.35656 42.39141 12.31456 13.54917 18.57328 74.24545 10.36137 14.18806 9.569824 21.5589 33.0522 12.31697 21.06163 14.23835 12.62958 12.4567 28.28216 34.00804 5.737055 8.395549 22.30863 12.97362 6.396263 27.15553 7.31232 8.663773 20.96795 3.582293 18.41008 17.83601 9.133789 14.52728 15.4568 28.1608 15.84173 44.74892 2.591782 18.31836 21.83729 10.70895 9.041047 22.26549 79.04098 8.123834 10.99335 17.93509 15.25283 9.720001 15.09439 18.82501 11.28722 10.76498 10.44303 19.78352 11.04337 29.82321 21.02575 30.61084 11.26644 4.52199 1.552185 14.9228 64.58965 12.38939 11.62893 12.60029 12.04141 11.20241 13.98183 53.29578 9.926627 32.5794 22.76969 83.72912 12.28986 9.935332 29.75062 65.94536 37.85448 8.106898 3.652193 5.590322 13.64848 11.31233 12.28497 61.75046 8.744607 26.15967 6.55025 14.25706 12.23351 15.28028 10.24042 56.46287 6.838933 14.76184 11.55904 74.58177 24.03604 100 9.298493 26.9112 23.30682 40.4148 59.40336 13.79047 10.73828 13.48044 7.774801 64.54786 13.4137 19.2876 12.02186 38.70938 22.28568 34.00303 12.67918 25.45567 77.30951 30.99965 10.03665 15.98726 24.94352 36.91067 8.998291 10.01919 12.52645 16.04756 14.75137 2.878399 17.67975 12.01027 12.87623 12.69452 9.633106 8.600071 9.525091 40.01923 15.03699 3.771058 57.75476 17.25832 36.80028 37.60482 16.76529 11.00938 12.29811 7.761713 6.847425 17.05872 22.91031 14.46031 16.96074 7.839126 12.89979 57.7272 9.999389 11.77474 16.32859 23.02936 12.6234 45.38047 11.99453 13.59888 14.43749 31.72823 20.46702 21.9383 12.36806 11.00506 30.04385 33.35771 37.58533 12.79698 21.56664 9.895921 12.0037 3.611436 10.41425 14.43502 2.466256 53.49776 66.83427 23.03012 28.46503 28.38115 20.9733 7.005658 13.68913 53.77211 9.68907 8.076082 58.08998 11.79641 9.118719 12.20972 13.65526 8.196044 13.29283 14.05898 62.29457 11.11022 11.37261 16.35259 19.29293 11.97528 13.47605 15.20135 13.5182 12.60863 9.689116 24.0441 12.35838 14.44458 14.82162 11.02452 13.18983 10.6128 16.35182 10.96903 93.19142 4.702929 22.65695 14.82631 8.468162 9.644565 9.670803 60.07624 11.28818 19.11809 15.15564 18.75964 18.75328 31.76986 33.03328 1.307228 53.5921 12.72419 19.56793 10.05467 20.14568 14.8839 12.42871 14.24401 27.11135 38.82439 10.39498 32.91652 15.01223 21.85051 13.93498 22.99118 17.26532 12.4953 10.31522 33.33171 11.46238 27.20332 7.432426 10.5049 15.42024 16.82425 6.092312 9.998458 4.297667 9.91229 59.71373 62.87586 7.947801 74.29356 82.33587 34.17338 45.78387 23.09349 13.80705 17.47208 18.02073 42.399 1.706423 1.648865 15.28979 10.63158 11.03952 14.33677 13.17022 12.06136 12.88315 14.16547 12.79047 0.009168004 60.35148 9.717024 1.615402 13.71197 8.845598 11.1855 27.02081 17.92241 15.5004 9.137053 0.5766054 12.24325 13.01774 13.8832 70.76735 78.42783 19.66937 7.913655 8.035726 13.86814 27.40657 14.24874 0.009460313 13.41541 24.09402 14.95311 9.578229 35.14346 15.63549 7.679131 3.505337 23.84768 1.625237 27.57966 24.41172 18.77676 55.88453 84.16907 32.81909 9.613931 20.06603 16.49934 13.42502 15.95017 16.64731 11.04534 13.10741 16.22025 6.807093 33.6576 61.49828 12.55878 55.12598 11.21692 16.47164 31.63109 39.9588 28.08833 28.14384 8.533638 5.96405 14.51787 14.47318 4.156265 11.11527 5.556494 7.896401 6.996988 11.51455 11.46637 64.80997 41.79949 14.73681 9.255275 2.55175 5.968141 13.56032 20.14256 32.73237 98.24962 8.539624 15.63988 35.1235 5.94545 35.89318 0.1064379 12.39797 3.793036 12.74795 9.375078 23.29588 13.3213 33.78154 46.90942 16.30309 13.2878 10.33757 7.277363 40.87374 10.69235 13.47195 11.76814 12.97772 14.79105 7.832299 32.62232 17.92606 20.49174 14.90433 23.15158 12.76794 1.81647 13.62333 13.43036 8.07328 33.15674 57.23698 19.73077 45.14626 25.79823 13.43147 3.173351 16.02716 13.0075 22.47223 13.3034 32.1436 14.58953 50.28318 22.15165 11.78357 19.61158 12.81391 1.911478 12.12152 65.79898 16.5637 24.92519 38665a05-c3c6-464c-af2d-c7ba93c53d35 NA A324001 101 True False False 1 54.77091 19.12089 36.9059 8.575875 31.54849 27.54214 21.30975 10.3218 20.79195 18.66428 65.73011 21.80416 5.849836 11.07728 30.80417 10.54441 11.06106 15.26227 16.78775 89.55197 30.80843 11.69255 14.77117 9.926071 45.08034 26.96606 14.94146 31.5507 10.20519 12.6932 55.10516 14.39923 17.69858 52.8415 16.54152 11.95921 7.404776 11.81926 47.89377 26.00664 27.83102 20.25529 21.10501 37.46009 13.48876 13.80167 18.43122 46.51445 5.532149 17.24414 10.66168 8.197271 6.742023 18.47798 93.53216 27.4769 5.52423 24.42524 16.63597 25.84474 11.38575 44.38298 79.80574 10.05199 13.09773 21.43947 100 92.70466 7.947902 18.66681 28.07208 29.00401 23.26619 40.22398 31.63166 35.55228 ba4066f1-c2c4-4b06-85de-9a11841fc55e Alanine, 2,3,3,3-d4- Acid (Amino) M000026 21104 L- C3H3(2H)4NO2 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1D3,2D 18806-29-6 e56961f8-8f0e-4571-a4b0-c844c67dad2c Alanine, 2,3,3,3-d4- [+CO2] (2TMS) A142001 21104 C10H19(2H)4NO4Si2 True False False 1 100 3.609819 15.65536 3.915491 5.781099 2.425822 3.909786 2.300514 4.422992 1.538352 4.754253 2.844998 2.439367 4.877003 2.461421 3.544293 2.696552 3.917054 40.0105 6.024566 10.11238 26.32478 8.018067 6.011475 3.727025 3.181964 1.380417 5.615036 3.815974 2.456752 3.375295 3.176201 3.290892 4.418694 3.216436 17.87766 5.898539 3.316369 2.70073 2.070305 4.129856 1.957038 6.528034 3.448117 1.749298 2.990257 3.121736 2.434615 4.296214 2.476138 3.376982 3.68462 1.820169 6.675883 1.735251 3.86076 5.499624 3.953113 5.405962 11.13134 2.154288 1.957854 3.299848 5.513584 1.453517 19.20327 10.51513 3.171054 2.203922 2.553177 5.746677 13.02334 4.975148 6.606284 3.646155 2.359336 2.490673 4.718243 20.67578 3.689325 2.839905 2.823242 3.18767 10.42412 3.125623 5.228187 1.664152 2.740575 3.635611 4.179656 2.086653 4.533542 4.038534 12.69495 3.039709 4.194859 4.022716 3.619551 6.468918 4.861537 5.680374 2.595996 4.154985 1.736663 3.24915 3.316083 70a4107c-875f-4147-8df2-ccf458b912aa D283309 A283016 101 True False False 1 9.92148 0.7099903 0.499508 3.362943 14.27501 0.6699585 4.410906 0.678982 2.555218 0.6969371 1.000591 7.175962 7.612213 0.9728985 0.2349712 1.39501 0.6917466 0.4597503 0.1101118 0.9670452 3.703512 2.845984 3.927954 0.3335901 0.6120656 2.108665 5.914847 2.289631 7.640936 0.955567 2.441146 5.123957 0.7355922 1.413099 2.16748 5.781076 4.79148 0.1515602 7.649084 2.213084 2.232848 2.93601 1.787871 5.056095 62.12598 0.317111 76.72377 0.08987683 6.480811 0.2607617 0.9783459 5.647598 5.019138 0.7533928 0.5405119 0.3538614 3.92875 5.517427 0.5408604 6.498781 7.120186 1.080361 0.6321041 1.401775 0.5841006 0.0947362 0.4509343 2.426063 0.3195156 0.7552299 1.729514 8.416656 6.079013 0.2720505 8.067855 47.83505 0.4655148 1.281131 0.1146463 9.624688 0.1896598 6.312852 0.3484993 4.26421 0.1189747 73.94164 2.781462 5.883344 0.468929 4.768588 0.2107431 0.6643338 0.4970622 0.7082905 0.2716627 0.6353722 0.1923777 0.4156198 4.344522 0.1980196 5.504596 0.4335586 2.316124 1.171344 0.9933619 0.5657527 3.043928 1.626676 4.310736 7.655439 0.181607 4.570745 0.1505558 0.1552977 0.4683976 6.056275 1.136147 15.60413 0.6146532 4.995527 3.402851 75.16334 2.908255 0.1490494 0.7003344 0.5493314 0.8388265 3.896871 0.4368989 1.596718 0.5625302 71.25912 0.3041916 0.5852187 1.362776 0.3652202 7.092974 5.105973 3.550458 5.066792 6.845662 2.681399 0.1296325 4.05992 59.42434 0.3739753 0.3887477 5.916206 0.3772418 0.5663549 2.450914 7.618687 0.2893977 2.85591 1.277972 0.523617 1.961367 0.6746783 0.4429291 7.515055 0.9818621 0.4031673 0.720816 0.5838642 5.93281 2.129137 0.3625608 0.7891849 10.40888 0.5574714 0.1879916 0.1756822 18.48403 3.633835 4.861821 0.4275905 0.2433726 0.5382658 9.314135 0.8448042 14.22062 0.7039526 1.633728 6.167269 5.593204 4.098184 0.5671288 3.14709 1.279496 6.213908 13.10062 51.57021 0.6363695 1.045772 1.522535 5.560846 1.489658 0.5372853 6.011296 0.1210185 0.3687597 0.2634497 4.20644 1.368812 0.4563097 0.4906203 0.5644222 1.450036 1.13608 5.424176 1.48885 10.1175 1.868759 0.4546564 0.5012949 1.435997 1.809388 60.35992 11.91894 9.047808 43.80967 2.750633 22.03316 0.2317865 0.1768457 2.253405 7.771914 0.07223672 0.9771647 1.694177 3.195698 0.1175542 9.078001 0.06984115 0.1996552 9.111592 88.59458 6.176637 1.7553 0.1667648 5.451869 0.4766743 3.632658 4.963968 0.2739215 0.4140011 0.1203467 18.24815 7.197519 3.562482 3.890088 100 4.985408 2.238228 1.317165 0.1505777 2.267451 0.3548107 1.527007 2.471098 6.109652 6.689111 1.128028 0.199757 2.765693 0.9442667 1.442801 81.10178 0.5159993 0.4671636 1.075504 2.306798 2.893898 85.06775 2.49909 7.309246 0.608961 5.780232 2.850624 0.2706827 13.34149 3.410939 0.6970326 1.006975 0.4534238 0.6493461 0.5294248 4.823731 12.24954 2.823277 0.07124705 0.7836723 1.927842 0.497743 1.788863 6.765628 11.11604 0.3656035 0.225687 20.72929 0.6024618 2.804922 0.09428625 1.0116 0.7999204 0.6899561 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 5.50969 1.372018 2.684939 1.17931 1.500059 0.8237423 2.78151 1.435307 3.16767 2.578976 2.008962 0.9882837 3.113486 0.9662998 1.676226 1.499627 1.431342 2.004988 3.783235 4.033687 2.365965 1.988242 3.704614 1.658011 2.067558 1.439545 2.562651 2.899732 1.171977 2.348696 3.677076 1.342735 2.45869 1.417649 1.191843 2.386425 2.62611 3.895046 2.087773 2.61928 3.119818 4.560354 2.349653 2.85554 1.658562 14.87739 1.225307 2.608643 2.86421 1.305643 2.729083 2.930291 1.55057 2.372783 2.1029 2.363493 2.024201 1.7609 2.049358 1.99437 1.653148 1.672041 1.254934 1.251405 2.398397 1.263872 2.256466 3.430613 1.986971 3.47684 2.418088 2.76994 2.600428 4.904034 2.477558 1.647915 28.67845 3.102643 2.632957 79.80661 0.6432246 14.85398 1.792345 3.41112 1.60471 2.208695 2.103261 2.895149 1.973376 1.804767 1.61878 1.815466 1.028318 2.121451 2.139568 5.053016 2.547843 2.628442 1.284834 2.245178 1.367069 2.019649 1.971736 7.363842 1.442081 1.962745 2.627342 1.637362 1.904214 2.167657 2.038144 3.372744 1.943103 1.977119 2.398946 5.007584 2.511479 2.064831 2.315303 1.181926 2.315875 2.875458 2.694777 2.244709 2.48419 1.658629 3.019701 2.549372 2.656801 3.823411 5.523874 2.161308 1.765572 2.084903 1.921963 3.434863 22.40812 2.234712 1.958022 2.753712 1.922849 2.00146 2.252573 1.910742 1.552566 3.646102 1.249173 1.380455 1.859028 4.923156 34.51659 2.5281 2.233117 4.003751 2.042474 1.67606 3.241333 1.883584 1.925641 1.62975 2.215046 1.386957 2.715468 3.405008 2.26661 3.928363 4.013593 1.581503 7.500469 1.841007 1.257003 2.064926 3.381559 1.624306 2.013351 2.118897 1.586627 2.183669 1.927043 2.717816 1.992788 2.563331 5.668303 1.253362 2.198377 1.935615 2.2269 1.53414 2.354808 2.169484 3.506566 0.587431 1.626831 3.160038 2.852142 3.218529 2.606381 2.294798 2.06165 1.701039 3.403725 1.256333 2.013982 1.425785 1.85057 2.778233 1.293263 3.227099 0.2665189 2.327397 6.109727 2.143075 2.381034 1.740451 2.830738 2.602686 4.191265 2.079026 0.9569934 3.290897 1.841219 84.80161 3.185464 1.580043 2.647772 1.445569 3.615552 0.983091 1.322924 0.6791202 3.809197 2.762401 3.249772 2.151189 1.813534 1.900611 1.33227 2.456486 2.170477 1.572985 2.457792 2.770958 1.641946 2.536476 3.224784 87.81234 5.17792 1.944343 2.259674 2.373103 1.742697 4.03516 2.564601 14.87367 1.521131 2.317853 1.276637 2.199678 3.769447 6.127424 1.710453 1.528532 2.694652 3.168484 2.17469 1.879229 5.192279 2.310426 88.98466 1.565829 2.374096 1.482078 2.332229 2.4526 2.420514 1.657605 2.482777 3.090634 2.094476 1.184852 3.604938 1.939039 2.690469 4.18487 2.050967 1.727913 1.609995 2.394661 1.825651 2.087471 1.143809 2.434378 3.573621 1.415335 1.625096 3.932652 2.784012 1.782357 1.908128 2.173091 0.9896744 5.581294 3.034051 0.7012386 1.400223 5.287899 0.8588348 2.494875 4.569987 2.455237 2.531498 2.447312 0.6747667 2.346244 1.550195 2.045885 2.995856 2.218231 3.792308 2.013522 4.120059 2.420815 1.679171 7.88961 2.743563 3.436004 1.804515 1.988683 2.662425 3.616644 2.259377 1.291618 3.021092 1.65972 3.059438 2.696642 3.197655 4.527514 1.907803 3.389717 1.031887 3.357375 1.768418 2.145542 2.397982 0.9212842 2.005728 0.8449688 0.9873566 1.232734 2.427651 2.449389 14.19544 1.702487 2.265948 3.165401 2.34479 2.667095 0.9940935 4.52392 1.691455 6.632589 3.067592 2.325284 2.946393 1.701937 2.070559 1.445754 1.787578 0.8551932 1.623583 3.105798 34.92976 0.3896065 2.724839 2.001156 1.620759 3.262845 3.778024 14.77008 2.263675 4.648462 1.511366 2.819921 4.780229 0.739706 0.5688001 1.329205 1.943175 3.809136 2.039815 2.340832 1.862378 2.388809 2.230491 2.890352 6.055573 2.307119 3.488926 1.948908 3.267886 2.243927 5.030522 2.29108 1.814106 2.52488 1.376796 2.606286 2.277257 1.635624 1.690596 2.57454 2.74033 1.733631 1.866334 2.414504 0.4828782 1.499862 1.790866 16.27674 2.174807 1.970902 5.270352 37.58136 3.115773 0.6173463 1.62689 2.495219 2.722932 1.71974 2.580681 1.717786 2.003956 4.225797 2.540643 0.7553416 1.9263 2.067487 2.290986 2.335937 2.71063 2.30811 2.407269 2.442642 4.647019 2.229669 1.447664 1.749783 3.036152 2.616294 3.121455 1.717388 2.306823 2.238372 0.904878 2.544117 4.035938 2.131886 4.912646 39.76261 0.2838138 1.80721 1.507626 2.368975 2.119421 2.801244 2.214734 3.00804 2.46044 4.951695 1.905437 2.641513 2.212214 2.410645 0.8481561 2.925852 2.238157 1.897599 1.659098 1.954272 1.276759 100 2.437265 3.304831 2.070406 2.21764 1.742073 2.825968 3.834961 4.555202 2.34946 1.78493 2.004014 2.040715 2.277474 4.130597 1.284094 1.895113 1.936719 0.6963753 2.622406 4.928804 1.796553 0.7050711 20.90733 2.262617 2.491091 1.67821 1.92985 1.380571 2.52014 0.6250204 1.91828 1.834302 30.52409 1.752772 2.592093 1.423186 7.496199 2.282892 3.260379 2.262905 1.577526 71.65064 1.5351 2.014515 0.6197263 1.383516 0.7703673 1.26074 3.004992 2.252557 3.204603 1.48312 2.897548 3.034481 2.01435 0.2443405 0.1554375 3.381431 2.218851 2.853264 1.421157 2.345202 0.696416 1.527379 2.502362 2.931051 0.7193429 2.813488 2.207192 2.196206 2.917155 1.472077 3.626455 2.047686 1.649809 1.067066 2.358655 2.735827 1.47021 2.788179 1.735454 0.820609 0.8076296 2.333383 3.117617 2.307825 1.342337 2.552345 2.447389 0.6145622 1.595469 2.156882 3.129996 0.7999392 2.468304 1.893822 2.07472 2.684037 1.502362 2.433262 0.659085 2.933022 3.048729 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 56.2448 7.339196 44.9784 52.99055 16.14706 55.32627 54.3326 38.95107 87.17821 29.5055 59.57178 48.61404 77.27776 41.23594 43.96559 4.337968 22.18426 40.37259 41.62561 42.83181 54.48186 56.36611 10.63834 26.55142 81.12354 7.28278 34.00024 7.569143 46.81565 27.2487 26.99321 7.839849 34.15374 50.77285 51.27311 67.35737 1.769195 17.72668 38.89038 46.53384 61.20496 34.16574 53.18984 15.71464 67.96513 78.64194 46.86897 45.99218 57.36834 24.38066 41.10743 88.77773 39.05443 63.70355 55.99297 36.42521 96.19431 70.65006 38.68298 24.47328 43.70398 60.79979 19.6939 49.43184 61.63121 71.10303 31.35466 18.02728 26.64191 13.05005 55.09471 71.39014 38.83222 36.24761 46.21933 31.10126 39.26654 73.09702 44.92587 41.96924 59.86818 38.29853 68.38412 23.2819 83.28809 39.8272 51.67642 13.12113 16.62317 77.34533 58.33806 55.05119 56.437 36.47376 21.95338 17.76726 29.02946 69.00681 57.86272 17.03703 37.40357 54.93118 12.86009 28.67043 52.8123 40.7129 44.25832 29.07663 39.82913 33.27609 45.63356 29.33382 16.76958 71.74697 24.32559 47.48799 33.25929 82.74566 24.41187 74.77523 53.64085 23.92304 29.55 73.59154 59.20631 36.41034 57.31989 43.93553 26.18609 41.27631 11.89157 34.26328 45.59908 28.94361 97.73859 35.8027 40.44243 30.19469 46.41641 29.42747 27.86962 20.7843 36.1341 64.90967 20.45584 60.32116 25.138 25.40393 47.56679 23.24936 34.97345 27.78753 39.7156 69.9335 66.06084 46.12473 51.29221 5.444953 36.17199 31.72668 26.93612 29.81509 3.480515 15.61531 19.2908 51.37737 39.10705 41.49311 23.63388 22.79776 37.41668 55.97512 79.46807 22.16066 85.46416 72.26391 38.0872 33.14523 70.72957 41.74119 19.99669 66.28157 63.2638 30.66902 47.84255 35.17001 27.37258 38.50018 75.90352 38.99401 43.37535 59.22385 28.88813 23.35375 58.64375 2.056482 18.57607 70.32954 45.85181 63.93093 37.55219 48.41874 35.8286 56.49726 79.50991 48.86185 41.5795 22.30379 57.42221 11.34505 28.79011 41.26862 32.85305 41.31897 3.961121 4.7824 26.03886 51.07137 36.06877 61.40031 18.08633 25.22115 6.96207 41.69248 51.49768 17.72506 26.43897 37.89977 21.6296 47.51149 30.60478 17.15239 11.32969 64.29097 33.9352 37.39732 43.59314 72.68357 34.17706 38.10297 31.00905 83.00967 70.36975 35.88056 21.5536 44.40371 45.00963 20.60884 32.26546 63.85711 26.55568 21.77794 41.34023 29.3812 32.20785 40.2723 30.85753 25.45985 47.75545 20.54461 22.81881 2.832626 27.76833 39.03681 47.38008 28.81885 55.73938 23.41572 33.43002 48.27651 51.82487 3.411728 50.01633 15.10178 56.50966 23.01397 18.72997 42.51245 69.46798 8.856976 56.04502 31.91704 75.46664 38.96766 85.21634 58.03064 55.19802 7.845618 53.93511 67.14972 31.04669 21.95651 24.39158 56.30209 55.33202 100 36.39009 43.95962 21.26969 37.8713 32.79619 36.64908 24.69298 27.09526 43.83866 52.39497 23.83259 26.50367 52.39105 3.740028 31.49477 44.89669 2.165979 83.28296 43.15758 48.45775 29.89163 32.557 35.47361 5.582252 35.63464 62.36715 36.38622 63.45358 72.35532 41.45991 19.30196 41.82357 68.88306 56.84597 47.52542 36.52623 72.99576 42.79379 96.84084 32.53143 31.90495 95.04248 37.54818 61.5141 65.25004 53.69329 57.34045 22.9869 36.94489 12.98771 19.7246 23.11415 58.91127 37.81266 55.92756 38.39631 4.202119 31.00117 31.01776 58.38667 59.75515 49.79625 73.01952 56.27688 32.40318 17.60387 77.3737 35.29051 23.79759 54.09881 1.380826 42.10116 39.14997 23.26482 29.75409 57.08013 35.78203 35.26211 24.3344 24.45408 34.79222 48.71756 31.43629 52.5114 34.51012 46.17107 28.81969 20.34478 38.0306 9.316096 32.69012 67.49282 79.96507 39.2085 26.60686 54.41796 20.14913 15.64462 77.47504 80.12262 20.44532 87.90863 22.14645 64.32183 46.16175 62.98792 54.59333 51.817 55.06783 16.02195 47.56746 1.781856 1.743909 40.11516 48.73654 57.25748 31.85364 41.8779 29.34418 98.56146 27.15306 43.11449 52.81185 33.12425 1.917726 36.10368 46.12373 42.4572 73.8015 9.990822 47.07189 40.21257 0.7100285 69.89877 47.75129 26.65101 86.95122 42.76731 60.71181 71.02699 78.75882 33.31784 33.95512 48.06911 18.7371 56.82941 53.4379 37.4336 20.06589 7.600206 58.17861 32.04221 1.531348 90.47116 59.38673 46.75319 48.13428 15.74964 34.16298 35.22953 17.53045 29.98366 11.47144 44.90873 30.6764 42.34449 36.02851 36.84216 32.77024 27.96397 40.52649 43.32199 34.56872 40.25563 36.99621 38.85488 43.86317 31.04312 32.22276 50.05714 61.06274 52.63294 45.00142 4.323438 36.68554 4.536055 60.52452 72.26415 10.83984 33.04429 35.61522 61.60798 56.43472 79.06355 56.3004 58.32153 26.07484 46.20614 65.99149 38.20985 54.91331 5.783259 50.60967 40.41603 3.849019 42.43089 54.5234 33.35933 39.63282 42.13744 43.99438 17.55884 32.51668 40.15527 7.968014 39.43239 42.09605 52.98387 52.57415 44.77604 16.97381 62.5237 66.47556 69.04888 79.87834 30.31199 22.46177 30.04231 1.745023 79.34379 43.89863 79.53757 22.70539 34.24912 68.94772 62.80833 54.64637 44.96691 2.658968 35.40558 32.87044 88.03979 35.15063 37.82465 41.04383 36.63783 21.40636 49.1482 19.31473 33.08908 1.75684 25.34958 33.13589 63.28468 27.57612 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 10.98363 0.8364897 3.15818 1.997115 0.2444411 16.1095 0.858331 0.411114 0.5330413 1.89736 13.1934 5.888649 27.69229 2.317525 0.5651318 0.5354396 1.029174 0.8372117 11.97506 2.276537 3.775639 8.871657 2.343557 8.720234 13.54996 0.9465558 0.4826764 10.55194 5.313064 2.163669 3.702806 5.413555 2.560939 4.637683 7.100811 45.20627 9.886264 0.3039594 1.327502 5.996706 27.10664 31.47651 9.64533 4.123205 5.076355 3.584584 4.099374 4.905492 28.89963 2.35442 1.019733 18.2473 3.54959 0.5345966 3.013333 1.04265 14.32269 8.814165 9.514794 1.77187 1.162793 9.982027 0.9208557 4.511708 37.03817 28.74078 0.5952497 0.7315957 1.360394 1.02169 6.15471 15.32661 0.3307587 5.014554 0.7127436 1.714375 5.732627 1.308559 9.904977 4.611716 1.570184 1.260499 0.2087412 3.915994 0.4542693 0.1617227 1.810038 3.102366 15.89866 0.5430728 12.11891 0.7181311 5.07619 1.047253 52.04292 1.413419 11.44581 7.014 3.420365 4.239067 14.14636 0.2377545 4.9916 4.995584 0.4987381 1.362623 3.419312 30.09346 16.62877 0.2241041 0.205279 2.714519 1.731555 0.8412352 3.980192 0.3457387 0.9974498 16.01748 0.9105617 4.498841 30.94122 5.04358 0.5269706 12.36588 7.651966 0.4158244 5.503804 1.474403 12.72377 4.277203 11.04425 7.479208 7.15894 0.906451 0.8649168 10.32812 0.6923761 0.9446503 0.9955996 0.2090238 3.722806 13.72377 38.36702 1.870715 1.216707 11.68036 2.591835 0.4148405 0.3114543 0.4650338 0.5966131 20.05103 0.4190636 2.624671 13.08879 0.859096 3.219597 0.7079614 0.3780816 14.35207 6.660384 7.876639 3.221649 0.4899337 0.2605253 19.23317 16.3929 8.227528 6.325944 6.005603 0.5816768 0.5206212 12.62407 0.6591253 18.01778 0.7381991 0.3373421 17.81193 0.220264 0.6934761 0.4399242 5.542321 0.5155782 0.6824648 0.874971 1.455032 0.5521188 0.5987276 0.636488 2.915803 0.869706 0.5533091 5.529265 2.093757 1.110324 9.942841 1.484361 15.73677 7.957806 2.152243 0.4520388 0.6229542 2.148878 5.314982 5.048038 16.41534 1.479516 0.9244794 0.9016101 9.843244 0.9933231 0.2533988 2.37543 2.491915 18.70877 5.892089 2.15397 14.88084 0.5451205 2.901203 12.35466 1.504895 2.068697 2.328887 0.5957071 0.2319347 14.80776 3.181437 0.5921694 8.518779 6.856906 9.973399 3.832222 1.554539 2.021655 1.472171 10.53465 100 9.648428 3.702772 2.008113 0.524185 0.7252304 12.71877 15.71156 30.45124 0.8412249 6.929986 11.38463 2.637654 4.111388 0.5112823 1.447201 29.19877 0.3559214 0.3445428 1.846879 1.374887 0.4728743 1.134109 10.99986 0.4416392 1.20042 0.5463474 0.4786843 1.426703 0.5664541 7.12157 16.02907 0.3824123 0.7091186 5.584356 3.572134 1.134799 0.9963171 5.023562 18.8628 12.95004 0.9061709 14.64157 2.87702 5.60915 18.12285 2.565506 2.583391 7.653944 14.32048 13.446 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 2.454159 1.329294 7.171144 4.948479 2.825364 9.842735 8.904752 5.894869 4.324637 8.743067 8.330861 4.701938 6.309814 4.200027 4.230699 2.218988 0.7875366 3.99595 4.508219 6.981599 5.729615 8.508557 1.932561 3.499729 6.549317 1.949226 8.980194 1.779127 5.710039 7.980197 10.29325 1.263931 4.387403 8.954494 1.813606 7.458939 6.37025 3.642232 4.790274 7.137201 8.117469 7.931552 2.181353 10.15551 1.157948 9.224009 4.737787 4.886504 2.229783 6.24839 4.960418 5.319944 6.086975 6.070405 3.3818 8.292393 4.182148 4.239664 6.460518 1.216095 5.859136 4.450949 7.580021 3.546239 4.359741 2.371128 7.426124 7.413467 1.158916 1.589492 1.195181 12.40622 2.631834 8.030182 9.597812 4.665343 39.09916 4.98946 2.995763 56.80519 6.300519 9.660398 7.756014 4.21843 7.986655 6.086869 9.32304 8.185352 4.651783 1.650492 7.036902 9.56862 2.620281 7.906662 2.319193 17.0179 4.199078 8.240831 4.323042 1.29343 4.958125 2.858206 3.513444 8.155429 2.513661 2.434731 6.456627 7.352673 1.18553 8.864142 5.786158 6.623109 3.274923 3.312122 5.002528 100 5.376584 5.205179 6.474563 4.505841 5.738427 5.292812 5.982348 2.503058 10.30062 4.021203 2.719872 5.093789 3.681369 10.2314 1.974699 4.469767 7.236778 3.352455 4.263524 8.509652 63.23193 3.66363 3.348057 2.920927 2.90115 6.031236 5.394462 4.097053 3.621725 1.419824 1.42737 3.69228 4.301418 9.33227 29.50192 6.253317 8.147217 15.73664 1.256006 4.727921 4.100682 3.382907 3.575649 3.426647 5.724409 2.923893 3.207997 8.946394 9.050344 5.657655 8.060997 2.52673 6.315642 12.60837 6.012484 5.830341 7.81355 2.42976 7.631755 4.758582 6.927106 4.976879 5.570632 2.357395 6.045209 3.14846 13.87381 4.616722 3.332176 6.495846 9.321366 3.02767 5.041975 1.798337 9.741408 9.056134 5.202923 10.90229 11.61067 11.12543 6.25519 8.596503 7.856215 9.100024 7.306575 9.593979 1.216334 10.05959 5.049579 1.323578 4.817088 10.14394 4.7016 4.599625 9.39098 4.281903 14.89712 6.045888 6.767327 8.018592 7.25925 3.648607 5.22867 2.183005 1.095169 70.66773 4.237602 2.313383 4.637725 1.95486 2.453082 9.695512 1.251725 0.8848929 4.621116 3.920191 10.75248 12.72622 4.778673 4.995952 2.626495 11.70632 6.980342 2.666024 6.557996 3.575004 4.271514 9.787486 5.566549 61.90219 9.851171 2.909734 4.045384 9.388446 2.734412 6.846829 1.942542 8.53282 7.910582 5.772487 2.204121 7.483377 9.070565 10.21119 6.412713 4.538435 6.11603 1.818111 1.129316 2.141834 8.346474 0.3989456 67.46884 4.231146 5.375433 3.429197 5.44405 1.792083 6.330494 7.197691 3.799246 5.602593 6.17839 1.183758 7.138 7.706231 5.956342 7.952915 7.261172 4.388324 4.468182 1.44538 6.842766 3.906243 1.065961 2.460906 6.944073 3.503861 1.736843 4.771378 9.237063 3.087248 11.57494 5.665721 5.217202 6.959823 5.209447 1.961601 9.957933 20.94424 3.094918 11.14306 9.462899 5.966589 6.386955 6.247832 1.866336 7.570375 11.35885 6.272479 6.600416 4.29716 6.776003 4.282714 0.7215627 2.044369 3.677305 4.675881 5.807757 6.085269 4.565951 8.787725 1.591391 6.820866 8.093156 1.121485 3.018508 1.660552 9.690114 1.374056 3.348608 3.496936 2.089082 6.001997 1.319359 6.720435 9.900836 6.740427 9.617513 3.90828 4.46388 8.532512 5.238579 1.631156 8.535898 5.67681 8.237366 6.977927 5.033957 4.219929 6.390376 5.946472 5.224716 7.92677 8.250443 9.680532 14.24947 1.219341 5.979134 2.370363 6.266415 2.803035 4.921452 4.0968 3.233486 4.115703 54.93587 5.502235 5.650977 5.80971 10.28764 8.046032 7.683739 9.50935 12.60046 7.712288 4.205424 9.083544 5.896015 4.123564 3.343534 1.158713 2.955487 14.28767 3.413581 5.347755 5.102574 4.988661 7.888884 5.558233 4.138781 4.903994 5.992653 2.204053 5.320951 7.068372 7.88597 5.963837 2.947719 9.225581 1.21815 1.369119 5.352074 4.037386 4.109854 6.808606 7.374347 5.413013 4.607307 9.691263 11.85645 2.796534 2.960078 18.90467 1.801923 5.089079 9.169504 63.92032 3.458456 2.305749 5.335699 5.553712 5.967772 1.036552 1.789843 3.408549 5.103675 6.986614 7.539273 15.30857 9.249748 5.50797 6.595437 7.768984 9.829714 6.328247 7.838752 3.498294 9.493877 4.908598 2.1146 6.324214 5.579674 5.810824 4.4795 4.554089 6.302262 5.264377 1.221205 2.667758 3.414201 4.532602 6.767216 31.21065 4.981948 4.027431 6.770156 4.288147 1.199698 8.614401 5.90315 7.723104 3.346998 11.88725 4.080554 1.496123 3.860782 5.157602 8.577374 7.04533 1.847176 3.114613 2.92132 4.843994 2.61113 57.53801 1.380679 7.848474 1.085649 8.055998 1.12354 4.633417 7.813233 7.256953 6.249474 2.998419 5.645242 2.306895 2.379791 7.977155 2.256708 5.060606 6.121019 4.210127 1.997251 7.490154 4.095997 4.071671 81.50779 5.632448 11.2742 3.625419 3.399421 4.487198 5.901223 5.065613 1.013619 5.410531 33.17243 1.628031 4.835219 8.436039 26.67377 5.840276 9.866642 4.880674 3.978453 44.66933 5.904668 3.493084 1.481114 1.261698 2.914728 1.319559 5.179019 4.091453 4.173639 4.080665 15.10424 5.904011 4.442101 1.156521 1.421492 5.039466 6.372565 7.701815 3.378397 4.216278 8.585439 6.58611 4.639675 7.799754 6.359976 4.150807 10.41056 3.68942 11.561 3.158206 5.947499 1.190598 5.310682 3.469473 10.20813 7.00875 6.093075 2.310728 1.937455 3.521681 0.9621486 6.613799 8.028719 12.0963 2.732526 5.300229 4.731663 1.886859 10.24206 4.169395 4.198309 2.528051 6.051084 6.384134 8.523904 8.153474 3.176176 12.369 2.69898 7.598199 3.720557 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 f73c78b6-6873-47c9-8466-d5641b804bc3 Siloxane A253006 101 True False False 1 4.274041 8.036555 9.746503 6.292561 5.797738 8.567127 7.285049 12.4421 92.94153 4.410896 7.467662 7.141923 4.020999 3.616404 4.068722 7.289123 14.42836 3.372863 9.372363 4.988103 2.995383 5.426703 2.856113 2.355826 8.641798 9.201233 10.97373 5.714324 6.322413 4.054701 5.097311 10.58829 5.383836 8.191649 4.294936 5.63944 5.466111 5.568364 5.092223 10.08739 7.160452 5.512907 4.102219 3.247956 7.299798 4.731805 3.671022 7.40822 3.954985 4.693129 100 9.750276 13.31239 2.56486 4.658027 3.397911 6.60355 42.25975 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 35d9ed81-80cb-474d-a365-d7590a3b0e0b Glucopyranose [-H20] (4TMS) A177004 101 C18H44O6Si4 False False False 1 25.52669 1.047891 1.17485 0.8714812 7.875384 20.96285 1.329784 2.935761 17.28913 10.31353 1.741935 9.391286 2.792277 6.61385 1.238205 0.8104353 4.918806 1.134937 5.754554 1.693833 2.819065 2.693113 6.354589 8.265719 2.557532 1.505354 12.68519 1.132309 8.176978 3.836488 18.46695 1.225448 10.47132 10.17436 8.97687 1.583155 0.7430472 0.02488456 2.368178 3.208875 0.9855063 11.17051 11.74107 4.890493 1.483131 13.97998 2.574941 1.073676 6.84668 2.255163 10.11103 1.191401 2.254058 8.088711 2.090755 6.066668 2.057409 6.403654 3.198128 4.092554 3.710918 3.579173 5.178996 7.422192 3.283063 9.621137 2.457591 9.999232 1.800028 4.430483 1.527502 5.01574 0.01310057 11.18127 11.6566 5.249584 0.6729516 0.8481044 11.08778 32.93867 3.437137 14.09588 9.569138 1.331255 8.664222 2.431315 2.777437 6.478687 12.66327 6.234119 1.332581 1.476678 4.694316 1.076584 13.13535 2.915589 2.619781 5.496735 3.843769 4.694054 11.98755 4.53466 13.09664 13.68843 10.93405 12.50885 7.892181 4.269552 1.610644 4.268989 6.661153 19.36138 13.13453 0.3266249 5.849209 3.977985 10.30811 8.916535 7.17207 6.805312 2.294307 24.50858 6.094229 10.72388 4.904157 15.90218 23.83665 0.9159366 9.633578 18.49993 0.008820068 9.441994 2.24287 15.04628 6.704767 3.206353 1.518885 13.64396 2.23116 7.648856 9.028418 14.70577 9.633826 16.79463 8.169656 5.622467 15.88089 4.283318 5.489394 10.61526 2.976465 10.55342 15.02585 2.84292 2.198817 11.60114 10.29988 7.424189 0.9935832 10.81673 5.856986 10.48492 5.450611 2.496368 2.836076 12.98315 16.83507 2.036776 17.91622 3.268892 0.8674599 13.41214 7.715522 0.5920419 6.873602 12.21919 2.331938 7.837916 1.082343 10.05253 5.95423 7.050534 3.245349 7.318276 7.098966 1.912466 2.803138 0.007497806 21.50605 27.71859 2.791876 7.128279 7.594601 3.854281 1.889807 2.466786 6.90286 6.323338 9.529934 5.637975 14.08804 1.744684 5.004332 10.7742 0.378275 3.503632 2.882009 1.611074 0.2763419 10.69014 13.82574 1.604031 6.13153 1.129938 0.7573579 17.04747 1.876973 18.75031 4.790945 8.535148 2.423463 6.371513 0.8842605 2.996156 12.78027 11.6223 16.11904 1.575644 0.5592239 0.6841782 11.73482 1.436675 16.57277 12.7825 5.821558 6.187871 0.9468933 10.92558 1.022283 2.266235 9.289364 14.15346 3.505873 4.18753 14.29804 4.973348 0.7409716 7.370489 9.24356 2.350626 11.86756 19.03305 5.883996 14.95016 12.66243 2.704224 0.02417832 7.346348 2.719985 16.66472 6.7156 5.192878 1.538377 6.518791 2.227123 11.71813 1.196903 3.254188 4.578414 6.372585 0.9459451 2.464878 17.93905 5.039288 4.394103 11.47895 6.064508 9.736074 10.55208 0.4197613 13.05831 11.44742 1.335494 20.6445 4.00005 7.894126 3.290497 7.029458 7.85114 1.181585 30.23488 3.309131 19.99285 9.318533 2.724409 1.032901 2.188947 1.257458 3.612169 13.45038 7.816634 4.304495 2.19292 0.02390608 2.894351 1.006255 3.567528 4.561083 2.252573 12.62899 6.451622 2.328627 16.50065 1.845331 6.911416 2.447124 22.67616 7.398276 15.738 3.223622 3.330865 11.55933 12.05932 8.244489 5.112738 11.55991 11.32296 3.67806 0.674455 13.94609 7.183518 0.3223768 22.35548 16.38365 14.20316 3.202223 13.41388 12.29145 0.9557236 11.73641 12.68028 4.606349 4.425185 21.50486 11.3909 8.030581 4.547918 5.299264 1.764601 0.01208495 3.175709 14.38511 16.98234 4.0403 2.23127 7.672927 4.395027 3.46006 8.124851 0.8613301 6.303773 1.570896 2.968964 2.634174 14.29293 3.865807 5.491716 12.38998 6.832447 6.220383 6.420465 4.193321 0.9180051 0.4762293 11.31206 10.75606 3.816202 7.634998 1.396285 14.93198 2.70583 16.84267 7.89186 6.446976 12.28899 6.65491 13.83381 0.2053986 12.60539 1.270247 6.55926 16.91085 7.357032 13.43921 12.00522 14.6304 11.40021 13.99335 1.446356 12.45573 2.091798 12.98837 4.259874 9.579052 3.160795 9.274552 1.138409 4.473979 2.083168 13.47485 2.681538 5.197007 6.15091 11.73463 7.009768 3.593064 3.140384 7.418526 0.007699864 1.549732 13.95503 8.956285 9.977313 0.7709714 9.814727 7.539294 14.13323 2.018473 0.7748653 1.779104 5.654572 0.3979685 0.7486558 10.19153 1.687764 0.5999981 3.909901 5.642685 4.345933 12.0322 4.079254 15.61735 5.161963 0.4772899 11.15141 7.724044 0.4090747 3.454469 1.457914 5.227628 12.34367 4.208199 4.471191 0.7988653 0.09971854 0.8806216 2.260021 5.080302 21.60763 0.4101624 1.84102 4.887948 2.234764 1.177584 3.488725 10.86748 0.3391543 0.7786121 9.731108 1.643521 2.727533 5.149837 9.17547 2.425326 2.639575 10.69815 0.2986364 10.97723 9.57047 6.847677 15.8867 100 4.76247 4.591769 1.990056 12.16758 1.407619 0.9688382 10.67527 6.058667 3.816791 7.323979 3.929826 14.19345 14.7766 1.90103 12.8609 3.711509 15.60433 5.926055 5.638811 17.27478 12.11199 1.672427 6.067683 0.6872292 6.266449 0.6672578 0.6719325 2.642881 3.34919 3.020034 1.396016 4.944821 0.257599 13.74405 2.430769 3.11568 6.563594 3.765569 3.073887 5.591699 10.24439 3.093942 3.990989 1.604744 10.16191 0.8480546 14.15275 0.01503035 0.06716871 8.292795 5.525272 4.959043 1.405827 12.73628 1.289855 11.15916 11.28851 5.241875 6.9733 3.803406 1.090996 20.58179 8.093361 5.629648 1.108555 2.979373 0.6194175 9.958779 4.272072 13.3238 3.041737 9.13699 3.104258 2.613863 2.059729 0.2077518 3.613405 3.625675 3.854506 7.138726 7.028878 8.141097 20.06968 0.7299868 14.46841 2.478402 0.614447 6.735678 4.656682 5.481154 11.15234 15.61882 1.098268 8.272511 14.83899 2.961163 12.97737 4.787027 0.1551782 24.01599 10.43574 1.852144 14.25263 19b5ec6a-0881-47a0-8f72-d76dd8efd861 D155405 A155014 101 True False False 1 16.59284 0.4142856 1.742295 0.7183217 5.213447 5.46771 1.655765 0.7705164 8.991426 5.105096 0.5585612 2.823789 2.348025 1.485815 0.9250463 0.7891381 2.124587 1.196018 3.570293 2.840169 0.74365 2.401536 3.2666 3.94257 0.7603362 1.203562 4.403177 1.684553 1.919386 3.174559 8.953425 0.4099153 3.235805 2.468356 5.793228 1.528113 0.8733479 0.2019213 1.50349 4.032487 1.205224 5.399004 7.592941 2.191461 0.8290108 9.87812 1.123586 0.9998357 3.537642 0.9465447 6.814648 1.455776 2.301301 2.63736 0.9252632 2.054094 1.491129 5.187615 1.664044 2.235552 2.293909 1.067195 1.932797 6.610942 3.829816 3.827442 2.008966 7.455933 0.9160126 4.174653 0.7690038 2.961574 0.08573283 5.433809 3.31136 1.838934 3.216769 1.229264 7.418603 50.46491 1.853795 8.491728 2.687857 0.7926277 1.740617 1.303624 2.541222 3.734602 4.364708 4.102062 0.2615128 1.842812 1.148693 0.3075944 5.586358 4.552966 1.705791 1.253129 1.029239 2.535323 12.22947 3.095544 5.761624 6.363418 6.722396 5.341615 5.928914 1.299882 0.8254775 3.818462 2.985608 9.023373 6.334615 0.3638789 5.22507 6.749824 3.463548 2.172207 1.666215 3.059783 1.517199 24.28964 3.092759 9.431297 1.795647 11.95389 15.95625 1.112558 5.38013 9.642222 0.07923218 2.989524 2.096325 10.99178 1.202348 2.63838 4.277313 6.218915 0.7573017 5.227874 5.162223 5.633602 4.787712 8.623708 3.761503 4.621804 12.36447 1.038264 2.479606 6.701355 2.486507 5.128114 7.141368 2.762828 1.178867 3.49582 5.647491 5.335645 1.935494 6.740826 2.226851 9.389182 2.75246 1.777225 2.634387 7.301408 8.824468 0.8811651 7.576724 1.037178 0.327769 5.760111 5.495223 0.2660725 3.681983 4.675579 2.125988 3.336402 1.282434 8.669827 2.924378 7.61587 2.249694 3.286646 4.353427 2.186339 2.358881 0.1307968 8.213167 16.42109 2.566059 2.469902 2.764284 3.039233 1.95984 1.973734 2.026061 5.905511 5.834934 1.54057 4.80266 2.967844 2.591729 2.734873 0.3782839 2.008541 1.523686 1.505995 0.2894008 9.577929 4.855268 1.615772 2.093647 1.458157 0.9130613 6.236498 3.019975 7.493146 1.044316 4.419619 1.283938 23.55888 1.63193 2.0787 4.984049 8.705244 12.77462 1.99421 0.2627332 0.3095722 8.27639 1.701373 6.323305 5.958863 6.358417 4.02533 0.5910203 2.466746 1.762511 1.243264 5.370299 12.18783 1.377527 2.782109 9.848151 18.18254 0.7896559 4.66436 3.895767 1.445376 6.133928 9.943913 3.408958 9.816328 3.73981 2.992492 0.1062558 3.52356 2.685148 4.99877 2.283359 2.091576 1.707135 3.401515 1.203906 9.40871 1.812111 1.384333 21.54842 4.417675 1.197755 0.9615 8.609291 2.936423 4.590546 3.336193 3.290468 5.210449 6.483842 0.1856127 11.32053 3.69989 1.757083 9.131025 1.280126 5.557969 2.086558 3.684734 1.916965 0.6873162 9.766602 1.063158 13.61699 7.034227 1.899389 1.112866 2.621593 0.7283906 3.038262 4.938702 1.938517 2.446838 2.162344 0.2861867 2.316164 2.105304 2.253461 2.030746 2.724184 3.705933 3.454628 2.087425 5.917381 2.117306 3.255727 1.797629 9.606002 4.047321 8.089045 1.709335 1.167602 10.42311 7.608325 2.574988 3.012535 11.29214 4.543583 1.806509 1.042756 9.409267 2.501842 0.1443806 10.56293 9.132811 4.985153 1.856014 7.702176 9.014319 0.2990352 2.177693 10.70146 3.690529 1.868494 7.569615 2.425595 3.674999 2.778458 2.045592 0.6297597 0.07059799 3.23533 4.717028 14.88349 2.050488 1.443447 3.663997 1.344203 3.216004 1.58562 1.606023 2.687043 2.423526 1.605978 1.429024 5.883098 1.912008 2.613311 4.449588 1.880704 2.034239 1.179273 3.51411 4.510067 0.4642494 5.777561 2.868377 2.472356 2.749046 1.920318 7.712778 2.136975 7.666804 6.335605 2.018865 5.63491 6.03855 4.5008 0.07474241 7.653346 2.9022 6.896483 9.451312 2.584253 3.767476 3.42418 8.433087 6.343387 10.07542 3.206226 13.58006 1.46014 4.78346 2.757336 5.652317 1.584524 4.352934 0.5545325 2.418069 1.72311 7.239935 0.6070487 2.860627 1.896536 6.851192 4.711018 2.425975 1.380909 5.906264 0.1326838 7.393243 7.681262 5.685476 3.214439 5.838417 6.804925 5.333317 3.133097 3.079468 0.9578632 0.9095292 3.367627 0.4813349 0.4707627 2.949294 1.8972 0.9839559 1.820718 2.750313 2.311211 5.936924 3.401465 6.331926 3.105229 0.3455715 5.741094 5.024882 0.567899 1.878559 3.04514 3.591608 7.027878 3.705236 2.530161 1.266849 0.04427386 0.7106459 2.179189 2.398467 11.20536 8.324902 1.282204 1.152508 1.909911 1.117234 1.884958 5.168805 0.7985832 1.278394 7.576488 2.895035 1.530266 2.633975 7.724173 2.214697 1.062775 5.58208 0.535165 5.609988 6.675427 1.923232 8.838538 100 2.431658 3.943698 1.070525 4.250342 0.6142017 1.427851 5.754707 2.074369 2.336127 2.469292 0.5603845 9.578849 8.104882 2.281954 5.945215 3.272919 6.421989 3.342319 3.151556 8.525534 4.783782 0.4388101 3.383612 1.229381 2.900878 0.5142741 0.7582699 1.668522 1.373879 1.367146 0.5350002 2.726195 2.616902 10.86946 1.924682 1.761248 4.17755 1.393869 3.208492 3.731495 4.764477 14.1981 2.078943 1.437918 5.368775 0.3309988 4.553825 0.02055037 0.214467 4.53763 4.55296 1.312392 2.13477 5.363117 2.433609 4.218938 5.296972 3.929973 2.76432 3.500695 0.7493242 11.56954 2.107719 2.239474 1.367525 4.120309 0.263972 7.213877 2.449775 6.167611 2.733012 3.154716 2.047958 1.395425 2.130924 0.1691023 2.761256 2.03235 1.435687 6.588976 6.045828 2.428969 8.654346 0.3994756 2.498085 2.16778 0.4253139 2.130291 1.651556 4.269721 4.090947 9.793248 0.7166769 3.440486 7.988578 2.558419 8.061531 2.411127 0.1198729 12.5842 8.224368 1.941385 10.58069 6e52b5fc-5676-4139-977a-4d643eddb159 Gluconic acid Acid (Hexonic) M000508 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 526-95-4 ChEBI:33198 C00257 Gluconate 05aee292-e223-48b5-b0b6-da88d117139d Gluconic acid (6TMS) A200001 101 C24H60O7Si6 True False False 1 1.069126 0.2106212 1.365307 0.3393581 0.16314 0.1779678 1.287482 0.5592102 0.1146057 1.083596 0.1502827 0.333218 0.0860711 0.2564398 0.2901329 1.450893 0.2089165 0.1877881 0.1379767 0.4368134 0.1377652 0.4423852 0.6196846 0.2023257 0.1505331 0.2224674 0.1358522 0.4582614 0.2300575 0.1598313 0.1594872 0.3233689 0.1408242 0.1902072 0.2540302 0.1023988 0.4937034 93.32118 0.1204634 0.103163 94.92735 0.6502466 0.2238364 0.5134678 0.6251525 1.755413 0.1124579 0.08235896 0.4325613 0.174555 0.1871349 0.2519411 0.7101763 0.3127646 1.537656 0.1447227 0.1485304 0.2724852 0.4347433 0.2473764 0.1203248 0.1505023 0.1897463 0.2461625 1.184955 0.3966828 0.1514516 0.4036078 81.20729 0.3135509 1.589176 0.1847526 0.2858506 0.1358925 0.5136718 0.1648714 0.1897305 0.1387357 0.2405858 72.54459 0.1497121 0.2544427 0.1906555 0.1390974 0.4910788 0.3339386 0.4449224 0.1628752 0.06160999 0.3396315 0.1476238 0.2246946 0.1905071 0.1761252 0.629955 0.1722032 0.1936308 0.1617948 0.2016606 1.83872 0.1417354 0.1849074 0.3094936 0.1069621 0.297244 0.5537215 0.282714 0.152193 0.2183048 0.2194736 1.284395 0.4989749 0.3209457 96.12136 1.526515 0.7885627 0.2741728 0.2102678 0.1965225 0.1743251 0.2603901 0.1193773 0.1572304 92.72864 0.1173991 0.4203382 0.1321384 0.3538309 0.2433087 0.5296579 0.7395562 0.2705289 0.1845747 0.5853969 0.4122002 0.1231444 0.4463741 0.2107566 0.1290105 0.2594334 94.78143 0.1758749 0.4290756 0.2202236 0.4844196 0.157632 0.2342905 0.1960965 0.6364343 1.113369 0.2182397 0.4697264 0.2045652 0.2091742 0.3086733 0.1299602 0.2394385 0.261605 0.3052286 0.7398714 0.144107 0.09472549 0.1028173 0.6048273 0.1278621 0.1020645 0.192862 1.087699 0.6773345 0.3041762 0.5762821 0.1943235 0.05738628 1.560369 1.230144 0.163411 0.4757198 0.2606091 0.1851241 0.1396297 0.14193 0.06342999 0.261161 0.2108327 0.4358204 0.3539808 0.2716871 0.0991087 74.59724 0.1938778 0.1435627 0.4358119 0.2464255 0.219309 0.4356291 0.09689704 0.2920359 0.1296195 0.1742669 0.2348881 0.1845971 0.154519 0.1621912 0.1612185 0.1961325 0.1865151 0.2297186 0.2693191 0.07759763 0.4223804 0.2635665 0.2982644 0.2054826 0.2418952 0.4346367 56.17043 1.00482 74.46239 0.5465704 1.212058 0.2056205 0.5579817 0.1234688 0.4728957 0.10573 0.1282305 1.341847 81.48628 0.2378609 0.4225652 0.3795342 0.1500883 0.4774394 0.07787368 0.415996 0.7452768 0.2099259 0.4469946 100 0.4432788 0.1831922 0.1068523 0.1071651 0.2000702 0.2497253 0.1756912 0.1767683 1.38971 0.9241025 0.5872126 0.464818 0.1315431 0.07584962 0.08381856 66.99102 0.2049827 0.3741621 0.2039788 0.5325601 82.75419 0.3247138 2.123637 0.2984677 0.1080415 0.2892335 0.1699222 1.259321 0.816758 0.2314769 0.1429259 0.0782456 0.1581123 0.1687446 0.2334097 0.2696692 0.284593 0.2120651 0.1778681 0.1712332 0.155324 0.1814099 1.114261 0.2887086 0.8051545 0.1790877 0.3887079 0.2813184 0.6903217 1.332103 0.157266 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 False False False 1 33.68733 8.411411 2.714815 4.353978 1.898118 77.89467 0.632609 2.364888 27.00987 2.100316 2.016174 23.01887 8.989746 14.45663 1.540255 7.502283 16.88529 2.990346 19.82872 0.8316925 20.42077 1.597524 18.78918 7.527186 1.356671 12.92556 2.922853 10.84327 3.016564 5.887341 2.729419 8.399093 6.192652 2.465557 15.98109 2.984292 3.086861 0.007565038 12.24527 1.499658 3.550344 90.73443 6.532846 1.621493 8.965326 78.13286 4.850656 3.152529 14.10466 1.539265 2.409652 5.102647 4.528152 3.309502 18.39959 2.602024 4.498006 2.860316 4.027918 10.37288 7.149817 16.9909 1.946774 5.262047 3.424703 15.72213 1.097925 3.349441 9.098409 12.38458 9.423274 1.834414 0.006039422 79.98038 3.933646 4.347899 10.08026 4.330426 9.713467 12.16379 2.196617 78.05051 3.01378 4.812574 4.711563 3.717111 2.364692 4.803516 18.8245 17.33895 0.0530987 0.4404685 21.54603 0.01037623 23.13026 0.8807081 2.059639 1.39264 14.97626 10.70411 4.927839 5.428628 6.474154 80.66264 17.88782 20.30242 4.178273 1.558247 9.056166 4.096827 2.128231 3.95457 7.697737 0.002756172 5.384193 9.588309 5.14957 2.952334 6.018436 7.112804 5.740356 6.304142 2.483607 7.340093 7.598364 3.534999 21.43906 1.636362 1.652168 2.098905 18.15623 0.6841975 10.81997 19.97058 1.672776 10.1204 6.197324 1.629566 2.593709 25.28426 4.225017 6.545639 22.56603 4.584532 15.3503 4.801866 15.22544 5.781319 4.897287 9.66514 1.911599 2.901592 1.192789 9.94301 22.96282 2.775334 4.875757 4.411262 1.768461 7.354388 5.783146 15.81357 3.375268 2.026339 2.957803 3.353372 10.02302 3.915491 0.8442229 2.327695 6.498422 7.326597 5.822511 1.998117 0.9847592 3.92072 4.693169 6.292951 5.186462 23.4663 25.4459 18.41438 7.839631 5.878578 1.384886 4.573635 18.8749 3.819838 2.216765 4.397607 1.17746 1.181383 4.612499 9.476074 2.402416 2.977333 3.3434 23.15534 0.6142828 9.679088 3.144853 11.59148 7.530718 8.230049 3.138742 1.819879 87.40992 3.375911 1.775851 4.958171 2.904473 1.50541 0.9352469 24.54526 1.656247 16.56453 9.038329 13.61456 4.290568 2.019665 9.644679 16.77273 8.545208 1.699707 7.334124 6.651277 2.367199 2.66853 2.303406 84.7589 1.574934 8.726535 10.29689 2.014924 1.964939 12.59922 3.470171 8.309866 1.783664 1.829833 3.337878 12.17129 0.1225138 4.671777 7.323442 1.50666 8.813615 5.110319 14.04913 76.60459 2.0713 1.290209 0.002564108 5.414956 1.127189 95.07259 4.377219 8.492376 4.391157 13.54028 9.773201 8.992433 7.590158 9.199465 13.98987 5.223513 2.10643 6.557815 4.329279 12.58432 1.669881 7.146309 4.286769 5.911221 2.50059 6.576903 5.297149 2.29364 3.619657 4.651426 20.05135 1.886222 1.434947 13.86715 2.136783 7.696933 16.61542 12.56009 6.346139 5.374691 14.49029 6.142342 4.92913 11.22095 1.089042 3.866823 15.428 3.731862 2.823663 0.8443635 2.340629 10.50441 1.246035 0.9149258 6.022566 8.580505 4.73298 17.14423 2.629031 2.317145 7.160784 3.674316 5.310771 8.294313 3.504373 4.207138 4.029634 2.663955 18.34472 3.149761 3.183513 2.755036 0.9962099 7.152412 1.794707 2.238536 5.434072 24.4498 23.75607 1.961592 10.19695 7.024541 3.793144 9.261402 2.817945 17.33005 1.934791 1.600393 32.09803 3.6561 2.739601 2.071497 1.642873 12.246 0.002443675 1.09551 4.312185 69.96967 2.086281 7.49088 5.709363 4.259311 1.836565 2.855682 5.443284 3.602459 0.5884893 1.921652 9.826092 4.277043 14.16868 3.450029 1.941826 18.96037 2.544693 16.69299 1.391927 10.43485 6.685723 5.402495 1.532541 1.046193 18.50289 2.744294 77.18433 0.612574 2.239554 2.562785 3.164928 4.080239 6.87521 19.22348 3.381492 10.65239 0.3806802 6.319697 2.744185 17.71247 4.487287 2.011597 2.990614 6.953385 4.634797 0.6091048 8.863445 4.831536 1.926922 1.101066 8.158752 14.87936 2.101455 9.002548 11.79679 8.357932 20.54311 17.99677 1.513131 2.070132 1.128994 1.264244 1.15719 3.969613 1.548446 0.006775985 7.549304 21.77702 1.521597 68.85693 8.961679 19.31988 21.48406 4.100437 1.392839 3.661975 8.709137 15.13051 2.989277 3.40986 3.090566 1.522082 0.008389068 1.811606 6.990071 1.815073 1.809273 1.650486 2.59591 2.822079 0.010067 100 1.904975 3.357963 4.486613 0.9370469 1.762507 23.29806 3.958821 6.507149 3.510605 1.4082 5.913205 1.529038 6.130756 32.0081 11.90511 6.016348 21.85359 4.988207 3.577667 9.885005 2.43562 0.001956142 1.782938 4.641755 0.8407091 15.7886 12.14378 2.585553 11.54263 16.48143 4.373375 3.175463 19.45542 18.97768 17.82928 18.65667 12.47889 11.97887 1.343078 9.536157 3.100705 9.061068 1.418455 3.163177 2.322387 4.080248 2.68749 18.85019 7.19254 18.21408 6.538774 17.49974 1.955006 2.388258 14.96296 14.42667 7.378677 8.839446 1.266772 37.27312 2.520852 1.960767 6.829151 1.548281 0.9933605 12.95277 3.981108 10.43668 1.81089 11.38671 6.209087 2.430187 0.9179353 19.11352 20.24696 0.9002975 8.405731 19.29898 10.80507 21.49625 4.723102 12.56528 7.981119 14.72945 0.1567539 0.4602158 1.705046 7.264722 1.885239 0.5113378 5.273026 4.803846 23.84285 20.24417 18.30527 5.468948 1.695036 8.551076 8.70259 1.272499 2.870182 3.607363 1.753994 2.499418 7.099944 17.35179 0.8436648 16.97359 5.867182 9.788377 5.147654 2.947407 1.322612 5.341358 2.393765 5.668973 19.00642 18.5451 16.39571 0.003328294 3.733861 1.283348 7.15089 3.164739 6.804561 18.32341 2.123607 3.103926 4.090599 16.41197 5.197914 1.309065 2.10193 2.845159 2.925653 3.081556 19.40146 2.7917 2.498407 6b2c9674-5f06-436a-8ff6-dc15baaadd80 NA A142003 101 True False False 1 16.06234 2.799584 0.3063398 0.2102594 3.565364 14.70834 0.5401508 5.985699 2.270631 0.4323383 1.006195 1.093123 0.3769132 0.5732498 3.100518 4.196387 0.7231562 0.5363783 0.267764 6.394981 1.255742 0.8984439 0.2291282 0.2516015 1.855482 2.765567 2.294353 0.9943686 0.848472 2.26363 0.4685581 0.9818507 1.494368 2.412915 1.256894 15.75955 6.17664 1.583388 0.3402645 42.89381 0.1796482 0.6809425 2.876196 2.249753 0.3737873 1.758688 1.525245 2.440688 1.741753 0.6673688 1.355798 4.390869 2.44813 2.157689 0.1906822 4.67387 1.09014 1.761851 2.472771 0.6338539 0.6840035 0.1527529 0.4519596 1.476325 35.87261 1.902486 0.1360863 3.511295 47.105 1.111307 48.07518 1.384152 0.8907251 0.5190149 0.4178125 0.6735248 2.703229 2.978617 1.288713 0.3385174 3.817407 5.190806 0.8434641 0.4984486 0.2350335 0.2996227 2.090205 1.172894 3.338771 1.431023 33.77295 1.978544 8.13058 4.191434 0.1987677 1.713781 0.3667879 4.310698 4.020883 1.579847 2.205598 6.15798 2.374317 1.708451 3.420907 2.912055 5.129073 1.527128 4.03369 2.04814 1.907578 12.33733 0.2461001 1.706856 2.723461 0.5896287 2.579993 0.3584848 4.147274 1.964913 1.11654 1.456932 0.4503819 5.089241 4.894589 2.580191 4.599381 0.3670711 2.852388 3.751438 1.540138 4.216497 2.510244 1.410375 3.262252 1.91505 0.8254063 0.8817369 3.018598 2.749652 1.257308 1.347214 3.464155 3.959182 2.377331 2.049304 2.032266 4.332568 0.2856621 0.5065037 2.583971 2.52901 2.221307 0.8786203 1.779507 3.630948 0.3349658 3.648948 1.022932 3.945025 0.7144889 0.5738529 2.93069 1.16117 0.8581672 5.33345 7.794509 0.9156998 1.972314 0.9521311 0.6280649 0.6346601 5.383054 1.56117 2.732761 0.4990376 1.684314 0.3656037 3.465235 0.2113995 1.579015 0.9006763 1.142616 3.665152 24.02016 0.4688686 0.6357834 0.5020478 3.278853 0.731547 5.409027 0.176083 2.755736 1.286898 10.59021 1.458295 1.128958 2.92871 4.273727 2.304142 0.5628898 4.070732 2.260036 4.72263 1.6339 2.24266 14.32675 2.376436 1.931064 1.882779 0.2374957 2.815791 5.056666 0.5393202 3.0405 3.478779 17.1321 1.804605 2.923345 6.414112 0.2261831 2.316686 2.798399 4.931051 46.89279 2.474006 2.265876 2.58194 1.235558 34.85392 2.919419 1.426475 1.653238 2.308087 1.26887 3.552212 0.4415888 1.583009 28.52769 5.047851 0.2673641 0.2922063 3.66085 4.746064 1.286436 1.141377 1.384505 2.322693 0.4452824 3.429471 3.344995 1.95138 3.685988 1.354675 3.795258 1.236958 2.849576 0.3928904 1.310348 6.158694 2.926433 6.399316 0.5108679 2.369601 2.375664 0.4928468 1.092464 2.438712 0.2190808 1.553571 0.9696569 1.020246 3.473761 0.2892005 2.157954 2.653537 3.245925 1.406312 1.408871 0.4300196 0.2294593 1.294105 3.764284 2.277409 2.766348 0.2122972 0.2930878 2.416788 3.626469 1.663301 0.3848973 6.837024 1.98895 0.3207245 0.1076504 3.513611 0.8845735 3.372337 4.364661 2.54488 3.788666 2.038774 3.454617 2.418764 2.782642 2.483952 1.788381 8.149931 0.4389834 0.8977941 1.125898 0.5889515 0.6154193 1.098923 3.035537 47.31967 0.4852317 0.9612085 1.661834 2.232577 1.219928 0.2467589 1.558834 0.5076338 0.4484486 1.223084 4.038548 1.396098 0.4744366 2.016151 2.393017 0.640403 1.737859 3.043859 0.2727093 2.007593 2.961082 0.9122143 44.92707 0.2768796 2.943468 1.033298 1.181144 3.590938 2.460644 2.58484 11.02641 4.691868 1.950002 4.447145 1.767455 1.906775 1.637102 1.570349 4.358676 3.328479 3.846046 0.6200883 2.589965 0.2904842 1.432604 0.2480613 3.635969 1.366607 1.244091 1.525443 3.429021 1.722401 1.353884 1.164609 1.114497 1.192553 2.285156 1.782454 1.111146 0.6612721 2.654801 12.5212 2.929862 2.141551 40.8074 25.90433 3.821024 6.108621 2.367304 0.2808226 0.4577234 1.161263 2.607012 0.3638043 0.9340945 1.544901 1.634758 1.630628 1.827235 1.489986 2.812223 1.516443 20.23597 1.235461 1.060324 1.173963 1.173876 1.819686 3.561906 4.745889 4.667547 0.723161 0.5608735 2.148336 7.002007 22.86588 2.612162 2.12941 1.399248 1.480546 1.91128 1.420452 0.4369117 3.799278 1.366939 2.518378 3.816422 1.163334 0.2623148 2.073483 0.5613829 2.154629 1.910457 2.375972 1.283724 100 1.759988 8.034019 0.7224128 1.37515 1.42911 0.6046084 3.858267 2.32671 1.656502 0.725562 1.712832 4.644392 3.970484 1.49115 3.36283 0.2804485 2.861124 2.8656 2.429628 4.568356 2.76028 1.513999 0.5181416 0.1540117 0.5324906 1.299833 0.1602171 1.652336 1.316751 4.544622 0.71531 1.026045 1.554582 0.6563748 1.950791 2.702686 0.3372437 0.4724708 2.060623 2.921029 1.68706 5.443503 1.57176 1.187125 0.2766242 1.122231 1.520173 2.54464 2.617232 1.695957 2.661474 2.441055 0.21555 3.139664 3.094577 2.162176 2.807014 1.440603 0.4309928 0.8107531 0.5056847 1.627512 1.361118 1.546099 0.7931469 4.298833 4.160894 0.5661818 3.459195 1.440116 0.4471184 1.998716 0.2648188 0.8283249 1.188932 4.49201 0.2683645 3.606558 2.156687 0.3960326 4.393924 0.3988957 48.90267 4.669572 2.570519 5.618215 2027729e-091c-4f23-87aa-2d40d8a5c67c Pyroglutamic acid Lactam M000037 101 DL- C5H7NO3 InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) 149-87-1 ChEBI:16010 C01879 pyroglutamate b5d15b10-4799-4d9e-9d97-dc7664b1a084 Pyroglutamic acid (1TMS) A151009 101 C8H15NO3Si False False False 1 25.1964 9.777888 4.831842 9.064841 11.61817 42.93897 11.67646 3.116288 6.928683 23.31093 7.637737 5.765772 12.99834 8.121041 3.673051 3.301097 5.314514 7.741899 3.656278 16.52892 1.675295 8.443657 6.51865 18.61283 3.433426 3.87252 14.92806 10.35754 2.962761 11.31824 28.83508 8.629834 8.746524 4.209725 3.297483 3.050077 6.448199 8.852642 17.82858 8.784287 60.93248 7.248418 5.25503 15.03628 24.80317 1.59357 7.376978 8.367693 1.519825 19.58885 7.968382 13.84086 9.386914 3.50559 5.363229 14.46061 17.48638 2.188006 13.60928 5.664399 8.129879 6.233929 11.94672 13.7466 1.921329 3.593445 23.65776 15.18299 15.70597 13.63712 3.747788 28.91262 7.824486 7.20249 52.57225 11.64006 7.306652 31.37576 3.39975 36.72555 11.05707 12.28565 3.870106 11.12747 5.36182 7.488728 6.02251 7.563575 3.861904 6.647983 9.045751 52.26482 9.249504 1.901187 1.571796 11.39829 14.20618 11.78577 6.902514 26.85832 6.51927 6.547133 15.63824 1.481547 14.54889 8.342495 10.71496 19.3348 3.587606 0.5176539 24.45488 27.08168 5.019691 10.62975 6.224826 6.371047 1.931144 24.74444 11.80331 12.51869 1.969319 13.0709 12.70793 9.209837 13.26172 30.2372 6.96156 10.53894 5.119283 1.873547 7.791012 100 5.067318 2.508811 6.411773 5.290878 14.8163 16.0489 9.398166 14.35221 10.90031 5.938889 3.065052 17.34785 27.02003 19.35049 14.83926 7.737734 8.747559 13.62722 6.59919 20.02555 13.9288 16.14337 9.122701 15.88159 6.411835 6.862893 18.7223 10.88494 21.20597 10.49893 2.429259 15.12624 1.659289 9.855057 25.72515 1.1178 17.83737 8.670429 2.545622 13.70486 14.0941 15.66225 7.964228 7.9271 21.80929 6.035846 7.593428 9.751473 7.719553 5.231586 8.76981 17.36481 3.649299 11.35253 20.31579 3.770629 15.70038 7.063404 15.10322 9.309775 4.737491 11.10934 21.78284 10.85912 6.353203 14.95632 14.78357 13.89461 0.853529 11.23701 14.1864 7.089887 1.423003 20.42422 7.841856 7.385394 15.07401 9.66384 3.672318 3.051778 14.3711 21.95492 5.513244 9.345386 5.512262 3.731205 6.637447 5.017559 5.687561 6.369392 20.76543 5.050966 28.33094 37.63547 14.76722 12.16641 3.989635 3.879195 5.519568 5.057365 19.52824 10.89905 5.93468 6.029579 19.28561 12.37476 3.505105 6.428716 11.37865 3.287152 5.674205 19.08954 12.94703 31.2791 15.24701 11.09402 18.97659 15.9899 32.75296 7.179356 7.464615 9.775764 11.87144 15.17071 11.96439 21.4928 18.70613 15.66536 6.759784 14.01901 14.07506 4.382444 13.09468 20.88931 7.083635 17.46578 18.66808 15.36494 3.69669 18.47057 6.653255 15.38525 17.95872 4.262711 4.44571 11.5296 13.45026 10.53096 2.230962 5.275821 4.03923 18.0527 8.537893 6.731843 20.56919 20.38351 2.285574 7.382404 7.891068 3.039571 10.75559 11.63039 4.290914 37.85305 5.015312 2.757149 24.14269 10.55012 8.14558 18.09953 8.171396 8.956717 4.039447 6.995002 4.995997 11.04227 18.90528 13.66782 7.244435 10.10896 4.781322 6.288932 12.6858 17.45617 8.323264 7.165898 7.315895 24.5687 7.89219 2.298213 7.212127 9.32625 15.57693 13.53186 6.191303 20.9931 2.518333 8.195796 6.389102 10.28429 1.04375 8.7941 5.594292 10.06639 11.4978 2.957641 0.3906143 6.215791 5.301547 48.91458 4.871563 11.29028 13.99219 9.178197 13.42084 3.719507 22.93963 7.105428 8.626614 2.714934 15.933 13.52183 2.716727 15.11426 5.385643 6.672236 3.835041 1.974568 16.43984 44.11008 3.510227 16.05509 7.97466 5.64246 9.139799 17.45268 40.10876 3.705481 18.74638 15.5576 4.577726 8.674269 9.405275 11.42583 1.027326 4.767063 8.877596 15.52474 17.29607 8.774524 8.974749 9.208468 13.29635 8.766293 14.58331 15.78497 9.688843 11.68999 5.811669 13.06683 18.65575 1.952192 10.22228 10.75851 12.40904 2.917762 6.051754 1.811272 7.584575 4.618108 11.64004 8.693092 1.487271 1.595203 9.768481 7.746421 11.03365 6.007954 87.13028 63.52525 5.075689 4.365263 8.750401 15.97442 9.203898 15.06898 12.23161 1.489289 1.954131 14.31393 13.59374 0.9090741 10.06941 7.996313 9.941072 20.48492 13.94718 7.635274 0.4595425 25.37111 12.80844 1.535156 16.65236 24.02479 11.45987 6.92033 8.49265 12.36742 2.899178 0.3803674 5.025035 9.879075 17.8696 9.214697 10.2062 15.43872 2.592704 10.81071 5.813178 12.27436 8.740536 2.687325 15.66193 15.70908 13.91738 5.59165 12.99332 14.73499 11.48782 7.361172 17.04347 2.145578 3.652887 5.336672 4.249501 12.77318 45.28685 13.64945 9.919501 14.95593 6.079687 13.47475 17.05601 20.98971 12.96432 10.224 5.660762 1.691309 6.38207 4.450056 31.87433 3.634788 10.97389 14.36276 4.417362 14.35168 22.05803 5.966222 0.787341 27.58316 5.240989 4.533202 1.601908 4.326844 5.042496 10.1388 0.9025648 13.1101 4.179016 68.32742 8.354735 6.880508 0.9467964 57.79224 8.494579 7.752596 9.370334 7.903419 12.19323 16.25296 3.581385 7.975832 5.504755 18.59286 22.9869 10.58175 14.48304 11.46203 9.1846 6.046108 4.813276 13.31621 18.50575 11.27861 8.430228 7.80473 5.640216 4.406437 6.219426 14.46934 18.42847 3.645227 8.210777 2.489195 2.474022 6.637652 14.03329 8.583963 0.3812334 7.478757 9.626725 3.27308 9.127518 9.887954 5.628993 5.862743 0.3107056 5.972223 1.842628 1.615368 7.183361 12.46727 4.091982 9.472854 12.86101 10.91796 7.529352 15.50015 3.843704 13.76399 14.68796 0.3491967 6.132531 8.194069 7.991416 16.00137 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 30.68625 0.589978 1.400691 16.05426 0.6341586 2.989125 7.292378 0.1371379 21.00747 0.08825675 14.38996 0.3261726 10.19682 0.1793357 0.4458015 0.5263561 13.12089 11.33451 5.347371 3.106202 1.409358 0.4484717 78.59103 0.2241526 0.1519741 0.8193862 0.03155941 1.312683 0.07861017 0.8556617 0.08363341 0.5496474 0.04714203 0.2852289 11.60027 4.725497 0.05100041 2.712073 5.435274 14.2276 5.323765 0.8588514 0.03316131 1.92063 11.17294 2.268452 4.591711 11.59499 0.2249885 0.1800526 7.662919 8.730056 0.05351138 2.018161 0.09318252 2.463955 5.851717 1.697774 6.888573 0.4845907 1.987635 0.1457256 5.377613 3.71551 1.111353 4.5715 0.1387388 2.777455 3.170072 1.665079 0.4322727 5.471083 0.2694001 0.1258272 15.547 24.61538 0.2853103 19.30327 0.1124106 10.44884 0.1964734 0.35033 0.2954764 0.9307305 0.4493242 0.1234188 0.5327857 5.338983 0.8931789 76.58285 100 44.96925 3.548036 0.1139076 0.06815957 7.784534 2.128697 4.016251 0.1199841 5.074307 4.24285 94.27988 0.1457373 0.0209934 1.469921 0.4051167 0.6086133 0.04337887 0.9484901 0.9332265 3.727768 0.0206847 0.2001433 0.1082685 0.6012498 15.33527 0.4496542 0.2644626 0.7617606 0.3988016 1.581857 13.10829 2.315041 0.3513567 0.09821723 10.93221 0.9682049 2.496606 0.2397325 0.1766557 15.33718 0.2110811 0.08224335 58.00336 60.72903 0.05026535 0.5905038 0.7091152 0.09235152 6.054446 3.45483 0.397318 0.1943485 0.290793 16.3124 0.05258413 0.07281873 0.4717173 3.308397 0.7565911 0.1001826 1.050866 7.24309 0.2058568 0.2486497 1.708306 5.377061 18.23427 1.371739 0.655338 26.7839 0.9294139 0.09420555 0.1417871 0.07767076 0.9636908 0.3530659 0.1736443 0.287758 0.4102531 0.08118704 9.079037 5.696746 0.1562753 10.36359 31.36179 0.6537116 0.5302808 9.003165 0.9637345 0.05289505 90.96004 8.517937 0.2133135 0.1029583 10.95498 4.508734 2.00609 1.437786 0.1703916 0.2211596 0.154189 0.5638009 5.862043 8.526578 0.145859 5.812711 0.230587 6.354069 0.002865763 4.529801 3.401258 11.04899 0.1714919 4.297735 17.81317 0.1163478 7.653312 21.69866 0.1734416 5.720445 3.538484 21.32973 47.80309 0.3209553 0.09817214 66.55935 2.800115 0.3377989 0.3169224 0.3780814 0.2136588 6.317415 0.1638859 2.968406 0.4461569 0.944654 0.7476141 0.1404675 5.085833 2.034921 0.1063813 4.462684 0.1506941 0.2041204 0.2385876 18.96281 0.0443918 0.8553924 80.09016 1.505681 0.4005866 0.09902079 9.231544 9.855095 0.05254378 2.776098 0.6881568 21.84919 4.391628 0.3434345 0.5426741 19.64784 9.717387 3.333246 1.124046 12.71106 4.299589 20.59568 1.996568 10.6556 1.727008 0.04268832 7.328044 0.7956332 0.1499878 0.3165428 0.1509922 0.1027135 0.2300069 0.6076222 0.08824997 2.69453 0.204499 2.918576 0.1785939 0.774441 9.838847 0.9903615 0.3361463 55.59058 3.602152 0.1762567 3.956411 1.548591 11.90822 6.810966 0.6186989 0.1713987 0.07686041 0.5099983 1.724804 15.47195 0.1176443 49.41643 69.45469 0.1233543 14.50279 0.2243776 0.2922212 0.9008139 10.42301 22.76398 0.0477828 1.495862 0.04382224 3.195594 0.117553 1.406587 0.461408 1.49748 0.3379487 11.39719 0.4645185 1.172573 0.1994472 0.7928408 0.5612046 0.2325287 0.2724709 0.1416786 19.60047 11.8535 0.07574078 5.923555 0.4212424 0.4627503 1.257146 0.06602502 8.722038 0.5986423 0.004411049 28.87297 0.1584022 0.338394 1.244167 0.1360291 0.3216698 2.156332 0.08890384 14.4163 0.3999545 12.48333 0.06184291 0.0633613 17.83694 0.1867794 13.17052 0.1270155 17.23811 0.5413175 3.952928 0.1067395 2.307386 0.6360594 0.409355 0.8804712 0.1422487 0.513131 3.67868 17.54307 0.1574111 0.2587714 0.05637049 0.02328577 0.3786784 12.14891 9.245755 0.6339163 0.035638 2.247319 0.2067148 0.1563596 6.982814 1.721461 0.1213414 2.394187 12.51752 11.7925 0.4740095 0.2196167 0.08085091 0.2393365 0.3441226 0.6473438 0.9096774 8.561824 2.841555 2.888692 0.05090062 2.718992 1.250015 1.907886 0.1360587 0.7708725 7.878151 14.86056 1.024082 1.117894 0.6116092 0.3089875 1.27111 0.3858016 0.1188879 1.952191 0.4503677 13.32139 11.20366 0.1458677 5.423355 13.93501 5.344943 17.50097 0.0675884 5.133066 16.97779 2.134013 9.485456 0.1536833 0.09396016 0.1197569 5.877658 0.05016498 0.392136 0.1613481 0.1248982 6.64599 0.2332878 0.5016953 4.293194 0.2183318 0.1552307 0.6604487 11.17573 0.5104055 1.015605 4.010412 1.35126 1.257519 13.94527 2.048126 0.2528615 22.68172 17.59644 0.359181 4.709471 18.39571 13.03617 6.186088 0.1450032 13.88512 2.115405 16.90018 2.215161 6.811862 1.254613 0.947558 5.477082 1.320709 0.06709486 3.931258 2.335192 0.4051284 4.796399 21.45553 6.739491 0.8323777 2.822789 0.04657105 1.292923 33.38184 0.0305041 0.09247127 0.8229259 0.0303827 1.978967 1.642992 50.82755 10.37384 60.65478 0.644531 0.06770838 8.215295 8.327414 0.2502362 0.1992919 0.06914611 11.93187 21.52533 0.569097 0.2656096 1.355689 0.2232659 4.643696 0.3717726 0.6135408 0.1957044 12.62761 2.979719 1.009482 0.09574419 25.82509 0.6241354 7.963714 1.337737 3.131003 14.65349 2.611543 4.387467 9.672458 0.4331747 0.3926913 0.2144237 0.4232642 0.4956091 1.630752 0.06893297 3.112412 33.53792 22.36936 2.481536 0.2042997 0.7876155 0.905513 0.2200121 0.1600936 0.1709349 13.61217 0.9178699 1.572985 0.09023403 0.5581949 0.7065125 1.203039 0.3942023 3.865561 1.842453 0.02736976 1.590721 0.354957 5.755304 6.480277 9.430227 0.4508927 13.87834 0.06923579 0.1469593 0.2843428 0.1916685 0.6213847 1.319147 0.1521088 0.1070607 2.463815 16.19051 0.1657005 0.896726 0.5737671 0.1811737 0.03235263 0.2174364 43.4226 13.17622 0.6520274 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 127cba80-4bc0-4126-82b9-de1f3d1a6dbd Siloxane A168009 101 True False False 1 0.3367596 2.00717 4.20561 0.8380365 5.155869 0.8711919 1.24671 1.213616 5.376212 2.464227 1.431044 12.49263 2.399452 3.310863 0.6400613 0.4932732 1.232267 1.133642 6.345187 0.5609012 1.624716 0.6963435 3.068277 1.343822 0.4972822 6.566743 0.6450383 1.42454 4.345979 11.14864 1.316582 1.436703 0.2755011 2.523075 5.39654 0.826393 3.629467 4.645722 1.491202 2.867902 0.7510637 0.8654816 9.09094 1.166851 0.636784 1.373945 8.888407 1.659119 4.527599 0.7197196 0.3101044 0.5500252 0.4137439 6.847251 0.7734428 2.104946 3.162798 0.9670494 1.679438 0.4847354 0.09787688 0.8886401 9.413818 1.043567 1.79164 2.561723 1.104805 0.2364995 11.73084 1.983554 0.3992413 62.49973 0.8810607 5.916803 0.4370838 1.693668 0.5539917 2.220136 10.96674 2.169184 2.932714 0.3392754 2.575997 1.721983 0.1797422 4.060758 0.8888043 1.189923 0.6086371 0.7688386 0.4347291 2.085746 1.007116 1.364933 1.361156 4.033121 0.8180253 3.662045 0.5227055 2.365375 1.842707 10.72163 0.780163 0.823427 1.240162 10.29746 1.871743 0.3331352 0.6505951 1.90432 1.859076 8.144604 0.3687091 0.5805297 1.69225 1.302325 4.929502 1.627839 1.120452 10.16337 2.715034 3.827764 3.888384 0.436289 0.877146 56.38786 1.40828 2.299627 3.816035 2.30388 1.5825 2.242291 0.1985694 0.941394 0.2707882 0.9126214 10.61 1.950113 2.046332 18.35384 1.131619 1.31063 0.8362681 0.4767699 0.8777395 0.6197342 0.2902142 1.351081 11.5057 17.77724 9.978561 5.73151 0.3013975 1.724215 0.5951099 2.623029 1.841564 11.69578 0.7656905 1.810134 1.540109 3.05527 3.324365 3.080523 1.440362 11.05292 3.178277 22.0259 3.347162 0.2908438 3.290866 5.736079 0.6417824 1.332363 8.098037 1.202435 1.234859 7.707342 0.8602489 1.189556 0.4903011 1.15133 2.206385 10.89291 8.446602 0.9458005 2.45043 3.500786 0.7683972 9.220048 4.045592 1.520988 1.301907 1.770155 1.603629 1.190422 0.777326 1.929107 6.664489 2.335032 0.3253109 0.1906946 76.38437 1.409122 0.6746404 2.080683 0.4201265 0.4631549 6.42247 0.8475907 0.6518881 7.917269 15.80357 0.9092846 2.017203 0.9388857 0.939528 1.752515 1.451175 6.558688 0.9717081 1.979738 0.3689557 8.948067 79.08162 11.47415 1.334039 0.6601803 0.388885 0.7940589 6.310094 6.452579 4.12117 0.5645543 0.8052148 5.59652 13.00491 0.6214505 1.632863 2.173424 1.012045 9.033778 77.55345 1.11873 5.203672 0.8056019 1.414286 0.8510336 3.212481 10.28615 2.360059 1.153866 0.6384689 5.968226 12.25277 4.194519 1.197109 0.4177136 0.2684648 0.3510314 0.7907586 7.46387 1.407272 0.3657832 7.222011 12.34373 0.8394588 15.12677 1.565343 3.22932 3.005963 1.075034 2.91885 5.014686 11.13959 0.3312633 0.995681 17.19423 5.952471 1.748627 6.424829 2.023442 5.107223 8.50041 1.781732 1.766676 10.52215 3.176913 0.7359905 1.798706 0.7106528 1.97254 1.364221 1.821771 0.9189584 0.8590153 11.74154 1.284241 7.2446 0.33285 5.470319 0.5475992 0.5900416 0.4523305 0.5708927 1.372621 0.8826085 1.340312 1.442786 0.3549669 1.113776 0.5434548 1.997592 1.848681 11.49564 10.92154 11.13453 4.457106 1.543677 9.260614 3.108797 14.34693 0.8750631 1.655935 0.7132809 1.08326 0.2596647 0.9320586 0.8707265 2.937942 0.7850775 0.3760219 2.969548 16.69053 4.642412 10.06172 1.242104 4.461123 8.637555 8.992768 5.483075 4.761302 6.896139 2.375787 0.6649179 2.28756 1.542853 0.6544468 1.017841 2.561211 0.982697 4.947678 2.724164 2.097519 0.789334 0.8719036 0.5384035 1.185912 11.04027 0.5688074 0.77649 1.505076 2.417059 1.413591 0.9047543 1.630866 1.115758 6.174292 0.5447256 1.573462 0.8814331 1.941199 1.83623 1.505521 3.079849 1.312042 0.9125145 15.56079 0.5281703 2.005302 100 4.911442 0.1473392 0.3555784 6.061148 1.156094 0.6285601 0.4882528 2.791099 6.089351 7.721228 0.9348867 2.085915 2.215305 4.999687 11.99401 1.894041 0.7211905 1.384147 1.218798 0.5827959 0.5708339 1.033671 11.17978 0.4938913 4.651043 0.9074197 5.247245 1.130782 0.4469947 0.5703766 8.294319 9.176016 10.69389 0.2880132 5.913424 1.909777 2.064693 0.7955953 7.434389 1.740558 3.938409 2.6217 1.125321 5.888443 1.294706 2.297032 1.184839 0.3078032 4.727654 0.2838169 70.09496 0.5163943 1.109747 0.7080793 7.554171 8.249079 2.312654 1.424579 0.4689093 0.6217682 0.3940126 8.588141 0.4550276 2.370265 4.237328 3.057766 13.0424 1.092587 1.856775 4.641074 1.422497 2.730216 0.631259 0.5844532 2.146921 4.236495 2.221051 0.9762291 0.6700059 0.9353027 18.26891 3.947057 2.842504 1.362759 3.959721 13.69127 6.007362 0.2650697 0.1065817 0.4094299 2.935199 0.2400097 5.995698 0.1651926 7.410834 2.560949 1.860758 0.2024906 5.910526 0.9237202 0.7042148 2.511528 3.077791 2.393952 3.014356 1.07041 6.019285 2.795851 1.530949 9.020812 2.871526 1.758133 0.342923 1.172712 1.212962 1.005546 7.664577 4.509012 1.463983 0.4495757 0.3780857 2.707481 3.034499 0.7943889 0.9829562 1.167021 0.680123 2.485644 0.3526691 1.884972 0.657218 1.6309 2.195205 0.8469369 4.700909 3.619383 0.4051945 4.641564 0.5863864 9.831287 0.722252 edae4876-c383-4ad4-a419-10c0550931db Tetradecanoic acid Acid (Fatty acid trimethylsilyl ester) M000480 101 C14H28O2 InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) 544-63-8 ChEBI:28875 C06424 629f4f40-8641-493e-b627-df49ab4cf71e Tetradecanoic acid (1TMS) A185004 101 C17H36O2Si True False False 1 5.843728 1.202318 1.357771 3.870177 2.958901 5.675006 3.346413 1.902759 3.16892 2.952854 1.929832 1.196255 2.304334 1.654871 2.11693 10.00108 2.376522 1.100047 3.03794 2.725196 1.99093 1.373834 3.336767 3.363029 1.412099 3.127512 2.711245 2.69337 0.9722031 3.267083 4.441816 1.193896 2.268852 1.246437 1.716976 1.633343 2.105531 4.129261 2.985895 2.745034 1.98387 9.418056 2.646119 1.60337 1.166758 11.70465 0.7091615 2.647515 2.49369 1.041812 3.469611 2.219218 2.387262 2.960373 1.403033 2.109855 1.93822 4.065026 0.9458207 1.941274 1.360858 1.879496 1.06354 2.388929 1.604801 2.534107 2.428008 3.975224 1.383047 5.717769 1.386495 1.576159 1.915866 11.7581 3.612264 1.341079 70.63718 2.295505 2.359169 83.18432 1.153929 11.64534 2.016371 1.590995 2.267823 1.585463 1.545886 2.86201 2.160347 2.449535 1.660832 1.276846 3.431315 1.559163 4.027227 8.92657 2.277306 1.904476 1.273484 1.619577 2.542065 3.024351 2.199917 10.57168 2.35602 3.850839 2.44607 2.098685 1.318505 1.980744 1.694484 3.140821 2.83566 1.854062 5.393205 15.00915 1.311902 2.026361 2.770033 2.317281 0.9194386 5.873185 2.103123 2.809441 0.8662968 2.465092 3.716406 1.910107 3.548225 4.200183 2.238653 2.293387 1.916923 2.579476 2.394661 2.397851 46.82341 1.975512 1.568678 3.649087 2.898621 2.054398 2.202368 1.627189 2.092258 3.296037 1.700149 1.988459 1.395774 11.79483 61.19194 2.92117 1.628431 3.186393 1.543578 1.59635 3.108643 3.367875 2.100433 2.218818 1.571033 2.117618 2.692052 2.903389 2.058633 3.575165 7.010634 2.545249 3.850926 2.046628 1.062089 2.033657 3.879489 1.881939 3.009758 2.892057 1.284637 1.857088 1.866985 3.431514 3.018607 3.025128 5.671885 1.675995 2.299204 1.69797 1.679953 0.7714064 1.619038 2.407246 3.016312 1.027486 2.592047 3.854701 2.898728 10.60184 3.84297 2.06825 1.870881 2.386878 2.84197 2.300776 1.852136 1.596264 0.9162614 1.843877 1.180126 3.298432 1.190932 3.288861 6.84822 2.039734 0.99292 1.559607 4.017059 2.083149 3.733972 3.540593 1.565359 3.194557 1.372409 83.61454 1.780628 1.875765 2.18146 2.416435 2.604625 2.296306 1.083032 1.022092 3.431018 0.9152716 3.396984 7.064422 2.724946 2.540688 1.83618 2.591763 1.304038 2.060948 2.821671 2.634899 2.103034 2.231306 3.129094 74.26064 4.719121 1.639664 6.144548 3.549263 2.300786 3.571403 2.107642 11.11534 2.422068 2.807434 0.9491225 3.424057 3.31817 11.68106 3.535617 2.286995 2.823494 2.602217 1.634216 2.711109 4.515854 1.410375 79.80204 2.689625 2.243963 1.402731 1.52715 2.60651 1.866052 2.368841 1.739549 2.966563 2.972857 0.9870521 4.523003 2.868175 4.270771 3.747553 2.092963 1.359454 1.836559 2.348092 2.765357 2.124125 1.985984 2.655822 3.664806 2.67933 2.309506 2.89139 2.725213 2.013845 2.527267 1.489547 1.638783 2.527111 1.651989 1.121466 1.96867 6.787512 2.814088 2.865625 3.504419 3.111883 3.230775 2.413176 2.052725 1.773718 1.463586 2.823565 1.794661 2.673784 3.42094 1.289864 1.694306 3.03964 2.181454 5.394054 1.602284 3.224782 2.281622 2.811765 1.711459 3.584728 1.685485 0.8359197 3.857709 2.291954 2.942514 2.169322 2.54152 3.974847 2.360722 3.155137 2.341564 3.517177 0.546621 5.703109 1.933955 1.779696 1.933088 1.02535 0.5637051 1.198836 1.626352 1.433833 19.73947 2.298591 2.071271 1.895435 1.835957 2.67046 2.256233 3.531491 1.862183 1.90329 2.392287 1.678842 2.318895 2.824912 4.590008 2.045717 2.131557 1.593917 2.089611 3.010059 55.838 12.024 3.430722 1.626855 1.700054 2.889999 3.396063 11.16094 1.869095 3.322443 2.590607 1.636492 3.00334 4.206599 1.800318 0.9381438 2.448086 2.807748 3.667315 5.195665 1.916771 2.135901 3.31815 11.87671 3.064458 3.010954 2.572845 2.948572 4.132766 1.482564 1.802917 3.052037 2.137961 1.383607 1.222172 2.134515 0.6671591 2.030353 2.429211 1.45916 2.571387 3.108963 1.665701 1.014088 1.171137 1.808907 0.861059 50.25589 2.826158 1.348021 8.556811 52.67067 3.759675 2.990652 1.954424 2.184716 3.400741 1.285153 3.734321 1.46289 2.747434 1.727417 2.467376 2.693675 0.6774197 2.167035 2.116336 2.640548 3.031291 3.55112 3.169512 2.058089 4.997023 1.522691 1.949137 1.71751 3.085032 2.778717 2.761398 3.02936 2.413832 1.431419 0.8070029 1.855824 2.643177 2.548644 5.94756 70.53108 2.140756 3.095737 1.973355 1.906542 1.697992 1.56181 1.421663 2.883624 4.05889 2.340568 1.178608 2.198211 2.061933 3.240615 1.775362 2.824902 1.921356 2.784949 2.289119 1.827823 2.019301 100 2.005611 3.257532 1.384634 1.747196 1.350332 2.373347 3.109102 1.87333 2.133008 2.038048 2.369829 2.112842 2.247818 4.41802 2.754602 1.50036 2.480361 2.983844 2.336829 4.364216 2.325112 1.290581 24.56553 1.253224 1.271616 1.081614 0.9460623 1.430764 2.020028 0.7873605 1.347668 0.9630395 43.5752 3.001068 2.135849 0.518474 9.335078 1.942717 1.529194 2.691068 2.827725 54.57036 1.743165 2.173396 2.366621 1.133948 0.9935685 0.8778503 2.642859 2.363786 4.180528 2.393382 2.89516 3.283571 2.15656 1.913818 2.637587 4.058774 1.792215 3.218858 2.266457 2.45389 1.272347 1.00352 1.722147 2.958203 0.9909009 3.449039 1.788891 2.341209 1.236249 1.706132 2.220056 1.737947 1.388718 1.172769 5.059564 2.122152 1.640798 2.235881 3.335158 1.700881 1.795207 1.299438 4.016977 1.330409 0.9816902 3.060652 1.645685 1.878284 2.565492 2.8802 1.742159 2.712542 2.646596 1.324622 3.990438 1.747455 1.652007 5.501602 2.383111 2.795285 3.688105 bc10f553-5d5d-4388-bb74-378ed4e24908 Lactic acid Acid (Hydroxy) M000100 101 DL- C3H6O3 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) 50-21-5 ChEBI:28358 C01432 lactate 99470209-71ef-4ffb-95b8-e09125766973 Lactic acid (2TMS) A105001 101 C9H22O3Si2 17596-96-2 True False False 1 2.208064 1.894879 2.893351 4.974308 3.233664 3.538196 1.61229 4.594132 3.525746 1.942926 4.962121 1.423679 2.6278 0.6888444 3.322348 2.488289 1.933114 1.293636 3.306992 3.354366 0.7124019 2.908308 2.329237 1.502687 9.320938 2.600241 1.718574 1.021727 2.934667 5.100105 3.394561 2.072333 1.943384 2.85852 2.020624 2.364452 1.401146 2.791589 4.947863 1.822757 5.632441 3.322127 3.288408 4.175769 1.220042 6.207998 1.353242 1.012641 3.461691 2.18551 2.969807 3.410877 1.665006 1.079089 1.335881 0.9423828 4.091562 2.500394 1.967373 2.398517 1.832064 0.7139665 2.543 3.168691 2.388133 0.6379467 1.162015 4.036391 1.10711 1.302107 1.808318 3.149574 5.336786 9.061409 1.334666 2.116868 27.16239 4.874412 3.058898 91.70344 2.173268 6.210354 3.455915 10.15626 0.835827 3.546487 1.734077 4.035357 1.392272 1.653444 5.024402 2.54093 4.06348 3.814927 4.411723 12.39732 1.029226 0.7157526 0.4775914 2.164981 3.196739 3.627815 2.607663 2.510278 1.939577 2.9051 2.187613 0.6485186 1.962972 1.933178 2.660419 2.307841 2.5621 4.159199 5.287395 45.38048 1.795376 4.18189 1.009276 3.173559 1.505376 2.324666 5.712227 3.487597 2.454658 2.637367 1.342137 7.816682 3.975737 2.586225 1.181445 1.830114 1.207453 1.721505 0.846953 4.619484 38.93267 1.817437 2.808715 3.088638 3.330339 1.212172 3.387397 1.643182 0.9578975 0.9669171 0.8549018 0.7167118 2.583523 4.662213 100 4.314351 2.245376 3.424001 2.517612 2.676599 4.237487 3.079248 3.629148 1.81043 3.509844 4.085904 2.404067 2.670992 2.976279 3.646125 4.872225 0.5675182 4.301069 0.6862082 2.734618 3.4611 3.296829 0.8588555 3.167192 3.925099 1.978091 1.296038 1.887801 3.157628 5.107055 2.044649 6.422942 1.12989 4.017384 1.705703 1.172542 2.395007 2.096757 2.366538 2.009604 2.863335 4.129594 3.044469 1.123769 1.735219 1.216622 4.678592 2.53964 3.061371 2.400318 5.598175 2.286399 2.258967 2.636118 3.247939 2.610309 3.261266 3.898284 3.439338 3.945399 2.697202 2.689156 3.032879 1.413412 2.438754 2.413067 3.217189 2.22409 0.7355087 2.15491 95.17562 3.276917 2.015482 1.16923 2.679824 3.066744 2.687536 1.470619 1.695672 5.184205 2.570962 2.289496 6.903824 3.479644 3.928061 1.771828 1.227073 2.243091 1.61432 1.649983 4.520524 3.67675 4.477948 2.165137 91.12378 4.804732 2.058865 4.615987 0.8913078 2.833275 2.262075 1.761984 6.224454 1.798054 1.443682 1.486924 1.500411 3.370051 11.57453 1.22702 1.64681 4.998201 3.215046 2.452206 3.269416 2.875189 2.605071 93.49773 4.624979 1.841352 3.755194 1.790248 3.440873 3.558748 3.309394 3.003125 2.917405 3.035473 1.477766 4.650215 0.9999911 1.275162 2.877605 1.80494 1.913454 3.291286 2.545494 3.643506 0.7765179 1.915724 0.8694755 2.971738 3.160349 1.670161 3.761628 3.081119 1.946391 6.061389 2.222357 0.7913518 4.578836 3.886769 1.514854 1.425122 4.255575 3.159455 1.405036 3.601425 1.927631 2.723173 1.646769 2.606798 2.749742 1.519673 3.009022 2.079596 3.321649 2.24796 1.730701 1.771031 4.290666 1.378858 2.083938 2.438576 4.76197 3.07098 1.096361 0.9361234 3.16801 2.339247 1.016084 1.101343 2.752981 3.151609 2.623399 3.328883 3.155645 0.7264773 0.7769387 2.017727 1.273326 1.224436 3.119948 3.847994 2.359834 3.590235 2.669326 1.15514 3.254782 2.681267 2.120499 6.673244 2.898221 2.0255 1.203836 4.343668 2.796356 1.902986 3.900468 2.549712 3.527024 1.379438 2.75679 3.722319 0.597538 2.188692 1.911132 1.467405 2.19007 0.5805309 2.285578 40.2696 2.744918 2.112984 2.607424 1.845981 2.19346 2.43769 6.134304 4.042593 2.875534 2.271123 3.05778 2.160805 3.989453 2.241388 0.8365641 3.864651 5.819891 4.406147 8.40009 1.728437 1.519336 1.127504 4.226559 3.650853 3.746064 2.473876 2.425098 1.516025 1.90451 2.873254 4.459069 1.615816 1.900602 1.617209 2.528128 1.226735 1.281777 0.7248514 3.140224 0.9272089 1.815589 3.238775 1.993347 1.852911 2.461057 2.342103 56.26633 2.174013 1.913524 10.44901 55.35472 1.061864 2.938355 3.333966 1.57475 1.091094 1.271248 3.733693 1.809454 0.7307711 2.988126 1.881727 7.878086 1.967017 2.639926 8.474471 3.917336 1.743168 2.969822 1.800542 5.66747 8.096637 2.343553 2.314076 2.954031 3.359239 0.990163 2.062858 3.135292 3.202586 2.21267 1.063692 1.004929 1.667514 3.617177 3.801114 22.93357 10.66761 0.8154396 2.446397 2.754992 2.471988 2.66123 4.524662 1.70469 4.222005 3.632795 0.720156 2.99121 2.435001 1.247579 4.026085 6.877399 1.067302 0.7551699 1.696231 0.7345365 2.534756 99.12088 4.144722 1.410423 2.409763 4.579862 1.616179 4.262644 3.343131 4.112443 2.939569 1.60846 0.7106269 3.127151 1.840274 1.694564 2.392746 1.722591 1.308573 4.953597 2.966531 3.913271 3.068364 1.999562 7.596466 2.106583 2.654613 1.198788 2.276088 1.450066 0.9756415 1.287651 0.8925372 1.404363 45.77996 3.48806 4.096628 1.127526 9.206959 1.310907 1.671816 3.675365 1.485438 33.78092 1.073118 3.855834 1.690445 1.559045 1.750007 0.9315254 3.448914 3.881301 1.302903 3.424858 2.529479 2.663082 3.628029 3.213094 1.923949 1.601928 3.813178 1.354711 3.626029 2.826454 2.120227 1.825015 2.416292 2.731261 2.568576 3.776752 3.072259 1.752955 2.525848 0.6087514 2.455729 2.810265 2.230072 1.77362 1.858321 4.723324 1.721869 4.062701 2.689492 0.6409282 1.86454 3.607334 0.9900824 4.226282 1.104815 1.798968 2.658176 0.7144019 4.484522 3.492107 2.560073 3.106257 3.559886 2.596717 6.186632 2.685813 0.8371855 11.67964 1.969867 2.895056 3.911156 82ef871c-9b4d-41ce-acec-e2868f28d8e1 NA A295008 101 True False False 1 22.14356 30.54406 2.117838 23.7032 6.392093 15.02064 23.13903 17.64266 23.37391 62.38257 4.581216 1.816087 0.9679582 0.9385495 43.46709 4.73632 7.266208 3.369589 16.4419 5.028589 16.15 1.575602 4.676168 21.9783 1.517202 7.875797 5.361495 12.78211 16.06126 41.25583 1.756736 4.722372 7.10161 2.003074 13.93552 4.741863 15.09187 2.365203 22.27986 11.72487 57.21988 50.57793 1.219052 23.10343 11.65457 5.679424 19.02294 36.73149 71.39964 2.979005 6.087908 6.531613 4.967777 3.961522 8.316678 5.359655 17.33932 5.87734 15.14097 8.324166 5.438649 32.19675 4.249953 53.42859 62.85036 1.62409 38.16877 11.77989 8.291775 20.88575 5.131882 27.04419 4.895225 3.375151 10.80422 4.351773 1.735782 5.5005 1.192214 0.66641 1.828759 29.63922 25.08389 2.778999 70.21408 15.45224 15.4264 1.333717 8.154803 2.408167 7.73526 2.167106 32.45634 1.111173 9.461745 6.658242 4.525867 67.29822 8.436125 1.729091 5.673311 1.729423 3.267785 12.87904 2.949047 72.61962 3.525165 13.39036 17.67926 3.73652 12.05183 13.71444 5.532897 4.743836 7.283397 12.55048 10.65885 17.40064 56.65768 3.353026 5.94272 4.918341 1.460718 31.70468 62.98794 47.57257 5.202064 3.266645 5.871505 5.859166 18.45914 44.18467 44.4949 9.76191 4.656037 4.637235 1.511726 50.0324 33.78962 1.911781 1.196991 14.87502 5.474833 5.542515 6.503012 2.669878 3.648765 13.72825 26.32143 8.865371 14.4895 5.519537 32.67781 5.760952 6.412149 18.59851 4.932934 3.500423 14.32363 2.809895 38.43386 13.33678 1.321382 2.640834 7.751581 29.00807 5.736915 100 2.528587 2.576943 17.63771 2.2433 2.101643 36.56887 31.03892 1.460947 13.60625 1.821304 1.376514 10.50853 15.35115 8.638445 4.586491 52.20071 42.69304 35.7954 33.94384 50.6962 11.74192 3.856052 4.874578 2.692798 5.891938 13.97836 5.416447 49.67378 66.89021 13.24757 15.02487 2.93044 2.586461 0.7988151 10.16759 4.065804 2.460046 7.772479 7.022734 22.01949 11.43308 47.03435 29.48617 1.464185 4.964365 90.30649 56.90154 1.87965 2.958101 7.010591 1.199695 23.61717 38.1559 5.485079 2.154504 4.357322 3.997369 40.97731 23.40141 60.70504 3.819773 53.2963 47.66211 24.23777 48.75929 6.96069 287eb351-ff9f-4a67-b4b9-d626406c9b13 Glycolic acid M000886 101 C2H4O3 InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) 79-14-1 ChEBI:17497 C00160 glycolate 1e854a72-598b-45d4-ab19-e3914f2aee09 Glycolic acid (2TMS) A106002 101 C8H20O3Si2 33581-77-0 True False False 1 16.25891 0.9650429 5.141518 5.780325 5.030162 9.32793 6.109595 4.69553 14.60347 4.9698 3.293076 2.881185 2.66849 2.442706 4.629938 1.122515 2.671209 4.919337 7.279904 6.66663 1.71819 6.536407 3.81227 6.897599 12.81641 1.348454 3.963352 1.497695 3.553514 8.952503 7.540936 1.023373 6.450711 5.267261 3.71756 5.026345 2.12224 2.105681 8.069486 6.241643 7.481752 5.609413 8.645193 6.022639 1.34422 12.26231 4.052209 6.142267 5.28456 9.44016 7.686401 5.313378 6.255461 9.670707 1.068883 6.177885 6.795999 3.542573 7.909017 3.580563 7.511187 1.816412 5.878342 10.11038 5.469294 2.986148 8.048911 8.346711 1.516848 3.076747 1.39546 4.204394 1.489942 7.459285 4.709431 3.994437 37.87199 36.13523 6.449281 78.72255 4.743877 11.61808 5.246697 12.92299 5.487237 8.315939 5.170178 8.0964 3.567645 3.490945 1.329935 3.518338 4.324055 1.777062 5.575754 14.79379 5.702008 3.40054 1.490312 3.039045 6.137626 6.437639 5.685505 7.190988 3.861826 4.86729 6.318358 3.832844 1.427768 6.624798 6.422819 7.703908 9.096602 1.098016 6.588027 26.16521 6.049571 5.392627 5.686591 7.492771 4.630143 11.13278 5.926374 6.470951 4.154766 12.66919 9.535992 8.262495 7.232752 6.851323 0.8500526 3.218171 4.167943 6.071174 2.228682 6.061224 70.25621 7.095168 6.386316 5.770191 6.03091 4.486736 6.780101 4.482248 5.109252 4.258059 7.414046 2.397581 6.051963 11.48131 35.42949 5.723065 7.543266 6.716054 1.732616 3.555148 4.988799 6.945621 5.979172 8.169777 4.706092 8.790013 5.4026 5.005866 5.551886 10.03948 9.629467 1.403808 8.570195 3.143035 1.523602 6.026282 12.04585 1.598203 6.135629 5.0032 6.763073 5.045236 9.324717 7.758324 7.467938 4.402298 5.015048 2.40897 6.054645 6.898806 5.158075 1.013875 6.967003 5.691332 5.735071 4.836946 6.000077 5.859947 6.656243 8.779998 7.943616 8.373523 6.564772 8.54476 5.164414 7.635526 3.404368 4.655373 1.670493 2.603142 5.909342 5.403486 4.255359 8.36187 7.321843 4.663085 4.479351 6.77219 6.263263 7.204927 6.534503 13.13185 3.315526 3.878687 2.063113 65.29128 6.001428 3.447714 6.057539 4.661384 7.915557 3.710961 0.5682816 0.6027299 6.27454 5.965989 6.766202 7.526964 5.270254 8.41949 1.663 5.225689 6.676659 2.516687 6.122572 9.289006 5.620217 3.865661 9.524512 67.29774 3.980875 7.494596 8.305628 8.28302 6.026539 9.525102 4.946506 12.49303 4.319255 6.509639 0.9774615 5.663564 7.427694 8.66202 5.89397 6.865184 6.918797 4.651797 1.904539 4.393115 6.434411 2.240551 72.03422 8.372388 6.354439 7.406855 6.203258 4.343838 7.150267 5.743759 6.611599 6.606491 10.03682 0.7262091 10.0175 5.087578 5.063335 7.694444 2.153368 7.264339 3.554474 5.259926 4.50572 1.575659 4.476474 3.169672 6.977831 9.053613 1.957183 6.278906 7.77514 1.846716 7.982532 6.637105 2.337499 6.31277 6.949009 0.7976338 3.893677 8.748506 3.879666 5.559276 8.322627 7.373214 7.894498 6.078165 4.490133 6.662724 4.18347 6.660644 6.649953 6.807121 10.57841 6.278863 5.576873 6.116469 7.044858 10.817 7.588048 9.856262 6.223518 5.4783 1.174991 9.35405 6.566359 0.6588224 9.864105 3.954482 9.312193 2.451157 6.581173 10.44473 1.838848 5.427895 3.343463 6.33388 3.330524 25.90836 5.412045 5.01505 5.987689 5.453948 2.707805 0.9372724 5.209679 9.03354 17.57067 6.18845 5.706892 7.966444 6.138958 6.392 4.467571 11.63523 4.861121 5.716305 5.405539 2.191449 6.163326 2.251006 7.339411 5.799825 2.467924 4.504911 2.125346 6.466774 43.95171 4.304021 8.74935 5.138105 4.27286 3.707009 8.726285 12.00815 4.190878 6.638391 8.669563 5.287759 7.174959 9.027839 3.820402 0.4763513 10.01826 7.097823 6.879435 11.60066 2.67653 8.311202 4.49602 6.6872 7.262924 7.703494 7.398255 6.291471 5.304396 4.41613 6.305262 7.478638 2.612014 5.811749 1.067307 3.070014 6.402762 4.301979 2.129333 5.64272 6.41536 7.054688 6.229134 4.225682 2.628692 6.914424 1.239568 23.24114 6.420708 7.431065 8.129378 53.22457 5.376828 5.474655 4.425158 5.24239 10.26593 1.361712 5.173223 1.340274 1.505652 6.156482 4.88547 3.960948 2.68937 4.682902 10.68318 7.23756 6.948944 9.033753 6.368992 0.9943901 6.691723 7.613378 0.8010809 6.931392 6.899312 6.289711 4.660514 5.667061 5.922261 4.061739 0.3612555 4.224742 5.673893 6.965494 14.04077 34.49304 13.92735 2.674522 4.998972 4.303546 2.658994 7.755377 1.427737 11.67982 6.244233 7.537431 1.479805 3.716278 9.07432 2.728013 4.294306 8.02993 0.8317211 3.428862 3.600226 3.776137 5.672986 100 2.991939 7.281931 1.731277 5.196556 1.374458 9.345776 6.29614 11.02218 5.837072 5.379734 2.131047 5.637557 5.402347 8.97044 5.626318 5.91093 5.352753 11.10449 4.783253 11.85291 8.207195 4.150039 16.83479 7.94456 4.656013 1.469445 5.187551 2.349471 2.499343 2.485239 1.0411 5.211427 24.94082 5.730334 7.393407 3.448787 8.869551 2.102797 6.970248 7.923341 4.79069 29.3896 1.959453 7.934289 4.536441 0.9019841 4.72771 0.3302156 1.903062 6.657526 4.653727 5.519203 5.477266 8.9043 5.869646 7.824278 6.938354 4.018202 6.380674 6.72381 5.763319 6.024913 4.073106 5.519786 3.951027 6.318641 0.8735718 6.658731 3.933495 5.241506 4.726597 2.539326 6.49248 1.925619 5.194879 1.152275 7.29938 6.803277 5.89368 7.501328 3.16871 2.380628 4.174101 1.561095 4.978765 3.67085 1.306317 6.276584 5.620624 2.892143 5.216061 6.679155 6.772145 5.401224 9.023973 5.833809 12.51909 6.531551 1.445977 22.43161 5.984174 8.102299 9.115988 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 20.91065 1.161469 1.659369 0.7977942 4.442564 22.39768 1.480164 2.545397 14.64524 10.21068 1.689705 6.136933 3.960676 4.992719 1.322098 0.7546203 2.627423 1.583174 5.148355 2.04056 1.464816 3.48977 3.391097 6.85288 1.759513 1.463096 12.17002 0.6933287 7.751678 5.146563 17.5456 1.111898 7.119507 8.020082 5.545774 1.205129 0.8504739 1.043131 1.798212 3.381761 1.351073 10.08789 6.72051 3.020431 0.8227723 11.79251 1.37018 1.423754 4.013248 2.126526 14.57462 1.583041 1.690308 7.420802 2.671176 5.875411 2.857865 5.759476 3.151059 1.819283 6.34198 3.280638 3.981835 6.027005 3.697463 5.513023 1.960743 10.44311 0.97495 4.128174 1.291448 5.455414 0.4311875 12.49179 9.390897 3.424929 23.32693 0.8686433 9.59385 47.57398 4.798522 12.59927 8.346536 1.08084 8.948909 2.637952 3.087892 9.808897 8.365867 3.594654 0.4508782 1.214448 2.390465 0.277619 7.143318 2.103113 2.211885 5.741002 3.025998 2.371602 9.321318 3.443561 8.308342 16.58018 8.518085 6.422569 7.545739 5.041438 1.107075 7.024338 5.254943 19.83812 10.78603 0.7591233 4.974167 6.023196 11.44545 4.602978 7.498426 5.956869 1.767191 21.15537 6.363705 5.020534 4.148739 11.93768 28.29066 0.8185226 11.24773 19.32314 0.7546664 5.722719 1.995346 10.59931 4.128648 3.517256 30.58347 11.98724 2.564776 5.290172 6.241888 9.941936 13.05237 9.85528 7.905091 2.942566 9.796164 4.075338 6.11123 12.20324 27.79028 10.46708 16.31245 4.000681 1.369458 7.575049 6.799718 5.823007 1.233661 13.12702 6.157321 8.429128 4.069367 2.988827 2.551127 14.27683 10.04527 1.514008 11.81248 4.457854 0.3553816 15.10915 11.62879 0.4276277 5.805349 9.630679 2.895883 6.782018 2.237731 5.41477 7.38832 5.569424 3.712079 6.352448 8.290643 1.457621 2.506061 0.1470786 18.22018 16.70749 2.596605 6.325765 7.043963 3.734963 2.30233 4.110371 7.251711 7.760742 10.01978 3.514462 12.30246 2.07674 2.625091 7.321687 0.1627398 2.359671 3.992093 2.022752 0.2763228 9.330206 17.34677 1.810518 6.211145 1.977709 1.509165 18.10188 2.399976 11.59491 4.647723 5.776412 1.330066 32.18401 0.9104915 2.936817 9.597135 7.077977 16.58199 2.17613 0.6548679 0.7850276 8.620471 1.89069 15.98155 11.88932 6.20937 6.141535 0.6588118 8.851377 1.352935 1.502125 8.427546 14.18502 2.411292 5.585106 18.96003 31.01589 0.861618 5.635205 6.297875 2.378381 9.573395 15.17617 2.666969 13.74082 7.955587 2.958876 0.3517444 10.67354 2.50887 19.9529 8.281045 5.892583 2.01461 3.183152 1.35594 4.907745 1.576886 1.831403 31.88379 6.1701 0.9434654 4.929157 14.07683 3.085075 4.964525 7.813807 5.319433 12.38994 14.05305 0.4395572 14.76266 13.34539 1.586121 23.49655 3.053334 11.56446 3.030374 3.034889 7.61935 1.128077 16.13154 2.249869 21.33185 9.038199 2.085726 1.443225 2.258574 0.9648917 3.155948 12.26399 4.155704 4.073687 1.441941 0.378254 3.416735 1.907774 1.849553 3.871362 3.646442 9.566223 5.562825 2.986005 7.973055 2.079978 5.438182 3.002784 16.80054 7.5804 16.67252 3.410476 2.496584 6.443166 11.59877 4.337756 4.678432 11.87933 9.113829 3.853831 0.4251695 17.59163 6.242301 0.2852981 13.68217 10.11159 12.5654 1.821115 10.12691 11.39382 0.4983158 7.840682 6.238883 4.459904 4.357851 8.897206 10.32231 7.588007 4.0796 3.385742 2.083325 0.2456451 3.552189 13.50442 12.02841 2.742476 1.730684 6.893093 2.780914 3.109613 7.79746 1.49763 6.327622 1.891668 2.866738 1.476807 10.31816 2.990423 11.14783 11.18505 3.938007 6.795477 3.813654 3.560562 27.45636 0.4433249 13.79513 10.08029 4.196714 7.872499 1.785425 16.38034 2.299142 14.0315 8.099073 3.703318 10.89195 6.396208 8.447829 0.2634953 10.71526 1.877665 4.691632 11.50377 6.054399 8.90688 13.27007 11.21442 8.940007 11.73942 1.926575 6.420511 2.192422 12.09498 2.979363 11.64788 2.841777 8.48833 1.111216 2.060891 2.276866 11.64976 2.071891 8.60815 5.253919 9.078617 9.932569 3.367682 2.416641 8.115839 0.1409047 18.26698 8.038194 14.24427 11.15609 21.07591 9.277988 5.829833 14.07619 1.888415 1.018277 1.071614 2.183506 0.3204114 0.8315396 9.456757 1.945902 0.4977894 6.122773 7.280552 3.511235 13.44674 3.672461 15.43818 6.785141 0.6053181 10.75813 6.126243 0.433899 4.414134 1.864676 4.754813 9.623608 3.506282 4.52528 0.9261552 0.09556764 0.7868026 2.397937 4.600883 16.83503 25.45662 1.564079 3.899284 2.209124 0.8063086 1.926819 12.44605 0.5273932 1.516437 6.111474 2.399599 2.994861 2.497794 7.702784 2.375482 2.008826 12.39859 0.399661 6.098754 8.00295 7.604457 8.512798 100 2.598282 3.885842 1.144542 11.68519 0.9462768 1.466308 11.00687 3.801182 3.433274 8.001192 2.751169 13.32983 9.254117 3.427383 7.807417 3.403958 9.844445 3.759551 2.598949 18.74899 10.51586 1.175029 7.683327 1.177915 6.097409 0.6282714 0.8908283 2.08009 1.850612 1.911672 1.120404 6.918097 18.8761 6.683949 1.867689 3.536025 6.679088 3.153282 3.318739 5.64958 8.373286 28.68061 4.826506 2.339991 6.251985 0.8193021 8.195617 0.159082 0.9679026 9.487423 4.504766 2.496655 1.459715 10.76908 1.652949 5.670549 6.406676 4.847395 6.824416 3.797591 0.7938556 14.49272 7.107431 4.569739 0.6911114 3.839384 0.3711201 7.229128 4.592739 11.25913 3.759107 5.244664 5.114007 1.332038 2.685498 0.1696997 3.417599 3.169579 2.072289 8.604918 3.414276 5.914817 11.42038 0.3302696 8.575516 4.29313 0.4539444 6.193403 4.753132 2.878507 11.63583 13.66799 1.339944 3.496432 14.02016 3.126914 11.74979 5.301781 0.09841661 10.95546 6.581643 2.06875 7.157606 7ca041ef-5103-439a-9d84-1761529ba8da beta-Alanine Acid (Amino) M000027 101 L- C3H7NO2 InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) 107-95-9 ChEBI:16958 C00099 beta-Alanine 7f28d146-9d14-4a5f-939b-e4fd03fdb698 Alanine, beta- (3TMS) A144001 101 C12H31NO2Si3 55255-77-1 True False False 1 8.000031 0.2820205 0.7381594 0.2926675 1.938266 0.7626784 0.605339 0.3438404 3.142109 1.645488 0.6778818 0.2652336 0.5132624 0.348583 0.3219043 0.1477299 0.3909571 0.7690953 1.052094 0.9542311 0.3362574 1.189558 0.7656249 1.000736 0.3896566 0.3105321 1.241689 0.3449793 0.6904097 1.018579 2.333637 0.3063815 0.8735142 0.7224501 0.5430272 0.5958034 0.1044838 0.4732015 0.9417961 0.6529621 1.215549 1.27523 0.9591875 0.6472239 3.409276 0.2767616 0.6525966 2.262876 0.8235238 1.956063 0.8453604 0.5441994 1.143841 0.707795 1.111299 1.682129 1.118028 0.3794414 1.695913 1.358496 0.6171625 0.5788029 1.496086 1.00126 0.258038 0.4327008 1.85461 0.8203179 0.5501942 0.5724576 1.126997 2.460649 1.0442 0.7018923 36.5029 0.6732515 0.5971283 89.59297 0.7739998 3.815804 1.236334 0.8279786 0.6828355 0.8138083 0.6198347 1.625848 0.5446581 1.53375 0.3955227 0.5905921 1.12361 0.9522559 0.541392 0.4567537 0.1827948 1.60073 0.69676 1.383103 0.489931 1.251764 0.6224399 0.9615934 1.420043 0.5658973 0.6149413 1.787832 1.112325 1.907942 0.6378833 1.519744 1.377245 1.410421 1.61109 1.159976 0.7513707 0.7397547 1.537776 1.493911 1.197915 0.6137078 2.088712 5.219708 0.3837081 2.245601 2.004158 0.8834089 0.7506654 1.012849 0.4443322 1.384417 22.17039 0.7420672 0.7848889 1.82649 0.772558 1.400402 1.624703 0.3122325 0.9088807 1.307772 1.016443 0.3089327 1.45373 1.958002 43.52076 1.205528 2.30899 0.8978997 0.9338064 0.3308677 1.677966 1.905989 1.209042 1.514762 1.434764 0.8041972 0.8291686 0.5327514 0.6791919 1.673705 0.3843722 0.2050777 1.030868 0.4010696 1.261772 1.842269 0.04916026 0.7279416 1.262335 0.7641872 1.465159 0.9511046 1.717362 0.847706 1.167736 0.7620571 0.2459768 1.067762 0.7087762 0.6876315 1.597865 1.251006 0.5435746 0.877987 0.8229422 0.828161 1.048037 0.9271754 1.686912 1.178579 1.488046 0.4890225 0.690376 0.8362031 1.850461 0.6652419 1.181776 0.9246299 1.136808 0.05741809 1.654124 0.6812626 0.6944861 0.5501636 1.101137 0.6823305 2.777759 0.961876 3.087716 0.4166827 1.112374 1.019402 96.70605 1.11325 0.7347947 0.6519586 0.643397 1.351799 0.8730627 0.1227408 0.1992474 2.119431 0.4277587 2.114053 0.7726998 0.8459691 1.180029 0.1521954 0.9090493 1.06453 0.3186081 1.261939 1.468385 0.3377707 1.055932 2.183276 87.02464 0.1237713 1.296663 2.353481 0.543485 0.9105821 1.610412 2.14024 3.531111 0.9325672 0.8566509 1.564604 0.9725758 2.312729 1.541056 0.6881351 1.088032 2.015967 0.8963764 1.169215 0.7023329 1.124054 89.80924 0.8699473 0.575622 1.444048 1.344209 1.895568 1.178831 0.9033491 1.26079 1.321913 1.339439 0.1041357 2.082171 1.409218 1.048237 1.802366 0.8459291 1.428242 0.8634765 2.187678 0.9231682 0.1569735 1.0046 0.2103194 1.614478 1.188825 0.6149135 0.961785 0.6502745 0.140801 0.2760876 1.537114 0.2718364 1.144177 0.5801924 0.6098182 1.338106 0.7244672 1.001766 0.7949279 1.545658 0.7024562 0.9226366 0.3662926 1.025235 1.02588 0.8597325 1.564176 1.13112 1.2041 1.29727 0.5623733 1.106554 0.6025583 0.9012595 1.014084 1.897757 0.9004346 0.883709 0.1647282 2.19116 1.28036 0.06319606 3.086323 0.7309036 1.607825 1.332152 0.6393879 2.137011 0.06690739 0.9605602 0.4673467 0.8961293 0.4308235 3.045765 0.7412172 0.733245 0.8699455 0.4698187 0.1738842 1.208112 1.183502 3.744318 0.6237579 1.082361 1.010676 0.704142 0.8952134 0.7712759 0.6097928 1.240958 0.8533906 0.6626388 1.064387 1.264288 0.4598628 1.051039 1.424397 0.5209967 0.6771438 0.2324545 0.6919352 30.0282 0.08322438 2.34201 1.440226 0.9498261 0.6189661 0.663 3.616606 0.584169 1.263839 1.447262 0.8698838 1.205166 1.25269 0.435499 0.03732369 0.6992191 0.8635074 1.841283 0.6491752 0.5390575 0.6660077 1.184082 1.56031 1.362526 1.432617 1.103497 1.359333 0.860568 1.125146 0.938308 1.946673 0.3879077 2.248656 0.3697507 1.703648 0.7073757 0.526848 0.5077535 1.379408 0.6383866 1.38274 1.304446 0.5116165 0.1416856 1.429596 42.18161 3.426507 1.691781 0.8523234 23.92576 2.051918 0.511411 1.004212 1.30229 0.6135591 0.7420514 2.189532 0.04489571 0.108887 1.060462 0.6307396 0.6305146 1.421376 0.6834825 1.244758 0.9715055 0.9061455 1.089053 0.9825741 1.168597 0.08001875 1.315632 1.06371 1.310116 0.4489861 0.705199 1.405733 0.4011062 0.01946523 0.6187298 0.8896404 1.207987 3.21321 29.12768 1.253881 0.8657681 0.4361782 0.6311027 1.336166 2.078822 0.6394882 1.747275 1.276715 0.6734319 1.606465 1.589932 0.4737238 0.3049316 1.518064 0.06294791 0.2759311 0.3792366 0.3010356 0.6795066 100 1.46998 1.136588 0.8458324 0.9947043 0.4971652 1.391733 1.306124 0.5459172 1.246605 0.7696136 0.502385 0.9988738 0.709701 0.8131774 0.671841 1.18649 1.711747 1.152841 1.979766 2.63149 0.8592622 0.1499727 0.9735756 0.5386794 1.219226 0.07584762 0.7417141 0.1110672 0.4774115 0.2535298 0.4251518 1.531803 19.21581 1.767593 1.137512 0.5645414 2.609582 0.7865754 1.447135 1.058503 0.6107937 14.52091 0.4702607 1.308984 0.488082 0.2042112 0.390438 2.237976 0.2272869 0.7547847 0.8244942 0.815904 1.108223 0.346839 0.5582285 1.005987 1.509143 0.9559183 0.2238069 0.9108378 0.7390275 0.7131152 0.5270397 0.9772645 1.881514 0.618718 0.6668704 0.9877865 0.3241989 1.735777 0.9702495 1.950586 0.03859327 0.6889837 0.9941816 0.1815698 1.566823 0.6301479 0.3533641 0.4161206 1.180457 0.7004461 0.06745511 1.752627 1.159353 0.3989914 1.472955 1.1369 0.540134 0.327499 1.616343 1.234072 1.753715 1.618673 0.02225175 0.5077614 0.684822 0.8640702 3.28195 4ecce1ef-4ac5-444e-8499-e543f3f8a305 NA A147001 101 True False False 1 3.720349 1.561858 4.236685 1.735799 3.238306 7.809422 4.361047 1.239288 1.855428 4.392939 3.865597 2.56415 5.288832 1.898225 1.991403 2.798837 1.708934 3.528847 1.665207 3.984484 1.919762 3.441877 2.961151 2.405858 1.899077 2.427377 4.030631 2.326809 2.294819 4.229946 5.511868 1.581409 2.656277 2.723723 1.458309 3.238671 2.960379 7.380317 1.420263 3.590534 7.651538 10.45276 2.852576 5.709302 1.636294 13.33107 2.235006 2.980945 1.922249 3.693777 3.910352 2.936565 3.849257 3.921137 2.784441 3.414182 4.209746 4.120195 3.477471 1.780604 3.982632 2.683314 2.683438 2.880433 3.230057 1.590565 4.010598 4.142425 1.729565 1.916134 1.607265 5.56759 7.266901 14.966 3.824615 2.057268 75.62952 3.71115 1.846486 88.76485 2.543691 14.29619 3.927126 1.841517 2.567554 2.712085 3.643957 5.297139 2.427471 2.380788 4.084453 3.468893 2.209438 4.315923 4.441127 11.28882 2.96575 2.651656 2.016361 1.860727 3.585289 3.461495 1.866783 11.7696 2.747041 3.237936 3.454943 2.170595 1.537096 5.637527 2.837051 4.277877 1.318218 4.254222 5.486599 43.99265 3.21473 4.608531 2.749164 1.919369 3.384085 4.262735 4.328584 3.469592 4.151462 4.031648 2.933336 1.441891 4.022634 5.454283 4.419888 2.92413 3.570382 2.11468 2.306641 5.524906 59.82771 1.868847 3.884773 3.601737 1.924585 3.614743 3.812937 2.544687 2.083829 1.657966 2.239556 1.896089 3.088125 5.320115 90.30911 3.561573 5.0973 5.799091 1.678201 2.611168 4.720823 4.180859 4.114666 3.182521 3.355316 2.213498 1.100466 5.014076 3.972519 4.376746 3.015801 1.282416 3.541475 3.161246 2.82643 4.250758 5.289784 0.5701472 4.579469 2.208083 4.061285 2.951643 3.824013 3.805536 3.033022 3.484428 8.663059 2.465557 2.406284 3.113508 3.621283 4.653116 3.845607 2.75042 5.003104 3.1686 2.940834 5.422902 4.47832 6.283288 2.979198 4.503353 4.772007 1.590367 3.844124 5.947961 1.657443 3.315601 3.274718 1.858624 2.796299 5.06849 1.424052 3.397443 7.681951 2.573644 4.991556 3.752659 3.503278 4.689003 6.333615 1.600888 1.991507 1.549583 1.675477 96.64381 2.294768 2.561159 2.181525 1.635257 2.497949 4.887958 1.589733 1.488306 5.367193 3.813817 5.564251 9.012849 3.184236 3.554963 0.8587096 3.669114 4.119347 0.9380441 3.68652 3.837855 1.226898 6.723345 3.997516 88.61766 9.539783 2.036904 4.990781 2.845991 1.643897 3.510638 2.127226 13.3962 2.993782 3.123515 2.405434 4.389555 5.73336 16.32432 3.535083 2.265412 3.91053 2.051396 1.781091 3.183198 5.098821 1.494857 90.17879 2.029963 3.285485 4.635871 3.770273 2.086298 3.876883 2.146639 4.565355 3.657942 5.221489 1.629743 5.496306 3.311056 3.967443 4.975071 2.979603 3.249483 3.909419 1.74652 3.20887 1.690858 2.37096 0.6320928 4.014729 1.987406 2.202152 4.86403 4.828669 0.9680129 2.48891 4.24303 1.682776 3.913017 3.479806 3.745926 3.717857 10.99345 2.204562 4.002905 5.536981 2.928126 2.481692 3.773612 1.399606 5.172231 4.200119 2.777177 3.985806 3.09563 4.25594 3.242896 0.8962091 4.127473 1.878953 0.9780668 3.617187 4.782617 2.446712 3.857121 2.34323 4.481799 3.33172 1.583713 2.23542 3.274877 4.28283 1.792905 1.97666 4.578284 0.3888496 2.672704 1.964751 3.220225 3.334407 1.565475 3.934765 2.137435 2.089171 3.062051 2.168061 4.177788 4.41509 3.847489 13.58904 1.404241 3.084173 2.554373 1.456192 4.824169 1.171192 5.489955 2.694476 5.4028 4.250925 1.665452 3.585712 1.46645 5.398615 1.662344 2.437059 1.808869 1.523199 2.121051 85.51783 1.390111 4.170425 4.52896 4.430664 3.825384 4.382462 13.03764 3.777784 4.324195 4.57321 4.65456 3.060002 2.265519 2.200352 1.789095 1.713352 8.792464 4.552803 2.131251 2.764266 2.835131 3.783248 3.995118 2.789041 3.359212 3.870784 3.10121 4.522932 4.789758 4.215128 3.870707 1.184812 5.652304 1.627789 1.978845 3.275132 2.490705 1.978695 5.959194 2.89515 3.552477 3.564784 3.81406 4.60744 2.932656 4.216896 62.72023 2.913855 3.47161 10.93304 64.43806 2.752779 2.060984 3.279298 3.592221 3.929859 1.623166 2.126947 1.11985 1.942996 3.810592 4.259662 4.567436 4.217916 3.453673 1.498668 4.047267 5.105464 3.83887 3.453317 4.493824 9.080271 2.440443 2.825983 3.661173 4.517742 4.152377 2.596709 3.438759 3.238031 3.495323 1.73582 2.135155 2.433464 3.086204 2.628779 66.71918 2.170886 2.143798 4.007328 1.97993 1.697464 6.271642 3.854268 5.008588 4.898888 8.177638 2.29834 2.012279 3.954114 2.833095 3.432705 4.975542 1.966293 1.737163 2.376619 2.530005 2.713207 100 2.016473 4.153989 1.53544 4.865485 1.596844 5.599676 3.932342 1.66022 3.477348 2.227838 2.085073 2.326519 1.519271 4.930783 1.451987 3.805651 3.697637 1.271145 2.32968 6.063106 2.082255 1.05263 30.53792 3.954299 6.492555 0.9553685 4.18239 1.733348 2.828816 2.35422 2.301817 3.448 51.33335 3.253474 4.533113 3.128832 14.92707 2.972239 5.327322 3.007346 2.551769 50.89962 3.030531 4.792374 1.301027 1.500939 1.459927 1.647233 5.989094 5.340921 3.021518 1.752952 5.990896 3.377815 2.879838 1.299201 1.276818 3.276504 3.533954 4.012659 1.247669 2.637545 3.186277 3.535347 3.311769 4.052162 2.514054 6.002075 3.791215 2.291677 4.717649 1.981422 4.780237 1.723746 4.276861 0.8216427 3.748148 3.557637 2.607046 2.50595 2.328575 1.931681 2.161807 2.750566 3.063138 5.741894 0.9185641 3.698016 3.770715 2.310924 4.853178 3.20405 2.046431 1.29338 4.212999 3.802294 4.66062 5.025538 0.5840558 1.037491 2.00956 4.001771 4.737989 587ce5aa-008a-469c-ab39-82cc4d0ca779 Ethanolamine Alcohol (Amino) M000096 101 no C2H7NO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 141-43-5 ChEBI:16000 C00189 ethanolamine 3771176a-f95b-494a-8172-e57260ac372c Ethanolamine (3TMS) A128002 101 C11H31NOSi3 5630-81-9 True False False 1 7.854083 1.982087 4.442596 5.081774 3.585628 7.338626 5.09901 4.321879 7.256819 3.956351 5.64734 3.091283 4.022284 2.294666 4.13796 2.428637 2.282304 3.614192 5.524338 3.651112 2.953302 3.902304 3.050932 3.692992 7.056954 2.190917 4.466299 2.319487 2.720833 5.602009 5.164009 2.050246 4.245447 4.369624 2.206783 4.430628 2.54148 4.474699 7.243448 3.533369 7.043612 8.712069 2.720027 4.773486 2.289445 12.56945 2.22073 3.656844 3.259111 2.984725 3.497072 3.830459 4.092516 4.392046 2.71592 3.72484 3.654578 3.378307 3.690478 3.023807 4.09374 2.51482 4.012103 4.340491 3.852028 1.903524 4.419729 3.887675 2.382695 2.696192 2.261062 5.72778 4.892493 13.0177 5.092545 4.018799 56.86412 3.947821 3.241235 91.75675 3.502155 13.01264 4.385589 8.166479 3.487065 4.781319 3.315555 5.989388 2.614012 2.611235 4.086292 3.921951 3.404939 4.390359 4.056356 15.28016 3.351435 3.383384 2.171326 2.774518 4.503681 4.711597 3.120943 8.772628 2.202094 3.332724 4.03489 3.632972 2.220193 5.610535 4.494664 4.358223 3.634018 3.777627 5.661559 43.23834 3.361164 4.213434 3.762589 3.77001 3.416809 3.720272 4.577565 4.239412 4.362793 4.658878 3.939973 6.103251 4.336136 4.997001 2.889504 2.863793 3.463722 3.202107 2.704141 5.012671 54.96721 3.269604 3.475489 2.938426 3.665326 3.314425 4.294335 2.614346 2.934906 3.214634 2.645157 2.221704 3.804631 5.284128 65.87527 4.891781 5.158649 5.496158 2.500581 2.797036 4.265473 3.517718 3.800426 3.615354 4.210219 3.719787 3.932446 4.23699 3.488812 4.170254 6.069197 1.868073 4.965091 3.868973 3.33015 4.078453 4.637496 2.433106 7.49819 4.023067 4.123865 2.935335 3.708732 3.906797 4.565956 3.001816 7.278974 2.554538 3.42461 3.240318 3.47474 3.200771 4.380443 3.072072 4.34761 3.950166 5.334156 6.047983 4.97842 7.510869 4.026817 4.536881 4.893095 4.047726 3.399986 5.300243 2.710918 4.170512 3.647223 2.875957 3.154765 4.504409 5.196114 5.08121 5.50747 3.345159 5.275451 3.921537 4.725424 4.479115 5.032576 7.045547 3.292107 2.559142 2.358714 99.83231 2.381198 2.46132 5.091139 2.304286 2.99726 4.177781 1.638122 1.830332 4.656782 3.469417 5.166236 6.749978 4.318997 4.32143 2.220741 4.665849 3.919843 2.74985 4.826078 4.297287 3.98024 5.31216 3.525427 95.06726 7.888077 3.353381 4.664825 3.945704 2.792041 3.948697 3.568193 12.41316 3.615075 3.623547 1.627548 4.334539 4.917921 14.00196 3.896582 3.687835 4.716588 3.182683 2.45376 3.286505 4.495061 2.468376 98.57844 4.969083 3.828193 4.583704 4.141968 3.218629 4.164586 6.073413 3.941459 3.628096 6.9968 1.602843 6.637134 3.983091 4.057592 4.439404 3.177521 3.739591 3.753025 3.147343 5.213376 2.341587 1.968942 2.934231 4.291116 3.86861 2.430355 4.086878 4.152978 2.597842 4.061132 4.337188 2.439725 4.367702 3.990095 2.236861 3.926545 9.44984 3.150403 4.602326 4.99044 3.589842 5.829879 4.002214 2.563059 5.013277 3.817017 4.728045 4.421313 4.415705 4.182281 3.964817 3.042047 3.550324 3.172997 6.838546 3.751722 5.76749 3.755388 4.391013 2.362255 4.013524 4.253475 1.495429 4.708132 2.656928 4.047218 2.685223 3.532595 4.024378 2.215824 3.468725 2.190495 4.046258 3.544874 13.33855 4.545726 3.474873 4.609004 4.472977 1.622753 2.492587 4.212684 3.976423 11.56172 3.437485 2.861631 2.91525 5.581861 3.996199 3.208377 5.009723 3.713897 6.024839 4.921253 2.539424 4.836704 2.253098 6.326349 2.377421 2.790394 4.017483 2.110828 3.454607 63.78656 5.551829 3.761874 4.383175 3.822723 3.598977 3.983715 13.11784 4.671633 3.880957 5.597291 4.294945 4.013398 4.367516 2.553577 1.461678 3.622426 8.780855 4.67787 3.989345 2.649233 4.737539 4.586433 5.435882 4.226951 4.478899 3.465976 2.987246 5.180821 4.875 4.578054 4.473074 2.838263 5.782694 2.127195 2.922688 3.444555 2.382019 2.742236 5.900437 3.614005 5.553799 3.797669 3.936714 4.482419 3.663957 2.80829 52.82549 3.835253 3.930753 8.424978 43.04557 3.009804 3.007382 3.445634 3.632621 4.931095 2.311208 3.450958 2.557449 2.526761 4.462609 3.978331 11.06338 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3.054708 0.9577334 8.102234 1.731421 1.819394 36.66407 19.29823 12.91104 22.8977 3.443638 20.68752 5.102146 6.362955 3.937594 5.481775 2.441154 22.2891 12.91399 16.32209 1.977095 9.40219 15.8054 7.853316 6.040434 0.9429857 1.076821 9.706493 7.959722 19.75475 11.24786 20.46224 13.21329 24.96091 11.21028 1.132866 2.915302 9.420862 3.517799 11.59434 16.74853 1.060699 30.60299 6.760055 6.317826 6.611671 9.144524 2.10391 22.29914 3.90496 27.89981 1.559458 12.77975 66.50787 3.145711 13.09225 5.311834 1.211875 6.404308 4.006182 17.28617 4.469365 8.312584 15.58066 5.581309 2.701912 17.57345 7.684929 9.441739 24.856 14.69992 9.447453 13.08135 13.3291 7.797388 7.74034 17.88612 16.90812 6.742039 5.943296 3.974461 4.686628 8.929155 17.30561 24.20906 19.1313 16.91773 8.435511 9.5151 7.074142 1.041013 2.428958 12.88968 4.091476 1.07987 18.35239 0.9100489 0.7457638 6.514312 28.13354 0.1843942 10.5233 5.251032 4.682303 5.500988 5.727509 31.51256 14.14942 33.87563 1.399121 7.652746 14.728 4.691185 2.908074 1.149017 12.85821 26.63094 1.257899 1.734108 10.98978 3.165271 2.332271 10.92722 12.07182 12.61137 6.478235 1.814263 11.57785 6.396968 14.20447 3.969764 6.98091 8.882613 0.7527663 0.2928599 17.18371 8.314343 7.026049 1.49273 11.67933 8.302369 3.808257 4.597677 39.43066 1.457801 10.71967 6.152757 25.10094 19.59675 11.28814 6.420287 10.63025 12.15478 2.260183 0.7761233 0.7686049 11.86467 3.871816 4.104475 11.20816 8.437474 25.75413 0.8990638 1.355474 5.181238 2.240129 8.640925 34.2584 2.617985 3.093293 13.56209 34.35065 0.9010954 9.127001 27.818 2.206433 11.35202 13.66941 17.22037 20.39927 6.013967 7.386542 13.60118 1.850645 8.71848 10.40773 22.45478 12.54318 16.48396 4.691278 8.086053 8.03532 6.337279 29.23779 9.674313 4.520298 15.12868 11.03462 14.74032 9.535052 1.433549 10.2895 28.1139 12.90021 0.4566878 12.68484 3.674715 8.743046 11.9909 3.863807 18.94308 4.219916 20.81416 2.005311 0.7238213 34.23805 1.4274 19.95918 7.387198 5.311614 9.936264 4.437674 1.212775 0.6883521 11.48269 8.344698 9.608668 15.70928 0.957343 1.036986 7.9605 14.89294 4.48331 3.942539 7.892631 8.69201 7.831742 17.02602 7.272854 2.11222 9.636712 12.46336 15.11982 11.20122 8.042794 3.964251 11.60752 11.11674 7.486455 8.095066 24.43215 5.94176 2.277959 0.7224473 12.31618 4.54898 0.3464982 40.24379 21.59662 4.374547 7.732964 15.98122 10.89206 0.364385 3.319178 29.09789 7.569141 1.899416 34.80293 2.323211 7.49916 5.359179 1.975461 0.9355128 2.542954 7.973076 23.16572 3.972234 5.317223 9.783483 3.626842 3.219098 1.286466 8.077496 3.826787 10.2418 3.532778 5.570804 13.54917 3.134923 12.73906 8.77503 5.299286 2.353763 4.618647 8.236633 1.13366 22.973 1.959361 3.26327 3.29425 4.458502 20.7121 1.314036 13.00053 15.72993 6.305283 7.698073 11.00666 21.09137 0.2708115 11.28471 2.501219 44.38757 6.800459 11.15132 7.176637 2.197221 13.47861 16.14771 24.77462 8.228829 16.72816 8.33853 5.512549 3.497943 15.76014 3.129708 3.235018 1.81226 9.824551 3.752339 16.57642 1.358064 3.772409 2.967951 16.79074 11.40899 4.216729 0.6474076 24.3211 1.060658 8.662933 46.55755 17.75393 6.843186 26.14338 18.71686 15.38978 2.235577 10.10378 5.180863 3.531687 19.51356 0.2367549 0.3729811 1.279394 4.976089 3.917237 10.43155 3.954682 4.84256 6.303791 7.016448 8.849564 10.1092 8.457325 0.6461833 9.62044 8.792845 8.065334 13.79211 1.906923 11.21329 5.359398 0.2835061 5.946801 8.408243 6.456931 38.82164 21.54825 12.09036 3.230503 2.066953 6.042391 8.467763 5.063428 3.220589 22.26954 10.69397 1.959947 14.16432 15.52948 2.580988 18.61152 0.4847631 7.161303 10.10847 6.815812 12.2707 14.97326 9.33091 7.70923 3.992824 8.04525 2.314706 5.180047 8.278552 3.806869 9.206854 9.599563 0.7811058 11.97331 10.06111 5.797554 11.71537 8.379578 7.060138 11.61292 16.18994 22.45273 8.304126 0.4952582 7.684175 4.760567 0.3898892 5.976182 2.897807 3.411727 2.320469 7.022692 16.55179 35.07904 7.110141 1.767664 2.256416 2.35138 3.618085 18.91254 16.73489 27.77956 1.987236 9.824771 14.90258 0.9628708 11.37935 0.3770364 6.120174 1.353961 1.804744 4.985123 15.03648 14.85566 9.895904 15.86419 7.068845 9.048804 9.405362 1.301215 8.838886 1.140998 4.21991 4.737226 10.74403 16.49743 0.9208106 22.5131 3.054121 7.22719 16.89926 5.178112 8.779047 0.1994596 2.325083 10.96964 1.623645 24.42081 26.05011 7.009245 25.39661 0.8462964 2.650692 9.100394 0.4236321 7.926028 6.977342 10.09932 2.403345 22.20247 4.303841 8.812523 9.65485 4.928627 7.945938 9.024629 0.1199255 3.143804 24.80884 4.916575 18.60332 ba71c79b-c9b1-451a-a5be-b480b5cc7d0c Palmitic acid Acid (Fatty acid trimethylsilyl ester) M000483 101 n- C16H32O2 InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) 57-10-3 CHEBI:15756 C00249 palmitic acid e8976ad5-04d7-4c42-8897-efcb2ca0a171 Hexadecanoic acid (1TMS) A205001 101 C19H40O2Si True False False 1 1.670222 0.8770254 1.088258 2.928899 3.414848 3.224758 4.506774 2.158324 1.605292 3.586122 2.376897 1.385417 2.818271 2.200725 1.969401 6.484431 2.665905 1.188931 1.826948 3.190754 2.351285 1.091833 3.822231 4.292734 2.01726 2.415151 3.375953 2.83783 1.05477 2.993014 5.302926 0.8864706 2.332092 1.163056 2.41323 1.409501 2.413358 7.215393 1.905564 3.529292 1.617821 7.838212 2.975639 1.443614 0.8787677 10.20704 0.820869 3.376801 1.365917 1.044413 3.651035 2.039226 2.979414 4.284869 2.257311 2.943939 1.85222 3.999127 1.018635 1.043967 1.350618 2.563895 0.8955476 2.859721 1.211775 2.74876 2.941845 4.634838 0.9723287 4.599028 0.9998317 1.304885 2.700123 9.928746 4.300987 1.50405 57.12341 2.200631 2.302972 82.68884 0.8219259 10.73094 2.076792 1.710785 3.135082 1.443829 1.703961 1.977083 2.933581 2.481692 2.277606 1.125679 3.765466 2.485155 4.874607 9.130718 2.921944 2.243315 2.138363 1.051747 3.148602 3.717439 1.750538 10.77166 3.014445 4.031829 3.319815 1.988561 0.8822523 1.829774 1.433451 3.575773 2.755329 3.358492 5.548275 12.97255 1.131622 2.022166 3.412472 2.282905 0.8943864 6.424881 2.096447 3.49241 0.8707476 2.916522 2.661858 2.725631 3.930058 4.617405 4.602235 3.112828 2.180468 2.380904 3.785662 2.207336 28.99449 1.871172 1.446004 4.337313 3.447066 2.97912 2.814676 1.620639 2.660707 2.802755 1.832699 2.964683 1.310115 7.645939 38.25811 2.857774 1.668471 2.712672 1.024111 1.687315 4.006038 3.729223 2.382871 1.914898 1.624915 2.90815 1.774128 3.634321 2.391188 3.870797 8.894387 2.113945 3.622924 2.591696 1.866172 1.359551 5.008438 2.341905 3.804007 2.876275 0.8990999 2.378378 1.737046 4.113699 2.8949 3.952638 7.459215 2.318274 2.408115 2.233362 2.332552 0.7806658 1.316849 2.433131 3.61681 0.8151931 2.537808 4.327154 3.477347 9.780266 4.266685 1.713151 1.463793 2.233348 3.765639 1.760349 1.088678 1.128639 1.262006 1.136415 1.089425 3.793585 1.185714 3.518531 4.924221 1.891641 1.020111 1.457067 5.019223 1.727799 4.029581 1.334756 1.237884 3.263694 0.9354997 81.827 2.439417 2.36391 1.907837 2.659058 2.620289 2.135063 0.8565054 0.6959034 4.31066 0.7243316 4.60651 6.645779 2.756118 3.028311 1.317805 3.395931 0.9798226 1.686535 3.688805 3.785796 2.241243 1.90501 3.618689 72.07132 7.563029 2.267898 5.477886 2.798948 1.857759 4.367581 1.336713 10.6372 3.216106 3.670446 1.412271 4.244905 3.913516 6.399768 4.658029 2.002848 2.756658 1.370772 0.9657226 3.184879 4.755151 0.6896189 74.07096 3.319378 2.865316 1.352442 1.377578 1.33562 1.745558 1.969189 1.951647 3.812349 3.291399 0.8073778 4.52219 3.740481 3.739148 4.625156 3.053398 1.526603 1.886541 1.311733 2.228348 2.488746 1.848818 2.809257 4.099094 3.008129 2.300193 4.130423 3.104018 1.527075 2.283032 1.478244 2.437494 3.015735 2.082018 2.371688 2.004611 9.484449 2.611228 3.215963 3.579182 3.679784 3.84801 3.714292 1.889698 1.683406 1.910967 2.618978 1.833149 3.109065 4.135961 1.364599 1.881838 4.071458 1.938234 3.037955 1.390663 3.927238 2.492248 3.423197 2.675282 3.976684 1.108656 0.7451127 2.762873 2.210484 3.411315 1.192505 2.471787 4.827168 2.132581 4.155234 2.822549 3.789522 0.5717136 2.567797 1.536679 1.890069 1.467739 0.8954319 0.6675326 1.662729 1.209137 1.389072 14.71885 1.724572 2.282071 2.72679 3.00526 3.088786 1.48804 4.048875 1.100269 1.963341 3.155865 1.024493 2.63347 2.500438 7.789035 1.501164 2.98654 1.05259 2.915092 3.553568 23.86554 7.383086 4.252083 1.347793 2.08885 3.279483 3.469776 10.42698 1.725653 3.46324 3.329107 1.50211 2.996767 4.048832 1.543513 0.8433276 2.895727 2.125951 4.458447 6.776118 2.628194 2.366447 4.377096 3.886997 3.171575 3.058052 2.809204 3.422435 4.819849 1.489323 1.7138 3.348922 1.722324 1.48676 0.9202399 1.261796 0.737319 2.637379 3.78432 1.52196 2.833476 3.157422 1.272825 0.7856546 1.158748 1.866085 0.8542944 46.07715 3.050411 1.55971 6.683723 51.02853 3.505939 2.071133 1.724272 2.73269 4.783864 0.9351629 2.104518 1.421212 2.528254 1.865136 3.245512 3.272244 0.6466582 2.393727 3.008181 2.649925 3.391599 3.419717 3.852845 3.594074 2.547196 1.277492 2.374058 1.548073 3.682902 4.221724 3.475099 2.990255 3.000013 1.696573 0.8067216 2.301002 3.071876 2.263074 2.584015 68.8197 2.958689 4.436017 2.363185 1.510406 1.090251 1.771154 2.313103 4.022157 4.502641 2.408405 1.851875 1.163098 2.745249 3.310787 1.521114 3.435907 2.651352 3.661762 2.87624 2.797541 2.192046 100 1.230165 4.390708 0.9218792 1.540933 0.9774544 2.508187 3.811649 3.057836 2.638337 2.57505 2.85638 2.441434 2.532892 5.326392 2.391683 1.287855 3.295256 1.753305 1.361281 5.651601 2.416804 1.330797 34.55947 1.228091 1.21953 1.44087 0.7811328 1.516111 3.230206 0.6469576 1.062407 1.059286 38.83445 3.734465 2.054039 0.4642492 12.22887 2.752145 1.366951 2.808589 3.288189 46.30952 2.581564 2.158908 1.525377 0.7474092 1.086424 0.8649185 3.46403 2.242976 4.882002 2.13257 3.251302 3.191036 2.297523 0.8760639 1.244327 3.80434 1.54143 4.231333 1.656676 2.309698 1.063023 0.929741 1.76966 3.274145 1.829443 4.989173 1.943902 2.825612 0.9546311 2.714305 1.806649 0.9816045 1.406082 1.178896 3.203621 2.192291 1.664926 2.962968 3.189996 2.352463 1.438509 2.118989 4.467554 0.9224806 1.070027 4.338649 1.5252 2.39607 1.850143 2.963808 1.68058 2.742405 3.340043 0.896632 3.819745 1.599252 2.963428 10.97535 2.207099 2.624167 4.330019 210e28c3-e0de-4292-abbb-f138199c9663 NA A161007 101 True False False 1 34.61628 3.616493 7.904519 9.843974 3.988668 3.213729 2.145652 2.318471 11.65839 4.008373 1.577159 3.893354 4.370836 32.51848 7.020682 3.707646 8.606669 6.38625 2.61942 2.882977 43.55518 7.181576 7.118441 2.423166 2.858922 3.185305 11.87837 2.244698 6.307434 4.396645 4.083838 3.269674 3.079678 8.39791 4.052156 1.778867 7.333032 16.36774 22.47071 2.122404 4.770869 3.321007 7.960249 4.973445 5.200629 2.848065 5.494427 1.335299 1.943143 6.661811 4.107454 1.872736 34.70483 0.9727669 2.261801 13.86652 79.33681 4.924945 1.982115 10.5361 2.498291 5.636451 3.021868 3.106578 5.50128 11.12791 3.3012 1.385035 3.24393 4.654512 5.025182 4.600242 3.628391 3.613621 7.876082 2.951047 3.812126 4.148287 1.1981 5.555336 3.127314 4.22618 23.90796 4.897125 5.043048 10.53372 2.377104 1.750303 2.683736 5.130784 3.599184 1.819955 3.972231 11.70342 1.243656 2.178196 1.520332 17.31015 6.400417 1.024915 1.266866 2.210349 9.754511 2.526761 14.51852 2.289366 10.24906 1.275453 4.885946 8.609571 3.888633 7.635114 6.269361 1.92925 4.772024 4.67677 19.33312 4.858368 7.109933 1.708461 4.012897 1.368714 2.28947 13.44168 19.68826 2.314871 7.741071 19.27558 2.575367 1.356246 4.947468 2.693691 2.328332 13.3988 3.975394 3.479625 4.743193 3.201545 3.415297 3.204713 49.58476 11.56569 7.927429 100 21.35252 2.658875 2.799427 20.12329 1.440126 1.040568 2.825267 2.607205 3.878025 4.759974 1.210893 7.182383 5.267054 2.315076 3.726884 1.961572 5.852194 f210498d-01e8-4be7-9d7f-f216095079e8 NA174001 A174001 101 True False False 1 100 3.496695 22.52156 19.87838 12.91355 24.5799 27.10025 11.44514 51.21592 13.21294 48.42866 37.71189 61.24069 33.7611 16.74366 2.168058 14.66301 19.32451 17.52932 23.15495 54.52052 37.04705 5.458655 22.79675 21.14625 4.658971 21.29197 4.428703 28.81282 27.08015 20.21411 4.010673 22.48843 29.0219 38.36232 25.80393 1.009613 7.023879 23.3709 22.04819 27.64833 23.66546 28.40537 9.660131 46.03815 42.11778 21.72439 27.93393 31.42019 16.227 21.68745 47.61683 28.37903 51.76445 37.93179 20.03048 57.82547 34.93701 21.73216 17.33592 35.85245 34.28869 21.79282 27.29093 41.25831 55.53474 19.76861 9.932074 8.48946 7.634103 21.79659 36.74548 20.95347 17.65718 24.38145 20.14882 27.66011 41.04517 31.75103 16.72976 36.87789 19.79718 36.27281 18.6131 66.84352 18.9515 20.57831 3.992503 8.400896 44.76474 29.13561 33.93192 49.14447 22.19481 11.31268 16.52654 17.58043 38.53522 48.71195 9.191391 20.77712 31.00823 8.152194 22.80671 25.08716 28.99579 17.36756 27.83731 23.30411 21.18387 27.46348 20.19424 16.56159 41.24054 22.16963 23.7021 20.15589 43.31012 14.00535 55.32302 12.27682 17.62232 16.38658 76.70215 22.26227 22.88774 48.22403 28.5409 18.52394 22.25023 5.407153 24.09388 28.5005 26.50303 62.82942 25.24015 20.10674 19.36552 35.53701 21.01681 26.93886 13.69024 22.70444 25.8562 12.15272 50.31956 15.68769 28.96447 31.29641 15.98281 22.68773 18.56782 18.20626 63.17383 43.43834 35.86161 25.57716 3.30024 25.03965 20.13284 14.0929 27.77996 1.129757 17.41643 13.05645 25.01665 31.29875 18.85688 26.14819 19.19506 24.69951 46.00673 69.36843 22.40144 53.60108 35.29133 28.71922 19.99123 49.32934 24.94089 16.24751 35.32026 45.82674 23.9051 35.25691 17.5206 15.92442 20.18541 71.94646 21.76777 25.80785 35.9978 17.66443 17.81862 34.63858 14.74332 29.85493 21.33134 35.74346 25.92869 31.32225 19.90257 32.85927 57.73991 29.64776 18.80587 13.1465 26.05729 10.97783 17.28817 23.0248 23.53047 14.16399 1.929468 2.747183 16.04846 33.14527 19.88744 23.62695 13.98696 25.30637 2.578652 30.11598 21.54856 7.026423 17.35746 27.75941 8.420917 20.7908 20.13379 20.75134 4.470601 43.25868 27.28017 30.4192 26.35607 42.32374 25.91457 22.52274 25.9886 59.0354 36.1233 31.73655 20.71332 22.41463 26.53973 11.75219 22.03741 37.48327 15.95115 15.95474 19.49752 16.31451 23.93607 22.55327 14.76036 14.527 22.95621 19.06019 15.74322 1.475444 23.01123 21.42902 20.45103 18.38223 60.55415 11.81476 15.15113 29.27989 25.96742 1.974577 31.56186 8.245987 37.9888 22.40187 9.167256 20.83947 30.69732 2.671243 36.10888 23.64676 67.92522 26.76929 39.94754 37.11626 30.22664 3.299301 40.48449 35.55739 25.87786 15.34393 19.37164 47.40728 28.38287 49.37001 24.82392 29.40152 18.9147 28.06135 18.02441 15.77697 17.31826 18.34597 20.98405 21.03915 17.15226 14.61332 25.89006 1.768802 19.27431 31.1958 0.5325925 58.28583 32.25561 42.56627 17.94218 23.40221 26.30806 2.172914 29.14707 37.72908 21.29776 30.98747 52.68874 33.40593 12.26155 23.6092 31.3251 25.54919 24.78675 27.06464 45.14755 18.89449 52.67568 26.40866 11.28817 66.93128 23.69679 28.81336 29.23234 28.62876 22.94047 14.04615 17.99349 8.440452 25.23263 15.41759 50.51828 18.21821 43.07791 26.71353 0.9464654 29.76962 24.66829 30.78594 60.10039 24.42153 42.35045 25.09517 22.70834 9.493616 45.0091 28.20157 15.85701 36.31442 18.12405 24.85669 23.07042 19.83284 37.02612 21.93101 17.8183 16.90803 23.5858 24.81005 28.2897 21.9154 32.00592 23.40291 25.06214 30.40447 7.252089 19.33135 4.829125 22.25479 41.99416 64.92566 37.19607 15.10964 39.13573 15.70282 9.128656 42.10396 28.93025 13.94559 43.53151 11.64584 31.81996 23.54384 54.81507 35.96995 26.19276 24.3658 9.452568 28.73344 0.6168206 1.12647 20.59514 22.92632 25.5958 22.62899 12.53441 17.53588 63.03474 18.60913 24.54229 24.93819 19.83205 22.1886 25.21032 22.64719 65.09999 11.55885 29.81873 15.47243 27.6187 26.36575 17.08445 65.64458 15.75411 43.70653 40.38035 29.93777 18.53962 19.58392 18.42692 23.59489 31.60023 48.64486 21.20384 13.25337 4.944054 42.43768 20.45693 0.5531674 54.48595 47.95988 45.13059 41.57093 20.06181 20.84851 10.43375 18.94453 6.166703 24.03132 22.66528 10.30123 21.92297 23.5193 32.74648 20.41994 23.20903 25.60603 18.82974 17.81499 24.49555 16.89734 24.75871 27.46871 22.14474 13.90439 66.96848 18.79001 21.70353 1.311655 14.39555 2.990244 58.08202 37.27094 5.49902 20.31514 25.74399 43.73038 29.109 68.72971 45.50179 31.1892 25.28551 33.17341 54.19845 21.65568 41.31035 3.51493 33.14207 23.16118 3.059944 21.89317 24.14411 20.38505 22.13713 40.95153 40.17366 11.21183 24.01032 26.0955 2.706212 27.69389 24.76479 26.25039 20.44387 27.06182 13.08792 27.51625 40.54932 30.13082 64.82675 16.83488 13.46098 24.45365 52.38004 24.63035 42.65178 23.74279 23.92414 64.77499 40.40503 39.03429 16.97173 1.086941 30.14085 17.88239 66.54839 21.83637 25.6994 19.64537 19.38989 15.8944 27.02506 14.25816 21.49833 10.3625 24.84256 29.46747 19.55836 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 5.276964 2.237761 3.764745 5.042464 3.349239 7.846625 5.954144 4.122856 5.429922 4.932164 3.396361 2.315617 4.240228 2.478028 4.06362 2.535035 1.785413 3.08053 5.128718 4.10744 3.409436 2.550522 3.071146 4.136892 7.139543 2.121086 5.238677 2.403265 1.903708 6.859891 5.374928 2.18118 4.648335 2.515718 2.080181 5.450944 2.829278 10.01586 6.659018 4.447425 5.742846 12.59767 2.597009 4.632889 2.107686 11.72477 3.177193 4.081086 3.097554 3.229868 3.680727 3.726675 4.968247 5.169232 3.313038 4.376931 3.508105 3.636673 3.021423 2.334931 3.651875 2.931116 2.316935 3.39805 2.473801 2.275822 5.457308 4.277713 2.128128 2.518218 2.283499 4.825823 6.554624 11.56765 5.90121 2.951071 85.31553 3.98207 2.782208 77.08273 2.391096 12.46137 3.885158 8.817645 4.155015 2.813534 3.469601 4.820494 3.133342 2.002285 4.854511 4.959142 3.456988 5.19732 4.083601 15.33708 3.814017 4.073989 2.661995 2.324343 4.322685 3.451999 3.571554 14.14416 2.24913 3.457656 4.404899 3.639298 2.130223 4.876799 2.486863 3.859493 4.151993 4.25198 5.619682 34.02263 2.825708 3.816434 4.16371 4.566264 2.803825 4.031911 4.417121 3.346811 3.681563 5.50854 2.73146 6.520042 4.159485 5.293684 5.66978 3.447755 3.684241 3.747495 3.268384 4.887557 64.34287 3.648866 3.28457 3.26078 3.505847 3.855873 4.003423 2.049509 3.243923 2.697652 3.334824 2.636971 2.353288 5.718778 74.16231 4.555318 4.411798 5.850126 2.377008 2.054585 4.129742 3.411489 3.753356 4.173825 2.837546 3.310988 3.411612 4.661665 3.725585 4.107895 7.40519 2.140915 6.633765 4.667777 4.183553 3.599416 4.906192 2.907228 8.942733 3.779265 2.999667 3.38121 3.114832 3.487634 5.46442 3.321641 7.980439 2.989685 3.25369 3.499197 4.1669 4.17459 3.14029 3.117865 4.812424 2.680591 5.776802 6.695234 5.936419 8.792562 4.817485 3.37682 4.254669 3.681854 3.651648 4.130719 2.272298 2.930614 3.482971 2.590641 2.03287 4.840816 5.533405 4.686441 14.39087 3.119058 4.495047 2.869101 5.59087 3.922338 5.533962 4.948156 2.938926 2.440947 2.107882 84.46656 4.182664 2.473223 3.999191 2.273183 2.854765 4.421061 2.270015 1.839079 4.587434 3.081804 6.149503 10.65908 4.139068 4.149732 2.508081 5.545873 3.534882 2.697262 5.221987 4.077153 3.833485 5.091881 3.619273 80.00817 9.112803 2.731068 4.578655 4.540836 2.187466 3.924325 3.077879 11.81541 4.157058 4.419524 4.801615 5.176802 5.170782 14.15783 4.805901 4.390708 4.568321 2.998788 2.230838 2.964006 4.913149 1.372264 81.6687 5.307032 4.326681 3.731884 3.231987 2.892385 3.176908 5.232605 3.69794 3.794688 8.481019 2.285316 6.415129 4.669405 4.701643 4.541775 3.914126 3.258282 3.637857 2.702177 4.888988 2.87904 2.076153 2.892324 4.050844 4.294449 2.109382 4.425994 4.501729 2.992675 4.029708 3.580465 2.744088 4.796393 3.664294 4.065792 4.575045 12.72346 3.223165 5.462893 5.085217 4.252028 6.838583 4.944776 2.538437 4.318939 4.605986 5.60978 3.720558 4.054895 4.12593 2.765243 1.982283 3.57182 3.671574 6.106424 2.752069 5.534593 4.393693 5.277821 2.516558 4.234689 2.623407 2.270597 3.559479 2.785208 5.06238 2.508651 3.293678 3.847636 2.434929 4.09227 2.061792 4.734753 3.052415 9.601362 3.070619 3.006603 2.935853 2.875637 3.35552 3.561826 4.063254 3.334868 11.61966 3.281557 2.765133 3.307619 5.287001 4.120607 2.958977 5.034231 2.420456 5.617612 6.01108 2.38504 4.065131 2.401236 7.547819 2.04714 3.188646 2.006942 2.527496 3.910519 84.00581 5.6078 4.110581 3.643233 4.377163 3.788503 4.302755 12.38013 5.628875 3.849515 6.865485 4.079853 5.980147 4.064402 1.747532 2.536397 4.186213 7.797415 4.3339 3.773753 3.093859 4.919401 5.35993 5.136113 4.012978 3.916862 3.769922 2.785503 6.03786 4.088331 3.183002 4.247638 3.043688 4.799946 2.135921 2.702643 2.797763 2.495641 3.218499 4.742588 4.319558 6.180574 3.18741 3.343793 3.581196 4.389758 4.038074 50.62215 2.490224 3.207401 17.7992 71.41911 2.700933 2.808939 3.121048 4.2504 5.855917 2.112631 2.957368 3.224283 3.257816 3.127745 4.706562 10.80561 3.711689 3.670584 6.731916 6.240455 4.765578 7.255065 4.532722 4.608222 9.27879 2.547888 2.700405 2.854645 4.208084 5.086388 2.823949 3.928571 4.034523 5.227376 2.597388 2.798925 3.933411 3.754515 4.352662 85.1134 8.392422 3.460966 4.395688 3.760327 2.297194 5.296895 4.480833 5.819232 4.303378 7.059159 2.739894 2.563253 5.907675 2.743492 2.894982 5.504267 2.596849 2.752637 2.173651 3.297156 2.791975 83.64378 2.530696 5.398915 2.193386 4.137068 2.247425 4.757251 4.008734 7.326329 4.093478 4.152372 3.148859 2.757101 1.902665 4.936646 2.49096 2.822058 4.07931 5.933291 3.198613 5.680318 4.48234 3.439548 45.80307 3.397882 5.26573 3.106158 3.212324 3.868431 4.033156 1.833028 2.419614 2.907755 84.16516 3.069286 3.841362 2.725032 13.5064 3.620032 4.740509 4.16713 2.445574 100 3.87915 3.837111 1.47811 2.104539 1.434735 2.770004 12.14457 4.165545 2.779547 4.109879 6.729507 4.248635 3.693557 1.892159 1.738015 3.036278 3.174459 5.398513 5.703624 4.220449 2.997509 2.776924 5.086428 5.045316 4.071792 4.821476 3.746966 2.339827 4.15988 2.694448 4.669677 2.330885 3.824519 3.089651 4.56195 4.087885 4.589584 3.228588 2.541394 2.724118 1.799535 4.526258 5.381079 4.75999 2.591127 5.03299 3.224198 2.579231 3.97732 3.693136 2.321687 3.281893 4.691895 3.33298 8.372061 3.647869 3.681782 4.191703 1.926214 6.310712 4.208073 cd7993ea-ad14-452a-a907-33376cc98790 Stearic acid Acid (Fatty acid trimethylsilyl ester) M000485 101 n- C18H36O2 InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) 57-11-4 ChEBI:28842 C01530 stearic acid f634c736-39e8-4323-8155-fa3cc26ac9e3 Octadecanoic acid (1TMS) A225002 101 C21H44O2Si True False False 1 1.027001 0.7598872 0.3789598 1.555065 1.859523 2.39566 2.230405 0.8488254 0.9275033 1.758822 0.7912451 0.6182474 1.496122 1.125924 0.8100515 3.210957 1.322053 0.4293399 1.425298 1.812743 1.137829 0.3350339 2.222694 2.632427 1.480524 1.231465 1.605181 1.654666 0.3178347 1.567739 2.979627 0.7205535 1.160307 0.3987572 1.205037 0.7090915 1.39266 4.548281 1.468949 1.731991 0.6112084 5.643676 1.752241 0.5657514 0.8299598 8.453546 0.3551062 1.692443 0.9770415 0.3577947 2.352866 1.093367 1.309178 2.16596 1.05183 1.360451 0.8842726 2.851778 0.2934944 0.7711954 0.5030481 1.243167 0.302707 1.502201 0.4894899 1.540464 1.320097 2.727251 0.8854133 3.117676 0.899327 0.4470715 1.338179 8.030028 2.130563 0.6462378 41.32388 1.076203 1.192032 75.23485 0.2444082 8.890528 0.824069 1.375259 1.41774 0.5270721 0.8488638 0.7195984 1.426111 1.421477 1.218209 0.4781701 1.672093 1.189727 2.848013 4.469469 1.506041 0.8774685 0.9911486 0.882606 1.67835 2.328068 0.9558668 7.739495 1.690509 2.452101 1.71175 0.7784131 0.7687914 0.670965 0.4688928 2.229061 1.279565 2.073466 2.95251 4.216198 0.369454 0.9087527 1.716399 1.27313 0.2858464 4.661228 0.9494784 2.037011 0.2665645 1.621069 2.09328 2.017741 2.309725 2.64936 2.678776 1.549523 1.001754 1.289482 1.818232 0.7573535 19.31569 1.089182 0.5888534 2.456329 1.831563 1.455159 1.388338 0.5472504 1.419952 1.891883 0.9592366 1.410927 0.5417582 3.957154 25.70114 1.404676 0.5749023 1.394632 0.9891978 0.5875208 2.174729 2.122435 0.999386 0.9322817 0.5750247 1.384152 1.060766 2.184306 1.36691 2.419868 7.970367 1.119991 1.785114 1.148093 0.8557284 0.5954705 3.217756 1.501982 2.008239 1.492144 0.2777432 1.13853 0.6752221 2.39047 1.825332 2.447469 4.542776 1.014825 1.385287 0.988085 1.062569 0.3207848 0.4794255 1.157412 1.986083 0.2479989 1.314689 1.970182 1.462951 4.253085 2.261631 0.588574 0.561242 1.337413 2.225575 0.6849788 1.093555 0.4000172 0.5480056 1.027028 0.4312582 2.205506 1.070552 1.98946 3.530685 0.9170274 0.373231 0.6475725 2.671614 0.576151 2.438601 1.087021 0.4878692 1.494187 0.8383301 64.10201 1.27628 1.320685 1.154718 1.22497 1.393511 1.104967 0.7085878 0.6185691 2.303319 0.2729328 2.132771 5.993165 1.496368 1.592506 0.5921994 1.484643 0.3497806 0.7606822 1.886195 1.808333 1.003386 0.6829426 2.41156 57.58791 5.38815 1.227395 1.920076 1.212099 1.029242 2.65028 0.9866935 8.603808 1.49061 1.882391 0.8063856 2.238547 2.155424 5.492734 2.409762 1.127516 1.434413 1.149723 0.9040485 1.860051 2.707018 0.647689 60.03387 1.665577 1.395103 0.640401 0.519544 0.9723779 0.6251382 1.044615 0.9286494 2.236895 1.723319 0.7173677 2.5522 1.78112 1.517318 2.875494 1.421975 0.5312571 0.9775104 1.004054 0.9601606 1.46813 0.8062199 1.426588 2.452306 1.352136 1.326824 2.722528 1.67016 0.759784 1.471593 0.5175394 1.189831 1.427629 0.9980577 1.068724 0.7401578 4.578473 1.341654 1.303965 2.032176 1.834565 1.983438 1.966852 0.96554 0.6386581 0.8497865 1.556857 0.5987049 1.602426 2.464331 0.5202487 1.056825 2.322794 1.092674 2.131903 0.5217145 2.136361 1.472094 1.630994 1.656245 2.229785 0.3835958 0.6704299 1.992966 0.9694165 1.521408 1.068164 1.349433 3.725081 1.186365 2.066334 1.348489 1.948309 0.1536584 1.656883 0.5030851 0.9905735 0.6204656 0.3080516 0.2927206 0.6982839 0.3760493 0.459492 12.61511 1.053388 1.289434 1.215847 1.616363 1.733693 0.6780434 2.308468 0.3438496 0.6050882 1.266211 0.9231377 1.231074 1.280752 4.30405 0.7803178 1.417693 0.3774618 1.235236 1.991273 16.68849 2.306365 2.674912 0.4934043 0.8660883 1.753376 1.979296 8.581826 0.7392052 2.037921 1.790682 0.547603 1.579849 1.778705 0.5908011 0.7206137 1.35958 0.6904852 2.638359 5.219232 1.273855 1.169491 2.146131 1.729782 1.734337 1.624173 1.577562 1.847967 2.521651 0.5818233 0.5753059 1.602153 0.8445551 0.5092135 0.7492155 1.071973 0.2237246 1.612298 1.878302 0.5689651 1.379726 1.761177 0.4657753 0.2279721 0.4532323 0.9917173 0.3769069 34.39008 1.732104 0.506837 5.42678 35.92329 2.30787 1.28163 0.7939761 1.351367 2.520698 0.8685808 2.41661 0.6404977 1.274874 0.7295882 1.513865 1.563274 0.1951784 1.154602 1.675512 1.321793 1.85498 1.878947 1.933014 2.140374 1.944326 0.4039757 1.492026 0.6334831 2.340711 2.143044 2.072919 1.522887 1.547395 0.774879 0.7698007 1.209242 1.521445 1.222373 1.77016 50.23609 2.4881 1.947068 1.017508 0.8694665 0.9380826 0.5682352 1.296698 1.792471 2.585011 0.8884023 0.8391194 0.8568199 1.482844 2.153695 0.5950116 1.733366 1.650437 1.924811 1.815207 1.197446 1.014263 100 1.142285 2.191741 0.8160133 0.5148953 0.8620743 1.104352 2.304471 2.954356 1.255221 1.596076 1.615773 1.249694 0.9126436 3.540198 1.335068 0.455984 1.590223 1.140756 1.03647 3.616022 1.082569 0.5264183 16.8247 0.4492557 0.3945455 0.8771307 0.2727994 0.8501316 1.536129 0.236601 0.9447562 0.3153478 26.02697 2.094926 0.8463231 0.131715 7.543346 1.320176 0.5097025 1.522001 1.949036 32.47929 1.215022 1.033473 0.7429814 0.6354921 0.4196253 0.787056 1.705907 0.9776857 3.59802 1.057137 1.368248 1.56488 1.221691 0.365959 0.5936375 2.351789 0.5755907 2.062023 1.406265 1.33957 0.4379241 0.3400402 0.9881574 1.62795 0.8820978 2.724386 0.9402771 1.627904 0.2780546 1.424074 0.6335315 0.9274008 0.5452567 0.5563698 1.278535 0.9113331 0.8204948 1.523858 1.710093 1.128326 0.678853 1.090305 2.261885 0.3302231 0.7311203 2.312279 0.6588944 1.397 0.5721343 1.48679 0.6118875 1.338309 1.658225 0.2808149 2.148823 0.6485456 1.556518 6.717693 0.7969585 1.37213 2.509371 720eea6c-2455-46e5-9cfa-a6800c4e0d6f Raffinose Sugar (Trisaccharide) M000049 101 D- C18H32O16 InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 512-69-6 ChEBI:16634 C00492 raffinose 176f3289-5e77-4e1b-8695-fa71478f18f9 Raffinose (11TMS) A337002 101 C51H120O16Si11 True False False 1 67.28686 9.683142 0.01400494 23.4239 0.02393452 66.07509 7.872557 1.472417 11.07672 2.236058 2.927213 0.0095583 34.26919 17.9247 8.454512 1.628401 0.3707092 4.017198 5.710701 0.1028015 10.11707 0.02833545 21.03615 0.09689012 27.65227 0.02304927 64.1235 0.04739123 0.0603018 16.82721 61.00457 4.586846 0.02526409 38.92996 1.228685 0.029888 0.0990938 8.668164 0.02266137 9.230173 0.1787237 0.01772317 3.197643 4.170157 30.4375 9.269644 0.05757032 16.97142 0.6222747 22.68155 20.66753 16.44162 43.46838 0.01299658 0.005928169 1.690477 0.01059618 0.1356418 61.49747 69.25597 0.04881348 0.06683529 0.09558316 0.08280298 27.52201 31.86789 7.253255 5.803771 0.007704523 0.2388513 7.497081 30.69358 0.04022176 0.02829447 0.01608123 44.47704 26.31857 11.96203 0.06764056 17.2331 0.05780981 0.1879273 0.03139257 0.02362376 0.09364837 0.008474931 0.3330999 2.365996 0.08087122 0.1356559 1.903447 0.01097652 26.84649 19.20457 0.0188515 0.2509002 11.14605 0.02537018 0.06114461 6.646518 8.744064 1.023896 0.009023345 31.2259 0.763964 39.85583 0.1518547 12.50953 1.758913 0.01091289 24.47175 5.982464 0.02372091 0.06687298 0.01073822 0.09962171 45.64539 0.02906023 0.106157 0.2061378 0.9231877 1.367315 0.0326945 0.6670955 0.02616319 0.4504633 0.1031435 23.003 0.3053521 32.98534 0.2342624 1.510984 0.2194882 0.009153889 12.46068 0.02767649 0.02208886 0.1758057 0.5019638 0.0107253 3.565766 31.70281 0.03593241 30.69284 0.01469563 0.09591965 0.02390169 39.42104 0.04266572 0.1835631 0.2177508 84.8595 0.3143474 20.79017 23.59477 4.936211 0.1707253 0.00928907 0.01385227 19.4354 0.5124891 3.503361 5.401494 0.01533727 2.010345 62.38372 0.03462172 6.384257 0.01166973 0.03058098 18.76811 0.3100601 0.01827854 2.138442 0.1548824 5.149127 0.1722232 0.3234867 38.5091 66.33787 1.880507 69.2022 0.01195116 0.02549164 36.88474 24.80097 0.5810491 25.6413 3.007675 0.03463868 0.02425446 0.02041802 0.009001144 33.8505 0.02315385 0.0265784 2.691914 0.03275394 0.03215925 3.036093 0.007690476 37.51573 0.01411863 0.182442 22.15531 10.03854 0.2558586 0.06794393 14.2077 0.266898 0.01279445 1.469705 0.09236176 0.01649387 33.86013 0.02671877 0.1136005 0.1467258 6.423905 0.02094231 0.02324277 0.01566381 28.72509 0.7313276 0.008921801 0.06995628 0.05072584 0.02051257 0.006917901 0.06204052 0.0212318 57.56248 0.01903837 0.01504857 1.882743 1.562525 75.55719 16.84971 0.07902429 28.06002 0.08723626 1.264679 3.149624 0.05882957 30.05068 0.1531884 92.59202 0.01640303 0.05719254 1.182478 63.04198 0.007685106 2.685267 0.1038693 4.536496 0.06660323 24.86311 0.01513542 5.606405 0.05063922 16.45866 20.64587 0.04447962 0.8203085 2.596955 0.03303536 0.01867209 0.1278664 1.157277 0.01308316 68.92306 4.313151 0.01200135 0.1015511 15.99979 0.5798315 0.05660083 0.0410988 0.754806 19.50709 0.01606679 0.09960528 0.1439546 0.09510687 0.1437898 0.1856381 0.01719442 5.877399 12.32668 32.75438 0.8491253 13.94253 2.034806 0.1359033 1.406449 1.042816 0.7172453 52.94332 100 1.33151 5.369428 50.43025 1.010657 0.01307146 0.04168819 18.91295 41.37408 0.05238758 0.01832393 1.143561 0.01449587 0.06338697 40.80013 0.2559195 0.01197841 24.56797 0.0265146 0.03538771 0.02346501 0.1268208 0.275248 0.01656653 86.94842 1.071216 0.1744208 3.003154 1.360931 0.06801488 27.77586 0.04067111 0.03159366 9.689045 33.22762 0.146102 1.908633 0.0351409 0.6619837 29.47103 16.4518 9.0922 13.68554 74.96959 32.00524 22.11179 17.14704 0.05165778 0.01311337 0.1997791 3.358676 0.2112468 1.313174 14.36201 0.03555128 50.36485 38.94325 0.09347461 0.03419734 1.787115 0.04097864 0.3281422 0.1183887 11.82018 0.0121034 15.36517 0.01678747 0.7472924 0.1834385 0.5017796 0.1993104 3.3576 0.02286881 4.270807 1.113415 9.062966 0.09118996 28.77127 6.62988 8.982448 0.006983371 0.02161257 0.1215762 0.01711139 0.05897279 19.56426 8.890985 0.8180215 9.127896 0.1315976 0.02149019 0.01895957 0.01262 0.03101026 7.515996 0.01223966 34.85252 0.01421132 24.77252 0.3999496 1.063398 0.01864256 1.306075 0.5566195 7.228312 29.29318 40.41108 0.5109508 1.746465 0.01401268 42.43121 0.05144894 11.2633 0.01944046 0.02555913 8.97329 1.019076 0.1007529 fb1827e3-2a34-43a5-bddc-481fc6606513 Mesaconic acid Acid (Dicarboxylic) M000411 101 E- C5H6O4 InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+ 498-24-8 CHEBI:16600 C01732 2766c8bd-f920-46e9-a2b3-fdf632398384 Fumaric acid, 2-methyl- (2TMS) A140010 101 C11H22O4Si2 True False False 1 3.659517 0.2363066 1.307622 0.06723692 1.167718 0.9093012 0.07362885 0.06796447 0.1356945 0.3344198 0.8272898 0.1310909 0.7798754 0.1194776 1.011013 0.0969908 0.1528009 0.1660175 0.3209267 0.1202525 0.6029544 1.146232 0.7344161 0.339987 0.06616713 4.204079 0.1832284 0.5942318 0.1222992 0.2124564 0.1335137 0.08672851 0.1263243 0.1807104 0.2352128 0.4181404 0.6157069 0.1345958 0.9694743 0.1088932 0.05147436 0.2102703 0.0562627 0.06640226 0.05097258 0.1612763 0.4022555 3.719377 0.06404991 60.66361 0.2079338 80.0058 0.2273622 4.719258 0.07966699 0.07857628 0.156838 0.1641193 0.204189 0.4241391 1.123279 0.2115045 0.227583 3.026715 0.3707342 0.1652889 0.0845799 0.1894442 0.196915 0.06598595 0.1428464 0.3078856 0.1815441 0.1271071 0.2398973 2.063011 0.2232194 0.6539931 0.1898768 0.6946559 2.71643 0.2097105 0.7001355 0.1846128 0.1873649 0.1543458 0.2786613 52.70397 1.510039 0.6792246 0.1826026 0.08097484 0.5770718 0.8263685 0.06690401 0.5326111 0.2517884 85.18206 0.1329087 0.468605 0.0868007 0.07504736 0.213924 0.7494656 0.1071227 0.3879069 0.2397175 0.9318962 0.2120753 0.1533757 0.08727557 1.009586 0.1402209 0.09805585 0.2478568 0.1272217 1.129242 0.3252261 0.5988706 0.2564741 0.1525479 0.1879729 1.220845 0.3691617 0.2401304 0.4227725 0.1795919 0.1113617 0.1713698 0.1203212 0.4801888 0.1561213 0.1675192 0.08517196 0.1528084 0.07643741 0.3381285 0.1401483 2.042025 0.08179257 0.1266005 0.152962 1.349957 0.05722297 0.1101756 0.09077485 93.82235 0.2174923 0.06075478 1.02761 0.6655552 0.1402071 0.03554875 0.5460309 0.3716804 0.1331713 1.170583 0.2649722 0.09386928 0.2028863 0.9631373 0.5847307 0.1657358 88.03905 0.2650916 0.4211213 1.600079 0.08059271 0.5663002 0.5839224 4.486893 0.07666228 0.3650594 3.517732 0.1541704 0.6169593 0.1056812 0.120666 0.06978002 100 0.2418633 0.5336014 0.2155179 0.1229046 0.1508546 0.2534642 0.1960542 0.3454978 1.020016 0.237267 0.1114814 0.3324389 0.1788377 0.2853376 0.1355619 0.4243509 0.2001209 0.1165839 0.193349 0.2202478 0.1164643 0.1843466 0.08099392 0.1196741 0.1469284 0.1207012 0.5378705 0.1884137 0.1103434 0.2717628 1.353923 1.180553 0.8226698 0.1281808 0.8237946 0.1200542 0.1482914 0.09493207 0.05440996 0.8294058 0.1138031 0.07937144 0.6116083 0.3557615 0.1435674 0.4000514 0.06386845 0.1563524 0.2141474 3.870915 0.4679799 0.4935354 0.3205852 0.173473 0.2717144 0.09971211 0.1534795 0.1679629 0.9121615 90.59935 0.2041278 0.3692446 0.2129582 0.1937764 4.322885 0.7578358 0.3779127 0.1762532 0.2327988 0.822224 0.08617591 0.1281428 0.1115396 1.344189 0.5634034 0.1859933 0.1117581 0.3748508 0.386231 0.1731496 0.1291406 0.1397602 0.4970074 58.92638 0.7607644 0.1761515 4.701917 75.17581 0.9452797 0.5172831 0.1472907 0.09165602 0.06203789 0.3204091 0.06809442 0.1231292 0.6292133 0.2424284 1.639021 0.1098896 0.1791815 0.6043903 0.0785296 1.052371 63.88794 0.1961499 0.6434596 0.1054123 0.1227012 0.1153802 0.2249926 0.2153647 0.06721812 0.2606109 0.6970673 0.1164862 0.1171061 0.113424 0.09017764 0.1701184 0.2399559 0.5249298 94.2384 0.1625364 0.7553688 0.07117653 0.1215581 0.5587218 0.1835074 0.1049173 0.2849477 0.3853566 0.9472292 0.2480989 0.8318272 0.09200738 0.6286163 0.6091144 0.3472024 0.1190619 0.1711577 65.90314 0.1518199 0.1090262 0.1383746 0.5725138 0.1622021 0.989205 62.23511 0.1032674 0.4419184 0.1725841 0.2778396 0.08961651 0.613099 0.4329139 0.1044006 0.0634747 0.3202506 0.1268173 0.2070361 0.2717532 0.1360795 0.3306519 0.1376056 0.0472251 0.1365718 0.1252622 0.1167907 0.1324499 0.7485186 0.06684902 0.08252263 0.2501066 0.1617272 0.3496703 0.09828122 0.1766778 4.803565 0.5508368 0.3544422 Analyte to Metabolite mapping info