#METABOLOMICS WORKBENCH HaileyHeil_20181221_124800 DATATRACK_ID:1590 STUDY_ID:ST001118 ANALYSIS_ID:AN001817 PROJECT_ID:PR000749 VERSION 1 CREATED_ON December 26, 2018, 1:08 pm #PROJECT PR:PROJECT_TITLE Untargeted GC-MS Analysis in human patients with Wilson disease PR:PROJECT_SUMMARY GC-MS analysis was used to analysis the metabolic profile of human patients with PR:PROJECT_SUMMARY Wilson disease. PR:INSTITUTE University of California, Davis PR:LAST_NAME Fiehn PR:FIRST_NAME Oliver PR:ADDRESS 451 East Health Science Drive PR:EMAIL ofiehn@ucdavis.edu PR:PHONE 5307529922 #STUDY ST:STUDY_TITLE Metabolomics profiles of patients with Wilson disease reveal a distinct ST:STUDY_TITLE metabolic signature ST:STUDY_SUMMARY This study is comparing the plasma metabolomics profile of patients with the ST:STUDY_SUMMARY genetic disorder, Wilson disease, compared to healthy subjects matched by age, ST:STUDY_SUMMARY sex, and BMI. Wilson disease is caused by a defect in a copper transporter ST:STUDY_SUMMARY leading to copper accumulation in the liver and brain leading to liver and/or ST:STUDY_SUMMARY neuropsychiatric symptoms. Mitochondrial defects are well-documented in Wilson ST:STUDY_SUMMARY disease. We hypothesize the acylcarnitine and primary metabolite profile will ST:STUDY_SUMMARY differ between patients with Wilson disease and healthy subjects and that these ST:STUDY_SUMMARY differences may indicate specific metabolic abnormalities. ST:INSTITUTE University of California, Davis ST:LAST_NAME Medici ST:FIRST_NAME Valentina ST:ADDRESS 4150 V St, Sacramento CA 95817 ST:EMAIL vmedici@ucdavis.edu ST:PHONE N/A ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 110 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - HC100_001 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC101_002 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC102_003 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC103_004 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC104_005 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC105_006 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC106_007 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC107_008 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC108_009 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC109_010 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC110_011 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC111_012 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC112_013 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC113_014 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC114_015 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC115_016 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC116_017 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC117_018 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC118_019 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC119_020 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC120_021 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC121_022 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC122_023 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC123_024 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC124_025 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC125_026 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - HC126_027 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - K1_033 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - K10_042 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - K2_034 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - K3_035 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - K4_036 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - K5_037 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - K6_038 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - K7_039 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - K8_040 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - K9_041 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - M1_028 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - M2_029 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - M3_030 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - M4_031 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - M5_032 Treatment Group:Control SUBJECT_SAMPLE_FACTORS - 1116_047 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1149_048 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1167_049 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1181_050 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1317_102 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1506_051 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1593_052 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1639_053 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1658_054 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1715_055 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1749_056 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1776_057 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1779_058 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1780_059 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1783_060 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1784_061 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1808_062 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1816_063 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1843_064 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1844_065 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1864_066 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1866_067 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1868_068 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1888_103 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1910_069 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1918_070 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1982_071 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1986_072 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 1998_073 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2001_074 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2024_075 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 205_043 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2051_076 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2055_077 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2065_078 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 207_044 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2086_079 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2123_080 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2124_081 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2210_082 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2243_083 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2245_084 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2251_085 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2259_086 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2275_087 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2291_088 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2301_089 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2309_090 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2354_091 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2407_092 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2415_093 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2438_094 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2452_095 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2481_096 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2486_097 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2506_098 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2508_099 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 2534_100 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 942_045 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 970_101 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - 972_046 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - WD100_104 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - WD101_105 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - WD102_106 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - WD103_107 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - WD104_108 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - WD105_109 Treatment Group:Wilson Disease SUBJECT_SAMPLE_FACTORS - WD106_110 Treatment Group:Wilson Disease #COLLECTION CO:COLLECTION_SUMMARY Plasma samples from patients with WD and healthy subjects were obtained from the CO:COLLECTION_SUMMARY Institute of Neurology and Psychiatry in Warsaw. Subjects fasted for 8 hours CO:COLLECTION_SUMMARY prior to sampling. Plasma samples were de-identified, shipped to the University CO:COLLECTION_SUMMARY of California, Davis and stored at -80°C until further analysis. CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY All samples were removed from -80°C and allowed to thaw on ice. Of the 100-250 SP:SAMPLEPREP_SUMMARY uL of plasma shipped to the facility for analysis, 30 µL of plasma was pipetted SP:SAMPLEPREP_SUMMARY into a new 1.5 mL Eppendorf tube. 1 mL of 3:3:2 acetonitrile:isopropanol:water SP:SAMPLEPREP_SUMMARY was added to each sample. Samples were vortexed for 10 seconds using a SP:SAMPLEPREP_SUMMARY MiniVortexer. Samples were then shaken on an Orbital Mixing Chilling/Heating SP:SAMPLEPREP_SUMMARY Plate for 5 minutes at 4°C. Samples were centrifuged for 2 minutes at 14,000 SP:SAMPLEPREP_SUMMARY rcf used the centrifuge Eppendorf 5415 D. Two 475 µL aliquots were removed from SP:SAMPLEPREP_SUMMARY the supernatant. Both samples were dried to complete using Labconco Centrivap SP:SAMPLEPREP_SUMMARY cold trap. 500 µL of 50:50 acetonitrile was added to each aliquot of all SP:SAMPLEPREP_SUMMARY samples. Samples were vortexed for 10 seconds using the MiniVortexer. Samples SP:SAMPLEPREP_SUMMARY were centrifuged for 2 minutes at 14,000 rcf using the centrifuge Eppendorf 5415 SP:SAMPLEPREP_SUMMARY D. 475 µL of supernatant was removed and evaporated to dryness using the SP:SAMPLEPREP_SUMMARY Labconco Centrivap cold trap. One sample is submitted to derivitization, the SP:SAMPLEPREP_SUMMARY other sample is saved for LC-MS analysis. SP:SAMPLE_DERIVATIZATION To the dried down samples, 10 µL of a prepared methoxyamine solution was added SP:SAMPLE_DERIVATIZATION to each sample. Samples were shaken on an Orbital Mixing Chilling/Heating Plate SP:SAMPLE_DERIVATIZATION at 30°C for 1.5 hours. 91 µL of a SP:SAMPLE_DERIVATIZATION N-methyl-N-(trimethylsilyl)-trifluoroacetamide (MSTFA) and fatty-acid SP:SAMPLE_DERIVATIZATION methyl-esters (FAMES) solution was added to each sample. Samples were shaken on SP:SAMPLE_DERIVATIZATION an Orbital Mixing Chilling/Heating Plate at 37°C for 30 minutes. Contents were SP:SAMPLE_DERIVATIZATION transferred to individual glass vials with micro-inserts and capped immediately. SP:SAMPLE_DERIVATIZATION Submitted to GC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Leco Pegasus III GC TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Height MS_METABOLITE_DATA_START Samples HC100_001 HC101_002 HC102_003 HC103_004 HC104_005 HC105_006 HC106_007 HC107_008 HC108_009 HC109_010 HC110_011 HC111_012 HC112_013 HC113_014 HC114_015 HC115_016 HC116_017 HC117_018 HC118_019 HC119_020 HC120_021 HC121_022 HC122_023 HC123_024 HC124_025 HC125_026 HC126_027 K1_033 K10_042 K2_034 K3_035 K4_036 K5_037 K6_038 K7_039 K8_040 K9_041 M1_028 M2_029 M3_030 M4_031 M5_032 1116_047 1149_048 1167_049 1181_050 1317_102 1506_051 1593_052 1639_053 1658_054 1715_055 1749_056 1776_057 1779_058 1780_059 1783_060 1784_061 1808_062 1816_063 1843_064 1844_065 1864_066 1866_067 1868_068 1888_103 1910_069 1918_070 1982_071 1986_072 1998_073 2001_074 2024_075 205_043 2051_076 2055_077 2065_078 207_044 2086_079 2123_080 2124_081 2210_082 2243_083 2245_084 2251_085 2259_086 2275_087 2291_088 2301_089 2309_090 2354_091 2407_092 2415_093 2438_094 2452_095 2481_096 2486_097 2506_098 2508_099 2534_100 942_045 970_101 972_046 WD100_104 WD101_105 WD102_106 WD103_107 WD104_108 WD105_109 WD106_110 Factors Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Control Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease Treatment Group:Wilson Disease xanthine 117 120 92 49 32 71 75 124 136 216 90 191 95 66 83 102 104 101 62 101 84 58 64 137 108 117 70 350 343 519 271 282 266 312 273 196 133 236 401 223 341 222 359 450 206 184 301 275 194 172 187 1146 208 338 163 255 331 325 853 434 317 258 265 146 623 334 864 276 369 288 349 210 492 394 661 987 590 277 645 271 605 634 161 469 276 433 1642 403 305 496 580 743 290 1010 320 319 547 224 536 412 310 485 290 190 136 57 226 111 212 86 valine 115830 176587 183767 150315 194173 235266 211294 160478 232590 202902 200993 98636 217679 210486 196680 237657 89964 251552 187887 200414 163012 210840 182627 150467 103124 188637 165528 206023 209279 212708 200451 226230 173765 262328 171630 202484 169920 263241 273431 288496 220806 229801 188146 158623 178864 183395 122727 171190 262733 158090 145716 222385 159884 162280 130226 157756 167089 165133 190237 119145 182968 173214 149409 163560 173448 149485 212849 152152 194901 182117 183655 128756 194292 203767 200110 160774 125168 139094 218999 194712 217778 254609 191682 283376 239408 173975 190591 171125 183258 193136 163024 180612 133045 150963 124937 194185 218348 207146 173524 165768 151465 192726 150470 125286 121896 198966 161344 243824 235361 171492 uridine 628 816 881 892 404 595 679 1287 487 502 673 549 1104 398 781 465 1283 595 329 505 469 562 429 466 733 635 530 446 1209 1738 890 1074 1506 1305 2621 1071 519 1240 932 1022 577 1524 916 355 892 516 478 1005 601 288 1526 1532 291 1128 267 224 376 447 225 383 692 832 406 272 1383 1589 902 666 1099 735 934 1085 1033 1306 1035 1190 979 292 1021 549 498 617 1007 1141 666 897 495 1361 1152 508 1273 1029 91 845 212 412 602 212 1323 875 628 492 1568 392 283 303 866 307 849 325 uric acid 22184 15373 769 6132 40093 2153 16811 25941 36492 44872 16847 28737 23326 27377 25135 68953 4030 43534 33563 34786 31803 22086 61096 60962 42281 17128 39434 41335 28721 37855 17325 39283 25982 27329 34171 34274 12424 33478 24578 37985 69363 25700 18546 43158 9656 23554 35115 13243 18152 12456 6186 27768 21721 24759 28019 21329 12809 47740 51669 43267 13537 30377 6870 9005 19188 17586 33193 18154 24453 22515 17009 8506 25073 11940 24204 43397 10891 22087 35543 13137 57059 27471 9858 15990 54005 30357 35806 21607 15393 35311 29289 53345 9538 40599 10177 20945 75462 16690 18913 24448 31340 50782 18499 24628 25421 6328 25497 43768 29857 9114 urea 680616 427107 598390 649468 486971 854769 750396 722850 621533 564041 734696 609579 383946 610625 630071 617914 829980 603965 494053 670214 650595 624359 582196 599132 705798 819672 685151 438111 438636 489371 384846 440810 531310 618972 652157 613149 594335 431854 562290 606281 332401 472939 477817 422457 564240 627744 402954 440579 611427 351512 451374 513014 294967 495811 400983 516977 426929 335178 381664 600817 380878 648135 580382 348243 667566 459704 459265 443056 599829 637253 596953 601974 580254 461861 550865 460059 326110 446497 443199 447892 480213 558184 458748 550376 361430 609502 681284 455196 386922 506942 483338 379790 290707 359073 469392 444573 406339 479247 516577 373265 507338 348033 374663 528022 504084 681359 626170 604056 577373 734161 tyrosine 58978 45021 56158 5264 57158 52036 44780 17571 62296 47265 15793 62060 59166 60909 41069 44384 36765 68748 61397 44605 23891 49429 56615 50878 38345 31335 57508 64079 47957 71490 69028 64920 48804 61993 59142 53241 103510 66952 87414 67197 86261 62323 117567 50567 91000 100545 36230 136272 97152 184347 175558 87565 67300 52537 230902 144509 180437 42854 65467 93888 107967 58134 186554 221421 68975 49701 84391 123475 112540 91869 73640 103551 105996 77041 89086 86522 63807 77852 79806 100476 85875 105252 97957 101807 85310 93785 55360 87802 86984 123901 72925 68847 148617 76282 132917 92322 73526 157082 81814 116715 98142 71213 69332 61159 142350 59651 67881 103859 45201 77028 tryptophan 35109 675 36501 740 11355 669 371 322 48054 4943 629 18843 410 34593 3355 19668 830 4397 29921 331 812 820 49051 20847 705 814 10021 86838 45008 72772 47667 80029 67675 80020 54302 67650 55756 76430 85116 61400 85042 61941 83084 59241 52327 64361 34764 61240 61773 90624 20927 64886 48690 59403 119109 90252 98177 52971 90902 92145 66692 50082 48460 73877 39626 46378 81519 57524 60632 70576 42292 63184 67187 63586 60347 73974 17820 62863 62335 63247 88442 103976 47792 70354 83742 56506 78641 61518 44095 93493 48797 75893 51903 59055 35928 67663 79380 115405 69955 56269 77642 90537 52637 547 51324 9238 1840 65266 16600 1661 trans-4-hydroxyproline 2517 3886 4446 3303 6400 4203 3866 6873 3970 2315 3448 3931 2739 6549 3623 2588 2672 1143 2681 5065 3305 2902 2229 3678 5109 3295 5127 3488 3445 2301 5674 2710 3391 2279 4725 2012 3721 4955 2419 5152 1666 1593 5267 2130 5394 1366 2517 11147 2875 4388 4735 1106 1152 3474 7942 5190 4771 1655 3201 3876 3827 3060 4577 4888 1631 3136 1934 3791 2491 2128 3535 3832 4623 3610 1648 2420 8252 2407 1896 5129 4664 2262 2315 767 3630 3063 2871 3448 2161 2534 2253 3416 7320 2035 8566 2640 8498 5762 3753 3309 1534 2247 1918 4092 3972 3213 3159 1617 4410 1342 tocopherol gamma- 1026 1147 1205 2796 1055 393 779 1494 814 1355 842 1506 997 558 857 1796 1355 919 599 824 644 369 601 552 1115 460 523 279 405 506 668 742 172 476 855 577 520 379 424 432 379 413 349 230 286 311 720 371 236 362 162 340 248 554 195 300 514 425 523 809 472 346 477 179 264 262 149 336 180 473 240 266 454 375 441 244 310 260 496 328 426 426 472 219 540 275 826 207 406 320 449 663 350 320 686 301 338 510 542 302 405 310 211 2122 1425 1859 1037 686 3807 780 tocopherol alpha- 9250 6316 9973 7572 5122 10157 3737 4735 4455 2175 5655 12663 6730 4812 7141 10011 5436 5948 4491 6256 8470 3832 4463 26937 6177 6436 7208 4214 5233 4817 5153 6456 14258 4232 5512 4832 5346 3289 4641 4606 6721 2648 3536 4025 2138 2589 9131 1864 1968 3315 1744 5000 5396 9252 2408 5816 6333 6544 6342 9595 7820 5148 2520 1552 3431 2698 3520 3871 3598 4476 2866 4268 4663 4830 3466 5958 6375 4007 3591 3126 6117 4956 7438 5903 2199 1878 5817 4417 5304 9362 4809 6952 1161 7255 9920 6053 6870 6330 7178 4660 6378 7655 4275 4340 4895 6112 10459 5843 11328 4982 threonine 14924 20416 17606 7779 16165 22911 27232 16978 22674 26101 9127 16513 16023 28092 15422 20731 7238 26662 16974 20155 22639 29732 22011 17782 11239 15270 14631 31378 27903 18645 31665 25137 25052 20636 5876 16646 20518 25023 21383 21981 21439 21614 16863 25267 23325 19877 13618 21058 22090 28865 24301 19470 26766 20380 23891 23446 30218 11831 10446 16227 28816 13882 22888 28264 14821 16143 17038 26160 16687 19359 16270 15458 17932 16412 20642 10422 18407 19251 23372 20365 19996 21854 33212 20001 19375 14595 8983 16551 25753 18116 19355 15356 29198 15468 20077 22444 26398 37061 18821 19469 24381 21912 15921 18464 23114 23002 4955 23519 22506 22108 threonic acid 7258 6507 1236 6873 2844 4419 4425 6841 3902 2025 2262 5516 1770 6196 4615 5114 4222 5718 1686 5716 5180 3783 2698 5527 3212 2848 4883 16479 6965 7814 6340 11910 7942 9529 11296 8295 7466 6236 5161 4938 3988 9290 911 2587 1417 483 1520 997 1670 1028 609 3366 1979 411 3193 2965 2942 1392 1918 353 1199 561 910 233 1316 1126 1408 2832 3632 4146 2894 2149 3096 1854 4966 3072 1443 4972 4633 1912 2260 2394 3260 1619 1834 1537 4143 2566 1393 4158 3693 2723 1755 3767 477 3952 531 583 3167 2276 1031 2266 2960 6312 724 1182 3180 4874 2005 1835 taurine 41 101 58 57 583 109 332 71 282 285 51 320 109 642 53 433 48 831 77 473 521 204 1281 564 877 227 397 3841 4700 2504 2011 2400 1701 4269 4628 4047 4247 3313 5837 6079 337 612 2523 4786 5439 3756 3890 4488 4736 1710 299 4012 707 3875 554 4257 1498 4536 1438 896 3414 4709 1973 2259 6272 1315 4502 3532 3689 6566 4598 1942 2447 241 3925 4237 1028 3892 5522 3242 2198 3458 830 5910 4050 1670 3613 1694 1762 2873 3735 3478 2336 4629 5052 4187 6282 2235 3297 1618 2657 4066 3915 70 1179 341 132 517 8993 1610 sucrose 135 372 497 166 398 133 168 356 270 220 260 173 53 426 193 45 268 74 282 842 147 115 222 99 195 366 372 89 1188 45 175 125 180 64 96 144 146 352 130 172 110 1065 317 237 192 1392 489 121 504 169 415 701 86 547 832 184 104 145 198 245 66 237 96 398 255 211 227 165 405 178 411 222 284 56 315 4326 106 62 198 279 115 254 114 112 749 176 115 188 253 661 183 541 209 162 131 137 173 97 81 90 185 183 41 331 148 343 170 75 144 309 succinic acid 1039 679 971 827 489 715 1169 890 838 577 826 1002 750 548 711 718 796 810 498 610 697 548 507 546 557 1108 742 1192 1000 1379 1061 432 1354 659 1421 1094 534 997 897 929 480 812 857 814 1053 994 1034 1221 1101 931 1146 1670 856 1128 1333 1539 949 818 162 925 1274 896 970 494 996 738 981 2000 678 1469 965 567 1387 689 1069 831 1994 869 1463 758 1222 500 968 1256 1391 351 1061 971 1026 2023 499 1820 1134 1838 1807 1847 1709 735 885 927 1455 1316 1570 928 621 307 793 592 1129 182 stearic acid 199636 189403 187355 248206 107292 179621 190992 197544 204670 167429 235229 197775 204384 141655 180786 161744 242574 197040 138514 167356 206001 157870 133547 149444 216653 196333 159247 100183 145099 102784 60116 135183 181382 127219 163188 139811 116341 132015 81303 172472 101224 128824 101477 115967 161252 121766 103863 128264 117280 100748 144354 123835 126297 119638 50583 91361 86945 91976 115243 107331 75316 135127 124858 59061 147706 186392 135368 114296 171336 159190 106427 222964 101750 136804 142488 131802 130738 126042 103250 144470 98154 141867 134210 94291 79965 121435 147885 131149 113986 136482 170870 108667 68627 63574 82598 76333 83469 70196 89203 102540 170999 98312 114146 177512 117573 157385 243438 119156 105663 205146 sorbitol 1056 1033 1053 1012 1133 2414 1037 1185 822 722 924 743 753 720 802 1274 1026 757 706 1017 1111 1100 667 737 1180 1086 934 934 689 1169 882 629 814 625 970 826 985 1230 544 769 718 729 4072 7145 5072 3089 5865 6670 2122 6171 4918 6018 4278 7031 9451 5305 6013 4437 4109 8341 4514 3917 5261 3945 5174 7332 6223 7453 4903 1658 6019 6528 4566 1976 5124 6531 6220 2190 6217 5064 7607 4629 6761 5970 7505 4807 8170 5819 7213 7875 3141 5050 6399 4781 7343 6100 6721 5231 7543 7309 7425 908 7756 1384 1166 1384 589 593 1418 988 shikimic acid 638 864 638 2571 617 1117 855 1419 1285 1879 5800 2778 3126 1104 1808 726 1351 1428 1499 1846 1382 1698 854 1284 1235 2310 1854 2562 1222 2240 1253 2412 1763 2776 2386 3632 2224 1541 2068 2827 1605 1954 755 1673 1035 839 3176 1070 628 722 1059 1480 1565 2714 1203 826 2310 2014 3140 3969 2265 4672 3873 1418 3337 1568 3435 3462 5347 3578 3442 4465 3026 1217 4119 4334 1645 1513 9162 3596 5474 5408 4163 2799 4937 2136 6302 3311 4196 2998 2924 3871 1660 3777 1356 3708 2014 2023 3152 2257 477 2987 812 1237 790 1454 1566 1753 1381 1315 serine 64262 48606 38240 23123 49721 22391 48956 12643 38318 37386 24099 31552 20768 41301 20205 33662 20260 47444 42478 29388 18092 44251 30368 24239 24394 33755 20609 40505 58448 56593 55357 46662 39125 40403 33726 53107 59028 37188 53593 39658 37282 48863 50422 52783 59016 46821 54986 57319 51495 56920 35325 56439 45026 34844 58681 53894 58092 40474 45649 62417 67579 44586 39698 69095 46722 75218 54301 51910 49973 47616 54085 45836 46841 57264 46932 57736 46074 70371 48750 40310 49220 46883 44635 56299 56750 46393 46404 51982 48547 50580 53410 50259 40208 55484 40955 53671 44715 49772 48413 57193 65526 49377 54616 21479 39504 45833 11713 39499 30150 28673 salicylic acid 290 390 390 1425 1233 22403 1149 738 228 108 360 123 242 108 357 374 181 304 74 170 178 1098 235 192 1389 183 212 209 224 214 78557 226 315 214 1242 380 308 163 921 215 145 129 77 129 150 157 185 132 147 182 1152 349 117 202 268 562 137 119 159 250 132 175 246 177 435 199 96 200 200 253 1247 162 83 102 262 148 141 218 160 341 177 180 1294 155 114 269 165 1472 182 134 137 209 51 134 272 191 130 126 97 190 139 80 108 180 136 287 117 278 171 279 ribose 320 259 213 513 243 320 190 305 351 208 382 255 276 232 391 359 278 394 212 268 293 208 252 289 365 426 396 357 301 426 442 569 484 737 410 511 1119 346 348 394 452 417 6926 2213 565 389 468 845 440 523 588 6215 350 315 646 564 523 640 862 2255 619 483 519 935 2359 529 1797 594 724 719 536 482 624 3349 1449 691 523 171 667 510 1748 583 653 743 397 836 7038 860 1370 2195 928 1119 397 754 418 522 200 1122 526 492 447 353 389 342 284 305 301 371 297 249 ribonic acid 633 191 317 261 370 426 330 387 289 274 331 303 370 297 378 484 414 451 217 217 269 254 261 308 376 544 367 292 387 315 240 284 284 325 339 455 755 370 338 292 238 283 317 622 226 304 277 158 268 428 162 251 144 329 202 296 328 160 197 283 347 160 238 223 306 337 163 117 265 321 273 320 333 511 181 209 223 276 381 447 299 215 277 165 200 280 324 158 404 357 203 215 183 193 309 229 278 55 310 136 330 238 371 307 378 282 214 283 291 289 quinic acid 874 484 122 194 156 1521 1088 147 136 128 235 2599 304 119 166 538 193 493 366 142 144 121 126 165 199 434 218 145 614 249 282 235 1454 252 1038 126 4909 573 1408 172 183 481 515 1511 74 154 273 152 114 87 432 104 52 74 96 500 92 189 74 946 295 922 79 34 206 537 159 136 128 162 82 77 90 516 121 726 36 113 252 985 182 185 264 55 1966 152 137 120 1085 3099 77 5488 63 506 143 95 702 1085 84 88 174 71 838 123 2802 418 890 109 158 131 pyruvic acid 9579 13325 16379 14713 18424 7540 8866 7060 5977 20440 17004 9252 13043 16985 7745 9155 9907 12369 20660 11165 11606 13480 12617 10079 15889 13093 18353 5350 7062 2844 2737 5980 2693 8164 2130 1208 11622 3446 4513 7478 10046 2851 4712 6073 1099 3903 4655 6219 2631 386 1559 2126 624 2595 3382 3329 2674 11417 1665 2099 4347 2653 2844 4936 1959 7693 5103 962 810 2487 3659 3136 1560 7030 1647 5066 3109 12058 2447 6325 4525 493 6881 1339 2599 5039 5063 2739 6576 2679 3604 4083 7428 11542 2691 5111 4819 6260 4199 6814 2846 3619 4588 15167 13625 11028 12374 10433 4180 16360 pyrophosphate 244 245 421 197 124 212 331 195 298 254 633 546 339 319 347 356 385 873 192 362 315 321 498 610 390 582 537 153 324 961 926 237 464 259 90 168 764 339 35 240 223 660 153 378 320 246 375 158 161 82 100 107 72 246 228 134 90 74 54 113 39 245 114 108 306 93 161 54 156 258 60 284 100 316 291 111 41 47 326 145 57 92 52 309 96 71 132 82 97 47 62 155 91 203 231 188 761 243 159 131 424 94 264 302 317 270 274 342 3112 484 pseudo-uridine 1604 1368 92 1403 1191 628 725 784 2315 1570 1602 2934 1876 2022 1939 2682 908 2097 322 1545 1741 1003 2390 2775 1515 1680 1945 1333 1342 1926 1448 1575 1756 738 1048 1337 1470 1598 892 1972 1977 1860 6664 9545 8441 3599 7444 8718 8113 7805 7637 9728 5795 10123 14357 9753 7673 6817 7837 14610 8526 5558 7676 6520 6473 11577 11561 9994 8053 7465 9602 10849 6936 3867 7821 9959 8636 3916 10130 8708 5420 8478 10934 9035 8781 8131 12673 9658 10744 11634 4564 8034 7543 8403 9920 9255 9617 8088 10838 10552 9879 1210 8690 1444 3244 1672 2224 2560 2120 1316 propane-1,3-diol NIST 2000 1582 1706 2224 1241 1404 1893 3064 1246 1207 1504 1907 1293 1438 1492 1120 1799 1591 1112 1326 1425 1237 1311 1262 1529 1913 1676 881 1290 1135 933 861 1647 1239 1448 1620 1774 1168 865 1661 808 1152 1142 1009 1487 1213 959 1402 1321 807 1208 1547 1060 1142 1077 1028 915 3114 1109 1790 890 2065 1772 923 2026 1500 1007 1479 1637 1937 1607 1473 1231 1089 1731 1709 1027 1239 1683 1224 956 1350 1409 1375 945 1976 1325 1317 1506 1039 1300 887 736 929 1042 1024 872 823 1286 1018 1299 843 1078 1501 1164 1988 1668 1206 1250 1381 proline 58637 50897 61954 54607 98074 52521 60306 49816 51858 20923 57128 54168 46014 83610 49698 41082 62471 34474 51011 50321 50558 26960 96179 43513 53055 61860 55087 42250 37095 59729 161135 41218 58690 37462 43259 53841 50053 105644 132745 53710 49155 61898 57273 47657 61364 48824 37430 46374 89222 143879 48884 51457 31690 26987 134367 105880 110711 33463 10747 49043 37660 63946 62236 211019 72329 45710 40713 46227 61471 58246 64478 64962 70840 55370 42424 52074 36824 40786 56649 39327 79233 58659 44020 41581 81597 64246 40463 40444 42039 25906 43013 33298 205863 24686 68313 64636 67269 143555 57736 70710 42607 27981 60516 52322 69350 48947 54443 68597 54845 33557 phosphate 110496 99397 114163 78170 48190 97119 102506 97350 84070 68772 86224 105390 86894 82659 119602 76641 131593 99242 84901 83801 98427 102485 73148 84945 130364 110115 104961 7843 12852 11091 13489 17147 27979 16950 15269 14890 24367 11388 11610 13293 17971 11400 9316 17333 15583 9761 31951 13428 14678 15648 4225 24756 10506 27759 18398 21674 16622 18499 16952 24549 19941 17459 2739 8235 11294 9899 15166 17233 17781 19918 11045 17526 13812 12857 13391 18492 12068 10847 13533 15544 16828 17284 20509 14024 14208 16524 20886 9216 10634 19709 23311 19282 3655 22481 13607 21707 18217 15841 31925 15750 14873 16932 20485 60059 61399 92745 92722 59481 85157 93539 phenylalanine 26258 25022 28919 8296 29300 28176 22827 12684 30770 26132 13650 20954 19004 23574 22879 25487 16117 26369 27782 25954 19937 26953 20715 20927 19471 23320 24930 26740 33266 33808 31836 24163 24453 26516 28803 18712 30957 30104 37444 30365 24342 29537 42442 39246 42006 42994 22002 56807 52984 64299 39398 51065 31107 46802 64129 55747 60793 32495 36510 37761 44368 34159 50664 82751 42072 51086 47388 48146 50314 52669 55194 40307 51588 42531 43784 47428 43645 48357 50664 47612 47402 45737 42230 72799 53133 38970 49431 46793 50069 46722 33886 40186 61196 32678 63474 71042 45987 46271 36450 41438 36773 32039 38165 15626 36473 28418 15292 28035 20642 22909 pentadecanoic acid 11388 9913 10795 2260 9186 10628 10597 11327 8616 9236 9568 10604 2081 8432 9834 8821 11928 9757 9303 9577 11226 8995 9503 8872 11241 10271 10399 9943 1757 9460 6306 8953 5101 8314 9698 9337 8071 8047 6809 8177 9039 9246 7721 8505 7441 7765 7327 6275 5387 5860 7157 7160 6923 9694 5262 9200 6342 6576 7769 6904 4987 6406 4616 5571 4919 7449 6529 6218 5675 7121 5123 7861 4380 1693 5562 6251 6004 7966 5419 7165 6326 5458 7067 4896 5220 5484 8371 6638 7396 7118 7282 6791 5498 5082 7867 6700 6736 2697 7074 2157 8421 6766 6948 2926 13316 10435 11500 8756 8771 11522 pelargonic acid 7052 3703 4291 7172 2353 3314 5816 5488 6796 4367 5029 4961 4874 2929 5496 6079 7404 4012 4768 5100 6244 3974 3779 6697 7596 4506 3320 2054 4173 3662 4271 3952 5883 3262 4964 5325 1514 3841 2527 4031 3327 4250 3255 4097 5697 2422 7656 5965 4158 3775 5977 5329 3509 5554 3317 2936 5128 6378 5723 3571 3945 4062 3388 3651 5546 4171 4053 5313 5753 5626 6048 3987 3860 3639 4907 4809 6464 4673 3485 5172 4814 3758 4462 2473 3370 3335 3889 5288 2895 4404 6351 3903 4735 5466 7491 3686 3570 3833 4751 5699 4568 4998 2775 5538 2613 2091 5843 2625 4008 5833 parabanic acid NIST 595 3325 564 9204 358 2677 1410 7799 911 1609 5871 1602 4347 749 2569 1800 4823 1648 1171 2109 2294 1406 742 1941 2741 3146 1360 516 440 343 392 522 609 595 534 664 598 342 384 633 412 566 445 603 649 319 392 441 445 516 487 729 346 722 346 496 320 213 463 615 487 713 408 256 322 378 477 268 576 722 693 815 470 421 590 523 601 428 450 752 438 497 568 380 210 545 607 384 319 332 483 430 148 556 413 563 409 249 588 254 440 392 426 4493 978 857 3512 852 1607 2388 palmitoleic acid 422 1758 1382 3826 149 690 572 810 1325 1457 1828 1181 554 260 299 201 1528 256 1038 898 1712 160 290 737 2466 600 239 2814 743 1689 124 2678 1276 2073 1520 502 253 384 589 1308 2296 2068 614 2573 1866 2091 2655 1826 286 1704 4579 3964 4882 4484 225 2336 2114 1482 3939 1127 2691 1462 1571 297 893 1308 1058 3355 858 1973 87 1392 1180 1055 1057 1266 12529 6607 1673 143 2413 454 1290 950 799 724 220 2567 2985 1959 2921 1949 4816 2505 7388 2624 1426 249 1111 8052 3011 422 1824 6823 498 1209 1833 757 349 2799 palmitic acid 44544 63536 48887 81045 24836 47874 47320 45512 58928 51545 64093 57752 47213 33609 42861 36494 63391 45359 41945 46734 53757 42093 32585 39870 65338 47150 39423 34721 41521 35322 15733 44143 46052 45364 50108 37212 34035 31263 23252 47425 43437 36809 28375 47448 49071 37880 42564 37200 32189 34258 52015 50987 46999 51411 16058 40054 29873 37464 45558 37645 30959 42372 41358 17509 41285 48439 41436 44380 49477 47675 33717 60219 31778 36652 38813 36791 71842 53620 32978 39192 36043 41183 40208 33642 27539 37304 48613 44685 44981 45654 58791 36045 33932 28170 45601 33289 35300 23219 29865 56908 50750 31030 37394 51774 35303 48473 60277 36982 29375 69315 oxoproline 119589 138430 121799 112115 105208 128242 157936 232742 101376 95480 118609 141571 99723 123229 138954 113092 96063 123237 92221 186068 123034 185069 93214 125654 179305 117565 151959 176319 152341 149673 153238 104034 133618 107780 150771 130023 171946 146824 148914 178193 131903 209203 116849 88034 126702 128993 118791 120603 93495 121236 166403 54349 76625 86182 97995 106316 139612 94135 90930 118101 120936 97234 133944 74602 85787 142808 103507 64651 90837 88356 229765 121006 73150 135516 91168 82340 138428 106500 100700 89632 89551 75012 122332 59838 105137 76583 81096 99880 114533 87386 109381 107279 99639 78848 68246 57893 51984 90499 122693 113294 86672 95737 46751 134211 106463 140115 112477 73744 136211 94302 oxamic acid 1180 4641 1053 13793 992 2859 2943 8633 887 2385 6573 2039 5182 1194 949 2138 3010 2578 1675 3433 2549 2417 1442 2318 3054 3601 946 459 479 499 425 406 562 567 547 699 593 386 651 495 358 652 499 284 468 503 355 412 552 377 445 586 278 509 429 427 385 288 345 542 374 513 555 420 588 470 471 438 548 683 432 625 653 583 520 430 394 394 399 429 522 324 497 634 410 533 611 379 571 553 508 475 305 388 313 353 453 532 348 470 527 390 367 4897 1575 1722 3733 1267 2313 3128 oxalic acid 25221 91957 13759 238737 19200 72620 70658 199026 16141 45873 127797 51081 70342 16651 56154 34061 84000 22686 37751 50798 41722 26445 29170 42660 68127 80172 41298 1940 265 1390 1143 2201 1842 1657 2555 2185 1661 1101 1145 747 1097 1619 271 471 552 883 511 720 1377 229 866 1364 832 674 1110 967 867 685 823 1043 427 683 558 220 786 630 563 798 1139 1390 892 1328 287 816 1284 1072 499 1053 1062 936 826 927 1244 463 126 986 1790 946 538 1168 592 1216 454 1149 3288 1093 372 368 1310 765 931 455 1387 85525 32434 25358 78267 20087 33037 56965 ornithine 17496 9682 9721 1526 19402 9681 15076 7455 16482 21871 10430 20577 10324 23275 13027 22462 5479 29317 17236 20460 12202 23727 22084 13473 8335 9346 16336 24992 61832 39315 44687 27335 17383 14905 9761 24697 30456 26967 34948 21239 25153 37193 26598 18722 20071 34390 27420 25078 31512 47187 1529 22024 6663 24538 48523 35165 45618 26845 21190 15162 58944 29290 47588 34974 31849 41827 28531 44655 47821 16424 18921 29577 38872 41768 39081 37993 45108 50026 29890 33876 25937 37244 32055 39340 34254 50298 24052 37545 57237 22976 30078 31670 42308 16028 46375 27315 32103 22764 27970 46644 33891 36448 20760 13294 27110 37188 8782 16297 13870 13286 oleic acid 5215 18621 8084 24973 3194 7387 9273 8529 17293 17229 20121 15565 5193 7106 8513 6699 15872 4870 8567 10287 11151 7612 4222 6678 18200 7022 2721 12010 9517 11038 1221 15692 8204 17591 22449 6863 3872 4464 5611 2392 19046 11991 5334 18022 10071 10751 16865 9124 1717 5290 18294 22498 25380 19359 1315 11800 7355 16896 16591 10664 9627 9710 6487 1587 4916 12848 9596 13625 4342 8746 3554 9953 5498 9395 4710 6303 35810 25043 5564 5921 10586 4246 7036 11644 7272 5735 6755 10253 18106 10623 16791 9966 12251 8024 28404 12889 12771 2894 7114 30489 16770 4755 11106 17585 7845 12650 16942 8864 3516 22411 nicotinic acid 1768 10147 994 24667 788 6712 6295 19488 1541 4654 12660 3700 10672 1357 4501 4348 14429 4238 3506 7175 4632 2751 2363 4447 5306 6914 3042 38 47 61 56 40 100 75 39 66 105 90 61 70 61 104 94 73 112 98 43 82 121 64 71 83 54 70 101 45 54 56 41 80 96 64 99 59 109 60 66 168 96 54 160 255 98 61 93 93 92 59 64 89 95 94 81 52 58 126 110 86 132 61 48 61 54 86 44 65 95 74 95 96 86 81 27 13744 3094 2804 9102 958 3796 1941 N-acetylornithine 3180 2666 3214 2039 2677 2200 636 376 3131 2722 5259 6976 4410 1496 2580 3392 2821 1769 4770 1267 2351 1430 9870 5713 873 6914 6434 171 325 150 116 247 259 87 59 193 86 96 68 164 158 136 229 101 174 134 164 102 219 210 167 223 60 218 116 111 104 138 140 96 271 260 250 94 286 354 166 391 243 156 127 222 345 252 410 241 132 109 426 224 123 211 221 300 179 448 86 300 606 201 291 198 134 63 156 193 189 97 167 220 254 271 217 2077 5110 2563 4419 5921 6195 6051 n-acetylglutamate 1728 423 615 2462 1412 1465 1051 2389 1035 1884 2151 1202 1646 1023 2640 2032 902 1120 1434 2524 719 1849 1124 1463 2076 1893 2423 2121 1244 1093 941 975 1284 1065 2054 1319 1787 897 169 473 1912 2175 894 537 1528 1200 631 540 1107 514 1452 455 813 688 731 803 824 815 846 974 958 1069 1060 365 981 822 751 444 776 927 1470 999 591 1317 774 778 882 455 940 1028 602 449 1180 578 880 940 716 1039 831 414 921 726 650 750 2492 55 437 950 1022 1110 640 629 491 1412 1155 1375 2617 1007 2573 1544 myristic acid 1984 2968 1943 3794 877 2344 2736 1780 2779 2851 3643 2737 1139 1623 1375 1533 3622 1803 2383 2982 3245 1596 1169 1665 4225 1875 1595 2444 1436 3244 746 3860 2772 3787 3443 2017 3231 1664 1891 2783 2339 2898 1458 2593 3098 2277 2763 2204 1054 2245 4437 3412 3355 3803 663 5988 2464 2034 3836 2112 2483 1815 2250 895 1745 1807 2178 2645 2392 2645 1684 2809 1592 2317 1263 1784 10481 4134 1645 1358 2168 1480 2497 1763 1517 2178 1825 148 2312 2699 4474 2232 2987 2091 5873 2318 1715 2359 2059 6108 3308 1615 2629 3417 2267 2795 4124 2181 1789 5319 myo-inositol 26175 12968 13583 15781 10482 18627 16908 2272 13889 10848 16577 19845 13830 16334 22361 18041 19652 18239 12829 14806 11464 18937 10382 25825 13931 18330 18137 22623 9263 22955 15724 16611 15304 18964 24056 19016 16324 15999 20316 14351 4565 20003 16380 13555 15250 19209 13791 11400 8879 17902 15284 7335 1682 14687 18109 15485 13528 12273 12569 14694 16529 10629 15354 11537 14995 14923 13434 10241 13640 17786 10200 10957 15681 17338 9258 12819 15282 19259 16221 13069 11541 13994 9965 19749 15493 8105 15915 10662 20074 19968 16744 13162 15218 16716 12959 20503 14907 13304 24585 15607 12906 17354 21076 14321 16928 15520 21694 14678 23081 15484 methionine 4122 3914 3519 550 5808 5047 6307 2181 7863 6017 2603 2497 4153 7862 2787 5924 1086 7431 6837 5541 4608 7224 7721 3753 3762 1610 3402 5192 6258 5743 6539 5447 6657 6253 2429 5133 5494 9745 5654 2091 6013 6432 7261 5027 4147 5390 3229 10003 7838 12885 23874 6482 5695 5277 67331 8518 16112 2563 3885 1735 7548 4481 51681 81945 5931 4899 7476 9003 6413 5369 6462 3792 6415 5913 5242 4662 6993 5939 7008 8784 6004 9053 7962 8160 5737 4930 2782 5760 6571 4546 4408 4980 51727 4198 14494 5265 6472 12236 5327 5046 4977 5334 4407 3094 6043 4036 1118 7134 4261 5007 methanolphosphate 1659 1016 4678 328 295 1484 2262 207 2396 2299 2196 5945 1869 2591 1816 1603 2662 7250 1459 1415 2947 214 1681 6530 396 2212 1372 1413 3154 3230 4582 4660 4492 2627 2072 2630 5873 3279 2029 2253 7603 3467 1643 998 2829 819 16621 1478 853 2242 94 2122 2867 8903 3106 3927 5068 3209 1763 4157 6361 2923 1981 2648 3855 1759 3489 1062 1950 1994 149 2872 1499 3088 2081 2045 2928 1670 2390 2540 1694 3421 1906 2837 1659 3119 2279 442 1781 2954 5062 7499 413 8772 5340 5195 5820 6539 10547 2998 7835 5799 2117 1365 2247 1793 2620 2708 1030 1019 mannose 29075 26658 29671 30189 19252 41220 35981 30470 23107 26876 22028 28061 32452 11419 37008 21440 46780 27824 36025 48737 39484 37826 24852 25707 33953 38560 31748 23120 18662 23660 17543 28512 22551 24247 36527 32312 13716 27027 27221 24223 18222 21295 21991 24375 19848 24275 17284 25137 13715 12215 21551 15269 19471 31537 9066 19430 22003 21187 27197 27301 18046 20766 11492 9685 14815 21391 20973 20128 18584 22583 13249 19081 11843 25018 16719 17656 13449 23628 29182 11871 18713 18608 18752 25314 23250 10944 24620 20159 28059 24565 19075 20890 17000 20470 24222 19605 26051 13193 23894 20124 23683 18919 18776 32341 37140 39567 33283 26401 30550 31030 mannitol 1514 1099 994 844 1055 20642 780 760 886 719 456 2470 1444 3060 952 15551 1141 2114 2498 985 1241 1121 1332 1126 11662 1409 2067 442 1431 242 553 1787 1202 2236 1410 1683 1452 1483 2012 1830 1211 198 3047 1092 1085 7144 603 317 3102 1020 9490 1476 1055 1219 2056 745 1195 1518 929 1405 1061 499 1970 557 1202 1837 1471 3479 2752 753 1207 1090 1084 1153 1273 1377 302 1498 1134 537 1350 1426 1081 374 8460 1306 4025 1282 1985 1271 1098 1054 8055 1025 1233 547 1406 1875 1327 1177 1120 16529 2415 5029 1715 4915 783 1513 3240 880 malic acid 744 980 459 132 404 429 655 587 462 591 711 579 568 452 649 837 746 460 452 555 693 631 543 689 592 687 819 668 872 855 455 553 540 723 911 619 769 618 531 604 373 708 898 620 503 529 825 769 621 582 1121 587 486 611 976 837 596 848 308 377 1407 1531 577 704 683 763 112 640 582 237 638 675 763 458 601 2424 1505 675 522 316 177 413 925 764 531 593 501 563 312 2132 1270 658 821 1071 926 620 598 631 716 742 427 801 655 640 788 496 680 597 535 1154 maleimide 1028 718 781 756 921 721 494 496 877 485 1078 720 1154 1044 1275 432 591 914 714 601 1042 441 869 633 1208 801 888 1676 1190 1900 1944 1317 1942 2564 2472 1826 2901 1619 2080 1252 1228 1325 1369 2266 2191 1800 2230 3299 2898 538 1526 4501 653 1429 3389 1811 1057 1760 5547 1926 1223 3432 8404 719 3529 1533 3156 3158 4357 2426 7559 5054 4767 1173 3011 3194 554 2981 2036 3117 3069 5708 3615 2283 1800 32783 5489 2643 769 1622 1787 1380 384 1354 491 1535 930 1050 2072 980 933 799 1392 384 779 775 1206 843 513 863 lyxitol 4055 1972 2081 2359 2007 5547 1587 2584 2086 1471 2518 2611 2620 1872 662 4612 2621 3659 1875 2326 1941 1830 2326 2845 2244 2936 2691 2058 2144 2181 1947 1824 2101 1875 1959 1032 3391 3124 2029 2429 2113 2466 2496 2813 1801 2218 2081 1792 2383 2494 986 1871 915 1815 3445 2179 1771 1261 1568 1849 2246 1642 1457 1737 1626 2459 1510 1433 2178 2540 2609 2263 1940 3045 2345 1548 1719 1936 2307 2665 1050 1719 1806 1527 660 1548 2280 1456 3459 3147 1787 1562 1969 1472 1850 1772 3043 2378 2512 1734 2012 353 2103 2489 2975 2356 590 2542 2430 1583 lysine 10842 12484 4812 111 17613 15998 10283 3411 17112 13513 3687 14831 8217 21598 9279 22471 8038 22820 20129 17181 12437 16620 19780 15618 8354 9819 15004 25887 15362 21175 21382 28905 28343 33964 23442 38618 34509 21278 31166 28368 18820 9534 15963 9546 19364 16722 17595 24155 43359 18772 6850 27955 27772 22678 16539 16556 26471 17702 21016 27544 29567 35962 26587 22597 15172 25255 29864 24933 33172 28277 28482 22299 21293 28687 33398 24220 19809 33683 24006 26728 12190 36312 21912 37392 29567 25329 11261 31944 27277 24351 22915 18429 29485 20353 21410 11134 33370 36906 24569 21933 25799 27718 21815 5004 21580 21499 10316 21069 13632 12279 linoleic acid 1804 8209 2229 10423 924 1547 3470 3630 7416 8685 6741 2606 1747 1031 3248 1408 6768 1288 2208 4419 3879 2254 2065 2116 6212 2009 1102 2665 2102 3016 280 2480 522 4295 4361 117 940 1337 1891 740 3922 1759 1293 4512 1724 1719 4224 1809 436 936 3513 4067 2764 2036 1695 2468 851 3302 3426 1195 774 2527 969 197 1106 566 2268 1658 992 1284 370 2188 1791 1261 1290 1190 6936 4767 1231 550 2970 724 220 2530 2271 1772 2478 3057 4237 3318 4292 953 3115 2237 4279 2842 2084 804 628 5858 3662 1225 2972 6145 3244 5255 5771 2571 1585 939 leucine 86624 123614 121721 52995 120765 106207 105833 80328 126432 124849 70529 74310 96220 114475 65618 119025 67260 132902 123915 111860 82068 114940 128053 89797 71679 107576 85811 109504 134230 122427 114694 118460 106054 135348 110666 108679 139262 159900 163705 106792 129507 134710 112393 107697 120900 146854 62511 131444 183838 96450 95429 119982 88074 110336 85044 79979 103937 87740 152068 82620 121069 105863 81824 102209 112456 108268 147584 93638 135415 110968 134554 73737 138936 128811 137161 110016 82982 97057 133352 123941 126615 170853 122854 181337 138979 99490 111307 130985 110658 112749 103330 119509 103141 93934 93827 88244 116202 131085 88529 117843 115164 125375 80743 57851 86823 142533 77160 138638 136042 78288 lauric acid 4568 4416 4293 7140 2248 3734 4825 4617 4874 2969 4484 1757 4100 1794 2381 2993 5019 2464 3467 6228 5283 3467 3095 6196 7622 3867 3485 3347 3436 2854 1321 2741 3308 3456 4192 3873 5556 2676 4261 4336 1528 6183 862 3644 4744 1510 4722 3254 2347 3565 6041 3517 5637 7709 290 9029 4613 3352 7998 1865 3826 2467 3153 1720 2781 1614 2692 3890 2836 3431 2459 2090 1964 2894 1294 1573 15157 2442 1489 2416 1157 1857 3728 2024 1967 3586 494 1839 3044 5283 5016 2730 4328 2688 7030 3937 2477 3624 2859 6643 4509 1948 4637 3129 3493 3092 3297 2849 2131 4115 lactulose 748 177 401 289 249 103 264 309 223 247 272 489 350 3640 29164 1773 2858 1884 1375 1981 1998 1697 1838 1860 1856 2413 1972 2173 586 1201 558 983 416 1238 317 1405 1298 1984 1537 787 1347 1736 518 500 722 330 550 247 560 379 273 638 358 1263 1176 370 927 781 246 816 1501 3303 2228 159 672 1919 1054 235 1049 428 895 1860 775 8884 734 1442 879 1300 1023 1756 353 1660 1336 330 1726 902 734 2618 2191 503 2096 2222 467 1178 273 731 266 945 931 1548 317 1071 289 323 376 511 429 275 288 263 lactic acid 133063 122692 111681 138252 212586 53429 84093 141050 100892 129169 117613 71253 146941 108545 65698 59206 115612 91965 131197 93156 156842 72745 84883 94575 117569 102554 180638 243457 380676 289621 217257 207948 134512 190221 244887 154025 177834 150539 258120 161259 192809 219389 179181 325773 209225 246482 274789 205544 134418 103205 168520 99902 130309 194843 189549 155292 147972 589950 195074 170427 320958 151890 125230 175666 248167 267541 218268 198178 177656 203812 279792 190517 248045 203561 197738 278520 302085 289909 173326 179801 154908 137846 178833 259219 217388 187223 135058 265463 172594 137238 271149 196413 157591 402528 179772 208963 177350 114202 217992 201640 229583 311094 414399 135210 120339 81845 113206 111218 85120 136039 isothreonic acid 1409 950 556 1419 1009 1277 870 1042 835 961 1032 1283 736 1042 830 470 1706 1379 1062 1392 1142 1047 1043 1119 2324 1343 1061 1379 904 1045 733 715 866 973 1049 1136 940 978 851 1384 447 1224 274 2314 1415 1364 964 945 222 1497 1361 971 744 1367 1838 1004 896 415 1419 1211 1299 635 900 521 1057 97 890 1014 878 1451 968 774 1184 1246 949 1075 1144 188 1057 1133 999 858 928 400 1295 1099 1309 1110 1453 720 1061 1093 1364 1056 1495 1247 901 885 1777 1124 1829 524 1841 1672 1349 1268 926 1450 1275 1263 isothreitol 897 491 535 1029 637 781 685 498 551 304 397 654 135 615 218 1254 975 638 447 487 404 527 647 538 622 816 710 697 427 442 1434 363 733 525 522 690 1485 610 577 671 873 666 645 643 573 593 568 345 724 174 914 301 213 765 742 456 642 283 410 440 532 439 414 521 482 517 418 787 500 751 579 950 613 588 456 553 501 471 638 817 383 1018 881 487 458 435 485 328 902 619 703 363 455 381 509 433 530 496 688 342 340 588 686 657 635 714 254 809 521 656 isoleucine 54995 67318 48473 35520 69602 52332 64685 45537 59632 73899 42958 36842 49994 61135 53604 55183 39654 63405 60206 49353 41077 57384 65381 42666 45336 45200 46259 52678 69625 64344 62934 59415 54793 69321 53191 63680 32932 94882 74002 64923 68362 67540 59230 48755 68462 72744 32521 65735 96095 47194 65463 58087 50996 50998 46844 43317 50058 37724 70094 47209 49651 63165 67014 52908 67975 52849 66148 54069 73837 65399 74351 47402 69366 63803 68897 44263 41622 44874 63966 77331 57587 83888 65123 82079 61073 62928 55787 60673 58742 48785 47087 53575 45708 40801 45786 33458 43569 61562 48821 52670 54367 65522 45943 30839 39108 83753 40614 68956 73489 44876 isocitric acid 1193 1106 1006 1223 788 1030 749 1007 1255 1160 1250 1231 935 913 1249 1444 1666 641 793 1018 844 1055 816 858 1184 1013 1063 340 346 478 530 446 491 499 211 558 714 355 341 554 259 499 779 528 533 478 358 702 418 468 760 561 358 766 864 590 347 550 464 434 588 366 556 611 650 913 395 506 596 391 654 589 670 342 421 437 653 440 394 706 468 460 654 322 522 457 622 529 647 709 721 401 606 487 887 539 460 485 766 399 345 400 393 1375 1599 1357 1290 1151 2272 1789 indole-3-propionic acid 2119 1318 6070 562 641 2002 1650 1080 2771 738 490 1565 195 1334 5016 2990 394 3361 462 1151 1434 1478 1596 5402 154 2755 3288 2089 1573 2138 3399 2480 2821 2028 1727 2247 1442 3214 1032 2304 742 5840 1215 1033 576 1378 1784 410 2410 894 291 341 419 935 281 857 1204 980 819 1191 965 282 123 469 516 1287 836 615 389 77 172 334 307 1105 80 971 280 817 1065 1735 1264 1674 1090 221 450 891 552 544 1297 1287 992 550 1009 1406 234 524 819 919 2086 839 138 3116 1051 164 79 428 578 1812 532 74 indole-3-lactate 1324 966 1505 760 909 1205 1126 973 1736 689 1729 1248 1104 1362 1505 2970 1513 1567 777 824 1098 1238 1330 1241 1237 1492 2039 1728 938 2474 904 1593 1354 1747 2780 1286 1285 2443 1375 1438 1984 1531 1890 1197 749 1113 656 776 1168 1243 295 796 418 1473 4731 1576 1606 1471 1366 1233 1634 713 912 1179 905 1313 738 694 905 1400 700 688 1156 1139 1230 1043 285 695 1089 929 975 1101 663 1410 1198 785 1511 932 822 1788 696 774 612 739 422 1262 2835 1394 1004 1089 1336 1256 924 723 1979 1324 1189 1211 1401 1731 indole-3-acetate 1190 2188 1697 978 1240 2356 2113 1191 1845 1295 2310 1190 829 1060 1401 3673 1491 1061 688 1772 2176 1961 1451 1668 1709 2402 1607 2198 1837 2001 1477 2817 1680 1933 3619 1635 3167 1472 1325 1837 1228 1409 1405 822 896 1479 691 682 2208 1311 456 1167 392 869 2141 1048 1310 475 768 1522 869 2137 1222 1563 1054 1412 1223 198 1117 2993 957 789 700 1903 447 1057 505 1102 1566 843 1353 2895 1362 1058 1819 800 1348 1132 969 1452 1743 1051 533 1200 1242 890 3804 1733 1458 1160 1683 7003 1277 1079 1479 2476 1352 1223 2015 2387 hypoxanthine 122 512 139 110 218 380 278 258 633 707 763 709 544 203 468 179 260 440 355 617 478 378 610 436 594 628 277 5177 4396 6321 4500 2710 2383 3410 3531 2168 2716 3307 6050 1717 2121 2920 6159 4761 1099 771 3050 1883 969 602 1860 4367 623 3186 998 1196 2307 1936 3518 1686 3781 1744 1222 1097 6976 2936 2697 6285 3233 2931 2787 2224 3868 5573 3428 1561 2578 1298 1804 1092 3083 2043 1134 4946 815 154 5553 4304 2817 2833 5101 868 1738 3856 2092 314 1692 1171 3495 2016 2524 3929 2500 290 390 396 193 106 659 1206 hydroxylamine 24504 53066 27614 50667 16216 57645 34482 45866 28835 54120 61012 89189 68925 28664 72046 44829 128851 43511 47705 61887 71675 57640 43867 69271 60431 58359 56322 87078 75745 57115 50139 95975 120106 54615 97801 143767 144584 58192 37160 143311 55934 79604 96318 29902 263018 218701 26325 161407 263614 52076 270189 156898 53602 80634 79480 26698 27368 52101 48889 90083 49815 344992 399509 32868 342109 146343 108486 260282 237389 174489 124084 243441 170664 112768 191729 149476 74492 44292 194616 181140 56681 138181 106640 147532 76669 323642 110895 123764 104792 87991 65427 72041 42125 33799 26352 27922 60098 64235 43679 83929 98204 52222 89491 83502 43574 67994 82895 55960 63092 76350 hydroxycarbamate NIST 7997 28922 9357 36955 3967 26100 13068 37441 15280 23883 43872 33851 43450 15543 29798 24617 45991 33101 22398 39481 33367 23148 15229 32058 31050 33898 24747 29831 27658 17032 17682 38459 34715 12500 24621 29845 22057 7711 11241 34292 21469 36126 27202 7279 18450 28362 951 24198 27263 22913 17321 37519 23920 31724 20807 5553 8802 17236 15153 35733 19013 37594 17182 7704 15798 27515 28696 33060 25348 31343 9155 36240 31259 30897 35477 40682 29460 12061 28480 28940 20695 26197 38678 30024 22313 30677 30864 29380 33081 31071 22546 30750 8737 10933 8533 6854 20412 21718 17334 27286 30333 23180 29295 36424 15850 25560 39598 14394 25706 30869 histidine 832 1123 394 83 2383 1353 885 298 4107 1012 455 1303 931 3889 646 2443 760 1525 1797 1333 1122 1240 3009 1482 662 736 1177 8921 5236 7198 4180 4280 3287 9757 2131 6054 4921 8550 10121 4987 5811 3080 2195 12209 1437 2826 7312 3284 5644 5911 690 7364 12482 7196 15663 14269 12618 3284 9801 12711 11762 4654 5534 15136 8634 4541 7845 426 7259 5145 2325 4009 6608 4076 7246 4630 3818 13781 2068 3686 13362 5911 2021 7782 6487 3702 9450 3521 3343 12027 5666 7557 18057 7549 14267 11976 9167 15961 7542 3861 17433 9757 6931 497 3916 1738 934 6139 1152 980 hippuric acid 11070 7139 1336 914 842 1345 1716 1017 1005 266 816 1208 508 294 4089 821 2108 1641 2259 526 684 1287 1043 639 1282 3065 463 2856 1299 2523 858 1971 7466 3317 1410 664 7766 943 505 1762 500 1803 2243 1308 754 667 1757 602 1026 400 7148 475 277 549 239 1164 968 251 591 1068 1307 4981 394 605 853 929 624 615 740 411 209 875 380 2981 264 469 1142 698 1222 1111 931 1035 2581 163 446 530 863 513 2930 3119 750 370 2459 1414 292 460 2139 853 984 1228 324 653 361 320 496 1103 800 746 198 1007 hexuronic acid 1155 893 680 1070 2733 834 889 730 709 838 714 905 1499 833 1143 1035 1223 1020 932 1342 1207 864 916 1216 725 1149 770 783 774 1051 1452 817 1407 954 1085 924 1340 1436 939 1097 1408 571 2200 1393 1252 1424 2491 1443 774 1792 2829 1249 851 1081 2380 1453 911 665 276 858 651 986 1196 1429 563 694 929 1639 780 983 606 1004 786 362 1046 800 1785 1256 1096 205 1001 946 922 1515 1101 555 1557 877 1284 1495 929 854 2582 1406 2561 2240 458 1240 1458 1367 1442 1016 1435 2601 1528 3838 1480 1398 1038 922 hexitol 1587 915 404 899 655 279 1201 883 877 518 1511 948 670 253 812 746 2270 1966 745 1172 917 1130 649 1164 916 1787 967 1432 251 383 136 677 1652 1898 4181 864 1540 561 1250 861 907 422 457 567 571 820 433 284 676 1947 584 921 496 481 271 662 717 373 694 739 406 699 981 731 771 360 369 801 985 635 573 440 999 1069 266 748 879 476 947 649 286 814 701 623 640 374 1203 548 793 160 1046 724 443 1751 915 786 216 570 2043 878 517 981 2320 3659 530 666 758 485 905 497 hexadecane 8382 5592 6225 4495 2848 6895 6163 2904 3506 4202 5215 14925 4318 4175 4658 5138 7035 7670 4959 3252 6156 5611 3438 3250 9317 9772 5933 1799 9025 3862 2744 4163 2722 2433 3283 6344 6760 4409 964 6859 1465 3142 2608 1891 2592 2241 1658 3594 2771 3854 3912 5031 1928 1933 1736 3139 6809 2526 2150 3462 2104 7322 4825 2342 8479 4680 11784 5477 5239 8722 9607 14649 2745 3017 3675 3641 2691 3675 2720 5509 4632 4373 7030 5992 2740 7124 6698 6616 4127 9004 3705 1616 2248 2499 4479 1925 3165 2184 3025 2186 8415 5549 2609 5339 3955 6729 13335 7434 3702 6377 heptadecanoic acid 2542 3477 2538 4581 878 2200 2441 2694 3193 2341 3031 3094 2407 1720 2194 1902 4226 2834 2148 2761 2781 1987 1737 1487 2485 2317 1371 1745 2330 1792 819 2416 2457 2210 3359 1988 2230 1766 1232 2208 1729 1513 1448 2520 2518 2146 584 1090 1515 1193 2274 1107 2169 2365 876 2159 1386 1870 1889 2304 1162 1154 1648 1045 2037 502 2016 1772 2459 2137 1960 3359 1490 1443 2137 2114 1654 711 2541 3029 1943 2112 2254 1680 1350 1749 2137 2474 2272 2072 2629 1968 1295 1578 897 1523 885 1572 1721 2526 2600 1800 1459 2190 2111 3466 3561 1736 1325 3935 glycolic acid 1832 1333 1701 1881 788 1561 2353 1555 1408 1450 2096 1742 1202 1095 1065 1266 2425 1312 1003 306 1255 961 1118 1138 1488 1625 1721 1195 1062 998 1442 1158 1362 473 1356 1738 1630 1450 624 1061 689 1175 1355 767 1143 979 1286 2024 1464 1352 1846 1143 950 1121 2015 1727 1724 1119 1264 1150 1218 1624 1120 1379 1333 1781 662 1741 1517 1160 1655 1647 1730 1532 1050 1622 692 723 988 1668 1131 983 1171 762 980 1455 634 1516 904 1129 1086 1352 1669 978 1948 1147 1046 861 1264 1012 1258 1061 533 2519 1744 1844 793 1304 1399 1927 glycine 108638 61977 109375 46779 90127 108390 130696 61942 50756 47665 84493 46818 78900 104938 61650 40163 48935 76648 40716 58627 50648 86067 92486 48319 48070 79977 59768 59294 43525 60630 52015 38279 43758 53667 34984 74484 75069 38282 42278 40922 30559 46947 42701 76511 73893 53667 146566 51131 61698 47944 62304 52060 43313 48699 59974 102063 84523 38368 45266 41538 71277 65116 72355 48080 71906 53173 40308 62494 55557 46233 78137 50458 52735 55615 51618 53461 48517 61812 60834 47933 49113 44330 58139 57312 57413 67121 51248 45869 48683 44012 55556 43028 56480 72667 81237 99225 48283 40894 63585 45724 42718 37236 51219 80672 47706 78319 48136 53229 94017 67755 glycerol-alpha-phosphate 240 99 444 150 112 396 106 51 169 170 131 364 215 103 348 165 245 266 244 99 228 163 153 454 198 153 340 412 570 384 390 459 357 414 264 310 263 181 591 274 90 277 205 378 170 61 449 67 116 193 73 141 209 300 114 199 166 217 299 393 206 204 189 122 129 292 193 119 147 143 105 167 207 504 114 437 276 261 116 147 310 344 184 83 22 231 370 135 218 402 416 317 77 352 97 109 288 203 363 199 303 348 288 85 108 203 150 139 756 201 glycerol 34164 60178 40979 96663 18228 28062 39268 40851 70457 83451 67310 51699 40597 16833 44103 29528 50103 18639 46741 48641 66081 36742 17283 21907 58650 43195 14719 45139 45186 48303 15970 51525 42727 46466 51493 36480 35807 22190 24539 35322 53103 53430 28762 75867 74922 55634 46134 48782 36487 57096 58884 88528 473454 9903 31725 104523 2601 50237 75749 59586 62611 66203 44676 45989 56287 32780 47063 55604 38533 107508 55376 50045 81284 31653 62986 50843 147873 115575 62202 63605 61030 55014 52811 31882 45162 71609 56455 42633 82006 49679 70108 52378 50537 52536 88100 72680 41083 40060 29685 85303 50995 22644 61804 134762 41861 66153 66452 36753 28738 77243 glyceric acid 4428 4682 2517 3383 2493 3339 2605 4012 3224 2254 2315 3929 3006 3469 3309 2573 3794 3267 2767 4176 3585 2842 2460 2163 4238 3594 3769 4175 5833 6915 6195 8834 8007 968 9000 10290 3563 5650 6286 1449 4755 7430 7449 7240 6344 10250 8897 8908 4872 9793 11345 9751 5385 6786 10500 7232 6774 4184 13927 15467 8825 4401 3733 2572 2654 2614 5701 7032 8538 9786 6130 4704 7724 7321 9090 8406 3862 13026 6172 4327 8050 7669 1445 5300 5889 5946 14433 7474 4737 11414 9438 9944 3512 10404 2924 11991 1965 3644 11659 6492 11486 11395 15283 13028 1239 4827 661 6662 5165 2032 glutamine 83241 29168 21428 1212 90185 36682 35904 2182 130409 53846 6390 56602 22043 83702 32977 77653 7774 58329 41307 39015 40453 46026 98586 48093 9515 35932 60818 46657 51945 60055 49037 56362 59626 71653 31071 82059 40887 74470 39548 44578 62936 50201 48031 46477 13203 11675 56359 4146 38657 54880 1435 23590 52743 32201 46634 65317 88073 47245 58028 65959 41087 42745 71861 40213 30585 44265 28114 8624 32355 19860 11155 54088 18797 38871 19960 33403 33854 60270 17793 28819 41500 44067 35365 8951 28083 37396 55188 34083 43923 29134 32947 27618 67283 21922 30566 28137 8571 59679 44340 35121 20672 20572 7934 19908 91899 68528 25257 76048 43266 38368 glutamic acid 5753 3065 6575 3531 14473 3096 3973 4670 4690 3233 2218 3504 4445 8270 5002 3317 1797 6840 3642 5053 4113 5251 8789 4847 7355 4199 5216 3995 20793 15089 8113 4892 4744 5459 4612 4640 10102 6436 23483 5307 3327 5422 29908 23829 47185 42960 33082 70618 31850 91150 39892 36101 43094 37381 40130 65037 35480 20604 26027 26242 39615 24464 25843 90460 18523 34620 22933 121333 51047 43883 27723 22945 66579 27930 59033 30857 53793 18461 60791 19604 36407 56385 28993 61528 57754 18324 17394 44087 38140 57399 22281 42448 49861 34700 111893 93650 83428 29656 26570 33561 59786 49793 86808 11505 5681 7924 5184 13362 22966 5174 glucose 475693 440727 509318 446132 449908 507109 415121 475391 367191 398561 378392 468542 383708 365098 429890 407122 489075 431678 426228 449054 502191 443717 483420 420913 530930 498098 521287 411137 213850 382495 272013 325658 344182 304057 405257 383836 353019 359660 288524 331422 374566 352029 332267 315274 233672 309727 287273 255887 212132 237973 248992 284980 235473 378716 234543 291138 240173 258969 268692 310161 185465 217027 164398 255463 192342 258957 262902 233811 198255 251103 189928 246214 169456 324428 214647 214039 144093 296335 219094 334731 241427 222120 243331 194486 237557 268938 359385 248218 256286 310408 231189 284019 208050 212559 239666 214236 305019 282134 299691 342190 342162 307440 253058 452515 597464 430956 445408 364388 397503 416441 gluconic acid 700 344 494 430 348 417 387 483 394 327 441 529 331 460 459 367 655 629 290 555 450 297 132 298 492 668 483 206 256 226 472 350 264 418 303 518 704 314 360 256 297 481 454 333 301 367 483 166 292 556 164 328 262 259 392 237 268 259 334 469 394 212 234 200 317 550 210 355 307 325 353 255 268 349 301 274 119 299 344 275 327 359 309 320 288 142 470 322 383 321 258 241 122 73 277 419 175 324 524 262 212 225 335 398 546 485 429 388 703 376 fucose 427 262 455 310 189 987 106 264 289 244 313 195 36 248 290 214 460 250 77 452 182 373 297 128 338 279 274 243 321 300 336 439 102 361 221 270 238 544 274 298 204 380 385 214 240 276 96 488 368 640 816 164 182 670 585 282 351 433 178 445 555 149 156 297 235 420 257 341 445 633 260 413 315 381 136 275 337 312 243 283 219 364 308 288 279 197 172 269 257 228 391 155 247 164 629 91 174 168 422 363 174 183 111 667 408 320 398 282 217 570 ethanolamine 5492 7010 3727 4502 2832 5340 5660 4245 5188 6797 5447 6779 6197 4080 6439 6595 6524 7443 6037 5686 4106 4737 3953 6653 5850 5718 6120 7645 9959 8299 6148 6350 8358 4410 3829 6856 4186 7110 7513 7214 7094 9439 12773 6839 12230 9569 6110 12910 11563 18049 18195 14438 11496 13619 22642 7448 12200 8179 7561 9269 14311 9829 16231 18354 13867 11594 14014 13900 14945 12733 12902 11127 19703 12971 14172 12193 18392 10299 10789 11919 9893 13680 11935 10587 14423 9710 10301 12943 12803 8468 14200 12676 27687 9468 8865 5674 7260 10197 10212 11490 10282 9550 12077 10454 9501 5340 5901 5282 6697 6679 epsilon-caprolactam 1262 2327 937 1390 914 2676 1228 658 2088 1098 3088 870 3029 2700 1419 1557 819 1539 1704 1601 4555 2619 1929 1941 1627 2955 1744 1376 1903 853 995 1360 2645 1714 721 1674 669 2133 1411 2529 849 1438 1123 1222 1727 657 1305 1272 1503 789 1042 2000 1462 1946 1027 1279 1839 901 668 916 1304 1606 1939 1408 3612 1148 2054 1708 2623 4325 1774 1551 1611 741 1867 997 1350 1168 2827 2784 1521 4123 2386 2310 1793 1592 1717 1240 2008 1938 2663 1683 1264 1064 1190 2051 1376 1539 1944 862 1143 1459 625 621 510 1517 1101 937 1414 1876 cystine 168 268 243 427 90 189 172 349 196 167 248 145 162 181 178 106 177 175 201 172 196 135 154 182 218 187 136 8387 1799 1609 1225 5234 1665 2078 809 1979 1126 1797 862 1928 10276 1071 3247 2576 206 117 5436 253 245 1403 1864 420 3016 2471 1752 1844 12970 755 3208 4410 973 374 2213 2870 351 945 2790 715 525 421 646 636 768 2930 594 966 4193 9698 551 578 3807 1335 323 757 1108 508 3924 739 2541 3432 843 800 37704 669 29380 1327 3668 8074 3199 1747 2998 3202 418 233 15763 124 274 420 244 255 cysteine 1543 466 801 180 3201 1569 1267 176 3190 3273 1362 640 3200 6715 858 3637 450 5845 2098 3748 2675 6611 6735 1890 2677 3835 1607 2485 3067 2231 1670 2103 2676 2786 393 2020 1703 3604 1749 474 2802 2327 787 932 282 311 1587 522 537 539 158 526 708 989 652 1044 899 2279 563 594 913 298 1555 311 371 2246 185 407 497 321 318 475 655 984 945 792 694 1269 444 440 1246 859 940 555 497 551 814 547 1019 496 503 852 973 1310 997 1086 1081 1888 1068 611 498 1280 604 1674 1082 4798 568 2322 1935 1749 creatinine 1484 695 6140 262 6744 884 1663 390 3514 1824 607 1307 638 4373 1275 2035 638 1865 2133 1128 1171 2267 3531 1847 1494 1015 2486 4013 5455 4950 3701 4129 3941 7214 5307 5223 5580 4480 4288 3052 4892 3662 3870 8200 1874 1476 6244 2356 2046 3044 332 5463 3831 5502 5571 4139 4157 3205 6766 7916 5469 5677 1919 2495 5057 3414 4763 2324 3741 3634 5249 4232 4285 3784 5069 3705 2805 4935 3590 5602 9769 6386 4678 8196 6233 4075 7227 5165 6373 6330 7289 4665 4638 5826 2772 5297 4677 3820 5177 2070 3954 5504 705 364 2000 3435 624 2514 881 1071 conduritol-beta-epoxide 5236 583 492 680 774 1259 1229 790 1077 483 1427 1412 548 2172 814 1073 2510 2037 850 875 694 1388 611 1386 648 1456 732 3931 1150 1596 604 1642 1445 1478 3395 12636 1670 874 3004 582 384 869 517 972 648 1560 452 345 1390 1791 1204 549 300 490 851 455 507 427 619 1012 551 606 1445 513 2040 448 438 617 1102 3600 460 987 692 1190 560 711 819 1256 1514 603 683 1443 455 861 457 391 2847 448 2280 1762 686 718 635 1914 3710 6315 356 683 6241 654 481 2455 6994 2836 618 629 1638 722 771 408 citrulline 387 180 231 170 369 269 210 213 404 493 219 457 370 370 241 422 232 618 404 412 413 420 433 331 310 288 315 489 885 351 315 432 554 466 504 687 671 604 395 2784 362 423 743 457 963 1140 402 3048 966 1118 1112 727 655 414 568 321 571 347 356 961 249 1643 1933 551 500 1104 498 710 1130 3190 521 936 391 494 1833 760 353 604 1002 1335 654 1751 575 446 854 1330 840 799 1204 462 571 387 769 246 506 329 342 542 293 360 750 506 586 179 503 374 292 501 344 405 citric acid 63770 78891 64330 70133 42644 59657 73191 53117 86628 68991 78180 73244 51861 51904 69210 86383 106744 50147 43921 57238 44790 80163 37650 51792 59059 66797 64845 25467 24277 31119 37652 37323 36411 32816 30258 35635 31580 23793 17224 34290 18978 33047 44948 35639 23984 21875 21051 40136 24380 37168 51091 31762 20588 45631 48716 37182 39987 26157 25245 29699 37266 26807 39099 37266 33033 57151 23359 40224 33522 20344 42255 44342 37476 20225 24910 22349 38329 33499 19722 34878 23206 26306 39461 13053 30623 16420 34453 27471 46854 40949 46566 25821 38977 23508 50593 34472 24381 26455 45707 28742 21451 20364 20650 79843 83185 65780 85081 49761 64561 85242 cholesterol 151390 142099 182622 186664 110924 155754 141623 168449 164043 155050 182673 372122 227867 133766 292748 280474 196579 163059 191068 165201 230234 116191 148847 395577 186744 191587 218731 110211 161837 108714 147240 182217 288489 148592 156508 161630 151738 128940 140156 160313 250093 124171 127484 168866 88339 103840 394327 87001 65655 184327 144560 188510 217388 326768 180424 240044 240061 211540 257212 355233 272941 187929 105679 115716 115720 100996 173272 185180 140234 172509 136754 177279 166539 156224 160665 201563 302735 143296 144594 134284 187910 157599 231032 156376 131096 134223 224643 166702 207349 277637 268411 252269 171348 286182 357534 261644 236936 233988 319634 213171 179573 271740 157570 153041 137523 165297 183315 128331 200479 156256 capric acid 726 1041 628 810 365 483 1081 296 1034 718 704 360 528 381 687 609 931 734 468 691 829 428 407 429 892 578 642 603 522 531 532 242 724 728 827 682 2251 469 499 625 99 570 436 699 715 562 781 822 479 535 220 734 781 928 356 1691 865 780 770 528 676 486 606 245 623 452 583 228 716 629 641 804 528 255 492 446 1193 732 466 389 517 547 531 406 433 508 630 649 359 644 891 330 675 532 812 467 307 1312 570 1116 673 817 357 902 623 641 903 445 506 751 beta-alanine 11140 10367 12954 7375 9495 10660 13087 7038 11820 10025 10934 10517 9388 10247 9301 9906 11066 12428 8353 11208 9826 8936 9359 9826 10485 12648 10184 7854 9486 9609 8697 9719 14533 12796 7579 10359 8308 11979 7271 10979 7323 9838 9827 9871 11588 11404 5631 10959 11282 8541 6128 13859 8295 10920 11986 9133 8689 7682 8003 11570 8899 15195 15956 7917 17439 10893 9589 10984 14310 12911 14923 16140 13502 10582 13822 11903 8943 9482 12405 13016 9441 12538 13450 7776 6673 18917 12863 10234 9499 7602 10294 8308 6954 7170 8288 10417 7736 7707 9009 8221 10453 8479 8350 10430 8655 9834 10188 9948 10274 9412 benzylalcohol 764 1959 2328 2241 971 2238 4302 1088 969 1132 1279 1577 1443 1984 2226 946 5130 1159 884 4239 2560 1920 849 1472 1486 2441 2675 2178 1350 2718 1845 4917 3768 893 7975 2572 5190 1385 288 10774 1838 1126 3593 717 5539 3996 554 1612 4388 1407 658 2393 517 2314 1744 1227 1051 1377 776 2413 613 3655 3511 536 5739 5558 3363 2235 3592 815 2863 2903 4014 4687 806 3362 1003 972 4116 3466 1206 2760 2967 4883 1007 7154 1404 2541 4200 1812 610 605 342 786 528 810 1310 3214 1263 445 615 900 2371 3128 631 3103 3102 869 1325 1398 benzoic acid 12768 11511 11708 10198 8094 11133 12882 13147 6627 9700 11403 11905 10599 9775 2816 8689 16544 11742 8368 3206 10489 9399 9131 10932 12318 12476 11069 7435 8513 9152 4753 5235 12165 9105 10951 11314 12610 9023 6576 11008 7311 8729 9103 8487 11476 6586 10804 10111 12195 7572 3328 8935 7128 10214 7136 8286 8815 3599 9667 11307 9198 13350 14357 7684 16715 12003 754 10732 14616 14349 14679 15195 13095 9027 7680 12096 9463 8375 8120 11280 9085 3382 1759 8184 8515 10527 12317 10941 10392 11183 10855 8633 7116 9074 10791 10276 8157 8337 11283 2258 9928 8081 7101 12776 7146 11495 8602 10609 12018 13092 aspartic acid 2274 1516 1744 1025 1887 1582 2262 1646 2015 1115 1611 1497 869 1997 1018 1589 1456 1431 834 2058 2006 1295 2006 1447 868 2026 1620 3146 10974 8084 5391 3806 4335 4092 2589 3489 2912 2638 9095 2852 2728 3528 13664 14341 14587 11913 9983 14044 8838 16395 10314 14222 15257 17579 13872 11746 16334 9703 9446 13779 15819 7118 11365 14148 12578 13720 12683 15773 12983 16058 13008 9214 14119 11377 9350 8638 11777 16199 12729 12715 10874 18476 13447 22015 9670 6328 9829 11547 15419 11844 11074 8870 13214 7084 14468 19613 9552 12130 11690 10811 13104 11031 11075 1551 1223 2111 982 1590 6459 1312 asparagine 5432 1001 3119 243 3585 1426 2600 536 5357 1695 1270 1736 604 3842 1695 1676 894 2778 1609 1918 1831 2834 2545 1174 694 1224 2430 2428 3597 2332 4096 2432 3598 3228 1944 3130 2383 3784 3603 2723 3286 3803 1658 2643 1563 1263 1581 1374 2001 2533 936 1951 2054 2169 2526 2784 3289 1300 3314 2176 2207 1595 2472 3155 1336 3820 1260 2238 2171 2039 1926 2403 2507 1678 2317 2250 2438 2618 1337 2332 2994 2399 2104 2443 2002 2241 2145 2650 2494 1894 2068 2012 4020 1611 2527 1909 2476 1380 1898 2192 2194 1846 1294 1021 3203 2625 784 1888 1807 1355 arachidonic acid 511 1866 1579 1239 604 1315 1076 674 2210 1177 1228 1316 721 674 831 531 1368 873 598 880 1303 715 628 1132 1315 1228 1127 1292 1711 1341 796 1642 1203 2173 3103 1524 770 1650 786 1535 1738 1929 2192 1964 1053 1541 2649 1593 888 1316 2009 1563 2687 2772 1091 1231 1070 611 3165 1926 1831 1460 1721 898 1501 1931 2648 1865 1074 2349 1323 2041 2439 849 1308 751 3015 2582 1782 1409 2468 1507 1355 947 2069 1151 1763 1553 3052 493 2530 3022 1745 569 3583 1645 1380 1136 1854 1481 2657 2103 1052 1567 917 1349 1061 1163 2015 1127 arachidic acid 2173 514 2295 3367 2463 2814 2768 3227 1679 1867 3952 1978 3028 2173 2339 879 3893 2984 1822 2482 2140 2664 2147 1118 2960 1634 3258 717 1315 876 653 1159 1411 1206 1168 1230 1112 1484 748 1116 905 1465 925 1106 1797 1194 991 1189 1170 1182 1303 969 1009 900 458 711 955 858 1018 946 836 1347 1337 622 1438 1705 1320 1050 1839 1233 1549 2361 1090 1458 1284 1296 1142 1378 827 1307 1009 1288 1401 888 715 957 1315 1213 1095 1376 1240 990 655 686 1022 767 540 785 906 836 1649 871 1134 2046 1911 1617 2634 2505 2128 3717 arabitol 3806 1648 1669 853 1715 5259 1293 2557 2060 1273 2407 1966 2863 1782 3115 4546 2629 3629 1585 2271 1916 1848 2204 2856 2211 713 2509 2035 1834 795 1901 1512 2241 1614 2142 1788 3073 3074 355 2432 2049 1897 2480 2820 1782 2195 2087 1672 2209 2206 1003 1465 905 1821 3250 2115 1546 1147 1498 2272 2044 1218 1457 1689 1577 2382 1518 1433 1563 2409 2609 2263 1617 2805 2324 1526 1703 1923 2304 2676 1111 1719 1845 1124 1731 1646 2134 1468 3628 3170 1623 1525 2013 1554 1599 1799 2389 2235 2329 1599 2012 1494 2036 2480 2481 1738 2082 2029 2216 1829 aminomalonate 3168 5072 2717 5945 653 7577 1938 7673 2936 5190 10927 9134 8604 4017 6839 3822 5713 5697 4331 7272 1887 4894 6079 7061 5403 8998 6150 7017 4820 3993 3793 3639 4190 1265 865 4683 3913 963 2687 2553 2918 5209 3556 2367 1344 1574 7810 2182 1293 5716 921 3549 6589 5992 3009 1911 3856 3470 3538 7823 7480 2124 1315 1781 1211 3710 4209 2091 1951 2676 2152 2579 2985 5226 2845 5233 8325 4399 2168 2648 6233 3249 6286 3414 5786 887 5440 4077 4978 6433 6553 7810 3150 5550 2947 3522 5247 5029 5291 900 4279 6074 4594 5844 4668 5488 4639 3224 8472 2513 alpha-ketoglutarate 1228 1330 1028 1669 860 885 1224 764 952 1293 1262 1230 1040 1098 1109 1354 1853 1003 939 1151 1128 1311 1029 1141 1246 1450 1212 569 566 395 438 586 191 824 395 701 833 334 727 545 698 294 649 342 533 1157 625 3016 1667 185 704 1794 376 995 1562 2209 840 1424 927 476 947 728 1126 3477 793 1377 2002 2217 560 1596 497 1133 1070 1282 1060 2305 3956 1112 1731 1332 1094 302 823 2097 431 1251 1311 1110 1728 391 1152 2253 2943 4470 5225 5056 6382 1803 1101 2178 1072 1534 465 1915 1896 1188 1423 970 577 1940 alanine 295904 158850 287606 197643 400006 249361 195548 204719 227271 319567 240904 126394 326804 444229 237743 255106 117673 256968 368339 260068 235376 306105 357139 229782 143370 192877 226185 300301 284885 274482 469637 247461 279233 331817 165767 268430 329616 332957 324074 237092 312071 271139 420828 347204 296776 282473 290465 383639 345276 380612 299119 298285 242047 271105 303049 238779 274651 251778 205357 238767 278098 251556 237010 354072 319173 248781 336445 231167 245148 278660 382016 175074 341634 334562 342170 354221 214420 316342 385007 337717 410629 272307 373906 218837 396282 294766 298342 307680 318451 240454 272848 362064 392210 434738 241515 434318 349696 336840 317288 244296 206779 294418 398914 293569 240774 198545 233503 380828 346202 239198 5-methoxytryptamine 98 51 155 116 71 117 122 99 97 99 231 100 71 103 95 114 138 175 111 99 90 85 139 130 126 162 64 1258 253 103 544 982 693 675 97 430 96 73 59 67 677 114 1631 463 130 89 256 65 112 199 41 284 140 761 203 339 223 532 1117 247 379 157 306 522 105 890 637 101 40 49 70 162 381 879 69 1276 314 221 89 160 758 408 99 111 821 1214 2178 271 268 684 407 911 209 830 380 507 364 512 1037 575 738 546 318 106 87 73 104 237 1589 163 4-hydroxybutyric acid 1190 2515 1378 3918 503 2211 1232 1067 1315 2139 4045 3660 3110 1379 3065 2135 5286 1509 1981 3126 2836 1770 1299 2841 2959 2873 2594 2406 2395 918 1226 2584 3637 976 2069 2686 1836 1166 911 3425 1230 2709 2054 714 2438 2852 1024 2784 2362 1705 2591 3148 2049 2669 1326 668 723 1380 1290 3164 1411 4399 3261 754 2185 2422 2575 3008 2900 3581 1058 4774 3797 2659 3664 2706 2277 1146 3383 3502 1599 2444 3991 2941 1524 4194 2594 2705 2559 2229 1929 2544 816 1097 843 833 1900 1981 1518 2575 2699 1861 1178 4231 1093 1269 4638 1510 1941 2309 3-hydroxybutyric acid 6478 35992 5885 20111 3065 5944 69286 12640 2212 27573 40001 22322 1796 5848 23489 10587 85540 1313 9838 26874 16920 24540 1556 13627 80554 24518 8544 1738 1903 1005 5208 36851 4819 26253 113647 9156 4674 1830 2348 5461 6639 16999 4073 44182 20410 920 43894 3960 2722 1715 2483 16659 46058 11485 3010 12037 3179 84138 87155 1782 4241 16974 6465 3838 4916 83150 928 18816 6625 1619 3235 37073 4373 2249 3695 5607 76158 201 4449 7838 4690 6786 6258 25219 4399 3580 7461 16687 16415 2569 29196 1847 6047 1563 1822 1119 2687 2975 6365 18297 13364 1723 21046 6641 2069 22116 12527 4050 1912 72345 3-aminoisobutyric acid 2342 1309 3036 1026 1943 2384 1778 1045 2374 2392 2809 1629 1637 3610 1729 2127 1166 3811 1349 2050 1848 2649 2776 1864 1493 2408 1774 1233 1411 1582 1762 1975 3124 2351 1365 1568 1858 1942 1514 1952 1909 1898 1654 2714 2509 1147 1977 1488 1587 1838 4067 2751 2687 2426 1641 1810 2253 1800 1093 1747 1663 1980 2018 2066 2039 2206 1716 1850 2187 1567 2293 1458 1771 1628 2138 1390 2108 1382 2876 1902 3214 2105 2413 2637 736 1821 1948 1590 2343 1614 2343 1570 2521 1410 1951 1843 2204 2663 1980 1031 1415 905 2016 1489 688 1792 2011 1979 450 2742 2-ketoisocaproic acid 7310 18940 14445 13629 6938 5428 12476 17365 11519 10209 11074 6765 11948 10019 15494 8767 14804 11221 20308 12566 11744 11992 7177 12262 18153 13211 6489 14016 10941 10287 4053 12955 9294 17294 15189 12530 10346 14257 8331 12745 5270 10678 9753 7732 8048 7291 6128 12521 10939 2576 4915 8811 6081 11214 6483 6783 3706 10891 15574 11631 7808 9919 4693 5591 6366 7754 13091 7611 8820 5791 8158 9096 6152 8871 9451 10022 6345 5562 6277 8736 9557 7368 7481 8624 10290 7360 11434 13175 7077 11356 8121 14753 4620 14257 6046 4834 10890 4375 9773 12088 11104 10640 5637 5411 9383 14032 11115 7735 7568 11719 2-hydroxybutanoic acid 12090 65182 17392 36463 46776 18112 37922 30905 27344 43076 37891 17417 16635 10270 30497 27319 54993 7647 45814 19747 20328 29628 7677 32420 28057 24241 4061 23840 34583 22114 18381 40159 15851 72757 67004 25395 24105 18915 14634 28759 13019 21977 58315 40894 30281 32228 47528 43027 15557 13343 68428 77205 54831 40070 17579 43103 51394 27050 116217 44300 34926 54171 39505 27148 41698 58940 44426 50118 45678 29116 11968 72873 33830 25346 41414 36303 57274 42772 30172 34701 68164 31378 37366 65416 27333 29117 44783 89798 38056 44640 43485 67321 33476 61425 60648 38347 52745 19381 43500 35290 74047 29759 41729 26706 19032 22523 45898 37594 20732 40713 2-deoxytetronic acid NIST 5328 1130 2282 3237 4800 3785 5573 10334 4160 3012 982 2085 2203 1750 5612 3173 4962 3012 3522 3158 2200 3997 1779 6551 2472 2678 1904 3215 957 2341 1526 2512 1862 3081 3539 2068 2331 3593 2023 4296 1391 3177 384 1694 1025 2103 1364 2733 2013 2216 3413 1699 2017 2257 2018 1869 2839 2139 2879 2183 2241 3642 3643 1465 1419 3146 1816 2745 3285 3035 4972 2722 3036 1982 2589 1641 3114 1464 2088 3213 1970 3251 1944 2831 2233 1906 3296 2111 2486 3493 2427 2318 2848 3160 6244 3662 4087 2238 2671 2850 3810 2443 2553 1697 2326 234 2935 4130 2145 1866 2-aminobutyric acid 10954 20290 16295 11319 31827 12733 23909 12490 24658 31626 21544 9966 18364 21339 17904 21331 9539 9299 22965 15944 12679 35827 21248 14328 7570 17633 3381 21513 28924 19897 19708 37717 20591 25378 21925 16697 12208 21431 16656 15461 8324 18372 22463 15348 23675 17758 24704 5645 18136 18376 18467 21688 21359 14059 10474 18839 21255 12106 23389 18333 18183 23812 27241 14298 17598 17128 21836 18075 18070 16695 15290 22201 17013 20604 23940 12180 16519 22729 20463 5656 28088 16977 8634 14230 16557 16487 14280 17846 18696 13011 18718 19933 16295 18803 14762 20320 31801 16724 16701 14204 15409 16269 19592 13168 9851 17264 14285 18757 17391 12685 1-monopalmitin 511 416 783 439 329 454 581 460 367 285 447 384 302 354 509 339 485 355 309 423 268 316 223 139 395 309 396 192 361 302 252 147 488 200 1257 169 567 277 352 373 215 335 425 273 1134 703 225 857 875 358 485 355 420 257 265 355 232 344 188 448 485 638 505 310 453 580 346 364 786 440 677 628 791 310 338 1183 340 433 946 377 527 308 416 260 244 578 453 418 286 162 378 792 156 357 365 376 430 453 348 320 411 458 251 555 190 718 448 279 531 309 1-monoolein 686 402 507 542 314 375 459 482 289 436 7460 571 5900 172 5971 293 297 656 263 400 6291 5106 234 443 343 314 6630 288 600 250 165 4342 556 235 716 325 955 229 426 391 183 386 620 475 660 708 656 837 1032 1115 862 1053 890 785 1182 576 336 1170 671 1379 1038 1262 681 1288 445 589 595 591 856 648 984 741 1353 568 885 758 632 900 667 1807 1153 1237 1023 774 832 739 1401 838 932 1668 821 2055 498 1317 850 1176 487 1679 794 705 894 745 489 240 306 431 6770 5410 2316 338 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID InChI Key xanthine 701688 353 1188 C00385 LRFVTYWOQMYALW-UHFFFAOYSA-N valine 313502 144 6287 C00183 KZSNJWFQEVHDMF-BYPYZUCNSA-N uridine 861508 217 6029 C00299 DRTQHJPVMGBUCF-XVFCMESISA-N uric acid 730691 441 1175 C00366 LEHOTFFKMJEONL-UHFFFAOYSA-N urea 329351 189 1176 C00086 XSQUKJJJFZCRTK-UHFFFAOYSA-N tyrosine 671252 218 6057 C00082 OUYCCCASQSFEME-QMMMGPOBSA-N tryptophan 780482 202 6305 C00078 QIVBCDIJIAJPQS-VIFPVBQESA-N trans-4-hydroxyproline 484934 140 5810 C01157 PMMYEEVYMWASQN-DMTCNVIQSA-N tocopherol gamma- 1026121 223 92729 C02483 QUEDXNHFTDJVIY-DQCZWYHMSA-N tocopherol alpha- 1067809 237 638015 C00376 NCYCYZXNIZJOKI-OVSJKPMPSA-N threonine 408777 218 6288 C00188 AYFVYJQAPQTCCC-GBXIJSLDSA-N threonic acid 497572 292 5460407 C01620 JPIJQSOTBSSVTP-STHAYSLISA-N taurine 556690 326 1123 C00245 XOAAWQZATWQOTB-UHFFFAOYSA-N sucrose 912704 271 5988 C00089 CZMRCDWAGMRECN-UGDNZRGBSA-N succinic acid 370608 247 1110 C00042 KDYFGRWQOYBRFD-UHFFFAOYSA-N stearic acid 787622 117 5281 C01530 QIQXTHQIDYTFRH-UHFFFAOYSA-N sorbitol 667922 217 5780 C00794 FBPFZTCFMRRESA-JGWLITMVSA-N shikimic acid 611100 204 8742 C00493 JXOHGGNKMLTUBP-HSUXUTPPSA-N serine 395020 218 5951 C00065 MTCFGRXMJLQNBG-REOHCLBHSA-N salicylic acid 480699 267 338 C00805 YGSDEFSMJLZEOE-UHFFFAOYSA-N ribose 553135 217 5779 C00121 HMFHBZSHGGEWLO-SOOFDHNKSA-N ribonic acid 599680 292 5460677 C01685 QXKAIJAYHKCRRA-BXXZVTAOSA-N quinic acid 632897 345 6508 C00296 AAWZDTNXLSGCEK-LNVDRNJUSA-N pyruvic acid 211668 174 1060 C00022 LCTONWCANYUPML-UHFFFAOYSA-N pyrophosphate 547021 451 1023 C00013 XPPKVPWEQAFLFU-UHFFFAOYSA-N pseudo-uridine 815904 217 15047 C02067 PTJWIQPHWPFNBW-GBNDHIKLSA-N propane-1,3-diol NIST 214380 177 10442 C02457 YPFDHNVEDLHUCE-UHFFFAOYSA-N proline 364716 142 145742 C00148 ONIBWKKTOPOVIA-BYPYZUCNSA-N phosphate 345365 314 1004 C00009 NBIIXXVUZAFLBC-UHFFFAOYSA-N phenylalanine 537804 218 6140 C00079 COLNVLDHVKWLRT-QMMMGPOBSA-N pentadecanoic acid 674647 117 13849 C16537 WQEPLUUGTLDZJY-UHFFFAOYSA-N pelargonic acid 399229 117 8158 C01601 FBUKVWPVBMHYJY-UHFFFAOYSA-N parabanic acid NIST 464991 100 67126 C00802 ZFLIKDUSUDBGCD-UHFFFAOYSA-N palmitoleic acid 708023 311 445638 C08362 SECPZKHBENQXJG-FPLPWBNLSA-N palmitic acid 713809 313 985 C00249 IPCSVZSSVZVIGE-UHFFFAOYSA-N oxoproline 485935 156 7405 C01879 ODHCTXKNWHHXJC-VKHMYHEASA-N oxamic acid 338255 190 974 C01444 SOWBFZRMHSNYGE-UHFFFAOYSA-N oxalic acid 260513 190 971 C00209 MUBZPKHOEPUJKR-UHFFFAOYSA-N ornithine 594051 174 6262 C00077 AHLPHDHHMVZTML-BYPYZUCNSA-N oleic acid 779120 339 445639 C00712 ZQPPMHVWECSIRJ-KTKRTIGZSA-N nicotinic acid 353934 180 938 C00253 PVNIIMVLHYAWGP-UHFFFAOYSA-N N-acetylornithine 697086 174 439232 C00437 JRLGPAXAGHMNOL-LURJTMIESA-N n-acetylglutamate 477776 158 70914 C00624 RFMMMVDNIPUKGG-YFKPBYRVSA-N myristic acid 634414 285 11005 C06424 TUNFSRHWOTWDNC-UHFFFAOYSA-N myo-inositol 730022 305 892 C00137 CDAISMWEOUEBRE-UHFFFAOYSA-N methionine 483560 176 6137 C00073 FFEARJCKVFRZRR-BYPYZUCNSA-N methanolphosphate 289520 241 13130 CAAULPUQFIIOTL-UHFFFAOYSA-N mannose 645856 205 18950 C00159 WQZGKKKJIJFFOK-QTVWNMPRSA-N mannitol 663215 319 6251 C00392 FBPFZTCFMRRESA-KVTDHHQDSA-N malic acid 463180 233 525 C00711 BJEPYKJPYRNKOW-UHFFFAOYSA-N maleimide 245118 154 10935 C07272 PEEHTFAAVSWFBL-UHFFFAOYSA-N lyxitol 573587 217 439255 C00532 HEBKCHPVOIAQTA-IMJSIDKUSA-N lysine 663483 156 5962 C00047 KDXKERNSBIXSRK-YFKPBYRVSA-N linoleic acid 777414 150 5280450 C01595 OYHQOLUKZRVURQ-HZJYTTRNSA-N leucine 346101 158 6106 C00123 ROHFNLRQFUQHCH-YFKPBYRVSA-N lauric acid 547906 117 3893 C02679 POULHZVOKOAJMA-UHFFFAOYSA-N lactulose 929908 204 11333 C07064 JCQLYHFGKNRPGE-FCVZTGTOSA-N lactic acid 217657 191 612 C01432 JVTAAEKCZFNVCJ-UHFFFAOYSA-N isothreonic acid 489385 292 151152 C00639 JPIJQSOTBSSVTP-GBXIJSLDSA-N isothreitol 464779 217 169019 C16884 UNXHWFMMPAWVPI-QWWZWVQMSA-N isoleucine 359251 158 6306 C00407 AGPKZVBTJJNPAG-WHFBIAKZSA-N isocitric acid 617338 245 5318532 C00451 ODBLHEXUDAPZAU-ZAFYKAAXSA-N indole-3-propionic acid 732249 202 3744 GOLXRNDWAUTYKT-UHFFFAOYSA-N indole-3-lactate 764586 202 92904 C02043 XGILAAMKEQUXLS-UHFFFAOYSA-N indole-3-acetate 684929 202 802 C00954 SEOVTRFCIGRIMH-UHFFFAOYSA-N hypoxanthine 619128 265 790 C00262 FDGQSTZJBFJUBT-UHFFFAOYSA-N hydroxylamine 255241 146 787 C00192 AVXURJPOCDRRFD-UHFFFAOYSA-N hydroxycarbamate NIST 325318 278 16639161 DRAJWRKLRBNJRQ-UHFFFAOYSA-M histidine 663790 154 6274 C00135 HNDVDQJCIGZPNO-YFKPBYRVSA-N hippuric acid 636836 206 464 C01586 QIAFMBKCNZACKA-UHFFFAOYSA-N hexuronic acid 667373 160 152867 IAJILQKETJEXLJ-UHFFFAOYSA-N hexitol 704741 217 453 C00392 FBPFZTCFMRRESA-UHFFFAOYSA-N hexadecane 525964 85 11006 DCAYPVUWAIABOU-UHFFFAOYSA-N heptadecanoic acid 751309 117 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N glycolic acid 227409 177 757 C00160 AEMRFAOFKBGASW-UHFFFAOYSA-N glycine 368707 248 750 C00037 DHMQDGOQFOQNFH-UHFFFAOYSA-N glycerol-alpha-phosphate 590747 357 754 C03189 AWUCVROLDVIAJX-UHFFFAOYSA-N glycerol 344466 205 753 C00116 PEDCQBHIVMGVHV-UHFFFAOYSA-N glyceric acid 377495 189 439194 C00258 RBNPOMFGQQGHHO-UWTATZPHSA-N glutamine 600000 156 5961 C00064 ZDXPYRJPNDTMRX-VKHMYHEASA-N glutamic acid 529100 246 33032 C00025 WHUUTDBJXJRKMK-VKHMYHEASA-N glucose 659798 319 64689 C00221 WQZGKKKJIJFFOK-VFUOTHLCSA-N gluconic acid 693148 333 6857417 C00800 RGHNJXZEOKUKBD-QTBDOELSSA-N fucose 578299 160 439650 C02095 SHZGCJCMOBCMKK-FPRJBGLDSA-N ethanolamine 344719 174 700 C00189 HZAXFHJVJLSVMW-UHFFFAOYSA-N epsilon-caprolactam 353069 170 7768 C06593 JBKVHLHDHHXQEQ-UHFFFAOYSA-N cystine 804619 218 595 C01420 LEVWYRKDKASIDU-UHFFFAOYSA-N cysteine 500158 220 5862 C00097 XUJNEKJLAYXESH-REOHCLBHSA-N creatinine 502599 115 588 C00791 DDRJAANPRJIHGJ-UHFFFAOYSA-N conduritol-beta-epoxide 675635 318 9989541 ZHMWOVGZCINIHW-SPHYCDKFSA-N citrulline 621404 157 9750 C00327 RHGKLRLOHDJJDR-BYPYZUCNSA-N citric acid 617342 273 311 C00158 KRKNYBCHXYNGOX-UHFFFAOYSA-N cholesterol 1078536 129 5997 C00187 HVYWMOMLDIMFJA-DPAQBDIFSA-N capric acid 451790 229 2969 C01571 GHVNFZFCNZKVNT-UHFFFAOYSA-N beta-alanine 435564 248 239 C00099 UCMIRNVEIXFBKS-UHFFFAOYSA-N benzylalcohol 280360 165 2879 C01468 WVDDGKGOMKODPV-UHFFFAOYSA-N benzoic acid 339067 179 243 C00180 WPYMKLBDIGXBTP-UHFFFAOYSA-N aspartic acid 480387 232 5960 C00049 CKLJMWTZIZZHCS-REOHCLBHSA-N asparagine 553078 188 6267 C00152 DCXYFEDJOCDNAF-REOHCLBHSA-N arachidonic acid 834339 91 444899 C00219 YZXBAPSDXZZRGB-DOFZRALJSA-N arachidic acid 856421 117 10467 C06425 VKOBVWXKNCXXDE-UHFFFAOYSA-N arabitol 570685 217 94154 C01904 HEBKCHPVOIAQTA-QWWZWVQMSA-N aminomalonate 455754 218 100714 C00872 JINBYESILADKFW-UHFFFAOYSA-N alpha-ketoglutarate 507392 198 51 C00026 KPGXRSRHYNQIFN-UHFFFAOYSA-N alanine 243971 116 5950 C00041 QNAYBMKLOCPYGJ-REOHCLBHSA-N 5-methoxytryptamine 864466 174 1833 C05659 JTEJPPKMYBDEMY-UHFFFAOYSA-N 4-hydroxybutyric acid 325027 233 10413 C00989 SJZRECIVHVDYJC-UHFFFAOYSA-N 3-hydroxybutyric acid 278829 191 92135 C01089 WHBMMWSBFZVSSR-GSVOUGTGSA-N 3-aminoisobutyric acid 452655 248 64956 C05145 QCHPKSFMDHPSNR-UHFFFAOYSA-N 2-ketoisocaproic acid 310761 89 70 C00233 BKAJNAXTPSGJCU-UHFFFAOYSA-N 2-hydroxybutanoic acid 258161 131 440864 C05984 AFENDNXGAFYKQO-VKHMYHEASA-N 2-deoxytetronic acid NIST 390517 117 192742 UFYGCFHQAXXBCF-UHFFFAOYSA-N 2-aminobutyric acid 285825 130 6657 C02721 QWCKQJZIFLGMSD-UHFFFAOYSA-N 1-monopalmitin 901749 129 14900 C01885 QHZLMUACJMDIAE-UHFFFAOYSA-N 1-monoolein 952623 129 5283468 RZRNAYUHWVFMIP-KTKRTIGZSA-N METABOLITES_END #END