#METABOLOMICS WORKBENCH Jxboeckman_20180821_070427 DATATRACK_ID:1479 STUDY_ID:ST001041 ANALYSIS_ID:AN001706 PROJECT_ID:PR000697 VERSION 1 CREATED_ON August 27, 2018, 10:17 am #PROJECT PR:PROJECT_TITLE Development of a weaned pig model of enterotoxigenic E.coli-induced PR:PROJECT_TITLE environmental enteropathy PR:PROJECT_TYPE Animal Model PR:PROJECT_SUMMARY Environmental Enteropathy (EE) is a subclinical condition primarily effecting PR:PROJECT_SUMMARY developing countries believed to be caused by chronic fecal-oral contamination. PR:PROJECT_SUMMARY The condition is characterized by chronic gut inflammation, malabsorption, PR:PROJECT_SUMMARY stunting of growth, stunted villi, and reduced efficacy of oral vaccines. Due to PR:PROJECT_SUMMARY the similarity of the gastrointestinal tract and immune response of swine and PR:PROJECT_SUMMARY humans, the piglet is an attractive model for studying this condition. In this PR:PROJECT_SUMMARY present study, piglets were challenged with either a chronic or acute dose of PR:PROJECT_SUMMARY pathogenic E.coli in an attempt to mimic the symptoms of EE over a 7 day trial PR:PROJECT_SUMMARY period. Throughout the study a number of biological samples were collected for PR:PROJECT_SUMMARY analysis and are presented here, including feces for untargeted metabolomics PR:PROJECT_SUMMARY analysis. PR:INSTITUTE Texas A&M University PR:DEPARTMENT Animal Science PR:LABORATORY Gill Lab PR:LAST_NAME Boeckman PR:FIRST_NAME Justin PR:ADDRESS 400 Bizzell Street, College Station, TX, 77843, USA PR:EMAIL Jxboeckman@tamu.edu PR:PHONE 4084893729 PR:FUNDING_SOURCE Bill and Melinda Gates Foundation PR:PUBLICATIONS In progress PR:CONTRIBUTORS Justin Boeckman, Sarah Sprayberry, Jason Gill, Todd Callaway #STUDY ST:STUDY_TITLE Development of a weaned pig model of enterotoxigenic E.coli-induced ST:STUDY_TITLE environmental enteropathy ST:STUDY_TYPE Animal Model ST:STUDY_SUMMARY Environmental Enteropathy (EE) is a subclinical condition primarily effecting ST:STUDY_SUMMARY developing countries believed to be caused by chronic fecal-oral contamination. ST:STUDY_SUMMARY The condition is characterized by chronic gut inflammation, malabsorption, ST:STUDY_SUMMARY stunting of growth, stunted villi, and reduced efficacy of oral vaccines. Due to ST:STUDY_SUMMARY the similarity of the gastrointestinal tract and immune response of swine and ST:STUDY_SUMMARY humans, the piglet is an attractive model for studying this condition. In this ST:STUDY_SUMMARY present study, piglets were challenged with either a chronic or acute dose of ST:STUDY_SUMMARY pathogenic E.coli in an attempt to mimic the symptoms of EE over a 7 day trial ST:STUDY_SUMMARY period. Throughout the study a number of biological samples were collected for ST:STUDY_SUMMARY analysis and are presented here, including feces for untargeted metabolomics ST:STUDY_SUMMARY analysis. ST:INSTITUTE Texas A&M University ST:DEPARTMENT Animal Science ST:LABORATORY Gill Lab ST:LAST_NAME Boeckman ST:FIRST_NAME Justin ST:ADDRESS 400 Bizzell Street ST:EMAIL Jxboeckman@tamu.edu ST:PHONE 4084893729 ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 24 ST:PUBLICATIONS In progress #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Sus scrofa SU:TAXONOMY_ID 9823 SU:GENOTYPE_STRAIN Landrace X Large White SU:AGE_OR_AGE_RANGE 21 Days Old SU:WEIGHT_OR_WEIGHT_RANGE Approximately 14lbs SU:GENDER Male SU:ANIMAL_HOUSING Southern Plains Agricultural Research Center in College Station, TX SU:ANIMAL_LIGHT_CYCLE Natural SU:ANIMAL_FEED corn-soybean meal based pelleted diet (ab libitum) SU:ANIMAL_WATER ab libitum SU:ANIMAL_INCLUSION_CRITERIA Not showing any signs preexisting illness/scours over a 2 day observation period #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS Pen 19 354505 Day:-1 | Treatment:Acute SUBJECT_SAMPLE_FACTORS Pen 21 354506 Day:-1 | Treatment:Acute SUBJECT_SAMPLE_FACTORS Pen 22 354507 Day:-1 | Treatment:Acute SUBJECT_SAMPLE_FACTORS Pen 19 354508 Day:1 | Treatment:Acute SUBJECT_SAMPLE_FACTORS Pen 20 354509 Day:1 | Treatment:Acute SUBJECT_SAMPLE_FACTORS Pen 21 354510 Day:1 | Treatment:Acute SUBJECT_SAMPLE_FACTORS Pen 22 354511 Day:1 | Treatment:Acute SUBJECT_SAMPLE_FACTORS Pen 19 354512 Day:3 | Treatment:Acute SUBJECT_SAMPLE_FACTORS Pen 20 354513 Day:3 | Treatment:Acute SUBJECT_SAMPLE_FACTORS Pen 21 354514 Day:3 | Treatment:Acute SUBJECT_SAMPLE_FACTORS Pen 22 354515 Day:3 | Treatment:Acute SUBJECT_SAMPLE_FACTORS Pen 19 354516 Day:6 | Treatment:Acute SUBJECT_SAMPLE_FACTORS Pen 20 354517 Day:6 | Treatment:Acute SUBJECT_SAMPLE_FACTORS Pen 21 354518 Day:6 | Treatment:Acute SUBJECT_SAMPLE_FACTORS Pen 22 354519 Day:6 | Treatment:Acute SUBJECT_SAMPLE_FACTORS Pen 10 354522 Day:-1 | Treatment:Chronic SUBJECT_SAMPLE_FACTORS Pen 11 354523 Day:-1 | Treatment:Chronic SUBJECT_SAMPLE_FACTORS Pen 8 354552 Day:-1 | Treatment:Chronic SUBJECT_SAMPLE_FACTORS Pen 9 354521 Day:-1 | Treatment:Chronic SUBJECT_SAMPLE_FACTORS Pen 10 354526 Day:1 | Treatment:Chronic SUBJECT_SAMPLE_FACTORS Pen 11 354527 Day:1 | Treatment:Chronic SUBJECT_SAMPLE_FACTORS Pen 8 354524 Day:1 | Treatment:Chronic SUBJECT_SAMPLE_FACTORS Pen 9 354525 Day:1 | Treatment:Chronic SUBJECT_SAMPLE_FACTORS Pen 10 354530 Day:3 | Treatment:Chronic SUBJECT_SAMPLE_FACTORS Pen 11 354531 Day:3 | Treatment:Chronic SUBJECT_SAMPLE_FACTORS Pen 8 354528 Day:3 | Treatment:Chronic SUBJECT_SAMPLE_FACTORS Pen 9 354529 Day:3 | Treatment:Chronic SUBJECT_SAMPLE_FACTORS Pen 10 354534 Day:6 | Treatment:Chronic SUBJECT_SAMPLE_FACTORS Pen 11 354535 Day:6 | Treatment:Chronic SUBJECT_SAMPLE_FACTORS Pen 8 354532 Day:6 | Treatment:Chronic SUBJECT_SAMPLE_FACTORS Pen 9 354533 Day:6 | Treatment:Chronic SUBJECT_SAMPLE_FACTORS Pen 13 354537 Day:-1 | Treatment:Control SUBJECT_SAMPLE_FACTORS Pen 14 354538 Day:-1 | Treatment:Control SUBJECT_SAMPLE_FACTORS Pen 15 354539 Day:-1 | Treatment:Control SUBJECT_SAMPLE_FACTORS Pen 2 354553 Day:-1 | Treatment:Control SUBJECT_SAMPLE_FACTORS Pen 13 354541 Day:1 | Treatment:Control SUBJECT_SAMPLE_FACTORS Pen 14 354542 Day:1 | Treatment:Control SUBJECT_SAMPLE_FACTORS Pen 15 354543 Day:1 | Treatment:Control SUBJECT_SAMPLE_FACTORS Pen 2 354540 Day:1 | Treatment:Control SUBJECT_SAMPLE_FACTORS Pen 13 354545 Day:3 | Treatment:Control SUBJECT_SAMPLE_FACTORS Pen 14 354546 Day:3 | Treatment:Control SUBJECT_SAMPLE_FACTORS Pen 15 354547 Day:3 | Treatment:Control SUBJECT_SAMPLE_FACTORS Pen 2 354544 Day:3 | Treatment:Control SUBJECT_SAMPLE_FACTORS Pen 13 354549 Day:6 | Treatment:Control SUBJECT_SAMPLE_FACTORS Pen 14 354550 Day:6 | Treatment:Control SUBJECT_SAMPLE_FACTORS Pen 15 354551 Day:6 | Treatment:Control SUBJECT_SAMPLE_FACTORS Pen 2 354548 Day:6 | Treatment:Control #COLLECTION CO:COLLECTION_SUMMARY Swine fecal samples were collected from the pens on day -1, day 1, day 3, and CO:COLLECTION_SUMMARY day 6. Feces samples were processed and held at -80C until thawed for CO:COLLECTION_SUMMARY lyophilization. CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY 24 Piglets were blocked into 3 different treatment groups. Acute treatment TR:TREATMENT_SUMMARY received a one time oral dose of 6mls of 10^9 CFU/ml of overnight shiga TR:TREATMENT_SUMMARY toxigenic E.coli culture. Chronic treatment received a 6ml daily dose of 1/10th TR:TREATMENT_SUMMARY dilution of overnight culture at 10^8 CFU/ml. The control group received a sham TR:TREATMENT_SUMMARY dose of PBS. At the conclusion of the trial on Day 7 piglets were euthanized and TR:TREATMENT_SUMMARY necropsied. TR:TREATMENT_COMPOUND Pathogenic Shigatoxigenic E.coli (ATCC 23545) TR:TREATMENT_DOSE One time vs Daily Dose TR:TREATMENT_DOSEVOLUME 6ml of 10^9 CFU/ml, 10^8 CFU/ml, or PBS TR:TREATMENT_VEHICLE Oral Gavage #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Massed out 2mg±0.3mg of sample. Add 1ml of 3:3:2 extraction solvent SP:SAMPLEPREP_SUMMARY (acetonitrile:isopropanol:water). Add 2 3mm grinder beads. Grind twice for 30 SP:SAMPLEPREP_SUMMARY seconds each. Shake for 6 minutes at -4C. Centrifuge for 2 mins at 14000 rcf. SP:SAMPLEPREP_SUMMARY Separate two 475µL aliquotes. Centrivape to dry. Add 500 µL ACN:H2O (50:50). SP:SAMPLEPREP_SUMMARY Vortex for 10 seconds. Centrifuged for 2 minutes at 14000 rcf. Aliquoted two 475 SP:SAMPLEPREP_SUMMARY µL samples. Dry in centrivap. #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 IV TOF MS:INSTRUMENT_TYPE GC x GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS m/z MS_METABOLITE_DATA_START Samples 354505 354506 354507 354508 354509 354510 354511 354512 354513 354514 354515 354516 354517 354518 354519 354522 354523 354552 354521 354526 354527 354524 354525 354530 354531 354528 354529 354534 354535 354532 354533 354537 354538 354539 354553 354541 354542 354543 354540 354545 354546 354547 354544 354549 354550 354551 354548 Factors Day:-1 | Treatment:Acute Day:-1 | Treatment:Acute Day:-1 | Treatment:Acute Day:1 | Treatment:Acute Day:1 | Treatment:Acute Day:1 | Treatment:Acute Day:1 | Treatment:Acute Day:3 | Treatment:Acute Day:3 | Treatment:Acute Day:3 | Treatment:Acute Day:3 | Treatment:Acute Day:6 | Treatment:Acute Day:6 | Treatment:Acute Day:6 | Treatment:Acute Day:6 | Treatment:Acute Day:-1 | Treatment:Chronic Day:-1 | Treatment:Chronic Day:-1 | Treatment:Chronic Day:-1 | Treatment:Chronic Day:1 | Treatment:Chronic Day:1 | Treatment:Chronic Day:1 | Treatment:Chronic Day:1 | Treatment:Chronic Day:3 | Treatment:Chronic Day:3 | Treatment:Chronic Day:3 | Treatment:Chronic Day:3 | Treatment:Chronic Day:6 | Treatment:Chronic Day:6 | Treatment:Chronic Day:6 | Treatment:Chronic Day:6 | Treatment:Chronic Day:-1 | Treatment:Control Day:-1 | Treatment:Control Day:-1 | Treatment:Control Day:-1 | Treatment:Control Day:1 | Treatment:Control Day:1 | Treatment:Control Day:1 | Treatment:Control Day:1 | Treatment:Control Day:3 | Treatment:Control Day:3 | Treatment:Control Day:3 | Treatment:Control Day:3 | Treatment:Control Day:6 | Treatment:Control Day:6 | Treatment:Control Day:6 | Treatment:Control Day:6 | Treatment:Control xylulose NIST 1220 371 2896 89075 32012 35640 11685 8526 4340 3201 8293 3955 1168 91206 14274 1554 1557 10281 2623 23940 59769 25614 68542 3034 1103 8125 25591 1048 6662 5647 6012 845 2289 2545 1596 2805 4782 14904 14888 21856 62783 28624 2246 1464 3339 3244 16012 xylose 33829 30201 7343 7021053 5798822 7064317 855596 756551 296082 35851 63598 191575 18111 7517659 890243 95849 84705 21135 78065 1306866 2834738 787892 2091053 506193 98548 58813 1102310 69821 750478 258808 172533 47208 42541 194769 2066 121760 22697 290547 2227072 809314 6087309 1748283 88789 62402 295989 80811 1051009 xylonic acid 662 1353 615 9293 66164 59262 433031 161811 33000 230021 310452 75579 4567 3128 140652 3622 4061 2402 6393 14617 25117 10969 78942 109519 993328 95196 488540 655317 253020 7590 2265 5065 22808 3602 2335 6563 123918 124421 75184 6738 22512 1464 148769 1842 10753 6178 178389 xylitol 2808 24681 1494 8693 3327 8730 35340 4243 30456 8636 24826 32588 1597 7188 20540 8083 2303 1565 4072 7376 16831 2251 15864 24030 6848 6206 13830 17416 24554 43659 32153 1501 3420 2022 854 21088 11427 9361 99533 12007 12022 16185 2862 1518 18429 9569 22543 xanthine 50570 72934 37901 115828 74812 105441 218787 248661 222961 147688 169764 208336 207787 110176 149108 92525 134800 81172 73718 161064 166215 85222 135981 239841 224680 200031 265805 316594 166424 164905 101058 36552 159695 150155 4761 88656 171013 75337 252074 74662 110952 162673 267110 156568 100496 98207 175208 valine 3728979 4517549 6086340 1854651 2444458 1402488 2510009 4965093 4300220 3504359 3389477 5557372 6789033 1551960 2741309 3999874 5041340 1989095 4697766 4626145 3173463 3117540 2089206 4366709 3234164 2817341 2615234 4110737 4010081 5059124 5476394 5247991 5753845 5495918 2324188 2831854 5417252 4183794 2367355 2735346 1265575 3181492 4167129 5249755 4611013 5484433 3033722 urocanic acid 5811 2491 1450 13494 6204 12538 3925 7750 4649 10327 29703 3971 3703 2237 3148 6158 3944 11305 2591 5794 6157 16696 18117 19192 4561 13962 21086 5980 3423 4152 2981 4173 3297 3906 4052 5163 9782 3143 17171 2801 19692 18621 16925 2977 7640 1846 9006 uric acid 1876 50098 949 1833 5093 1244 6780 44925 4546 6321 9185 76 19695 1157 11496 51781 71396 1621 108546 15024 50877 12473 3469 5274 9286 13570 269 8076 90 38357 2039 23401 27592 90644 10589 12714 52762 2729 2348 1028 7923 10770 9439 31796 12920 5363 9481 urea 61904 32277 46771 38629 32300 36919 38425 29613 14343 47051 99574 36139 40135 33516 35863 43820 31934 60020 16831 30993 35067 29624 42666 50238 29287 69401 36452 37452 29597 35587 20481 20860 78985 28791 112930 34856 29706 53819 54155 54321 36482 43752 37646 21805 34571 6279 41132 uracil 396299 276435 135737 257094 379281 266228 724075 717453 483117 423477 762873 608650 487764 398812 446416 305523 416781 264510 362683 311485 519479 326965 427930 874325 686515 567349 1246657 1012201 532751 286912 231467 298198 582317 508258 263827 296029 462870 229065 756359 302941 346588 520280 903494 360777 181388 163558 643256 tyrosol 13194 15964 754 2006 24083 3524 9273 8277 5567 16671 19100 9285 2829 4915 63371 2782 3303 516 1266 76740 6629 10121 5137 5105 92712 7528 838 15421 85922 5227 2710 1356 17909 1381 594 2165 26672 5097 1229 1435 11608 15133 5716 3210 17128 2122 3568 tyrosine 428747 513812 725455 263510 422055 309331 367789 298896 669635 405895 976254 162669 350936 380203 68321 777352 921250 298530 701599 488778 504992 369742 449000 562557 355972 246534 306291 839228 40418 255185 644087 481560 210726 1218927 438058 572442 725986 705004 269861 243846 214644 156851 304469 472425 204113 750608 396482 tyramine 357 636 75097 164080 346622 44988 40002 18433 151802 390333 208054 1245187 637877 807681 816698 135253 148015 1282 247697 485698 303122 296629 161111 18092 10495 243994 633804 9155 1000765 917666 712259 2052 1801 1287 260 264626 378200 213215 317558 284593 580769 419917 2707691 509098 1085065 518789 240269 tryptophan 45605 44332 196876 28754 49271 46140 37927 98302 176046 92438 131605 101200 118145 89186 12890 81714 87834 32255 61677 69736 80569 99198 51724 93953 97487 49471 28099 95999 22589 111153 196209 38311 32936 116550 39411 91049 119638 30082 31737 35813 40089 54464 64160 41740 137094 231282 93278 trans-4-hydroxyproline 128022 72193 63684 19877 50678 55230 110754 80197 68204 18430 115074 45093 48032 24225 42810 57032 52727 48040 103060 34337 48009 33293 14466 93696 51723 21911 13309 78851 27503 40906 26294 95350 53027 72734 49121 21288 40227 28788 44434 24736 25565 16708 61743 44775 49575 24564 56772 tocopherol gamma- 9661 8749 8038 1900 8019 1103 3265 6807 5790 9332 737 4084 5733 1776 3339 9355 3187 16988 8224 10719 3366 9198 3160 2533 2812 20362 192 1713 631 6607 7468 10315 7786 4058 12087 13274 6668 10096 2003 2388 7302 4992 2299 5104 4827 3212 4523 tocopherol alpha- 23926 73573 28839 2631 7154 560 3260 6013 6312 10439 1242 5272 7789 686 2661 64683 11249 84508 39877 12048 2198 7762 2082 1758 3236 16981 207 712 212 6371 7952 37178 37402 14875 58524 12474 20253 22515 1357 1439 7413 1349 1582 4038 3274 2157 3416 thymine 61321 143540 85259 72762 94376 38640 153672 125514 153248 155836 182242 115863 137410 50931 135912 171556 120155 150373 123915 130821 165279 105059 123629 145738 157725 213697 164589 168159 128847 120374 81732 78936 304699 128988 17784 88999 198520 115987 184340 86077 72485 134283 209036 83431 71767 59856 148310 thymidine 1475 1302 17733 13047 14344 1598 8473 3322 14493 17050 12895 8684 3651 889 12253 1643 964 18427 8100 9150 10260 28455 18404 3119 2169 24797 7690 4021 3076 16356 2954 14263 1520 2919 1247 6362 5392 4824 8604 30900 8022 41583 2467 5468 2680 4629 12950 threonine 96265 120071 520912 233232 259573 254570 219920 444912 396355 149977 195264 285255 271652 346768 226619 107881 117841 36226 101167 183427 253747 202486 217797 270018 182093 106436 288066 108660 221714 259445 239496 72176 103104 112270 66724 166608 195396 188792 160513 194620 205282 210203 176648 362966 302006 318212 264036 threonic acid 999 532 651 5222 4024 5105 4098 3798 1309 1990 1813 838 384 6038 3253 3446 917 955 4148 2160 5029 3620 3451 3374 2758 3704 8400 2200 1765 485 689 1052 22689 819 917 3761 1657 1612 6177 8557 17067 2561 1012 1424 2494 361 1421 threitol 282 765 437 1059 2489 3931 9276 2549 2762 1411 5345 2767 1217 3044 1571 2154 3484 1040 1307 1750 2706 616 1586 1136 2937 1370 828 4949 2158 1880 1809 1083 1240 193 1825 720 2526 1704 3837 1344 2800 1791 1544 2093 1760 592 3112 taurine 138 117 1776 343 105 1024 1034 119 74 136 143 67 128 3885 835 763 403 148 442 113 1005 2935 782 631 426 277 619 552 160 59 69 63 1211 424 194 930 1924 3025 179 1473 912 1454 174 78 159 579 105 tagatose 878 508 4486 15879 6290 4067 1655 1256 912 1184 6277 1297 1068 231471 4281 3139 747 2244 509 8714 5112 2753 24337 1912 3192 1361 5398 1128 1408 662 860 1622 1403 1042 2721 2325 1389 6786 2817 1168 18862 18069 1354 2727 972 530 2258 sucrose 784 515 1210 652 451 1495 495 457 359 492 1631 1112 280 3428 444 3595 514 731 568 652 580 271 716 297 521 545 1101 254 356 115 389 580 1563 2017 1731 2547 1120 579 479 1047 1392 216 417 393 366 240 532 succinic acid 513575 339558 16235 103423 38801 86283 284284 1528988 1094416 80789 757355 1341602 394500 92114 1116131 16170 344514 59787 117668 215370 1260852 175941 96956 131365 710050 19934 94710 1202442 145103 216368 203415 90346 564189 374645 36604 216055 703029 33299 171180 206359 68324 610186 228553 938424 202000 154139 780276 stearic acid 13664899 10276196 4879208 1731458 752903 1163303 1026759 987846 2038371 2210160 867758 1371884 403456 559842 1510481 12766151 6843559 19161605 8302480 2007847 2758238 5083725 1808017 817150 1153415 3274432 918629 1247180 828112 1658510 1477536 8800919 5293861 2558289 21864393 5045928 2314577 3047676 1652789 2047833 2183586 2563493 541964 782918 2520672 3130994 632087 sophorose 203 83 870 436 515 5749 220 424 255 250 294 232 103 15224 1007 116 78 367 77 844 410 77 320 476 162 591 2633 243 383 192 141 96 152 209 421 1076 120 717 542 896 644 569 317 250 251 47 940 serine 96797 311385 890258 639914 504204 893927 442832 488951 288243 359688 295813 278896 101312 433337 372548 452016 400524 133772 254980 564413 465797 175869 589797 679132 497634 421580 813209 357876 371424 201313 191418 110358 364838 417556 90404 548298 432250 279516 448065 364703 443097 438464 402723 284688 446863 227008 518533 sarcosine 21019 14106 16642 17859 45045 82233 170864 80758 96131 33137 27992 17531 75897 18153 103148 35670 23324 24031 20388 12554 10394 32974 19332 8758 59208 16282 18094 39689 69452 28161 8528 18445 35784 11626 41887 21210 18017 17173 23078 74999 34276 36087 10712 10155 14011 7842 11827 ribose 30079 4642 87575 480119 156514 275185 79393 50580 93520 51337 65517 33617 27859 158761 79173 29920 14627 340987 50992 98090 439728 99634 254113 54237 15123 146046 418597 16623 5217 34865 52167 20491 49499 46579 9922 37632 99413 160135 116520 133919 179005 317567 32857 12620 20706 58570 113029 ribonic acid 4046 3771 1652 24340 103586 244045 427786 187897 10809 292336 600532 59714 5276 15646 161827 7620 18778 1852 7072 14351 35791 29583 96738 61810 2013020 46036 447145 1239658 1175262 5194 1982 6407 35151 6930 1212 34695 415955 312341 67843 18057 28548 6364 89201 3321 7972 17574 176249 ribitol 6067 6230 2282 26055 84325 43351 49717 40645 34296 19849 67846 16167 7449 27702 27618 23969 18751 4689 42270 49536 54917 20861 31487 21378 29961 26880 48593 31795 31614 22936 18588 3506 36177 13223 10699 4094 14140 23908 33862 21880 46312 50792 28974 18129 16059 16433 7415 quinolinic acid 4811 9346 6535 343 1017 2173 870 1805 415 2765 4711 1564 1653 677 1321 1218 1528 65991 2296 6183 902 3429 942 912 699 5285 345 1077 9228 961 2139 2593 1944 3270 16253 2057 1923 6779 126 1104 381 1025 762 470 598 1311 1595 pyruvic acid 3561 4519 41215 41225 42120 82196 37014 15735 13575 8755 66722 12760 17257 16143 20823 10555 6508 12542 4661 12301 34380 10448 16267 56478 20806 24695 81343 15561 10196 17053 13937 5837 6804 6952 1930 15235 8910 8786 11606 25031 33196 16103 14432 19810 9147 15828 43983 putrescine 436 1010 2912 56055 262065 86590 388370 1254521 702850 296571 12291 1291286 1354767 451872 716571 2628 2452 387 2404 42931 749421 21936 59300 3330181 738645 150994 967084 158413 228667 653638 275270 1350 6108 3623 211 9282 37822 6898 358058 53287 110793 106370 356820 1411092 137812 292952 2290170 pseudo-uridine 24843 16001 8953 28520 67214 37586 85604 36806 14431 15714 8591 17401 12797 19693 16761 28510 86549 15756 10010 71440 35545 53005 41167 34002 14451 43802 32905 3701 23625 8104 22749 8500 28959 130255 1408 50324 15322 57443 16310 16556 37732 66223 27192 9195 9982 7507 23639 "propane-1,3-diol NIST" 9566 16021 4731 47850 12445 50043 42051 88666 24308 9385 20727 88926 83704 47539 50458 5611 18548 14300 11437 6975 16380 10595 21033 67933 65491 27050 49608 70306 38167 20842 42752 9355 24154 45011 22028 9288 39341 12176 10083 13309 50933 31410 26463 23505 53585 18161 37784 proline 365070 552213 1824783 844776 1023892 1182748 713790 731779 529528 221361 1087516 227693 132676 1450806 343732 2118361 2660247 269534 1065135 477732 518986 1137640 1239778 366606 1040735 422994 2061839 842527 525223 62827 57805 884891 1847824 1809754 218714 3379770 1180183 753135 371815 213424 1966040 232502 832274 173926 379634 120027 471486 piperidone 5885 160694 5444 37772 14071 15060 266655 78653 200660 85664 43205 64585 332426 63621 70249 35255 62855 9193 59156 402117 76259 84032 18401 572344 33735 91228 504270 105088 377807 162050 185360 119459 18799 12505 21993 22514 109935 101667 5649 27049 25004 143779 194052 327770 166749 420507 574312 pipecolinic acid 15126 105922 4391 26988 21969 14275 72607 41968 206187 236073 128131 60392 214495 17690 149606 18948 34701 4964 24937 41185 48768 624801 33840 33565 36127 461515 28212 7860 791173 117087 72479 36333 180390 26419 65089 112408 46859 36147 33780 417096 9691 430548 142177 67115 242377 39991 48885 pinitol 169 222 127 38527 954 91932 2211 6568 575 548 6515 528 833 249405 49344 590 770 233 1653 684 987 1614 792 1215 3806 1233 272 1223 835 308 383 1431 393 94 526 888 1550 661 1288 3113 99777 1442 600 667 4348 131 1154 pimelic acid 729 723 894 922 1356 1094 1298 881 2002 1367 995 816 666 311 1110 820 507 433 563 657 997 1841 1050 998 951 4732 1555 704 1389 1322 1365 1145 6501 429 4621 1875 2440 2191 1351 1708 1256 891 1286 1024 1356 853 1221 phytanic acid 3288 258 2475 2602 3742 2092 1271 2824 2550 5618 3378 12320 8652 1038 2082 289 531 7791 3617 4095 3304 4166 3087 2683 3454 8377 2711 21892 30949 4489 6172 3671 861 15659 3839 2887 2772 2443 3782 5246 2589 4785 3231 3869 8317 3904 3644 p-hydroxylphenyllactic acid 950 3157 734 9345 18350 17676 16211 7776 15949 9717 15538 7723 7394 6419 6558 3856 17681 1167 12544 7087 14336 10381 16929 13185 3503 7970 11223 10692 943 4123 10432 5471 3883 20935 2653 8360 12411 15583 6400 7145 12887 8406 7751 8283 10130 7613 11140 phosphoethanolamine 313 2298 841 1256 321 454 912 1835 1327 1885 1604 1619 1110 936 2219 1839 751 2315 802 1110 1672 907 526 1217 1608 1804 2424 845 652 586 808 437 1037 1161 615 1442 662 1375 1657 1056 689 1392 1297 1533 1147 160 1148 phosphate 980153 1053297 15534 230500 72903 350581 164290 143807 94918 151368 49335 88673 21609 576523 126302 397559 838487 106096 498981 431335 254059 609208 272428 5945 206212 136547 125513 312969 117070 175907 38400 131723 460742 716457 1397120 308464 99492 645141 171111 364782 417114 403524 89859 49279 174570 188475 23508 phenylalanine 288597 396974 780989 159730 288931 190431 167669 344796 630283 359613 589544 400572 317711 153084 165034 409541 588138 156075 382123 313140 505848 353559 220450 333805 353655 252845 124950 489252 192352 352357 716444 372951 279303 804497 223503 363696 572276 376552 165719 139347 102729 206241 229314 428121 374137 655662 287740 phenylacetic acid 517231 252778 170373 369864 398224 184598 346774 279083 191008 604028 546629 244429 175737 358253 116366 221020 261322 425754 419212 364222 309507 299627 357874 198658 285015 619717 195225 468948 201596 365789 319784 371822 455829 167883 630743 315453 246265 249574 53245 580882 396345 427146 453552 564529 208975 270862 374093 pentadecanoic acid 317777 279887 137004 102623 68665 61391 94628 45770 124824 273278 57724 106319 62863 59682 240230 254761 152471 387607 221875 169174 122723 208547 118900 71832 82373 409294 90039 92274 182660 223306 143861 175882 207106 92823 291416 168004 117172 162920 72448 204787 250805 262508 140887 100736 206371 148826 77612 pelargonic acid 24389 16347 13425 16163 10878 3683 9205 18492 16953 19452 31069 5074 15084 7641 11626 18922 13684 30172 26156 16751 19200 12097 22120 19332 7832 44293 6134 9556 14741 6442 8679 9035 35972 15348 17126 18812 16857 25347 59247 25390 9248 7292 13091 5967 5658 3354 12076 parabanic acid NIST 5387 3007 4829 3565 3874 4294 9991 4692 4647 6622 5004 2378 2869 3306 7553 3185 2780 6523 3423 2459 9955 4056 6354 13061 5273 11464 9115 5204 3027 3683 1614 3133 4112 2513 4291 2885 4781 3733 17301 10596 3864 10829 15135 2986 2401 1285 3236 pantothenic acid 11123 3861 953 4688 4505 116492 10139 11341 4854 6505 14134 17930 6280 7935 9426 5579 5351 1784 6325 5399 7272 1087 5345 15280 15517 5640 44705 13898 5514 6793 5474 5741 7728 6016 5798 3257 9508 7598 9528 3550 6835 6428 10253 8221 5644 4389 10519 palmitoleic acid 41321 2594 10894 1870 2162 403 2401 3745 2186 4216 9346 6703 4163 3322 16717 3115 2038 49552 2995 1352 2499 2473 5432 2532 3366 8259 8213 3706 7764 2347 3036 23580 4979 19842 19871 1606 6273 3429 5051 5741 2622 3601 2144 3228 2526 4132 6192 palmitic acid 3514616 1791851 1243658 400949 255659 353174 388153 396345 474313 657405 411488 582809 275333 245112 1439939 2267171 1349813 3880110 1933243 475841 614556 886747 541321 284076 407710 891640 680721 734342 532598 474415 395811 2185966 2567741 1682076 4576226 482142 1024634 1119867 590982 687520 652869 691403 273012 332392 867772 333210 292638 oxoproline 3608795 2014388 1848174 813208 279044 359660 406207 566252 1598299 1256824 2413935 684034 846793 333562 205429 1363565 1468335 1369845 2929618 1145650 1427781 1068220 596394 388651 482642 777579 219533 1446162 326289 996213 1359514 2600707 1495454 2033289 1356471 1282514 1699695 1295465 981142 797860 310716 736743 628632 741071 564785 727441 322916 oxalic acid 2621 4630 3882 397 149 3977 5555 7473 6804 7685 1542 11533 19909 10704 7122 1633 1951 12616 3306 1332 475 1403 338 2772 12605 1636 577 1270 14220 11023 15706 2346 3883 11172 15421 1528 995 1873 642 930 10459 1640 4275 237 10597 20300 205 orotic acid 1596 1603 1076 14426 95 39782 7701 1689 4828 6198 13349 2087 673 71376 3787 4497 4166 660 1738 5916 12338 3648 1281 497 5666 3238 2611 2879 4673 3698 963 1123 12619 3794 683 1513 1820 1332 8108 4216 6669 7983 1049 4356 1070 1580 133 ornithine 3561 52246 30527 343328 774087 442215 480249 276036 740169 368572 382712 416103 692217 290699 159145 38574 224319 6218 159862 532370 297307 398339 364560 558633 468079 318296 743889 714772 546393 506212 896495 6634 49540 568124 2560 168672 683446 404569 300141 403760 478630 372305 1017284 617756 1233582 535097 544553 oleic acid 269585 34568 45393 43040 18726 18561 52783 78102 92167 125553 22009 195566 56806 62132 290716 17121 4398 204910 17995 49255 51536 121750 91581 38759 71670 234057 114139 121493 117314 56579 55800 155045 13078 12849 113674 84909 59988 61872 106847 176686 52671 53790 45768 48717 181817 65696 51624 oleamide NIST 12582 3652 4218 10006 39666 20400 19181 29198 17079 32989 46461 15634 24137 29343 20964 21230 10583 22072 21194 13573 11897 44341 10820 11396 64297 14346 45188 21687 14098 18363 10194 2741 11666 8717 15147 43582 12507 21799 14279 24617 45280 19156 43434 10507 37641 15571 17658 octadecylglycerol 4378 23026 1305 1986 5149 2058 4338 18644 2455 10992 9123 14763 8783 2789 43776 3432 1114 507 1680 10024 8001 2556 2916 22163 40039 3303 18868 43502 8529 4787 5313 2034 6946 1685 6794 1975 1854 2404 6449 3318 5503 11136 18984 6818 4582 4756 12703 octadecanol 6653 15673 2827 1764 2049 668 1897 2920 1578 6030 2065 3202 2138 483 8467 8739 2626 4620 1413 4091 1449 4129 1467 2251 5234 4262 1893 9672 13160 2559 2272 1521 3799 853 37916 4068 3763 3103 1269 2323 1358 3069 3186 2983 5244 8489 2511 O-acetylserine 234 1413 631 4276 5589 1319 3289 6155 3264 1958 1448 2094 2088 1768 2699 826 670 2075 644 3642 3827 1262 2919 3489 2823 1439 3595 966 2331 2086 1754 298 40316 698 1341 1290 2197 1484 1320 2927 2221 3696 1623 2022 2573 832 5207 norvaline 17551 21370 3766 11108 12700 11470 31438 51831 20456 35491 9530 93381 57596 10434 29077 5141 17520 18374 25872 7675 12203 53079 22198 46722 73896 44362 18830 15627 24625 31904 35481 33679 26756 25834 11064 47960 39841 16268 23899 46420 13876 51996 51027 114861 62615 40037 19738 noradrenaline 170 209 672 9335 10702 31428 7582 3683 2177 3727 4045 7137 3801 28621 13685 357 407 429 585 15294 5059 4061 3599 10033 6069 6978 54197 3972 2989 3580 2373 755 1279 458 671 3529 3482 2068 5159 4675 11790 20362 2973 5067 6871 924 7404 nonadecanoic acid 14331 13418 6601 18878 2760 7045 1355 13287 5453 6043 3631 5880 1060 32207 2554 14781 4672 29920 7564 5477 4842 6670 4663 4315 3580 11068 8034 3464 3189 50675 5108 4331 11795 4358 23841 5839 33563 7154 5334 8367 7812 8539 3008 3614 8123 3855 5255 nicotinic acid 44192 9026 15176 68364 127524 44676 70279 86120 57894 46245 15560 74844 40353 68135 49726 22037 60679 29500 40601 58348 68039 52562 77188 111489 88927 94691 134848 105459 40467 35981 16272 57895 55392 66972 29355 59870 110103 27072 100638 37377 65845 61389 88743 51294 16034 19353 142747 N-acetylputrescine 360 13594 2511 54273 5631 78569 6713 13524 12639 1712 58935 32034 18874 9688 12714 7732 26308 267 2658 5389 1606 4212 4137 39153 16710 38347 32496 126142 8004 2730 108462 5015 5253 47413 1320 5198 61010 51914 17257 44839 3146 36973 4565 18843 163027 34437 35589 N-acetylornithine 144 420 170 3703 8397 12255 6521 4102 2632 2077 1767 3956 15859 4820 5933 409 279 519 436 4686 3271 3004 5884 20162 4694 2429 12857 4705 7763 2779 1853 546 293 671 454 5063 3238 798 5387 3004 8334 3237 30789 11678 6850 1476 14724 N-acetylglutamate 12893 17948 2552 4209 794 2149 16158 15974 5500 6358 15803 13306 8749 1209 16206 2606 16902 9079 14149 4434 8920 9070 3379 6877 13928 8320 11533 17929 3150 11226 4374 9624 20839 39211 5150 4919 8077 1820 8807 4596 1880 4906 7922 8751 10736 5027 3567 N-acetylgalactosamine 391 634 137 23133 2243 20393 1415 2475 1679 1439 821 1649 1139 45633 2034 19510 133 5243 1325 26264 17550 377 3071 2806 269 3018 51121 539 383 1476 220 116 2481 1184 241 1019 1755 3786 209 272 14139 961 187 1123 612 131 2282 n-acetyl-d-hexosamine 1207 308 1773 25087 7437 2604 21195 4659 5528 3937 970 1963 1139 10526 12678 365 1546 3258 1149 28951 29149 13629 11283 3728 2062 5243 8250 947 16553 18212 10949 2352 6964 9892 1334 1523 1160 4609 13404 19128 37466 24824 1809 6796 7685 2588 17464 N-acetylaspartic acid 2528 4806 1120 28463 70741 15933 37510 30960 35966 13968 26277 31632 10005 85961 25445 1926 11720 6552 4887 8350 25586 629 30404 2489 22367 9208 35234 18893 13094 27553 15383 13230 10466 17535 10168 2908 3165 10990 14706 27353 19526 20210 7579 20182 21067 6001 5304 myristic acid 341533 43677 46525 10979 9656 7174 11796 16431 12611 40193 20287 32491 19844 6414 53585 99790 66366 227789 103104 19748 23392 38666 25619 11069 11969 76823 27752 18413 31527 30908 24918 195467 111537 118710 209627 33208 44643 42612 30480 45099 32152 27211 15516 23291 31468 24426 20646 myo-inositol 22996 31536 40888 282696 379127 375688 180303 437581 286463 267976 166782 316685 215612 1167816 335316 29922 24343 29420 14896 138532 453361 70078 212508 305868 284374 186068 142420 102098 71762 295991 41442 32368 54459 32855 12101 37953 42868 83855 71568 60878 248351 116747 93764 234423 101159 88338 473890 methyl O-D-galactopyranoside 978 434 672 153050 10559 585559 4221 15154 12672 2881 3700 15857 7198 247970 3374 3589 451 1492 1492 6915 13011 9099 4358 13490 4274 3022 8957 2073 4546 7499 5636 469 3403 784 3619 4067 2682 35430 12754 4382 517745 19721 10649 9977 4940 2547 13403 methionine sulfoxide 27255 25247 40868 51251 49545 68117 54505 91586 66644 57646 37406 63476 63737 97308 92306 32596 37602 28631 26340 56294 186984 38012 47796 135277 53256 84053 202361 35338 38274 45313 39191 13655 127433 77172 13500 59336 124176 55479 94142 96911 140438 71960 107661 91042 49515 26180 132365 methionine 121836 138739 435370 135265 173489 140465 133483 267045 471777 195821 203701 292143 368092 380031 159444 181482 275967 94374 178574 262633 217471 180906 123407 177734 162910 109899 23287 239712 219621 290226 429213 177293 124976 237681 59017 172650 205681 162540 60573 103686 46042 136739 188220 310121 356694 386405 149004 methanolphosphate 100 1227 2470 4350 2106 3446 4800 1964 2065 1401 2247 1961 972 5134 2031 2218 1863 2082 1889 1584 7145 2097 3604 2190 2871 3316 3703 4034 2004 3467 74 2729 2065 5373 2819 10926 1613 16529 3544 4519 1947 6337 1628 2285 1444 1243 1920 melezitose 463 153 3680 236 5674 224 187 170 5195 4518 27685 118 89 4668 227 131 5242 1381 1477 539 2419 406 919 122 179 1160 573 219 14304 7454 136 403 297 115 999 1965 10379 862 6508 1021 3543 3344 18546 1806 79 1018 13780 mannonic acid NIST 403 275 2580 20541 10083 324423 125880 1646 559 1743 2114 2131 489 8156 3506 7875 555 2596 2541 20450 2038 16574 48757 1124 7940 3029 1335 2168 6756 4085 183 420 2141 976 557 11169 2727 23728 4404 877 19118 8844 472 1736 1426 301 2331 mannitol 13808 483 1831658 10342 26571 11345 17590 5666 20669 11951 911220 6262 3345 128249 9496 241968 15990 165294 8186 17001 8543 10516 76849 21116 1228536 8819 22243 107377 18652 10983 18560 4950 1506 7763 2735 1348612 31128 30154 9723 9315 43996 6766 148288 14851 9806 17347 16675 maltotriose 1043 107 2538 739 794 3255 149 100 517 464 5516 76 201 2242 139 616 247 2652 184 622 1801 1522 1494 120 110 696 1295 150 294 333 205 467 1006 435 3002 3405 382 6094 638 664 526 1280 226 558 79 208 400 maltose 3054 770 9604 12800 217709 20356 7059 15281 5838 14126 30969 4022 2545 62265 3091 18050 1276 18457 508 5964 3293 7989 50115 5537 4919 12276 9987 8551 10729 19199 1218 1734 2047 1035 1593 16161 2139 9592 4991 11202 9829 6408 5646 724 18995 1148 26784 malonic acid 3958 8505 1891 3127 1872 5189 2938 4877 1298 2632 4755 2034 1976 8737 2204 2215 792 3262 2618 3544 2607 2061 2586 3142 2588 3454 2176 1889 2388 2645 1666 1315 15010 983 8158 3734 2790 2265 2364 2564 2503 3534 2375 2122 2255 1370 2418 malic acid 30448 40737 28527 17594 1932 20364 13404 17348 4887 9102 117878 3438 4282 20746 9238 17296 40499 87960 24872 16882 19896 9585 15013 17556 42895 5734 14434 11476 6729 4651 3835 7003 50317 46410 6125 15456 44509 19632 10008 8398 32231 16602 13199 6791 659 9691 2445 lyxose 2325 13578 2863 328251 273359 257037 66675 81224 21596 92139 14908 24495 9842 545454 86287 6234 7175 2403 30590 114805 258273 105946 204649 49076 7579 265687 327725 5321 168894 126033 22072 1087 26687 4312 1006 17965 115767 45517 233882 94084 286637 176122 48819 7758 27779 7590 99776 lyxitol 63554 24681 40164 125870 139730 223006 546983 40645 17493 19849 650647 41451 7449 53412 26332 260480 24806 151980 40508 49536 64600 59735 172845 40565 1328859 27157 49150 28686 202437 22996 32614 15876 57262 26725 11305 100106 166538 157086 107282 27534 800236 17721 102077 20822 16241 3513 77646 lysine 282 742 97727 206344 856650 247251 519263 201282 760532 441275 256034 318438 557914 748301 292616 174523 181642 1554 257450 574380 341852 326716 200896 827597 625487 326000 614914 789980 715546 398496 745048 338 2311 188236 449 333817 456448 272367 373023 362474 427804 187394 3025335 545264 1136892 613140 626193 lithocholic acid 1274 1198 7458 2471 3450 1382 7063 2887 4986 5025 3956 6245 1315 684 3550 10474 3560 21604 3807 8703 5292 3950 8291 3129 2422 23795 10123 6289 3714 8084 7769 6679 5626 1252 8495 8715 35889 23777 5291 5597 8328 9418 3901 8963 701 2397 3114 linoleic acid 37649 3086 11744 41699 71261 93541 93024 76653 101241 94454 207030 40989 36353 74419 199634 2844 921 41520 4938 70522 41358 533464 98212 26450 18573 211940 57883 75454 135012 55167 38190 27793 8919 12608 19290 99155 49224 64067 78050 153750 47053 95104 54502 37001 211967 27502 40216 lignoceric acid 16715 39208 10172 3139 1001 3321 2123 2910 2900 4515 2332 3341 1986 12717 4346 59019 6274 163356 15201 4696 1642 6125 2970 966 1264 8668 2732 2524 2749 1072 2795 13176 19370 14843 70751 4519 5295 10818 2425 4163 6097 537 1369 2341 4404 1670 1203 levoglucosan 391 1707 696 76194 88650 116348 113413 36837 15339 791 4219 17744 4308 22261 2705 47214 7043 28087 26613 19460 48974 878 65507 4299 341213 13237 33380 91281 2099 11015 5372 372 10230 5003 1083 19837 37870 41349 69391 30397 208619 61071 20018 1377 19029 3195 69355 leucine 4156730 4492686 7037477 2134888 3079125 1857377 3032405 5345526 5555459 4760647 4628682 5939463 6467195 1745254 3188827 3730855 4113688 2062739 4926087 5500740 3728264 4596784 2888393 2736246 3750845 3576823 2810633 4628322 3219896 6238962 8029234 5276619 5116304 5767425 2578664 3231953 5227099 4346040 2450521 3800917 1339964 4027941 4138327 6118682 6424741 7228350 3856104 lanosterol 31518 43911 46895 587 467 386 1471 977 538 1127 741 897 834 245 586 58708 15714 240626 27891 1127 509 733 808 572 909 1581 440 781 170 936 1088 31734 39517 21778 98613 1174 3394 9693 540 859 770 859 783 706 681 467 848 lactose 591 741 2016 1163 1270 2777 1271 1196 808 916 5966 1296 814 25033 2214 1846 490 2070 1635 332 1364 4044 1332 936 546 1254 7981 422 568 616 471 833 1934 839 1291 10252 882 19469 1068 2700 1651 3738 631 700 538 294 444 lactic acid 34664 143704 45270 3164326 2809762 2305955 1341238 2456674 1966361 1426853 3443113 1978421 1542415 2765464 2988534 67112 361415 69180 396326 1384909 798544 2120647 1657505 2502760 1422140 1352630 1858920 1178919 1971819 2591022 1951216 151976 322708 559428 108101 1145956 1187795 2415331 3014213 2414221 863406 2199594 1206590 1938104 2364782 1472694 2751696 lactamide 398 904 328 20835 17070 29077 21742 11392 9248 498 12209 17466 9022 31737 14066 494 1990 581 1627 5724 9793 9240 37604 7226 5966 3637 14668 5764 3011 14054 4475 946 1549 2395 639 3208 4272 3287 4737 8185 31273 9310 4748 7550 11589 5564 9788 ketohexose 206 547 419 4253 3436 2052 1651 1743 720 1053 1557 817 1468 6328 658 335 149 247 192 1537 2408 1646 10982 1257 1139 942 1120 723 1502 600 621 455 498 187 260 386 662 2887 1332 643 8768 2569 2049 1689 564 503 1165 isothreonic acid 1955 510 1424 2275 1995 4994 6752 3434 2516 2593 5836 1705 824 4650 3352 4478 2584 2794 1586 2151 3063 3425 4157 3065 3935 3545 12954 5743 2841 2706 1222 1848 2377 2982 2080 3602 1666 2796 3561 6275 5528 5349 2837 1776 1741 673 2133 isoribose 858 2209 575 13710 58190 15823 42888 41350 10260 9025 6771 20233 3030 6521 18554 2179 2063 749 2319 30288 40406 6726 18090 33165 6625 8843 25695 5313 14292 10085 7969 1574 3219 2095 2548 2480 3421 3860 3973 4691 18193 25377 9388 12937 12161 5138 31932 isomaltose 791 369 869 5202 8960 26732 5406 1052 606 1268 2674 2385 449 187120 2190 1197 488 1201 555 1571 1930 2319 8156 4833 990 3937 9966 874 8152 3975 319 443 1074 523 788 854 937 12957 2476 1991 1634 7713 603 441 851 318 3676 isoleucine 2476994 1732329 4225394 1006504 1716725 826506 733372 1781398 3045722 1669521 1486697 2824907 2489533 1298349 1115906 1577373 1691430 854979 1331778 2037676 1201816 2589214 1434924 1480036 1408267 1617942 1766946 2989677 1236511 2358756 3166976 2668200 1997965 2852788 883576 1704604 1704509 1445083 894180 1831277 766612 2145028 1346838 3865030 2227161 4566676 1716700 isoheptadecanoic acid NIST 285409 78410 157843 29556 17517 12910 13911 14842 23095 64922 6753 10107 9384 20851 27071 135683 19122 154619 149236 38081 24994 55774 32258 7856 6169 107084 11569 6164 18866 47360 22969 106310 91766 85864 97542 32895 46659 54228 11624 58772 56202 24162 6420 19020 66325 50837 9279 inositol-4-monophosphate 3606 2136 537 739 152 349 146 262 713 721 1646 578 346 301 225 4603 1068 8010 2752 1032 400 705 506 241 464 860 748 544 855 240 296 2458 2180 366 6556 1310 1209 2530 971 736 290 543 289 269 442 323 163 inosine 418 728 37202 302 4528 192 251 463 303 1216 552 151 143 282 437 1449 149 1353 393 3464 771 514 526 248 443 851 672 537 206 187 176 633 549 109 1984 4276 908 7345 465 461 590 989 161 225 220 109 441 indole-3-propionic acid 3049 891 609 2359 3869 20393 4598 5527 7831 1985 944 5913 9318 6822 7302 19510 1264 2439 625 3472 4888 3373 3071 3983 10465 6154 3476 4671 1344 7174 4739 1081 4487 1184 1773 1149 2347 3786 301 685 13891 5843 2103 6464 3578 6341 4660 indole-3-lactate 3000 384 1681 9876 9253 11356 16846 25315 21947 48066 23397 18730 38676 21272 12936 6116 8781 650 8613 3565 9974 9014 13843 41183 13987 6896 15955 6876 36992 15748 12451 8242 275 5680 3257 3996 16501 5834 7879 5602 15234 8055 13562 25089 22847 10617 36390 indole-3-acetate 11694 5446 2468 8800 7891 11218 29194 35126 27148 35444 15211 57904 42604 19517 5680 3200 6348 1249 13292 41795 5284 21737 9132 51256 21185 23612 7412 21009 19920 59539 75886 17193 7649 6495 16345 4993 10382 6079 2574 3499 8717 17993 23714 27850 34094 63237 27395 hypoxanthine 22788 43682 31967 146975 71864 105985 219551 100070 61862 139230 270450 79341 36244 234200 125469 54171 61073 111430 55150 85912 277210 89642 143984 194019 313593 219236 419178 365840 215266 36482 45290 27638 174090 110933 13916 128700 150990 86194 330468 101315 81692 123248 270680 80966 58526 24630 198200 hydroxylamine 1549009 1061853 384709 942206 816478 637758 783015 662082 659788 1635653 2021094 892703 679214 912955 569927 1088533 924501 1467707 1418267 844519 769626 895699 1671386 700882 709724 1557547 498491 859430 343812 976209 917093 1216105 2213230 1076037 2267747 928787 1183061 1320430 2395086 1358824 952198 1132687 687329 616885 839372 97255 600488 hydroxycarbamate NIST 13076 22626 9754 60541 91518 57725 60296 60018 27656 67259 61609 45964 81257 86014 45347 34830 31906 59948 31198 27195 35823 37783 63352 87099 53708 87912 50633 27996 40494 70300 46507 27271 58148 18367 48788 40129 55649 54662 71592 53128 74208 48964 89038 14162 59768 21310 113188 hydrocinnamic acid 20754 59543 2152 91459 183403 37805 192063 165336 261947 338569 40991 92923 990155 17825 442737 4135 32278 2711 49945 152951 447863 94926 153994 286378 46996 280258 160214 215471 338995 135932 112992 4798 29082 160469 7138 120970 105959 80843 173539 133750 67297 300624 158886 411620 151516 115507 213179 homoserine 1113 3009 1441 4758 8347 3047 9308 22108 16131 9830 4359 13315 18048 3344 19277 2121 1759 1734 2324 12574 16702 7491 5754 16504 6279 5395 6397 3764 12932 24649 26577 2566 5874 1975 725 6021 6345 8469 4527 17171 4011 24977 6340 26870 18145 15822 18901 histidine 228 732 62399 28795 65745 62808 36922 83029 168089 32004 26336 63205 67027 25818 20466 11561 12310 913 882 63084 4749 39358 31194 56182 80510 23010 94427 2686 48989 69595 97456 1459 1057 13363 283 46945 30333 19690 44808 25340 18529 2797 222610 480 90966 72080 2723 hexuronic acid 4048 3592 9207 49962 395366 468458 342212 496019 110690 10478 148296 135090 47172 86503 271304 1641 18146 4187 6093 166378 51682 64880 648943 315756 640014 32831 51692 392295 60758 42816 15249 3041 8091 2733 2618 16388 7882 13365 51196 86788 365123 351352 38274 33677 36216 16402 26041 hexadecylglycerol NIST 7835 30134 1713 1667 2696 2600 4630 7452 3194 7856 3892 4977 5133 2137 18000 4753 1962 2172 2695 4620 4611 3174 2798 11796 15863 4916 13140 17807 2761 3177 2849 3029 13211 4917 10030 1831 3537 2188 5076 4368 4795 5030 3291 3072 3080 3270 7211 hexadecane 13988 11332 5900 9217 10427 7183 10132 8630 16683 11576 7347 10915 8071 7194 8196 7357 13687 10013 11949 5932 12933 7244 9742 6880 7610 10573 7938 8959 11461 11836 11700 4126 25816 16279 28162 7985 7686 7433 15870 14399 10897 13402 6616 10447 12719 5397 7168 heptadecanoic acid 201075 249496 107143 61554 32112 30347 57384 50112 61012 120514 34289 70273 41710 12233 97641 128248 59100 397931 99492 58781 55271 93122 68833 32199 35645 187142 64428 54302 56012 95434 93890 140904 142539 75591 241753 73514 71433 98426 55867 119299 110848 110941 35933 65237 132459 72278 40314 guanine 540 1063 7408 16685 8865 17996 11543 6662 5468 8309 4831 3111 187 10984 4887 1455 986 3542 7447 5812 13427 16177 18444 6358 10512 23961 17296 9582 15530 7026 1265 932 5946 1490 323 22541 8919 6429 41417 18514 24572 17987 5743 4797 12437 790 15055 glycolic acid 9320 10395 6138 19475 38837 18993 30496 21720 11172 22877 13865 17840 18879 16326 34227 8764 18559 6640 23815 30013 17631 22122 31184 65330 39975 32560 137281 60489 25679 24384 9461 21340 12291 6033 6684 20676 33926 16222 60185 25386 20283 16510 46978 19681 13328 4542 58791 glycine 1189601 352958 1045367 650695 806007 824294 1008480 1034066 923507 974016 820991 695851 622586 769049 624784 935777 1259365 282286 1168870 1204034 966688 858569 912888 755060 601620 709364 668443 1972359 994668 1100906 969063 1451074 857223 708080 528230 872016 1377179 702597 653716 944798 790460 853081 1043803 1035335 911767 1235287 698060 glycerol-alpha-phosphate 14439 11315 5954 3289 752 5326 3461 1619 4261 1895 23168 1563 1448 4820 2788 4676 3327 9255 1167 2834 4186 3606 1819 1448 6071 2158 2992 5282 2085 635 1539 3845 7735 7584 36788 10323 3964 8221 3077 3084 3017 238 2156 894 1837 1752 668 glycerol-3-galactoside 10668 849 1695 4342 3459 36752 4873 311 2864 2395 2966 507 259 180606 4384 1304 707 3588 2377 6309 5743 3242 3005 869 1374 3136 15295 2325 1050 2123 1582 2316 3577 3649 3025 2872 1548 8764 1743 3766 1895 6498 1441 2294 1581 1267 1561 glycerol 255890 201844 338242 512872 523278 1301140 1747902 640439 176839 363595 1154139 252299 192052 2272657 741430 161225 203770 842674 154396 843247 514119 1045585 609749 113299 213551 525393 918808 248958 351609 392878 286858 403861 374228 147851 522783 498890 219082 590401 319382 460910 300424 538967 325540 290831 1044373 277429 304910 glyceric acid 28379 9664 12363 47019 141253 110032 33886 53937 68409 61289 54963 27902 13545 69096 83482 53733 39878 13960 79055 203904 131720 134959 147163 447040 431981 160813 348479 47723 75601 5701 20995 27433 32426 55365 7522 26378 29211 28320 195871 60451 129202 153196 216591 40403 7661 35540 176070 glutaric acid 55122 10524 5376 6412 14459 5137 41317 15519 15886 36034 19712 12251 30483 3599 32803 12235 32212 3915 11230 12788 20525 24471 35524 14209 10722 25446 20272 17887 51082 12781 7557 22432 18762 19450 2616 19354 69961 16864 13134 19475 12501 8845 20762 13853 9046 25526 18924 glutamine 478 23078 6340 1100 35415 1331 11020 4537 5057 3227 5491 6717 10143 4199 3227 1716 486 1037 1715 2167 6964 2512 1634 43386 31888 2280 8785 7288 10586 3565 7436 766 9937 745 1032 136146 5103 4003 5736 3986 12130 977 61971 24791 4785 2684 36649 glutamic acid 105241 548741 930794 583423 590241 571611 754148 767785 1229659 542524 617196 697979 984974 397024 408318 744609 1164423 104371 686463 1038454 1301990 862785 228817 1350814 846825 618565 576705 1059055 555513 1222262 1097160 317958 931419 1567417 30361 888235 1369307 893296 498176 636773 540439 477121 1268239 1755691 1185613 1785939 880011 glucose-6-phosphate 380 172 99 2849 422 176 525 1261 701 506 267 411 251 7252 1295 601 530 1261 424 2408 1143 919 1825 130 252 759 2426 641 95 481 195 108 127 1021 1270 1487 270 2169 1239 1045 1644 4562 195 301 153 115 221 glucose 3517 1060 17521 1355354 51371 1695115 11661 15082 3153 2298 5153 13915 14914 2079215 122298 3531 861 11063 1054 263524 48616 56897 41022 9195 16148 2752 794822 108659 5020 3380 5352 4522 4975 3087 16338 1262 2170 45197 20383 28411 1589810 398863 1908 3816 3703 1390 20123 gluconic acid lactone 56 571 1588 41978 1922 86276 13237 1729 480 379 599 569 490 48594 1684 317 315 1187 183 2567 2030 2212 6563 1197 1616 340 22885 858 1015 520 229 240 348 420 475 1631 228 2141 2366 2465 41035 30529 309 205 446 128 2021 gluconic acid 403 161 2580 20555 10595 915368 692 424 504 1500 2374 132 80 5101 11903 8760 634 2605 518 20450 6340 16575 48757 16725 8182 2674 380921 240 6756 4085 960 377 2141 976 557 11185 650 23791 715 877 4527 8844 83 1736 2629 301 2331 glucoheptulose 445 207 691 3133 3589 4431 5595 3633 4986 1091 1357 1398 1291 7447 3874 511 220 848 909 1655 4323 1957 4177 3021 2532 1502 2718 1266 3719 1949 1628 374 891 859 971 280 447 2031 1578 1309 3564 2814 1135 1457 1422 781 926 galacturonic acid 1623 821 779 874335 469291 540848 94293 144016 106953 78427 181192 47078 14718 209088 73252 4205 6755 2015 6458 177974 601643 68428 710467 361218 762937 32487 550744 186898 216888 46649 16215 1560 17907 3117 2405 17252 8215 32868 1065055 100105 404447 384518 42442 39596 39329 18426 475602 galactose 2191 6312 111556 2617245 316405 1189258 62575 9833 11514 9876 16628 10136 7053 2733896 719240 38445 7706 8692 4755 1657522 81681 359555 239491 20511 19782 21299 65949 13136 9784 9335 28701 26755 23542 19943 92856 8675 10524 16335 75736 168255 2307958 2370932 3662 21329 8935 9951 71279 fumaric acid 26701 13590 23528 4090 3380 6005 3727 3020 3438 3430 81834 2031 2092 3463 3704 14116 14899 59063 11432 6007 3803 5560 5966 6000 13248 4405 2816 4483 1603 1157 1989 9617 20923 32239 7683 12473 20866 8347 2978 3652 9923 4694 4436 2807 2045 1834 3167 fucose 14363 15852 5220 482762 506288 346499 243533 523461 156021 83427 92538 180092 85096 104800 292718 22574 51010 9864 117318 142648 575269 72207 464581 415895 534174 65491 357975 139062 130658 55037 20914 46206 78618 32385 5882 17849 28348 35451 643004 111229 358127 262725 48190 56765 62539 23527 696642 fructose 1420 522 2036 23020 14149 106331 4474 3632 921 323 3262 2218 2065 371381 3526 5182 673 8740 332 7854 5277 2693 2071 1388 2030 1160 7154 2134 1907 1017 950 2066 1830 935 4211 2344 1700 2152 3093 1633 4817 18007 1203 2064 761 222 6087 ethanolamine 68037 33814 263704 222166 265477 166596 490762 307421 120852 216472 347589 490571 392910 401207 366420 80408 83160 170007 49010 190562 176838 113779 230421 258609 1154050 249672 484714 242890 653860 159840 142785 187586 604527 93776 78904 220377 325238 130821 176583 71174 190575 132649 619257 187558 126625 134488 558230 ethanol phosphate NIST 196 182 98 3634 958 1090 683 2032 7014 3794 612 5711 1550 1637 8174 212 276 496 442 2647 4285 1545 2612 16876 18421 19349 143868 783 2921 438 404 118 762 1169 793 1049 628 473 997 20819 33179 56191 394 1290 1642 1714 3586 erythritol 1349 482 8069 9547 14965 43656 27324 8378 5717 3577 43317 3041 2587 25014 16511 19263 4023 42486 5818 3212 7336 5058 9127 6984 25246 6399 8512 15628 5537 5501 1691 3609 5407 592 2075 2116 11224 7790 9569 5398 15738 3190 4063 4560 8809 1601 9127 elaidic acid 232875 4549364 2179446 155753 87812 571298 520720 485333 370019 538854 181902 688062 200629 307929 770878 82993 6271 82105 65327 237298 157482 587275 413845 187875 318461 754820 569821 620921 522458 131944 270942 155540 63565 470804 141043 330705 108653 214508 406913 361038 204783 238579 274044 216457 773707 1388826 281646 docosahexaenoic acid 2047 2747 605 4849 778 2296 1235 5839 625 5459 1958 3440 3687 1558 6426 1516 347 1227 648 575 1580 2028 10418 2142 735 615 1262 4170 2858 1582 1625 1243 1674 840 3867 1244 1003 1358 2175 3467 913 2273 1092 2099 2370 1493 2883 dihydrocholesterol 15059 26340 22029 3968 2225 2764 3843 687 3646 5908 2841 1652 2241 806 2522 15313 201 158080 8099 6009 3411 7176 5024 1798 1283 11255 1331 1064 562 1543 3334 30502 21698 9074 31131 8275 9059 12213 3642 7044 8524 6945 1296 2320 3035 175 1909 D-erythro-sphingosine 2261 188 881 1907 4207 998 6335 13678 8597 7975 4650 20800 11669 4552 20733 2537 881 2123 1627 7308 12260 2128 5817 30730 14986 325 9765 10469 10149 4728 6173 1446 2395 749 2672 1546 7794 936 6224 769 2611 8226 9132 14094 3131 4800 33695 daidzein 192 90 124 2022 961 8120 2565 497 208 1353 2515 184 155 21176 1850 101 118 177 438 521 699 1617 1347 884 1008 2032 1181 1490 1537 887 87 199 400 63 512 464 1036 665 1962 2121 2834 767 778 573 1091 58 1606 cytosin 359 338 365 4864 9323 4386 1424 8268 12210 7829 1190 12556 2715 14275 8840 279 503 669 485 387 6877 539 3860 10133 5786 5782 12067 4147 2698 1239 1008 357 617 132 332 485 1086 1643 5649 1468 2077 4807 809 5554 589 494 28007 cysteine 231 2726 3881 738 1961 571 2240 2658 11640 1258 5303 8802 12815 1293 872 3262 11672 117 2269 5579 3674 3865 1406 1227 3169 713 1135 3699 3973 2183 5967 795 2686 9191 168 4772 6210 5783 585 1833 671 2891 1786 4270 3940 9248 2673 creatinine 773 307 4445 20453 6160 19673 35812 1558 4690 486 1168 1100 856 19775 2324 2159 721 823 263 1636 26948 939 3364 3259 3741 648 884 3970 6287 1896 960 511 8933 716 2122 1014 934 1264 814 1041 4965 21470 1856 2069 4542 1040 2394 conduritol-beta-epoxide 187 109 112 9594 1441 32389 1555 11348 557 693 3907 953 235 73527 14155 288 175 185 238 656 1831 787 938 1934 2896 2402 2406 1537 1041 1154 226 576 498 178 248 638 1226 661 2074 2268 29333 1258 320 832 7637 90 1576 citric acid 3658 10616 20735 58582 1532 8307 25456 7800 1280 4966 13021 253 232 429465 4343 39628 3590 78040 4567 2361 5446 4792 4218 3321 25505 6179 13106 722 9394 2068 3143 3006 152622 8868 12599 7775 1975 6033 7582 6281 49900 1993 2609 2837 6697 643 849 citramalic acid 1097 3387 441 2490 3040 2781 3178 1086 669 4804 4172 797 357 1006 3946 8533 1737 1164 1773 10974 3734 1790 3154 3455 2001 4279 3900 1776 1635 991 380 1619 2637 2114 779 6663 2511 2099 4919 10091 3370 1785 1806 658 772 395 1265 cis-gondoic acid 2705 199 851 2410 598 1699 1648 1387 1938 3696 414 3454 515 385 123 6543 1669 2958 4614 3106 3452 990 1254 1198 4172 3891 685 2180 1494 1386 1273 1946 4323 2206 5189 1141 5434 2884 177 2565 2065 4915 2161 1385 9081 3345 678 cholesterol 68291 291885 39239 62582 75392 47097 107478 82512 56547 97727 110802 47011 53447 19801 62417 321136 31729 4064889 51362 129944 100833 45883 98198 90837 85531 209714 82450 61604 30490 48065 61840 109099 151636 94999 353541 89309 49938 50256 185145 113244 82409 121902 52380 45116 36712 26846 110259 chenodeoxycholic acid 1896 432 980 5457 7468 4238 5345 96524 11603 12772 5643 20163 13575 3590 9615 3420 3769 2598 2298 23651 14447 3719 4445 3143 5017 11953 9597 10824 6615 14291 19587 1596 2766 1107 2726 1699 23328 63119 3394 6219 2834 20758 8553 29899 5999 5319 16562 cellobiose 639 447 7447 2846 3355 5620 2658 2016 1689 665 2610 456 995 21998 19495 1074 301 1847 1809 3586 2777 2870 4079 2554 4182 2542 4199 1085 1316 375 668 1796 844 732 4883 18386 520 9828 1956 2516 2914 5936 2373 1040 714 562 2508 capric acid 4000 1174 1408 746 727 366 576 1517 591 2073 2165 887 1048 365 1877 862 647 4923 1374 891 1335 745 980 2201 782 2678 1467 967 925 576 1513 2508 2178 1500 2085 895 951 1388 3528 1969 424 813 1007 1860 473 387 3135 biphenyl 506 590 490 1010 1796 1702 3651 725 5995 3230 745 3998 4861 1287 2864 1604 1958 643 1296 6702 3033 8092 1239 3558 3209 5602 4005 641 3918 4621 3791 589 3932 2259 414 6198 3943 5325 3745 5751 2658 1638 5244 3572 2610 5194 3246 beta-glutamic acid 7244 59862 1732 1399 7576 1582 15204 2558 3492 7724 1931 1415 10702 1376 6837 6418 26368 34995 26873 4816 4061 9216 2715 8587 2266 27214 3214 2752 8530 5537 3492 7741 39421 27790 9862 13498 25542 56095 3745 3481 3274 3824 16569 5298 12422 3008 4057 beta-alanine 41344 60376 29241 66511 88428 50293 148247 86309 256022 148725 89515 214876 198816 40006 120606 74339 99282 28714 64543 73037 125917 87384 94427 126039 79187 111894 108468 98005 164215 143703 229477 88853 134397 146982 40057 67035 95803 110074 124829 113551 56618 109201 147022 185321 127216 125447 94932 benzoic acid 80657 65575 37443 123201 252038 220867 479523 123023 6080 181459 255749 111845 88815 79151 170186 59747 38568 71574 91682 59538 30641 94927 170220 146374 80018 112527 318715 745099 242923 197504 109677 55938 125792 78192 107698 107685 91862 70962 328110 301366 44060 94852 239432 277761 43136 45957 147730 behenic acid 79958 123212 23376 18229 10996 12384 3007 12650 17957 23338 15752 12638 9539 9188 20794 89512 33123 354943 42813 12325 6100 13460 8596 18604 11236 39339 10372 17610 10485 16040 13327 45803 60182 42268 156594 12748 18701 31377 24218 14427 15247 26066 11893 6753 11114 11681 14746 aspartic acid 422334 412914 1729363 292523 112637 210669 238412 580932 902906 229434 1434629 463145 372971 401753 143468 651255 1032456 482970 598511 295752 906164 428641 203242 425891 427921 107701 199008 311982 187111 604154 551498 614673 885879 1309872 244197 403363 351001 322651 302554 255520 108776 396729 577391 821942 924986 334341 363190 asparagine 504 178 25607 4115 2522 2018 2643 1701 2950 735 1871 2372 1776 2683 1087 522 517 1561 364 1316 4515 1589 3001 2030 1564 1531 2453 700 1362 511 776 133 1057 3308 332 6645 956 2014 1469 1349 2293 2062 3371 587 2005 1000 2532 arachidonic acid 4860 1431 706 2234 3668 10941 3471 8280 2583 3317 4684 6783 4963 4298 19741 943 1757 2716 1150 2775 4037 6813 7431 3439 4885 4954 2150 4771 3879 3172 2105 8274 2180 2506 4415 1771 2839 1876 2659 3463 3297 4941 2449 1794 2955 2516 3377 arachidic acid 249322 245752 85233 58056 23381 59285 38883 23486 41669 58978 25549 34348 7714 17181 44667 356549 112097 502416 121066 42995 11994 89391 79479 19849 25797 89907 26731 33653 14669 64419 34624 138719 268734 103870 497494 95531 59043 108764 63352 65528 94231 99984 13622 21585 69227 43233 15097 arabitol 63682 24681 37419 125870 139730 223006 546019 61408 28082 16890 634419 41451 11875 6674 76013 260569 23503 152586 5743 23301 64600 57902 172845 20109 1766427 20456 49150 437592 190958 14652 32558 15801 57262 27436 4494 100161 170852 156860 107282 27534 799549 58414 98916 21135 24082 10234 77646 arabinose 30721 6891 87611 49850 158017 278204 81814 56268 93983 51468 65559 31760 27850 157302 79218 31647 14982 342022 50972 8515 439932 99088 253884 54895 17874 146090 418377 17782 46715 41135 58630 20604 52218 46636 9922 3077 99366 161881 116621 135163 179606 316273 33041 12641 20772 57765 113200 aminomalonate 1397 726 5481 3990 12769 1005 7601 10311 1852 11314 3743 5924 13084 9382 12291 5826 3750 2280 7471 6480 7245 5643 5134 19008 7668 9033 11178 6029 14435 11888 10354 2153 3354 4024 3039 4194 6787 5881 23767 7615 12099 6128 18579 14322 12737 2180 18025 alpha-ketoglutarate 12431 8506 14101 6552 915 15179 3276 909 1459 1508 10907 478 808 593 2379 18506 8900 26690 7062 4355 9738 848 850 3225 2152 5724 8146 2472 1274 1507 1036 15185 2709 18128 5770 5810 6244 2643 1121 4260 300 1531 2420 1292 754 1706 969 alpha-aminoadipic acid 5828 25579 3385 3376 6664 2947 5635 4919 2200 2522 3756 3716 3870 1492 6698 4956 2279 8715 3757 2697 4455 3225 5129 8120 8641 4736 4561 4131 1460 1398 1909 1496 14266 8507 3283 2731 4631 4286 3207 1526 3500 2866 4983 3601 636 1464 6955 alanine-alanine 599 4651 4684 5832 13086 4733 12202 11726 39784 15072 5476 18476 11554 4373 16208 1758 7570 6008 2594 13407 20744 6820 8799 25677 6586 8461 9462 2949 4535 14814 12599 900 8271 6022 2075 6434 6525 9336 5513 9972 5415 8293 10695 16946 12797 13503 12287 alanine 7268976 9751838 7924379 12399904 13749838 11769911 17402590 11941878 10832915 18533625 10858884 11972540 13678934 7813518 17006792 10498658 12310084 4430314 12604338 13203083 11848687 12629202 17706149 14142985 9022522 19238675 12339071 9795981 16236482 14116967 11098525 11893990 11650917 11026471 4832990 15180545 13379896 17295284 17045653 19207214 13190582 13249270 15221838 12810732 11203686 10698422 14116015 adipic acid 73431 59614 21771 3828 51471 43149 23832 49002 11169 16764 85807 44070 16295 42122 96215 55174 47952 81646 62469 10412 84385 9136 67530 57969 31284 30788 30447 37696 81868 77501 32779 57209 113181 49008 116280 43999 55827 63364 102245 35197 51960 59666 45608 30346 58728 30391 45511 adenine 5007 2253 24873 15423 1438 31343 765 171 1308 1224 25004 2369 94 20515 4714 4853 1319 3786 2014 1212 3059 1535 2661 2438 7203 3698 1891 491 2982 1438 1037 667 3471 2283 3645 1297 3293 1839 3709 2311 15461 2811 5202 1440 2761 786 2748 6-hydroxynicotinic acid 23782 19848 2089 9927 3582 2756 8918 9913 24007 16078 7294 19432 16072 1524 14165 14180 19848 4053 28892 7626 9106 4243 10459 8209 2678 5495 7645 2440 6964 24515 4700 26731 2518 21287 25259 4181 11128 44008 2833 16268 4129 22905 6321 16495 9029 11895 8131 6-deoxyglucose 44763 24439 1872 1315114 960374 1089766 757362 921994 226908 219709 993888 337810 211939 389573 652609 133003 83535 63859 114668 244501 1142178 222993 989750 861382 2884466 285774 869360 683109 577632 122492 56245 29276 100771 47377 3849 97830 181921 147580 1346630 294978 1129733 635960 151477 136179 19628 52755 1601027 5-aminovaleric acid 3407 322882 11523 107625 1196631 446154 1763233 1686619 2487775 909901 160403 2296182 2424870 510999 1275325 105353 557781 3002 218028 1540627 1758134 985678 523772 2104944 780886 597491 1971575 810720 2292849 1782873 2907616 283815 68632 756287 3596 607694 633496 610005 880792 1589453 611295 1079464 791936 1669105 1621115 1855849 1809152 4-pyridoxic acid 115 85 451 1098 1336 531 198 323 580 124 249 135 712 689 332 334 218 118 104 161 265 203 402 1046 719 130 687 240 1328 64 782 284 961 333 475 161 63 1711 1282 157 403 189 1873 690 952 518 366 4-hydroxyphenylacetic acid 5931 19010 656 20168 16015 22075 27158 20951 48305 19389 62141 31982 28543 18615 16083 14003 18823 2515 11324 68836 41140 34744 12121 34265 35443 17937 21074 36490 19470 15195 44044 42232 8966 17627 23443 14618 7213 2657 4284 25866 16195 31408 9528 31428 12591 42317 45496 4-hydroxymandelic acid 4917 2982 964 2151 1544 2957 3164 783 447 1085 8809 368 120 1180 2939 2340 2550 2916 2329 1442 1413 1088 4486 1777 6402 2141 3280 3074 9049 306 1946 4987 7202 3703 17056 3180 1734 714 5563 2242 1332 2289 4773 878 303 133 1699 4-hydroxybutyric acid 46263 8753 14454 53932 73534 41934 85584 61082 12635 84469 39260 39273 31602 35828 61577 10924 105707 35827 34874 27920 53553 34418 85502 22201 104490 89781 49476 43216 92350 40899 25560 61715 37220 30418 66235 125704 139751 62308 86751 70277 57050 53350 90231 39659 35009 24774 68022 4-hydroxybenzoate 5323 31840 2065 50320 13993 27480 37971 6866 4092 18254 34507 1940 2004 9350 12080 15897 24018 2248 37400 9093 60573 15196 46459 32080 16728 51485 79233 35836 14287 2020 2095 43903 20716 43094 9008 72200 2387 8599 35836 21985 19272 8962 28385 4750 1565 1548 28347 3-ureidopropionate 336 556 5374 28150 1718 15345 2131 3066 2000 2164 2230 1917 1383 8917 2451 494 263 18604 491 1992 22714 5138 13370 619 1194 1189 23054 1780 4553 2471 3161 231 3317 742 1881 365 1049 8179 888 2381 1033 17087 900 1639 1704 3010 1771 3-phenyllactic acid 9446 13789 742 113216 167132 130124 128522 94945 111891 82504 91769 76803 59324 101649 143903 9203 79051 2336 58724 18645 118809 95307 150774 100282 85378 93407 95049 67471 46946 61274 63555 15960 64372 69633 6469 81423 65900 100687 84677 47812 138591 70323 81142 62500 77727 44995 102202 3-hydroxypropionic acid 19431 50671 3486 134744 38323 246347 111825 201893 94929 17657 43603 131255 181725 57973 90912 3970 75693 15531 67415 12420 31221 47695 178545 108426 134311 101554 85101 198495 144440 147114 72629 83418 46549 47404 27123 95493 86131 24818 35029 52642 128775 109935 87287 78455 143049 58925 135868 3-hydroxyphenylacetic acid 413 1108 1628 1732 6021 1473 2556 1481 4194 3011 2138 1433 2018 619 2142 1475 2354 258 1273 2960 2460 3969 2538 2629 1603 8815 1082 1786 2659 3323 1982 1097 1815 2867 178 3372 1687 1788 2133 3377 2009 2306 2695 3184 2217 3120 1845 3-hydroxybutyric acid 25830 22615 12309 61524 51700 16314 204577 165172 22720 203789 51313 85416 72605 31371 103078 1454 21303 20578 20342 73931 106215 23410 131627 448335 460164 213309 75936 367384 145773 20914 21345 34331 13295 55153 36697 676585 119746 65824 110132 115987 80487 48693 209516 40241 12594 82661 142968 3-hydroxybenzoic acid 367 236 105 1000 1385 2663 4567 1873 1518 4364 1333 1723 817 866 1160 265 430 258 992 3666 2835 2245 1273 2274 1830 4696 1063 1204 2735 2903 1520 552 412 518 517 4083 332 427 2876 3495 1763 4206 3343 541 1604 681 2589 3-hydroxy-3-methylglutaric acid 404 1088 962 1092 169 472 615 486 310 238 868 269 195 1438 535 2036 1052 4208 170 211 402 283 477 431 641 535 332 600 249 448 229 3487 656 4551 363 1426 318 358 579 421 882 298 475 243 452 112 272 3-aminoisobutyric acid 19942 20874 13357 9190 11933 8967 20531 4371 11255 14516 37687 21647 42435 5828 27148 8685 7436 17633 10692 6352 6329 6489 14201 28490 4885 8104 15484 24418 40331 14655 17588 26501 17229 5252 33052 9407 10076 13769 6301 10488 8297 11902 13643 18708 12773 49779 14418 "3,6-anhydro-D-glucose" 454 411 1338 6504 3982 5594 2641 2365 1757 1789 1760 1754 2323 19554 4563 344 159 436 243 4613 4216 4678 5691 6789 3439 6256 5821 1636 3032 2058 2188 201 576 241 985 4104 2745 7446 1932 1763 8777 4670 3397 2069 1225 1486 3797 "3,6-anhydro-D-galactose" 454 411 1338 4224 4704 6603 2499 3592 1757 1789 1760 1754 2323 9816 4563 344 159 436 243 4524 3443 4723 5702 4876 2190 5082 4798 1457 2935 1695 1820 201 660 241 985 3774 2745 6697 1932 1763 3573 4462 2646 2069 2005 1328 3797 "3,4-dihydroxyhydrocinnamic acid NIST" 22033 34837 86285 14760 3873 29392 32704 6562 9414 1542 85785 34861 8617 37070 2607 94696 2461 19266 79904 17809 63547 3080 38592 68219 43804 23166 27362 98505 1308 11552 22495 482 25009 150140 12887 69182 80577 12494 733 24695 16084 19754 34303 4151 6115 18901 3930 3-(4-hydroxyphenyl)propionic acid 3383 13102 438 8277 7085 14639 47636 56136 12802 46292 37989 159573 174615 46715 20229 3474 20018 500 6536 18230 18873 165300 17753 66963 9249 20185 11361 15744 166757 88362 210437 66126 586 543 3194 188278 52855 4625 1599 56763 11659 29713 32815 33986 46611 123159 102801 3-(3-hydroxyphenyl)propionic acid 473 8167 90 8860 18235 4417 38191 29186 13218 23748 35253 30560 23057 12149 26274 3530 8835 477 4266 13633 26018 55371 6402 47092 6325 18898 27061 6862 37721 24943 20904 1996 1326 2565 959 73125 3433 4991 34847 73402 5153 9270 5886 16656 20313 9237 111419 2-monoolein 781 627 7844 13974 16859 8825 14260 13167 14823 2594 6295 4573 5168 8555 27366 1599 453 30289 604 9500 9668 40027 7575 1231 557 10611 8062 8003 78401 6024 7287 443 2791 4979 18057 9170 4028 14037 9063 21699 11017 17281 8544 4351 37210 4548 5969 2-methylglutaric acid 1138 2080 489 884 715 121 1011 249 1296 1916 2746 1572 936 193 1256 243 691 878 249 182 429 559 607 696 2194 2089 1569 7268 850 1841 1350 3719 4878 1078 3290 745 611 682 217 519 510 2197 473 1068 1060 3371 621 2-ketoisocaproic acid 94007 120467 37863 26643 15072 24497 14770 26922 26012 8074 28094 26109 29137 19273 23575 109417 64847 191208 59652 31191 17737 20899 29943 27603 21423 50593 24000 24629 16312 16830 22933 151784 13711 139568 189827 29203 30510 24690 14862 21075 15729 18611 20099 27840 16777 19870 17019 2-ketoadipic acid 18380 8030 4947 7996 10248 5912 10104 3669 2292 17244 38179 7497 8427 94454 8188 5460 1435 5594 7400 4444 7267 7389 10636 9639 9551 9375 8616 3418 5207 7345 8179 15411 13199 8399 11916 45939 19139 7033 16702 12821 8099 8018 10458 8328 5112 9132 12651 2-isopropylmalic acid 4958 5525 2372 574 386 862 1613 337 222 1488 6607 414 370 1081 1552 3671 1135 743 1433 567 236 261 799 930 1247 453 568 2103 3477 262 693 2221 4950 11764 3159 1434 2224 2252 1901 154 1763 172 864 155 989 1129 357 2-hydroxyhexanoic acid 35977 110631 62977 591204 874250 614301 1020170 509481 294746 399910 142735 369376 206697 219314 935874 21093 1200815 47902 337965 203616 305747 485449 989954 631174 342998 456254 714788 247729 852137 362194 242976 328202 155798 206039 462483 1104586 891650 540106 505021 575174 688824 74920 493573 270922 471368 295377 501629 2-hydroxyglutaric acid 30528 34795 3587 103500 237400 100862 304028 132584 220369 253173 375018 71638 58881 50074 263634 8050 110129 11085 57307 115396 120298 145808 116415 143934 396580 98231 137753 574075 574788 180517 102047 83764 49733 130585 6981 40047 119888 215668 568752 181055 180562 113222 200534 73726 147659 164635 80303 2-hydroxybutanoic acid 358835 43897 87411 61861 110154 79300 116108 148646 304073 144893 180251 152032 398951 99203 153288 248634 53644 85751 81321 73582 66427 106092 160925 61922 233943 62240 61945 582878 287260 225411 334735 40073 100760 246831 14553 59694 206775 161285 152957 97771 81883 169540 88080 197575 198642 385182 46300 2-deoxytetronic acid 853 998 1327 6895 10228 7288 11186 7360 2946 6646 6003 6156 6770 12737 7111 1437 1182 991 1869 4290 6604 4230 4985 12632 8602 10128 5148 8398 3303 3223 3844 1651 2471 2321 742 3613 4444 5096 2025 5885 2852 2550 5801 7278 4435 2801 10000 2'-deoxyguanosine 303 375 23587 1001 6316 1637 4661 3311 2684 1071 603 3207 673 792 6117 520 253 1347 1150 3454 661 17802 3994 898 1157 10147 4301 629 2051 3997 2107 398 453 185 976 8780 793 1587 3920 31215 4538 13542 2008 3717 3946 367 5279 2-deoxyerythritol 6979 8041 621 5653 19700 10308 16682 10460 17922 7237 21054 8398 15335 12038 10155 10187 6643 4787 23567 10198 3948 3536 6258 22143 30134 81930 22414 13776 13210 4303 10407 7871 51642 22048 15596 8510 34628 7066 3126 9790 9351 22472 7268 9568 4462 19219 15437 2-aminobutyric acid 264450 480864 56505 58235 45479 77455 144560 187157 253277 236425 239101 215962 446476 196609 122046 209487 414279 710763 385944 133447 99330 151598 119800 141788 76920 175707 105684 149749 228124 240192 162816 395042 205450 749280 163754 223482 167788 181980 81594 198924 84172 193222 132965 299813 151373 286516 122915 "2,8-dihydroxyquinoline" 183 965 589 17773 63441 30567 42147 4711 28550 9034 28341 1407 1517 9178 8807 2647 2348 1125 5973 110495 15677 22185 21476 5081 10963 24839 16101 6828 12244 16149 6270 2102 4223 944 1411 123529 20306 26442 13241 5742 38034 16581 3655 9528 2693 14904 6692 "2,6-diaminopimelic acid" 953 513 1993 1905 10236 2511 6937 6872 8063 6127 1871 8389 10455 3598 2352 1944 481 387 1726 5773 2959 1811 4162 26143 14551 6523 5265 5876 3211 7279 10145 1233 6856 7097 1018 4899 4394 2876 6886 2919 2450 11235 13359 5018 10592 8667 15598 "2,4-diaminobutyric acid" 896 3047 2768 6375 6428 5757 13885 8301 11503 7973 9862 5296 7146 3739 6519 3100 7820 1100 3852 18701 17202 5154 6149 47593 6702 10596 28656 7114 19915 12612 6517 2639 4094 7536 1196 4454 8434 4526 7987 4667 6734 8137 14766 16022 13395 7322 35925 1-monopalmitin 5716 3764 1911 3360 3809 4269 3496 5103 3716 2000 3008 1620 323 3029 5329 4329 2006 13458 2086 2586 3440 7213 3182 1355 1244 4058 6007 2250 3846 2621 1501 3373 3153 3031 10896 2953 2609 4892 1832 5880 4406 2843 2171 1731 5627 499 2845 1-monoolein 4847 4221 29862 92246 112882 70517 120831 136768 137202 56366 57806 56591 45186 15303 267172 5036 3002 257551 4810 78251 84080 417424 152352 50467 10871 97084 77682 89620 218812 56584 60702 6630 3247 2561 5543 97184 22655 41117 94760 283141 81224 145023 68901 39710 423410 21038 46977 1-hexadecanol 6746 6243 4003 2063 1743 1009 330 89 2450 2181 708 2401 123 1107 2770 11500 10956 2299 7207 2757 1549 1787 872 1448 1647 1625 2578 3015 9690 972 1243 1748 2885 1749 63390 1457 3780 2434 1207 1335 1008 2421 1877 1645 1714 8935 1506 1-deoxyerythritol 42378 21987 72378 83751 232153 13973 11985 64621 139183 95918 25277 44744 38229 222524 15275 21220 53114 9285 26917 96492 80272 81941 165118 48897 23287 25292 207624 70257 25592 112824 109406 39533 65825 27265 15596 28318 54835 21512 85059 83329 148627 98391 18949 114789 120172 118312 39098 "1,5-anhydroglucitol" 1200 715 15148 44698 11108 190155 14748 4999 23840 7462 5730 3192 5178 63521 15833 1114 173 795 725 1351 18128 3755 5114 29597 3786 2116 6324 13159 9141 14949 9245 527 422 1088 1455 2796 2210 63933 16914 2445 21086 11796 22904 20669 6529 1750 18238 "1,3-diaminopropane" 784 2346 3087 126401 143503 116894 28294 25024 20205 11961 6533 12499 23422 137396 23963 9036 13453 1439 8190 33530 64881 25206 50897 22207 21013 24315 29596 11521 28800 19957 19279 3033 22458 32575 505 11221 6965 13821 18675 20550 97984 37812 19156 15122 12512 21149 33362 "1,3,5-trimethylcyanuric acid" 55236 44786 24220 42504 37888 30577 35970 36065 43411 45106 58314 32325 32093 32617 38514 38768 38507 58943 43574 32327 42135 31429 47965 47077 32742 69847 22766 29301 38809 35439 37265 42129 92112 38797 85591 32206 40066 49175 71773 40834 37632 45249 33581 29828 38408 23088 38625 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z BB id PubChem ID KEGG ID InChI Key xylulose NIST 553450 173 31632 439205 C00312 LQXVFWRQNMEDEE-PYHARJCCSA-N xylose 544100 103 114791 135191 C00181 SRBFZHDQGSBBOR-IOVATXLUSA-N xylonic acid 590775 189 17400 10264 C02341 QXKAIJAYHKCRRA-UHFFFAOYSA-N xylitol 567437 217 5857 6912 C00379 HEBKCHPVOIAQTA-NGQZWQHPSA-N xanthine 701688 353 1669 1188 C00385 LRFVTYWOQMYALW-UHFFFAOYSA-N valine 313502 144 3 6287 C00183 KZSNJWFQEVHDMF-BYPYZUCNSA-N urocanic acid 699866 267 111728 736715 C00785 LOIYMIARKYCTBW-OWOJBTEDSA-N uric acid 731038 441 33210 1175 C00366 LEHOTFFKMJEONL-UHFFFAOYSA-N urea 328888 189 441 1176 C00086 XSQUKJJJFZCRTK-UHFFFAOYSA-N uracil 385816 241 3023 1174 C00106 ISAKRJDGNUQOIC-UHFFFAOYSA-N tyrosol 510842 179 100888 10393 C06044 YCCILVSKPBXVIP-UHFFFAOYSA-N tyrosine 671252 218 16 6057 C00082 OUYCCCASQSFEME-QMMMGPOBSA-N tyramine 664737 174 17381 5610 C00483 DZGWFCGJZKJUFP-UHFFFAOYSA-N tryptophan 780482 202 14 6305 C00078 QIVBCDIJIAJPQS-VIFPVBQESA-N trans-4-hydroxyproline 484934 140 97 5810 C01157 PMMYEEVYMWASQN-DMTCNVIQSA-N tocopherol gamma- 1026121 223 4545 92729 C02483 QUEDXNHFTDJVIY-DQCZWYHMSA-N tocopherol alpha- 1066526 237 72408 638015 C00376 NCYCYZXNIZJOKI-OVSJKPMPSA-N thymine 420133 255 1692 1135 C00178 RWQNBRDOKXIBIV-UHFFFAOYSA-N thymidine 349402 170 87703 5789 C00214 IQFYYKKMVGJFEH-XLPZGREQSA-N threonine 408777 218 171298 6288 C00188 AYFVYJQAPQTCCC-GBXIJSLDSA-N threonic acid 497572 292 172 5460407 C01620 JPIJQSOTBSSVTP-STHAYSLISA-N threitol 467595 217 770 169019 C16884 UNXHWFMMPAWVPI-QWWZWVQMSA-N taurine 556690 326 411 1123 C00245 XOAAWQZATWQOTB-UHFFFAOYSA-N tagatose 636627 307 3356 439312 C00795 LKDRXBCSQODPBY-OEXCPVAWSA-N sucrose 912704 271 16661 5988 C00089 CZMRCDWAGMRECN-UGDNZRGBSA-N succinic acid 370608 247 161 1110 C00042 KDYFGRWQOYBRFD-UHFFFAOYSA-N stearic acid 787622 117 13 5281 C01530 QIQXTHQIDYTFRH-UHFFFAOYSA-N sophorose 962064 307 132242 441432 C08250 HIWPGCMGAMJNRG-BTLHAWITSA-N serine 395020 218 25 5951 C00065 MTCFGRXMJLQNBG-REOHCLBHSA-N sarcosine 266344 116 170824 7311726 C00213 FSYKKLYZXJSNPZ-UHFFFAOYSA-N ribose 553135 217 1662 5779 C00121 HMFHBZSHGGEWLO-SOOFDHNKSA-N ribonic acid 599680 292 1683 5460677 C01685 QXKAIJAYHKCRRA-BXXZVTAOSA-N ribitol 575497 217 7362 827 C00474 HEBKCHPVOIAQTA-ZXFHETKHSA-N quinolinic acid 595597 296 146343 1066 C03722 GJAWHXHKYYXBSV-UHFFFAOYSA-N pyruvic acid 211668 174 583 1060 C00022 LCTONWCANYUPML-UHFFFAOYSA-N putrescine 588119 174 21703 1045 C00138 KIDHWZJUCRJVML-UHFFFAOYSA-N pseudo-uridine 815904 217 47203 15047 C02067 PTJWIQPHWPFNBW-GBNDHIKLSA-N "propane-1,3-diol NIST" 214380 177 282 10442 C02457 YPFDHNVEDLHUCE-UHFFFAOYSA-N proline 364716 142 8 145742 C00148 ONIBWKKTOPOVIA-BYPYZUCNSA-N piperidone 275603 156 34023 12665 XUWHAWMETYGRKB-UHFFFAOYSA-N pipecolinic acid 404121 156 2448 6931662 HXEACLLIILLPRG-RXMQYKEDSA-N pinitol 622466 260 16544 164619 C03844 DSCFFEYYQKSRSV-FEPQRWDDSA-N pimelic acid 523205 155 33429 385 C02656 WLJVNTCWHIRURA-UHFFFAOYSA-N phytanic acid 770604 159 117487 10380830 RLCKHJSFHOZMDR-GUDVDZBRSA-N p-hydroxylphenyllactic acid 654036 308 131590 9378 C03672 JVGVDSSUAVXRDY-UHFFFAOYSA-N phosphoethanolamine 603912 299 1723 1015 C00346 SUHOOTKUPISOBE-UHFFFAOYSA-N phosphate 345365 314 4 1004 C00009 NBIIXXVUZAFLBC-UHFFFAOYSA-N phenylalanine 537804 218 33 6140 C00079 COLNVLDHVKWLRT-QMMMGPOBSA-N phenylacetic acid 368081 164 1733 999 C07086 WLJVXDMOQOGPHL-UHFFFAOYSA-N pentadecanoic acid 674647 117 1680 13849 C16537 WQEPLUUGTLDZJY-UHFFFAOYSA-N pelargonic acid 399229 117 50 8158 C01601 FBUKVWPVBMHYJY-UHFFFAOYSA-N parabanic acid NIST 464991 100 4944 67126 C00802 ZFLIKDUSUDBGCD-UHFFFAOYSA-N pantothenic acid 690887 291 31356 6613 C12276 GHOKWGTUZJEAQD-ZETCQYMHSA-N palmitoleic acid 704511 311 31379 445638 C08362 SECPZKHBENQXJG-FPLPWBNLSA-N palmitic acid 715434 313 171556 985 C00249 IPCSVZSSVZVIGE-UHFFFAOYSA-N oxoproline 485935 156 10 7405 C01879 ODHCTXKNWHHXJC-VKHMYHEASA-N oxalic acid 260513 190 4923 971 C00209 MUBZPKHOEPUJKR-UHFFFAOYSA-N orotic acid 586317 254 18492 967 C00295 PXQPEWDEAKTCGB-UHFFFAOYSA-N ornithine 527113 142 1821 6262 C00077 AHLPHDHHMVZTML-BYPYZUCNSA-N oleic acid 781527 339 1677 445639 C00712 ZQPPMHVWECSIRJ-KTKRTIGZSA-N oleamide NIST 849710 144 20961 5283387 C19670 FATBGEAMYMYZAF-KTKRTIGZSA-N octadecylglycerol 928878 205 104598 3681 C13858 OGBUMNBNEWYMNJ-UHFFFAOYSA-N octadecanol 755409 327 997 8221 GLDOVTGHNKAZLK-UHFFFAOYSA-N O-acetylserine 414914 174 3943 99478 C00979 VZXPDPZARILFQX-BYPYZUCNSA-N norvaline 326715 144 84561 65098 C01826 SNDPXSYFESPGGJ-BYPYZUCNSA-N noradrenaline 754841 174 108125 439260 C00547 SFLSHLFXELFNJZ-QMMMGPOBSA-N nonadecanoic acid 822782 117 46258 12591 C16535 ISYWECDDZWTKFF-UHFFFAOYSA-N nicotinic acid 366992 180 285 938 C00253 PVNIIMVLHYAWGP-UHFFFAOYSA-N N-acetylputrescine 595523 174 87301 122356 C02714 KLZGKIDSEJWEDW-UHFFFAOYSA-N N-acetylornithine 694651 174 19188 439232 C00437 JRLGPAXAGHMNOL-LURJTMIESA-N N-acetylglutamate 604748 216 62256 70914 C00624 RFMMMVDNIPUKGG-YFKPBYRVSA-N N-acetylgalactosamine 725570 202 62259 440552 C05021 OVRNDRQMDRJTHS-JAJWTYFOSA-N n-acetyl-d-hexosamine 746341 319 1674 24139 C03878 OVRNDRQMDRJTHS-FMDGEEDCSA-N N-acetylaspartic acid 548028 158 4081 65065 C01042 OTCCIMWXFLJLIA-BYPYZUCNSA-N myristic acid 634414 285 127 11005 C06424 TUNFSRHWOTWDNC-UHFFFAOYSA-N myo-inositol 731021 305 24347 892 C00137 CDAISMWEOUEBRE-UHFFFAOYSA-N methyl O-D-galactopyranoside 630836 204 14758 94214 C03619 HOVAGTYPODGVJG-VOQCIKJUSA-N methionine sulfoxide 637588 128 1678 158980 C02989 QEFRNWWLZKMPFJ-YGVKFDHGSA-N methionine 483560 176 45 6137 C00073 FFEARJCKVFRZRR-BYPYZUCNSA-N methanolphosphate 289520 241 5393 13130 CAAULPUQFIIOTL-UHFFFAOYSA-N melezitose 1146704 361 16664 92817 C08243 QWIZNVHXZXRPDR-WSCXOGSTSA-N mannonic acid NIST 689527 333 84667 3246006 C00514 RGHNJXZEOKUKBD-MBMOQRBOSA-N mannitol 663215 319 17883 6251 C00392 FBPFZTCFMRRESA-KVTDHHQDSA-N maltotriose 1176044 361 84521 439586 C01835 FYGDTMLNYKFZSV-DZOUCCHMSA-N maltose 954710 204 3272 439186 C00208 GUBGYTABKSRVRQ-PICCSMPSSA-N malonic acid 305372 233 16918 867 C00383 OFOBLEOULBTSOW-UHFFFAOYSA-N malic acid 463180 233 1391 525 C00711 BJEPYKJPYRNKOW-UHFFFAOYSA-N lyxose 541086 217 85112 439240 C00476 SRBFZHDQGSBBOR-AGQMPKSLSA-N lyxitol 573587 217 233 439255 C00532 HEBKCHPVOIAQTA-IMJSIDKUSA-N lysine 663483 156 12 5962 C00047 KDXKERNSBIXSRK-YFKPBYRVSA-N lithocholic acid 1104161 215 126301 9903 C03990 SMEROWZSTRWXGI-HVATVPOCSA-N linoleic acid 777414 150 165 5280450 C01595 OYHQOLUKZRVURQ-HZJYTTRNSA-N lignoceric acid 978597 132 104210 11197 C08320 QZZGJDVWLFXDLK-UHFFFAOYSA-N levoglucosan 569637 204 3169 2724705 TWNIBLMWSKIRAT-VFUOTHLCSA-N leucine 346101 158 9 6106 C00123 ROHFNLRQFUQHCH-YFKPBYRVSA-N lanosterol 1129573 393 133475 246983 C01724 CAHGCLMLTWQZNJ-BQNIITSRSA-N lactose 935640 191 4771 440995 C00243 GUBGYTABKSRVRQ-QKKXKWKRSA-N lactic acid 215238 191 14705 612 C01432 JVTAAEKCZFNVCJ-UHFFFAOYSA-N lactamide 265698 232 415 94220 SXQFCVDSOLSHOQ-UHFFFAOYSA-N ketohexose 627414 307 16813 439312 C00795 BJHIKXHVCXFQLS-PUFIMZNGSA-N isothreonic acid 489385 292 1679 151152 C00639 JPIJQSOTBSSVTP-GBXIJSLDSA-N isoribose 558730 217 3252 10975657 SRBFZHDQGSBBOR-SOOFDHNKSA-N isomaltose 983199 160 127715 439193 C00252 DLRVVLDZNNYCBX-RTPHMHGBSA-N isoleucine 356963 158 105087 6306 C00407 AGPKZVBTJJNPAG-WHFBIAKZSA-N isoheptadecanoic acid NIST 737927 117 46259 164860 IIUXHTGBZYEGHI-UHFFFAOYSA-N inositol-4-monophosphate 845976 315 4759 440043 C03546 INAPMGSXUVUWAF-GFWFORPUSA-N inosine 897184 230 1728 6021 C00294 UGQMRVRMYYASKQ-KQYNXXCUSA-N indole-3-propionic acid 732249 202 112556 3744 GOLXRNDWAUTYKT-UHFFFAOYSA-N indole-3-lactate 764586 202 724 92904 C02043 XGILAAMKEQUXLS-UHFFFAOYSA-N indole-3-acetate 684929 202 69 802 C00954 SEOVTRFCIGRIMH-UHFFFAOYSA-N hypoxanthine 619128 265 1663 790 C00262 FDGQSTZJBFJUBT-UHFFFAOYSA-N hydroxylamine 253158 146 4211 787 C00192 AVXURJPOCDRRFD-UHFFFAOYSA-N hydroxycarbamate NIST 325318 278 130396 16639161 DRAJWRKLRBNJRQ-UHFFFAOYSA-M hydrocinnamic acid 434422 104 114270 107 C05629 XMIIGOLPHOKFCH-UHFFFAOYSA-N homoserine 443878 218 2849 12647 C00263 UKAUYVFTDYCKQA-VKHMYHEASA-N histidine 664395 154 58170 6274 C00135 HNDVDQJCIGZPNO-YFKPBYRVSA-N hexuronic acid 667373 160 4554 152867 IAJILQKETJEXLJ-UHFFFAOYSA-N hexadecylglycerol NIST 867593 205 100721 72733 C13859 OOWQBDFWEXAXPB-UHFFFAOYSA-N hexadecane 525964 85 120765 11006 DCAYPVUWAIABOU-UHFFFAOYSA-N heptadecanoic acid 751309 117 727 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N guanine 744307 352 2519 764 C00242 UYTPUPDQBNUYGX-UHFFFAOYSA-N glycolic acid 227636 177 1971 757 C00160 AEMRFAOFKBGASW-UHFFFAOYSA-N glycine 368707 248 6 750 C00037 DHMQDGOQFOQNFH-UHFFFAOYSA-N glycerol-alpha-phosphate 590747 357 1687 754 C03189 AWUCVROLDVIAJX-UHFFFAOYSA-N glycerol-3-galactoside 800205 204 100875 16048618 C05401 NHJUPBDCSOGIKX-NTXXKDEISA-N glycerol 344466 205 30 753 C00116 PEDCQBHIVMGVHV-UHFFFAOYSA-N glyceric acid 377495 189 48 439194 C00258 RBNPOMFGQQGHHO-UWTATZPHSA-N glutaric acid 421596 261 16952 743 C00489 JFCQEDHGNNZCLN-UHFFFAOYSA-N glutamine 600000 156 171972 5961 C00064 ZDXPYRJPNDTMRX-VKHMYHEASA-N glutamic acid 527086 246 16576 33032 C00025 WHUUTDBJXJRKMK-VKHMYHEASA-N glucose-6-phosphate 812757 387 62248 439427 C01172 NBSCHQHZLSJFNQ-VFUOTHLCSA-N glucose 657941 319 88048 64689 C00221 WQZGKKKJIJFFOK-VFUOTHLCSA-N gluconic acid lactone 645815 220 3502 7027 C00198 PHOQVHQSTUBQQK-SQOUGZDYSA-N gluconic acid 693148 333 7501 6857417 C00800 RGHNJXZEOKUKBD-QTBDOELSSA-N glucoheptulose 828606 217 3191 5459879 C02076 HSNZZMHEPUFJNZ-SHUUEZRQSA-N galacturonic acid 669400 333 131445 441476 C08348 AEMOLEFTQBMNLQ-DTEWXJGMSA-N galactose 648756 319 16668 439357 C00984 WQZGKKKJIJFFOK-PHYPRBDBSA-N fumaric acid 390775 245 1718 444972 C00122 VZCYOOQTPOCHFL-OWOJBTEDSA-N fucose 578299 160 3009 439650 C02095 SHZGCJCMOBCMKK-FPRJBGLDSA-N fructose 641863 307 50366 439709 C02336 RFSUNEUAIZKAJO-ARQDHWQXSA-N ethanolamine 344719 174 3212 700 C00189 HZAXFHJVJLSVMW-UHFFFAOYSA-N ethanol phosphate NIST 317291 211 100892 74190 ZJXZSIYSNXKHEA-UHFFFAOYSA-N erythritol 471922 217 92 222285 C00503 UNXHWFMMPAWVPI-ZXZARUISSA-N elaidic acid 784781 129 87715 637517 C01712 ZQPPMHVWECSIRJ-MDZDMXLPSA-N docosahexaenoic acid 902819 91 87709 445580 C06429 MBMBGCFOFBJSGT-KUBAVDMBSA-N dihydrocholesterol 1082070 215 42937 66066 C12978 QYIXCDOBOSTCEI-FBVYSKEZSA-N D-erythro-sphingosine 859500 204 126903 5280335 C00319 WWUZIQQURGPMPG-KRWOKUGFSA-N daidzein 1013259 398 115854 5281708 C10208 ZQSIJRDFPHDXIC-UHFFFAOYSA-N cytosin 486724 254 2186 597 C00380 OPTASPLRGRRNAP-UHFFFAOYSA-N cysteine 500158 220 65 5862 C00097 XUJNEKJLAYXESH-REOHCLBHSA-N creatinine 502599 115 31 588 C00791 DDRJAANPRJIHGJ-UHFFFAOYSA-N conduritol-beta-epoxide 675635 318 2670 9989541 ZHMWOVGZCINIHW-SPHYCDKFSA-N citric acid 617342 273 288 311 C00158 KRKNYBCHXYNGOX-UHFFFAOYSA-N citramalic acid 456203 247 16826 1081 C00815 XFTRTWQBIOMVPK-UHFFFAOYSA-N cis-gondoic acid 851223 367 104393 5282768 C16526 BITHHVVYSMSWAG-KTKRTIGZSA-N cholesterol 1076014 129 87943 5997 C00187 HVYWMOMLDIMFJA-DPAQBDIFSA-N chenodeoxycholic acid 1114867 255 104361 10133 C02528 RUDATBOHQWOJDD-BSWAIDMHSA-N cellobiose 932179 204 1373 6255 C01971 GUBGYTABKSRVRQ-QUYVBRFLSA-N capric acid 451790 229 726 2969 C01571 GHVNFZFCNZKVNT-UHFFFAOYSA-N biphenyl 426625 154 68719 7095 C06588 ZUOUZKKEUPVFJK-UHFFFAOYSA-N beta-glutamic acid 525547 232 104384 73064 C05574 BBJIPMIXTXKYLZ-UHFFFAOYSA-N beta-alanine 435564 248 148 239 C00099 UCMIRNVEIXFBKS-UHFFFAOYSA-N benzoic acid 339067 179 36 243 C00180 WPYMKLBDIGXBTP-UHFFFAOYSA-N behenic acid 920648 117 46315 8215 C08281 UKMSUNONTOPOIO-UHFFFAOYSA-N aspartic acid 480387 232 79 5960 C00049 CKLJMWTZIZZHCS-REOHCLBHSA-N asparagine 553078 188 146 6267 C00152 DCXYFEDJOCDNAF-REOHCLBHSA-N arachidonic acid 834339 91 6529 444899 C00219 YZXBAPSDXZZRGB-DOFZRALJSA-N arachidic acid 856421 117 291 10467 C06425 VKOBVWXKNCXXDE-UHFFFAOYSA-N arabitol 570685 217 17001 94154 C01904 HEBKCHPVOIAQTA-QWWZWVQMSA-N arabinose 550621 217 17886 6902 C00216 SRBFZHDQGSBBOR-ZRMNMSDTSA-N aminomalonate 455754 218 413 100714 C00872 JINBYESILADKFW-UHFFFAOYSA-N alpha-ketoglutarate 507392 198 294 51 C00026 KPGXRSRHYNQIFN-UHFFFAOYSA-N alpha-aminoadipic acid 573295 260 125502 92136 C00956 OYIFNHCXNCRBQI-BYPYZUCNSA-N alanine-alanine 522546 116 84119 5484352 C00993 DEFJQIDDEAULHB-IMJSIDKUSA-N alanine 243971 116 34178 5950 C00041 QNAYBMKLOCPYGJ-REOHCLBHSA-N adipic acid 474435 111 125 196 C06104 WNLRTRBMVRJNCN-UHFFFAOYSA-N adenine 646701 264 16805 190 C00147 GFFGJBXGBJISGV-UHFFFAOYSA-N 6-hydroxynicotinic acid 510614 268 114257 72924 C01020 BLHCMGRVFXRYRN-UHFFFAOYSA-N 6-deoxyglucose 573663 117 85102 441480 C08352 SHZGCJCMOBCMKK-DVKNGEFBSA-N 5-aminovaleric acid 536657 174 1698 138 C00431 JJMDCOVWQOJGCB-UHFFFAOYSA-N 4-pyridoxic acid 673225 309 34098 6723 C00847 HXACOUQIXZGNBF-UHFFFAOYSA-N 4-hydroxyphenylacetic acid 542795 179 31555 127 C00642 XQXPVVBIMDBYFF-UHFFFAOYSA-N 4-hydroxymandelic acid 601658 267 131944 328 C11527 YHXHKYRQLYQUIH-UHFFFAOYSA-N 4-hydroxybutyric acid 325027 233 85123 10413 C00989 SJZRECIVHVDYJC-UHFFFAOYSA-N 4-hydroxybenzoate 537925 223 34016 135 C00156 FJKROLUGYXJWQN-UHFFFAOYSA-N 3-ureidopropionate 554966 161 107897 111 C02642 JSJWCHRYRHKBBW-UHFFFAOYSA-N 3-phenyllactic acid 516011 193 113643 3848 VOXXWSYKYCBWHO-UHFFFAOYSA-N 3-hydroxypropionic acid 269265 177 1977 68152 C01013 ALRHLSYJTWAHJZ-UHFFFAOYSA-N 3-hydroxyphenylacetic acid 527648 164 32360 12122 C05593 FVMDYYGIDFPZAX-UHFFFAOYSA-N 3-hydroxybutyric acid 278829 191 46 92135 C01089 WHBMMWSBFZVSSR-GSVOUGTGSA-N 3-hydroxybenzoic acid 507599 267 125835 7420 C00587 IJFXRHURBJZNAO-UHFFFAOYSA-N 3-hydroxy-3-methylglutaric acid 521554 247 32000 1662 C03761 NPOAOTPXWNWTSH-UHFFFAOYSA-N 3-aminoisobutyric acid 452655 248 12265 64956 C05145 QCHPKSFMDHPSNR-UHFFFAOYSA-N "3,6-anhydro-D-glucose" 587617 231 16782 16069993 C06478 WZYRMLAWNVOIEX-SLPGGIOYSA-N "3,6-anhydro-D-galactose" 588886 231 102714 16069996 C06474 WZYRMLAWNVOIEX-BGPJRJDNSA-N "3,4-dihydroxyhydrocinnamic acid NIST" 673176 179 34133 348154 C10447 DZAUWHJDUNRCTF-UHFFFAOYSA-N 3-(4-hydroxyphenyl)propionic acid 598147 179 110341 10394 C01744 NMHMNPHRMNGLLB-UHFFFAOYSA-N 3-(3-hydroxyphenyl)propionic acid 583925 192 49497 91 C11457 QVWAEZJXDYOKEH-UHFFFAOYSA-N 2-monoolein 941794 129 84531 5319879 UPWGQKDVAURUGE-KTKRTIGZSA-N 2-methylglutaric acid 427677 172 118790 XJMMNTGIMDZPMU-UHFFFAOYSA-N 2-ketoisocaproic acid 310761 89 208 70 C00233 BKAJNAXTPSGJCU-UHFFFAOYSA-N 2-ketoadipic acid 331841 100 106429 71 C00322 FGSBNBBHOZHUBO-UHFFFAOYSA-N 2-isopropylmalic acid 508690 275 17246 5280523 C02504 BITYXLXUCSKTJS-ZETCQYMHSA-N 2-hydroxyhexanoic acid 323093 159 106285 99824 NYHNVHGFPZAZGA-UHFFFAOYSA-N 2-hydroxyglutaric acid 506306 247 2000 43 C02630 HWXBTNAVRSUOJR-UHFFFAOYSA-N 2-hydroxybutanoic acid 258161 131 40 440864 C05984 AFENDNXGAFYKQO-VKHMYHEASA-N 2-deoxytetronic acid 433456 189 1208 150929 DZAIOXUZHHTJKN-UHFFFAOYSA-N 2'-deoxyguanosine 962182 295 66347 187790 C00330 YKBGVTZYEHREMT-KVQBGUIXSA-N 2-deoxyerythritol 354388 117 34100 18302 ARXKVVRQIIOZGF-UHFFFAOYSA-N 2-aminobutyric acid 285825 130 160842 6657 C02721 QWCKQJZIFLGMSD-UHFFFAOYSA-N "2,8-dihydroxyquinoline" 626989 290 104444 97250 C06342 ZXZKYYHTWHJHFT-UHFFFAOYSA-N "2,6-diaminopimelic acid" 686035 200 133922 865 GMKMEZVLHJARHF-UHFFFAOYSA-N "2,4-diaminobutyric acid" 570766 174 104406 134490 C03283 OGNSCSPNOLGXSM-VKHMYHEASA-N 1-monopalmitin 901749 129 2070 14900 C01885 QHZLMUACJMDIAE-UHFFFAOYSA-N 1-monoolein 952623 129 7508 5283468 RZRNAYUHWVFMIP-KTKRTIGZSA-N 1-hexadecanol 679596 299 16713 2682 C00823 BXWNKGSJHAJOGX-UHFFFAOYSA-N 1-deoxyerythritol 357129 117 17781 20497 YAXKTBLXMTYWDQ-UHFFFAOYSA-N "1,5-anhydroglucitol" 633603 217 209168 64960 C07326 MPCAJMNYNOGXPB-SLPGGIOYSA-N "1,3-diaminopropane" 546741 174 132262 428 C00986 XFNJVJPLKCPIBV-UHFFFAOYSA-N "1,3,5-trimethylcyanuric acid" 416269 171 125664 AHWDQDMGFXRVFB-UHFFFAOYSA-N METABOLITES_END #END