#METABOLOMICS WORKBENCH Ghizal_20200116_184909 DATATRACK_ID:1898 STUDY_ID:ST001304 ANALYSIS_ID:AN002172 PROJECT_ID:PR000885 VERSION 1 CREATED_ON January 21, 2020, 3:12 pm #PROJECT PR:PROJECT_TITLE Multi-omics analysis delineates the distinct functions of sub-cellular PR:PROJECT_TITLE acetyl-CoA pools in Toxoplasma gondii PR:PROJECT_SUMMARY Acetyl-CoA is a key metabolite in all organisms, implicated in transcriptional PR:PROJECT_SUMMARY regulation, post-translational modification as well as fuelling the TCA-cycle PR:PROJECT_SUMMARY and the synthesis and elongation of fatty acids (FAs). The obligate PR:PROJECT_SUMMARY intracellular parasite Toxoplasma gondii possesses two enzymes which produce PR:PROJECT_SUMMARY acetyl-CoA in the cytosol and nucleus: acetyl-CoA synthetase (ACS) and PR:PROJECT_SUMMARY ATP-citrate lyase (ACL), while the branched-chain α-keto acid PR:PROJECT_SUMMARY dehydrogenase-complex (BCKDH) generates acetyl-CoA in the mitochondrion. To PR:PROJECT_SUMMARY obtain a global and integrative picture of the role of distinct sub-cellular PR:PROJECT_SUMMARY acetyl-CoA pools, we measured the acetylome, transcriptome, proteome and PR:PROJECT_SUMMARY metabolome of parasites lacking ACL/ACS or BCKDH. Loss of ACL/ACS results in the PR:PROJECT_SUMMARY hypo-acetylation of nucleo-cytosolic and secretory proteins, alters gene PR:PROJECT_SUMMARY expression broadly and is required for the synthesis of parasite-specific FAs. PR:PROJECT_SUMMARY In contrast, loss of BCKDH causes few specific changes in the acetylome, PR:PROJECT_SUMMARY transcriptome and proteome which allow these parasites to rewire their PR:PROJECT_SUMMARY metabolism to adapt to the obstruction of the TCA-cycle. PR:INSTITUTE Monash University PR:LAST_NAME Siddiqui PR:FIRST_NAME Ghizal PR:ADDRESS 381 Royal Parade, Parkville, Melbourne, Victoria, 3052, Australia PR:EMAIL ghizal.siddiqui@monash.edu PR:PHONE 99039282 #STUDY ST:STUDY_TITLE Multi-omics analysis delineates the distinct functions of sub-cellular ST:STUDY_TITLE acetyl-CoA pools in Toxoplasma gondii ST:STUDY_SUMMARY Acetyl-CoA is a key metabolite in all organisms, implicated in transcriptional ST:STUDY_SUMMARY regulation, post-translational modification as well as fuelling the TCA-cycle ST:STUDY_SUMMARY and the synthesis and elongation of fatty acids (FAs). The obligate ST:STUDY_SUMMARY intracellular parasite Toxoplasma gondii possesses two enzymes which produce ST:STUDY_SUMMARY acetyl-CoA in the cytosol and nucleus: acetyl-CoA synthetase (ACS) and ST:STUDY_SUMMARY ATP-citrate lyase (ACL), while the branched-chain α-keto acid ST:STUDY_SUMMARY dehydrogenase-complex (BCKDH) generates acetyl-CoA in the mitochondrion. To ST:STUDY_SUMMARY obtain a global and integrative picture of the role of distinct sub-cellular ST:STUDY_SUMMARY acetyl-CoA pools, we measured the acetylome, transcriptome, proteome and ST:STUDY_SUMMARY metabolome of parasites lacking ACL/ACS or BCKDH. Loss of ACL/ACS results in the ST:STUDY_SUMMARY hypo-acetylation of nucleo-cytosolic and secretory proteins, alters gene ST:STUDY_SUMMARY expression broadly and is required for the synthesis of parasite-specific FAs. ST:STUDY_SUMMARY In contrast, loss of BCKDH causes few specific changes in the acetylome, ST:STUDY_SUMMARY transcriptome and proteome which allow these parasites to rewire their ST:STUDY_SUMMARY metabolism to adapt to the obstruction of the TCA-cycle. ST:INSTITUTE Monash University ST:LAST_NAME Siddiqui ST:FIRST_NAME Ghizal ST:ADDRESS 381 Royal Parade, Parkville, Melbourne, Victoria, 3052, Australia ST:EMAIL ghizal.siddiqui@monash.edu ST:PHONE 99039282 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Toxoplasma gondii SU:TAXONOMY_ID 5811 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - DDACS_ACLko_1_shield treatment:No shield RAW_FILE_NAME=DDACS_ACLko_1_shield SUBJECT_SAMPLE_FACTORS - DDACS_ACLko_2_shield treatment:No shield RAW_FILE_NAME=DDACS_ACLko_2_shield SUBJECT_SAMPLE_FACTORS - DDACS_ACLko_3_shield treatment:No shield RAW_FILE_NAME=DDACS_ACLko_3_shield SUBJECT_SAMPLE_FACTORS - DDACS_ACLko_1plusshield treatment:plus shield RAW_FILE_NAME=DDACS_ACLko_1plusshield SUBJECT_SAMPLE_FACTORS - DDACS_ACLko_2plusshield treatment:plus shield RAW_FILE_NAME=DDACS_ACLko_2plusshield SUBJECT_SAMPLE_FACTORS - DDACS_ACLko_3plusshield treatment:plus shield RAW_FILE_NAME=DDACS_ACLko_3plusshield SUBJECT_SAMPLE_FACTORS - DDACS_1_shield treatment:No shield RAW_FILE_NAME=DDACS_1_shield SUBJECT_SAMPLE_FACTORS - DDACS_2_shield treatment:No shield RAW_FILE_NAME=DDACS_2_shield SUBJECT_SAMPLE_FACTORS - DDACS_3_shield treatment:No shield RAW_FILE_NAME=DDACS_3_shield SUBJECT_SAMPLE_FACTORS - DDACS_1plusshield treatment:plus shield RAW_FILE_NAME=DDACS_1plusshield SUBJECT_SAMPLE_FACTORS - DDACS_2plusshield treatment:plus shield RAW_FILE_NAME=DDACS_2plusshield SUBJECT_SAMPLE_FACTORS - DDACS_3plusshield treatment:plus shield RAW_FILE_NAME=DDACS_3plusshield SUBJECT_SAMPLE_FACTORS - Ku80_1_shield treatment:No shield RAW_FILE_NAME=Ku80_1_shield SUBJECT_SAMPLE_FACTORS - Ku80_2_shield treatment:No shield RAW_FILE_NAME=Ku80_2_shield SUBJECT_SAMPLE_FACTORS - Ku80_3_shield treatment:No shield RAW_FILE_NAME=Ku80_3_shield SUBJECT_SAMPLE_FACTORS - Ku80_1_plusshield treatment:plus shield RAW_FILE_NAME=Ku80_1_plusshield SUBJECT_SAMPLE_FACTORS - Ku80_2plusshield treatment:plus shield RAW_FILE_NAME=Ku80_2plusshield SUBJECT_SAMPLE_FACTORS - Ku80_3plusshield treatment:plus shield RAW_FILE_NAME=Ku80_3plusshield #COLLECTION CO:COLLECTION_SUMMARY Freshly egressing parasites were extracted through repeated syringe lysis (3x, CO:COLLECTION_SUMMARY 28G), purified from host cell material through filtration (3 μm pore size, CO:COLLECTION_SUMMARY Millipore/Merck) and pelleted by centrifugation (2,800g, 20 min, 4 °C). Pellets CO:COLLECTION_SUMMARY were washed with ice-cold PBS (3x) and metabolites were extracted in 250 μl CO:COLLECTION_SUMMARY chloroform:methanol:water (1:3:1). Samples were vortexed vigorously for 30 min CO:COLLECTION_SUMMARY at 4 °C and the insoluble material was pelleted through centrifugation CO:COLLECTION_SUMMARY (21,000g, 6 min, 4 °C). Samples were transferred to glass high-performance CO:COLLECTION_SUMMARY liquid chromatography (HPLC) vials and stored at −80 °C until analysis. CO:COLLECTION_PROTOCOL_COMMENTS Sample Source/Type details: Human Foreskin Fibroblasts CO:SAMPLE_TYPE Fibroblasts #TREATMENT TR:TREATMENT_SUMMARY Intracellular parasites were incubated in the either the absence or presence of TR:TREATMENT_SUMMARY Shld-1 for 16 hours before samples collected #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Pellets were washed with ice-cold PBS (3x) and metabolites were extracted in 250 SP:SAMPLEPREP_SUMMARY μl chloroform:methanol:water (1:3:1). Samples were vortexed vigorously for 30 SP:SAMPLEPREP_SUMMARY min at 4 °C and the insoluble material was pelleted through centrifugation SP:SAMPLEPREP_SUMMARY (21,000g, 6 min, 4 °C). Samples were transferred to glass high-performance SP:SAMPLEPREP_SUMMARY liquid chromatography (HPLC) vials and stored at −80 °C until analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RSLC CH:COLUMN_NAME ZIC-pHILIC, Merck #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS DPSOHV ZHUH injected onto a Dionex RSLC U3000 LC system (Thermo) fitted MS:MS_COMMENTS with a ZIC-pHILIC column SDUWLFOH VL MS:MS_COMMENTS DPPRQLXP FDUERQDWH DQG acetonitrile (B) were used as the mobile phases. A 30 MS:MS_COMMENTS min gradient starting from 80% B to 40% B over 20 min, followed by washing at 5% MS:MS_COMMENTS B for 3 min and re-equilibration at 80% B, was used. MS utilised a Q-Exactive MS:MS_COMMENTS Orbitrap MS (Thermo) with a heated electrospray source operating in positive and MS:MS_COMMENTS negative modes (rapid switching) and a mass resolution of 35,000 from m/z 85 to MS:MS_COMMENTS 1,050. Sample injections within the experiment were randomized to avoid any MS:MS_COMMENTS impact of systematic instrument drift on metabolite signals. Retention times for MS:MS_COMMENTS ~350 authentic standards were checked manually to aid metabolite identification. MS:MS_COMMENTS Metabolomics data sets were analysed using IDEOM. Raw files were converted to MS:MS_COMMENTS mzXML with msconvert, extraction of LC-MS peak signals was conducted with the MS:MS_COMMENTS Centwave algorithm in XCMS, alignment of samples and filtering of artefacts with MS:MS_COMMENTS mzMatch, and additional data filtering and metabolite identification in IDEOM. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Signal Intensity MS_METABOLITE_DATA_START Samples DDACS_ACLko_1_shield DDACS_ACLko_2_shield DDACS_ACLko_3_shield DDACS_ACLko_1plusshield DDACS_ACLko_2plusshield DDACS_ACLko_3plusshield DDACS_1_shield DDACS_2_shield DDACS_3_shield DDACS_1plusshield DDACS_2plusshield DDACS_3plusshield Ku80_1_shield Ku80_2_shield Ku80_3_shield Ku80_1_plusshield Ku80_2plusshield Ku80_3plusshield Factors treatment:No shield treatment:No shield treatment:No shield treatment:plus shield treatment:plus shield treatment:plus shield treatment:No shield treatment:No shield treatment:No shield treatment:plus shield treatment:plus shield treatment:plus shield treatment:No shield treatment:No shield treatment:No shield treatment:plus shield treatment:plus shield treatment:plus shield 5-Hydroxyconiferaldehyde 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol 260367 323098 696429 288480 0 0 695829 225463 671072 435615 231530 369827 473841 272096 357781 565047 0 330702 Inosine 2556788 6330863 6762598 1022493 3791394 6351547 1035700 3063246 2368245 541314 2532043 2478899 751305 3087187 2494407 1014388 1852849 3366135 3',5'-Cyclic AMP 354336 483472 382357 238661 523702 366747 313971 292986 316163 195577 366127 360227 265338 370440 226396 225143 251539 284598 Xanthosine 5'-phosphate 905588 1300218 815872 982923 1836332 1009366 905652 1162934 653567 509618 1190448 709691 397616 904372 466831 803754 656137 566777 Adenosine 16798622 20993998 25340592 12406733 25494452 28360320 13537505 16643300 29308206 9917527 21624490 24743188 10986931 17428792 26301284 14453313 21663224 25428514 Guanosine 1465930 2394658 2293421 883028 2583430 2798303 906429 1291245 1441808 544012 1431343 1552971 682274 1629386 1403591 834766 1329564 1669533 (1-Ribosylimidazole)-4-acetate 800353 730833 663591 871118 1028567 641853 732407 560508 926533 704781 857425 854782 561924 593878 683782 772954 468624 617491 dAMP 543855 1247116 1031058 516633 1462033 1937756 620913 1411735 1145180 712103 1210654 1020797 616984 1415103 825833 777893 1070136 1901123 AMP 62230852 118213320 118191064 64436360 141250896 114294336 74336752 95664144 114290472 53525676 102606560 125878160 65185672 119119128 101906296 77128544 104611200 116128320 GMP 5828801 9831156 9267693 6604709 13737288 13233313 7333339 7832303 11561887 5414977 9060728 12058817 6260562 9650423 10203793 7721219 11609223 11245793 dTMP 287504 781716 750808 304254 760619 1159694 511596 756270 702482 548138 1084480 658672 453825 971975 514452 687617 676494 1389761 Convicine 309271 318699 209186 238013 481995 289651 364934 308633 245683 196778 311151 265438 203314 319937 224457 305168 187736 284684 ADP 29873242 33650684 27548762 21530038 30977618 29294124 26477470 24581712 26239066 17787770 27352430 27176918 21029872 28517616 23547384 24267582 20831596 26255360 GDP 4557243 5855337 4328055 3241177 6939604 6095639 5738526 5445423 4930658 3518699 5909516 5481724 4133103 6166665 4499307 4897072 4455283 5528717 dihydrothymidine 315542 332917 204878 292919 535562 394302 493019 395706 417105 320584 479157 428066 335421 588942 349743 418099 362662 459192 Oxypinnatanine 2908585 3178777 3620343 2743525 4153695 2468584 4326008 3841147 4932577 1901405 3261169 3381387 2814465 4760426 4548020 4290442 3282137 4417999 Glu-Glu 46729016 62798964 45597812 38360372 71366576 61666824 62556908 48568444 49336292 32323754 56958308 47487200 39354164 65668012 42281156 52681556 38675700 54736040 GTP 1156267 1801928 1166098 634995 2569753 1994630 1476612 1585316 1200890 882530 2062138 1303897 898007 1632235 927709 1173156 981442 1067255 (1R,4S)-fenchan-2-one 3398226 2280613 4769707 3144596 4107544 5921100 3530786 5843033 4680552 3132783 4385783 3864444 4103072 5080635 4263848 7456394 7944894 2377975 γ-Glu-Ala-Gly-CHO 1564828 1848875 1421029 1430581 2617898 1913928 2022082 1566822 1866088 949600 2156751 1715684 1471355 1924367 1428495 1653965 1325367 2055214 Gamma-Glutamylglutamine 11703102 19915970 16350473 12717530 23094526 20273246 21663710 20822696 22511258 12886855 18593448 20974362 20487092 35689384 23112540 26030752 18293912 26509702 Glutathione 39676920 193534064 133806112 91203648 178407568 208289536 148855424 218281952 220842592 103209712 171061808 226082992 137544992 259931104 193142448 184564176 220150048 246886080 Ala-Asp-Ser 291816 486594 294923 268904 527513 527255 409889 383865 415415 397000 404898 408979 359808 545911 330915 535006 396621 614737 Asp-Ser-Ser 88169 146326 115753 85558 140402 104054 133630 100530 101792 90307 118625 146737 116909 132759 102936 126034 81959 110628 Gonyautoxin IV 253344 229865 174397 150230 302428 119422 185292 113456 134984 0 195279 192446 72212 147311 61940 131064 130200 114810 Dethiobiotin 496889 617740 447381 364830 854596 705093 647011 497756 526403 370880 619392 554926 440262 726461 389473 586334 416948 489357 L-beta-aspartyl-L-leucine 282710 280100 257200 242114 358007 277645 355976 270323 282280 208567 252343 317796 456480 664777 460834 571452 398594 465795 Glu-Met 136342 278009 223820 121113 299516 281007 205069 266358 276037 129661 317488 287574 234776 637844 403983 424968 359646 444898 Gammaglutamylornithine 464613 543206 432860 579554 624027 834287 540534 327571 361183 303227 389462 474570 367180 392837 342450 485394 266938 614113 Asp-Arg 315259 479662 400213 275544 569999 442206 501965 354739 417396 224035 383384 413203 379307 446378 408291 476964 366751 360835 O-Propanoylcarnitine 308234 650606 690057 395313 648941 682240 638040 623248 743316 451323 480796 726578 541583 909850 671496 643922 629356 652769 Val-Val 1254557 613098 690162 461479 660766 551907 460121 249957 282416 171795 407583 398623 240000 288219 213447 282712 195507 232878 Ile-Thr 1622275 2115314 1705334 1383945 2772542 2038925 1920842 1618888 1635736 900907 1886640 1629378 1267655 2030908 1290599 1713315 1238137 1837870 flaviolin 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4-Quinolinecarboxylic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Tryptophan 10630962 17145420 13845270 7087995 12677242 15333592 12123497 13296956 14140662 6405030 12703136 14498371 7863054 16149493 12473123 10982154 7448065 15380573 5-Hydroxy-L-tryptophan 317675 188783 206962 265268 88282 92436 370085 87068 160743 246109 193597 151784 295205 184633 163977 350331 85353 145686 L-Formylkynurenine 901334 358039 419128 838833 161922 0 1020920 120384 343102 688947 222359 296724 835566 231890 323155 882543 0 340320 5-Hydroxy-N-formylkynurenine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nicotinate D-ribonucleoside 199940 224710 167998 227760 393160 291127 254399 233585 264908 192457 269657 197360 167062 270704 186759 231431 273197 324492 nicotinamide riboside 134755 135647 104162 113458 231508 157961 152708 113163 144736 126722 175957 136852 102741 160015 106225 176604 139712 161468 Nicotinamide D-ribonucleotide 439299 590126 466201 322943 599020 441606 410183 469579 443865 263484 394821 492058 236497 484238 360306 389059 336631 388186 5'-Methylthioadenosine 8058648 11666728 12206649 2467439 10737968 8021249 2991487 7162508 8537584 1507625 6279764 5789980 2021565 7549955 5973605 2645142 4301133 5353197 Thienamycin 971103 1811558 1352490 1172861 2531364 1962746 1570874 1574901 1726053 1103185 1722288 1807166 876755 1513322 1379322 1462311 1305585 1611711 N-Acetyl-aspartyl-glutamate 825546 1146985 768972 769684 2061422 1492869 1559379 1177864 1722026 783846 1584793 1438355 1181006 1639092 1325834 1274205 1039518 1818769 Hydroxyprolyl-Histidine 423883 691207 458412 453584 1138502 731285 834975 781896 881598 551901 1068752 753300 535391 1056012 687027 745304 812180 968628 Ala-Asp-Asp 644913 822836 691063 545611 1044845 1024661 782020 553160 616664 404520 770485 625574 466382 760751 589844 569922 404071 759323 4,8-Dimethyl-1,3E,7-nonatriene 1279537 2155025 1447934 1267679 2163632 1799708 1134880 2565667 1642425 954953 2265256 1224585 1675742 2377028 1288281 1769893 3489736 1345702 gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide 10421185 22274534 14043284 10660346 32942638 26230096 17195146 18803506 18567020 8690252 23484056 19594528 10359398 22885564 18639204 17178054 17773630 23219414 N-Succinyl-LL-2,6-diaminoheptanedioate 502544 714460 422975 548812 925498 779299 802392 592316 605288 575185 922719 648935 539673 675430 550763 621335 498047 715606 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 2115999 580325 512139 1932995 522451 0 1876095 170357 472495 1613201 514264 408621 1361286 285938 401473 1517262 0 540360 Leu-Pro 1557283 1289016 959422 890300 1797670 1221069 1475788 1026072 1080972 681193 1224829 1135005 831006 1209682 855506 889236 734833 905965 L-gamma-glutamyl-L-isoleucine 199512 415671 282967 202977 426048 357933 351179 286091 315612 255525 334322 338286 399883 542823 304953 476409 347787 502264 gamma-Undecalactone 0 1333164 0 0 1439764 0 0 741306 0 0 1362853 0 0 1697012 0 0 1583075 0 Ile-Ala-Gly 2427025 3164171 2220442 2535324 4354093 3040125 3790698 2603980 3022845 1841089 3639201 2972814 2482632 3694438 2715106 3222624 2198315 2976968 Ile-Cys-Gly 207809 557766 389976 403167 1028053 845653 422499 547562 616196 259706 896076 559363 340639 803787 517122 525214 550898 674531 Hydroxyprolyl-Arginine 540936 634822 486340 637145 1253473 964708 1135586 831125 955425 676243 956380 983169 846992 1389620 1118871 1024409 975307 1141055 Glu-Arg 3968309 4042014 3144838 4453526 5892112 5138177 5253531 3908584 4756830 3261240 5371617 5197555 3520665 4814567 3785567 4312082 4251251 4815476 O-Butanoylcarnitine 250224 644003 633445 379963 724880 758805 588618 590236 699510 460054 537241 797795 475971 823332 636167 690442 624236 916496 Lys-Val 197885 150387 175907 99911 163743 167267 138887 138056 153408 96360 133141 119248 96523 156359 118416 159198 116263 166506 Caproylcholine 432112 5602561 292519 540763 5052678 344775 479779 6024526 448930 477893 7356071 350573 552505 5558093 409133 492852 4905723 403032 N-Acetylserotonin 1018949 976971 851807 443719 1220255 830154 965730 770777 458401 507602 1171269 465079 621874 1085764 487032 701904 971353 495716 Thiamin 503418 684617 531693 281820 604919 703034 524177 460855 453547 396319 598790 568789 369072 623398 393356 629540 410739 673822 phenyl-1-thio-β-D-galactopyranoside 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Thiamin monophosphate 1006082 920959 1158856 556470 997989 1065821 535934 378883 497098 295291 585872 470133 339633 495266 463118 430095 454659 435508 (-)-Jasmonic acid 222921 1763175 331097 0 1768791 0 0 1852486 0 281211 1482696 0 397185 1596880 0 320653 1535237 359814 N-(1-Deoxy-1-fructosyl)histidine 1484643 1946957 1303159 1124176 2303732 1904208 1991082 1523619 1603429 1109227 2086287 1404486 1191559 2045825 1273226 1495034 1254753 1811286 Slaframine 390831 439453 347970 302972 553464 533145 423339 360395 332782 260405 369684 410163 300631 434321 377608 348571 284419 353877 Glu-Gly-Met 2821798 724391 580198 2688165 492672 0 2526590 146986 495355 2519776 672594 428832 2169841 459375 436963 2303022 0 565733 Ala-Ala-Asn-Gly 0 314822 107859 294071 593514 423816 407585 477488 479548 378425 585635 472808 426691 583018 398592 517008 356977 463353 Asp-Gly-Arg 213680 166947 119285 128768 227699 175578 191507 144613 185729 58875 114526 124273 113834 165306 102137 185945 110035 180747 Lys-Asn-Gly 694148 754331 629711 701671 1503285 898634 1399028 881973 807027 555242 1244764 886875 643998 1014072 719838 872903 697093 835347 2-Methylbutyroylcarnitine 362455 956126 809971 644671 1106847 848396 1041865 803328 942833 599520 818863 1029292 890395 1314132 842618 1082566 728173 940019 Tributyl phosphate 401325 83309 385494 343589 882625 574093 863343 686524 690456 421783 94792 623454 442028 2109191 657253 797851 554309 1717958 N-Caffeoylputrescine 1245693 884159 919321 602081 931746 777954 614315 343294 385866 251144 460291 455168 300579 458157 252071 357417 218594 340758 nva-FMDP 1006336 1489487 1058390 821097 1958844 1662058 1483413 1224421 1197728 778365 1531156 1310764 926650 1840255 970189 1338576 1085316 1752078 Glu-Ala-Glu 1747072 2397568 1501792 1539277 3084118 2449051 2363395 1814195 1575745 1117267 2382773 1855041 1563201 2393292 1089195 2254897 1391017 2139159 Asp-Cys-Cys-Ser 1995169 3737066 3402188 2032754 2291116 2161216 3676807 1989306 3077650 3268379 2842051 3339972 3177454 3285508 2631284 4542964 1374336 3642890 Leu-Gly-Pro 1400226 1727725 1146673 1000557 2300934 1912533 1639687 1327943 1682572 666728 1729861 1762682 946189 1912176 1578129 1362185 1326081 1510477 Glu-Met-Ser 650557 292857 323923 230063 376915 298345 277017 187905 212846 200021 379392 216979 169113 235278 162557 195726 99671 194604 Ala-Ala-Ala-Asn 473432 315202 244477 662796 898057 572455 1442495 1079167 1544170 791218 1262290 1442741 1176045 1762118 991932 1465178 1004696 1847092 Ala-Asp-Arg 3436481 3540184 2743171 3493017 4776199 4705425 5081829 3644005 4362321 2948668 4144888 4092111 3313957 4487505 3598102 4050430 2943500 4383105 Ile-Gly-Met 2113763 3894737 2506032 1958191 5962598 4618122 4019219 3417125 3424982 1578818 4483621 3681517 2118673 4428324 3025523 2808952 2996174 3756997 N-Undecanoylglycine 225361 1157031 573722 0 1298164 826024 0 725919 324840 517333 774630 0 276617 572132 0 520507 935586 274633 Gamma-Glutamyltyrosine 81750 163601 214710 75655 209541 221632 225233 253135 210066 88304 115804 223672 413985 736521 534275 589871 494377 690405 N6-(1,2-Dicarboxyethyl)-AMP 949165 1416033 3011720 384673 2165390 3708657 750655 1010678 3271314 528052 1148903 3114653 538682 1602660 2744331 959608 2294616 3412436 S-Adenosyl-L-homocysteine 1061917 2086262 1970063 974596 2974396 2623585 1631036 1776302 2313495 734163 1779298 2524139 896871 2534844 2247197 1392365 1777034 2312961 Glu-Asp-Pro 782729 695838 578801 532746 968211 606386 785525 563854 534743 412938 787328 650632 440734 754910 620377 566504 391190 646115 Valclavam 639667 718259 510391 467592 792277 756885 629085 651625 619286 438621 740066 716177 463906 907427 520638 648299 502643 752459 Glu-Asp-Val 3974127 4513016 3417244 3273514 6011821 4970606 5014471 3371443 3629343 2635536 4647107 3665175 2923763 4803179 2981324 4571597 2970755 4423768 Ala-Cys-Cys-Pro 334013 298568 263863 276309 450092 270784 375973 199980 267251 69263 264006 275872 160190 268260 222436 266362 269186 161476 FA (14:2) tetradecadienal 5218155 4038607 8711359 5028834 5076368 10109282 5039312 9840904 6361955 5021715 6621432 6130114 7338976 9852982 6681078 11138391 12205978 4086817 2-(Arabinosylamino)-3-(glucosylamino)propanenitrile 278927 322236 325294 191774 399462 465525 340230 202336 321861 95229 266611 295544 187007 421076 294661 284643 219969 374805 N-Acetyllactosamine 71187 907932 474447 221025 523999 482769 475107 643079 678563 245491 454761 629488 332159 813272 641742 537674 346869 563386 CMP-N-trimethyl-2-aminoethylphosphonate 578826 811594 743095 409363 806335 810392 993901 952080 1174760 660613 797050 1223215 998843 1365100 1485725 1094459 1283190 1580432 CDP-choline 4076411 2199171 3065111 1387380 2994733 3448701 1839411 1653711 2507526 1116986 2442269 2114216 1237326 2042343 1963628 1623524 2540579 2860167 Ala-Leu-Gly-Ser 1486113 1540443 1381686 1655245 2206485 1749166 2172306 1777865 1949340 1023028 1751248 1617651 1360891 2090944 1399994 1582325 1395990 1803558 Ala-Thr-Thr-Ala 606301 891636 510922 648333 1179984 1076483 858914 820995 857317 538579 845503 828723 594994 951858 733559 680826 659854 976036 Ile-Ala-Val 532020 717544 427881 517276 1212145 795195 829052 599070 652670 444157 897864 700469 522648 914194 479203 657518 548399 758774 Ile-Arg-Gly 61167 88300 50413 96211 143816 82326 168833 112471 130453 77657 142299 151424 117478 144976 105821 155166 117234 115887 [FA amino(14:0)] 2-amino-tetradecanoic acid 0 0 0 0 838084 444712 708898 0 0 0 0 465828 0 605713 0 510133 402489 708195 Caffeic acid 4-O-glucuronide 223922 265192 132563 133123 353767 208752 237888 147266 216059 69783 194863 213738 71719 216591 176533 219392 144370 140932 S-Adenosyl-L-methionine 22511936 16167373 17205172 7853009 9422200 8731381 8177660 9440811 7856265 5603844 8784766 8568398 6853182 9956581 7703925 7165188 5809495 6882088 Glu-Glu-Glu 2849051 3301610 2248258 1932528 4032477 3103619 3473626 2838892 2959638 1805444 3280389 2968460 2044195 3417775 2313999 2876222 2592503 3050785 Pro-Gly-Pro-Ser 211638 313622 239974 202994 377701 271694 300605 260470 228338 162471 337942 256655 163641 289541 206975 279663 190305 274121 Glu-Gln-Pro 1713589 2072980 1599233 1277610 2708258 2080958 2245723 1691031 1679497 865240 2012011 2009714 1377167 2271103 1302608 1784341 1274185 1885587 Ala-Glu-Glu-Gly 189220 301396 225320 243481 387268 248132 384568 332164 247711 198326 297358 325031 187674 304095 239583 341337 225913 280362 Glu-Asp-Ile 392835 478548 331023 445281 632515 529693 611201 445032 411415 288848 563103 420556 371563 537188 350526 392071 319606 538844 Ala-Ala-Asn-Gln 179002 294194 174383 95007 351831 311371 236120 182929 242861 75238 268472 254741 138893 348477 246389 236283 194474 266452 Ala-Asp-Gly-Arg 328488 433309 247247 287630 504581 367962 482336 337673 403902 234265 486812 383612 248718 417282 384060 406298 324139 419696 Ala-Leu-Ala-Ser 1396435 2071530 1445134 1532606 2950683 2465010 2157265 1814957 2158685 1145065 2401066 1847259 1362881 2701773 1778352 1716694 1705149 2074529 Ala-Leu-Ser-Ser 1301817 1460991 1090597 1265368 2056130 1814981 1422233 1242990 1085599 799684 1486316 1218966 1163581 1380313 1200108 1237340 952958 1373246 Ala-Lys-Asn-Gly 3813140 5889218 4231356 4281340 7991938 6425898 7680725 5818852 7333076 3836680 6732123 6944367 4402376 7501027 5941270 5504519 4679657 6424216 Asn-Lys-Gly-Ser 2452459 3233294 2092031 2594771 3429718 3451303 2628170 1995745 2440017 1544880 2366700 2265663 2011584 2787318 1949437 2534216 1779870 2414747 3,3',4',5,7-Pentahydroxy-8-methoxyflavone 1577926 2072302 1100954 1505852 1951544 1919166 1276033 1352523 1587435 1586892 1632554 1678914 1520960 1554936 1271445 1281633 1090457 1129489 2-Ethylhexyl phthalate 2854425 3488581 1936626 2672079 3346949 3258912 2957941 2420711 3083046 3063852 2831711 2796249 2657052 3266604 2346267 2755848 2479151 2897410 Caryoptosidic acid 218473 261943 208207 226434 235835 223922 230186 258581 206252 202752 253437 230191 231695 200728 157859 236243 194945 190224 GDP-mannose 1356751 1938230 1560982 1132128 2181220 1695517 1297603 1282840 1168549 760210 1477500 1154888 946648 1657168 1065529 1246245 1049405 1250748 TMTT 0 0 0 0 0 0 647493 0 0 0 0 0 0 852002 0 0 0 721291 Bis-gamma-glutamylcystine 114038 593881 365672 594691 1256159 891026 789789 455733 506887 497212 458312 576006 674222 1111871 647362 1028484 695038 912821 Ala-Thr-Asp-Pro 1456242 2005036 1178833 1392470 2772247 2212116 1722599 1526438 1335015 915503 2074038 1474355 1145342 1756592 1266716 1622607 1375083 1815202 Ala-Leu-Gly-Pro 3379996 3213103 2577132 1927247 3979169 2925267 2622752 1969078 2226457 1260226 2657966 2160016 1656738 2810819 1707241 2157267 1502862 2131910 (Ac)2-L-Lys-D-Ala-D-Ala 420915 626830 423735 430989 973743 710506 646427 356275 672461 398857 623265 640571 480735 900590 560682 688827 481769 599163 alcaligin 178469 454275 276448 214480 391692 468227 355465 372064 432563 232955 333341 459239 292193 441089 386735 396393 403247 535614 Glu-Arg-Pro 857360 1075243 780004 771600 1300674 1200748 989430 802764 940598 540676 962843 1025849 697681 1001465 810583 1112990 760459 804263 Ala-Ala-Gln-Gln 216547 462940 227599 340875 641834 553571 421011 371657 348145 241026 435356 451455 294911 439975 344468 352837 263825 441127 Ala-Thr-Asn-Gln 394935 376563 320798 285494 411301 340430 311313 285414 435355 279525 332061 285749 273135 302876 310048 335147 277546 358537 Ala-Ala-Asp-Arg 293452 386774 340169 320886 573388 507120 461277 410275 349444 224469 467216 324439 307738 421466 330323 362952 235340 402042 Lys-Val-Pro 394038 404680 406762 249601 797141 556684 435817 414796 490312 253594 506994 438294 354693 603334 371020 399542 522937 557449 Ala-Leu-Val-Gly 283046 397448 314165 211562 466354 356915 462082 339780 345701 210453 338179 354347 295373 409628 320841 342482 257765 304643 Ala-Lys-Ala-Asn 395405 476726 356452 494782 631675 575056 459130 337343 468216 259210 403949 391909 345939 493864 347828 390014 315549 537009 Ile-Val-Val 2064096 1800015 1384955 1105189 1534038 1503208 979723 806691 1128457 975692 1021776 1096582 564269 852215 586116 767164 543049 1191923 Undecanoylcholine 533156 1415962 658634 724812 1184820 859334 1144332 1265030 858744 651068 758110 1353088 940237 1873128 1710479 1166605 761022 1444995 Hexadeceylamin 13204825 2820028 607389 4501943 3972209 890532 3208113 3074740 537283 1260103 8514867 654737 1373209 934676 2111144 1760262 766858 834114 Hexadecasphinganine 690561 1351227 999782 1734844 2806972 2172594 2560235 2312918 2149987 1471454 2793373 2463294 2255143 2565387 3165435 1791623 1653530 2923989 Riboflavin 214692 224281 300287 140904 275716 260995 183300 185532 155832 144288 239681 221005 163157 256269 175856 202562 179072 317034 FMN 188739 213067 223296 138982 314648 205530 242122 215666 171509 158556 218971 193295 166012 215469 162069 212339 113422 223994 Isopentenyladenine-9-N-glucoside 0 64340 0 301519 368735 244705 458652 376270 500202 313671 505215 574405 384912 716967 452661 629284 383036 591084 Arg-Thr-Asp-Ser 549773 754873 601150 326466 807612 715048 548143 563526 600126 328235 624458 706690 459745 837620 588608 620636 519279 683464 Ile-Lys-Pro 3418618 2776074 2361412 1860980 3726136 2964961 2836952 1982972 2093702 1421770 2575086 2000954 1612043 2919559 1910375 2478361 1909991 2093625 Ala-Lys-Ala-Gln 318839 507216 311745 315288 697211 612626 546038 560293 581473 306267 437586 506401 302022 528223 485977 445214 381864 495438 Cavinine 2318294 1307677 2017174 1253265 1562838 1271812 1337842 697857 845559 561065 1251167 831319 692858 901108 563934 758494 415730 817158 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 0 348905 238950 0 357616 255105 350273 261213 302563 120917 296250 297828 187035 349375 242603 292359 237925 308044 Ala-Met-Val-Pro 193894 336640 292638 232448 560149 445543 399822 316818 382453 159290 486532 403778 217285 450452 303407 261123 300206 408276 Glu-Met-Met-Cys 511232 2349252 1295170 1475424 4515075 3625896 2536419 1681225 2057149 1114170 2817206 1785574 1845227 3207750 1666771 2772540 1928861 3192997 Ala-Leu-Asn-Gln 268035 353141 296079 231872 411778 403677 348672 335500 284299 213884 412760 292322 256653 456136 271841 299357 270119 324790 Ala-Lys-Asn-Gln 0 249786 131288 152237 309653 231267 319291 217484 254560 124085 234680 232337 222577 262539 254720 230710 279167 210619 Glucosylgalactosylhydroxylysine 109191 104550 113583 62053 76300 109683 108812 90138 66408 67142 84933 69353 103237 107440 74825 119089 85658 74324 Octadecanamide 3124669 3336947 2618431 2785019 4467521 4177547 4352192 3056209 4199551 2825992 3209066 3616422 2353897 5249626 3307465 4642794 3689465 6204318 [SP] Sphing-4-enine 4587307 6649352 8180485 5204030 7586042 7926942 7608425 5568768 9157840 3445919 6456820 8718538 4244426 7626844 6730574 6167775 4669683 7678614 Sphinganine 43087276 56005556 48250880 54266168 110180656 72934720 82627312 66097212 76506792 44429272 68972248 74299616 56461756 111973848 66809280 77518464 75171544 111099584 Tris(butoxyethyl)phosphate 749055 1870554 1685486 1185912 768612 821277 1937454 1594638 580324 1767481 2088435 535904 2296194 1995070 1949346 3321934 3031976 1851326 7,8-benzoflavone 1598167 2019317 2001780 1278289 3415143 3825740 1941094 2078788 2359956 1283013 2999495 2339231 1245676 2629984 2031183 2221520 2504278 3051676 Phenolsulfonphthalein 141991 374663 504480 213378 0 181767 185748 111927 315168 106474 331449 220775 146007 155262 0 161016 0 285146 Folate 0 52355 0 0 0 69866 0 0 0 0 0 0 0 0 0 0 0 0 Met-Phe-Val 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Asp-Lys-Asp-Pro 68400 114417 61438 267222 432845 354531 423123 494156 532556 298432 506221 525571 378277 746539 480473 638731 534879 670662 Asn-Met-Gln-Pro 321868 443129 540326 245719 539533 554033 261173 335909 623954 179411 418689 524954 170708 321547 609753 259681 478663 516323 [FA oxo(19:0)] 10-oxo-nonadecanoic acid 1846950 1391604 1760194 1272283 1430761 1648020 1848755 1190146 1553821 1155217 1113362 1613821 1181758 1103896 1927889 1558232 1222932 1916915 MG(0:0/16:0/0:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1-O-Hexadecyl-sn-glycerol 1987937 1556890 2294485 1867943 2025381 2528151 1647245 1437552 2434906 1466555 1560928 2070183 1522996 1608666 2006179 1815986 1474697 2021942 Glycyrrhizaflavonol A 168202 715254 649719 252029 630911 873707 511338 819624 1051947 410301 573505 1050335 497320 1352979 1002076 756540 716824 1260780 deacetylcolchicine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glu-Glu-Glu-Glu 141044 202985 149648 98117 255756 193657 211105 169923 205996 119270 182327 172439 142965 212770 174343 210171 176734 149650 Glu-Thr-Pro-His 719589 603484 587919 638085 1103858 953182 792872 627192 762170 454910 695044 649491 528355 535808 531038 484186 418435 551237 Arg-Phe-Cys-Gly 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutathione disulfide 2576778 12862320 9108526 5565581 10095866 9969437 9030146 13259198 17167484 7757492 8059210 17061976 9065853 19277284 15156739 14449759 10048564 16762701 3Z,6Z-Eicosadiene 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2,3-Epoxymenaquinone 380155 296693 301322 254471 298033 336005 254054 252153 303948 257973 267383 257405 255979 343695 313895 312983 299438 310625 NAD+ 47203300 55905392 46660964 36119804 54788440 46263616 44561604 39866552 40489720 24991858 42392128 41861028 33490280 43041616 34102468 33291148 32454312 34821328 NADP+ 1240570 1559155 1210750 1002547 1576262 1554606 1516188 1337089 1589633 931495 1370819 1338332 1063842 1630891 1364242 1333532 1023554 1529446 NADPH 115183 634339 241556 42607 1094636 631691 210824 651343 418065 63306 629231 392046 118331 799756 405963 196829 758259 322742 Isolinderanolide 1026829 593716 853354 541644 672141 901358 973750 444228 871196 660028 492415 731959 426117 561370 396792 829446 542116 1430262 Asp-Leu-Lys-Pro 128561 221216 118438 257954 547488 390145 489873 522099 515301 295362 476573 584579 375243 685025 516911 494035 538750 642511 FA oxo(21:0) 503689 671324 549940 368716 0 565997 633062 0 439241 369930 0 614303 283079 637343 414952 424231 627411 526944 LysoPE(P-16:0) 1888818 1737140 1467925 1993940 2136115 1102990 1200538 1049248 896621 820319 2185368 1073871 634942 1393231 0 934276 699933 1609735 [FA (20:5)] N-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-ethanolamine 2668356 2412074 3451130 1206127 1674640 2846830 1015493 1160182 2025855 790449 1438412 2142440 552309 1660326 2720882 1547036 1073117 1667893 Asp-Leu-Asp-Tyr 333591 382854 265352 271604 545840 360202 425849 234718 245756 194415 377680 249664 205187 294938 190889 329496 214949 274970 Asp-Lys-Asp-Tyr 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Noladin Ether 322525 427603 234188 260632 429391 342666 346819 400056 287020 280805 305117 300969 261969 527890 286214 294118 390076 370422 LysoPE(18:0) 2172273 1726265 2035514 661326 1560265 2113058 1425620 1447814 2020216 1108770 1418746 1456696 1163059 1765447 1496317 1108150 1205267 1231150 Ala-Cys-Tyr-Tyr 370461 672824 229933 435544 1320515 1085500 856872 395879 620464 224885 751841 617087 236506 700569 461869 548254 309087 760497 Tyr-Glu-Glu-Glu 316966 393687 216858 234102 357586 341446 285757 222000 217112 189671 274696 202884 222963 297402 194715 228440 224877 228316 Persicachrome 447963 288877 235611 206616 277510 239097 349280 387254 218147 174315 386985 229510 186588 310716 210724 216052 213706 229933 FAD 1148913 1601783 1307926 903548 1845088 1554117 1401525 1348191 1532497 795453 1618547 1314348 1035718 1750645 1086584 1454733 1081209 1339472 [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene 596795 376589 873714 430384 370686 802501 449210 451005 623616 396845 187008 476961 560889 0 627131 611212 143865 452814 Pentacosanoylglycine 0 3753344 0 0 3267952 0 0 3550229 0 0 2614633 0 0 3411401 0 0 3745161 0 (24R,24'R)-Fucosterol epoxide 2803599 2823555 3004990 2208199 2347857 2313471 3010309 2512499 2501651 1874626 2567049 2868155 1828406 2899262 2021890 2441688 2070096 2802777 Urea-1-carboxylate 155777 144583 120626 141899 136213 115629 155223 144032 135795 147395 114790 120945 129156 131023 98757 141402 159692 133733 Phosphonoacetaldehyde 4985414 7530483 6473739 4212245 7143545 7962937 6893925 7090409 7019107 5170432 6739472 7821842 6262045 9066916 6419448 6270831 6536763 6752213 Acetyl phosphate 966168 1330874 1021682 890185 1277148 1180691 1025533 1229557 1196504 750673 1047000 1232306 740894 1310730 1116200 1175049 1286285 1244006 Hypotaurine 595173 16972438 11132779 5717628 20199518 19680230 15021462 18944742 19920526 5811041 8519788 20968284 9432981 22160466 18354222 14561411 22132470 19385282 Ethanolamine phosphate 19847686 19448678 16917498 16466855 22182232 17853886 19122560 13712722 14456427 13348147 18366356 14515194 13748793 16669111 12188586 15495265 12574077 14399288 N-(2-hydroxytridecanoyl)-phytosphingosine 9719744 10094742 12976051 12046786 10644813 12700304 10584630 5926805 8947539 7765660 7347869 9291162 7659973 7869364 7707909 8888389 5244076 11430779 N-(2-hydroxypentadecanoyl)-phytosphingosine 86511568 46798380 80010392 51930788 49236692 64747968 69533480 32768820 44891624 39718500 31563620 49488516 36498224 53074452 50015808 57131020 32139150 64985000 [SP hydroxy(16:0)] N-(hexadecanoyl)-4S-hydroxysphinganine 1863730 2331486 1741300 2020034 3129134 1994689 2695817 2021873 1770311 1920687 2036410 1897898 1655441 3051664 1870780 2384282 2115169 2079842 EPC(d34:1) 45131152 46050560 70852984 29577814 69791848 59971860 37245960 34141164 57991772 22385856 38492304 62067416 23336590 55200640 49218716 51970976 39257716 70558352 Montecristin 3838976 3573982 4291267 2993063 3863676 4487418 3763187 2761449 4141169 3537702 2677149 4528572 3446885 2785894 3054220 3108974 2613449 4581679 Cohibin C 9401529 7593236 8673300 8135211 7749577 10763337 9724916 8372940 10580674 9038093 6970407 11791399 9548122 8911765 10986138 9324765 7647565 11291261 PC(29:1) 1054683 1458631 1239787 1064224 1767640 1780985 1230061 1166527 1462201 1006239 1654927 1574929 1037730 1624616 1722256 1319793 1384892 1875310 PE(32:0) 3378964 1620519 3550763 4345801 3493722 3411967 4715338 2530150 3089166 3736587 1461709 2109414 4109100 2352623 1958203 4367963 1739228 2762870 SM(d32:1) 1043485 761949 1541246 592178 1409929 1326296 861131 716688 1373460 413070 938346 1640688 399983 1121237 1468177 1298619 827702 1116007 PC(30:1) 22134364 26085792 24100754 20505250 27679746 30585390 22933558 19279136 23768328 19376392 21905894 24429612 18543608 19292674 23032412 20371190 17808726 20289534 PE(33:0) 95568624 109472144 105295752 79052560 125085176 124193480 66684872 81282512 71148440 62054532 84185664 91228688 75649520 96546056 76311752 79092584 76825608 99153312 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 4197047 3992702 5191566 4858718 4307001 5652819 5373283 3559768 5532732 4652073 3894484 5162359 4668398 4262074 4893851 5265735 3520487 6270675 PE(P-34:1) 796331 600602 597809 440391 633170 666976 670407 791058 571802 445236 618208 591092 333282 645059 498589 441992 410398 701380 SM(d34:1) 9073161 9575124 11657174 5006847 7516238 8860258 8319994 5685181 7202390 4139732 5796638 9115433 5197330 6037774 6547207 8627573 4504504 9519121 Phosphoenolpyruvate 704313 551983 280456 373355 618640 409492 597609 294823 256402 192676 423557 220516 394913 359201 160811 227088 182719 198268 N-Formiminoglycine 0 190489 116374 141491 267091 227102 141284 328346 240912 222502 264066 221503 142684 232610 202724 294254 282688 324126 Guanidinoacetate 205685 582967 618595 324942 605078 681556 904615 931885 767794 629813 546452 935343 714545 1056102 1143615 935735 681222 1237630 L-Alanine 4752149 10311369 6770207 6364155 10790085 8767074 10436617 10870785 10176846 6575473 11228712 10040521 7320441 14611352 9903053 9585103 6927449 9664017 L-Serine 5502587 8402164 7225467 4915120 6412315 7788031 6041216 7599892 6165536 5118862 6375546 6457077 5007626 7935847 5391775 6044938 4461759 7854944 2-(Methylthio)ethanesulfonate 1043458 1300587 1411497 905908 1440141 2198362 1197780 1361776 1753915 977888 1662957 1621912 783769 1775675 1660249 1206557 1471234 1925100 PE(35:2) 4606159 6058671 5902741 4397464 5992490 5936498 5428349 4592829 4348429 3174870 4397852 4766637 4431977 4666802 4258178 4484909 3615212 3810154 PS(34:0) 1497862 1657421 1712040 1141216 1689439 1559884 1214007 1284808 1250117 1006643 1626372 1428965 1014852 1279526 1110727 1063928 955072 1277155 PC(32:1) 42813852 43770648 31976184 40812464 60108224 61178392 54166440 45702100 54208860 37663944 47020136 52246916 37095716 46302272 42633108 44874116 40294980 55097360 PE(36:3) 1640740 1717063 2126089 1349727 2556943 1645776 2011708 1579245 1599286 1367084 1751323 2141139 1752802 2124776 1763837 1439643 1395741 1324377 PE(36:2) 5338946 8311636 6913072 8091489 9722570 8718839 8344044 8155047 8238015 7109219 7986269 8185363 7993206 8145517 8786243 8125399 7257734 8547103 PC(34:4) 4075437 2853607 3411063 2875668 2742588 3105453 2619828 2541343 2298060 2001665 2450629 2022630 1836539 2474272 2254003 1848060 1774423 1943001 PC(34:3) 10324245 11593022 12569930 7681783 9348211 12323488 9446423 8508786 9536230 6936397 7786879 10697150 6794823 10331082 8786687 7882536 7659511 10171547 PC(34:2) 121552960 136225808 128710528 112445168 145001424 159643072 133521440 116553952 138146816 112928384 124566304 137547984 111952552 125246392 125103672 120183232 102317224 139347296 PS(36:0) 5146388 6345206 4536886 3988705 4462393 4803707 5144301 5344790 4498058 3469720 5258898 4424368 4505835 6081019 3922265 4561758 4054037 4478361 PE(37:1) 29189448 39495424 41950716 22247694 55552912 53539456 41414340 33648492 57242472 16090367 18164218 42908780 24954940 53041000 53671592 39833352 38656128 68397448 PE(38:2) 8933743 10617045 11294743 8412631 10346252 11766045 10802789 5707088 11776411 7079154 9106292 10851751 7859754 9739485 9832459 8529044 8359859 12566178 PS(38:6) 1583720 1311970 1214734 955217 1203738 1191479 1002142 894024 854300 622483 834430 815839 640572 898183 594150 869215 0 948335 PA(41:5) 1304619 1661760 1418207 895213 1003027 749533 1435352 752012 1143205 1021938 1248836 1681957 1093819 1049877 1230667 1304531 563342 1216173 PS(38:4) 8670071 4240127 5268513 2736226 2970089 3499752 2988916 2414012 2440857 2411946 3235491 2859673 2345641 2048418 2533699 2612912 1937561 2852751 PS(38:3) 4231157 3351482 3732259 2191513 2448694 2836465 2796849 2259136 2060045 2162152 2383252 2371975 1965083 2210284 2013176 2053669 2041285 2058673 PC(36:4) 65425764 45979896 59457844 29358992 41161396 41799680 32717332 28137622 32628722 23682954 34435664 31141644 23872172 29551584 34611836 26090214 24243098 30138620 PC(36:2) 221928560 259246048 214804816 263013200 321553792 304619392 308437728 283226400 288476000 258330320 286273568 293307040 277352064 316732320 284610688 292443200 260057984 309839360 PE(40:3) 1860498 3108945 2038407 2691189 4489370 3837359 3522056 2964008 2186552 3002354 4197219 4378497 2821039 3853447 2941458 3321242 2854250 4105217 SM(d40:1) 1318265 1161922 1639717 420737 904944 1339903 771017 463510 993335 231744 603423 916167 293629 949807 896214 897243 479167 1694401 PA(43:6) 2157053 3050982 3019200 2004917 1854299 1489334 2897925 1930026 2294971 2335393 2225554 2642328 2258620 1875337 2570965 2616795 947664 2633445 PS(40:5) 5786014 3884843 3923696 3262954 3752887 4530591 3545979 3478966 3068797 3100664 3692265 3218633 2837898 3416481 2864045 3459824 2905198 2640892 PC(38:4) 26715446 26424196 26200530 18062976 29012816 23199152 22310014 20158602 19068536 13998747 20211706 21213268 15647506 22996288 19517214 18519702 16999628 19998626 PS(41:6) 7240551 7200703 7417227 5778898 6658416 8576125 6340710 5121432 6516458 4686529 6085551 6418218 4973060 5441877 5965471 5494551 5754232 6051253 SM(d42:2) 3688871 3806465 4080857 1449234 3368082 4266465 2807234 1834073 3333901 1009965 2877631 3591540 1318094 3141582 3548224 2491877 1758222 4467961 SM(d42:1) 3710135 2785637 2877322 998010 2561844 2661216 1958075 1367021 2057133 540826 1847053 1743046 567924 2300828 1973383 1867719 1263092 3077700 PS(42:5) 7591428 5008922 5231100 6827623 7034577 8016259 6101009 5193941 5517796 4437455 7530494 5299624 4750985 4277121 4760998 4593840 4178698 4782408 PS(42:4) 3110069 2949199 2417885 3544269 3993430 3340945 3895580 2638254 2554604 2725757 3717523 2786598 2363445 2605695 2697010 2836657 2242383 2506216 PC(40:5) 12338220 12555666 14488824 11321395 15344647 15658022 13594649 11763973 13952247 11223389 12631119 15656348 10594169 13944854 15837048 11834283 11454647 14291308 PC(40:4) 5401912 6595777 6718373 7260450 6991718 7744386 7634892 7605615 6871316 5724496 7819464 6412116 5944637 8156026 7168682 7337599 6673984 7584962 γ-aminobutyramide 265514 280616 254907 215443 219806 295086 221566 231183 267904 307998 229272 205225 272363 220854 269340 238211 253923 235472 O-Phospho-L-homoserine 78733 272482 163300 172886 407779 266521 285519 473259 307956 303925 430771 372928 358621 370214 331656 401751 347953 366731 3-Butynoate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3-Cyano-L-alanine 89974 85148 78119 99447 94413 79514 98515 97984 98592 100952 90778 82272 85238 109793 81780 94749 91138 76441 ZAPA 128827 66432 72916 63110 62226 50947 58168 0 68554 47397 0 66335 42630 75108 79495 47104 0 76450 2-Butenoate 131703848 121368704 111155008 87012056 125075352 109737896 91873096 71267280 82917744 66453308 84175864 75610368 70714984 84083520 57787464 75539024 56490684 80310032 Creatinine 866253 1586752 1046033 1020078 1811403 1703327 1388003 1858630 1439015 854384 1569156 1453629 1079930 1688195 1324185 1454598 1626561 1591404 2-Aminobutan-4-olide 236811 256699 264196 234424 375275 354225 357157 261366 396399 241578 275504 350031 221854 324042 273712 317780 226043 336632 formiminoalanine 97368 110167 121170 100715 102187 101774 120704 114608 128631 135432 93758 125816 136441 107859 85146 122417 92335 136129 L-Asparagine 1336998 3109389 2948096 1335508 1812227 3295019 2567983 3160364 3812852 1810378 2370709 3492204 2160648 3997916 3595159 2430671 1982137 4292776 2S-hydroxy-butanoic acid 0 0 0 0 0 0 2567983 0 0 0 0 0 0 0 0 0 0 0 Creatine 232359104 587967488 423462912 341237312 702547200 777175104 693128896 548902912 720824896 387852160 732397632 747674880 521226528 702868608 622771136 675460992 526618176 806760256 4-Aminobutanoate 1365532160 1225201664 1145180288 895983296 1347894016 1146550272 933218880 755955136 910459968 676868032 928301568 826408000 726299712 859202368 622912192 787702528 612989760 839300352 L-Threonine 6399256 11211753 8468591 4696176 4685228 7641602 5160120 6362611 5861823 5043646 7872145 5506435 4941494 8401076 5339651 6358166 3247898 7854849 (S)C(S)S-S-Methylcysteine sulfoxide 0 226469 69808 49050 546684 443602 207959 309382 313338 60848 164804 321843 134068 494375 290838 234676 358989 424903 (±)-2-Methylthiazolidine 203552 379911 252144 177988 543593 433536 301816 328532 344059 159343 326146 373180 156227 377388 216850 235615 247615 337622 L-Glutamine 124050024 133684016 129598040 54112804 37814844 87085176 65591088 70469296 60743060 85483216 89628168 60790056 67670136 77959168 52320312 88519320 35676480 99131880 Piperidine 1291474 1581545 1588462 1150566 1888304 1829231 1461947 1389818 1431333 821364 1231961 1744314 1050934 1727485 1884583 1181584 1267093 1537897 Betaine aldehyde 1431700 1669910 1475130 1326290 1540184 2089055 1726431 1443625 1465464 1598891 1525477 1488797 1593202 1494894 1379888 1662808 1329436 1744690 L-Valine 13712520 25369242 19568256 7678173 9352284 16611215 12141663 15213475 13794329 9010191 15499962 14537819 9793739 18680622 12898339 11859193 7371479 18443532 L-Methionine 6424960 16191409 13365245 3517307 7996965 13303716 6707210 10472614 10996652 4552173 12209252 9539331 4603538 13189457 9321283 6383898 5301090 13150535 DL-β-hydroxynorvaline 605679 881613 506132 622238 898564 664298 1698841 1163664 1032574 1037813 1415271 1005131 1413228 1343018 955803 1701308 940935 993497 L-Methionine S-oxide 3526973 1845916 1774666 2412907 854379 246443 2430070 794417 1307958 2558604 984268 1149913 2203581 1007548 1206889 2476895 260967 1335835 N,N-dihydroxyvaline 209212 314752 137964 259546 477245 401186 313329 273381 210274 167872 375887 239633 259091 380057 181149 272421 220069 280736 DL-Methionine sulfone 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Ornithine 637266 687386 576492 617752 647124 575774 623609 677361 648526 487905 541520 612149 560098 835458 398671 601194 463993 578510 N-Lactoyl ethanolamine phosphate 1114874 1055805 565226 1089807 1617699 1009049 1342081 1267346 851047 701417 2242526 652490 607900 1133237 562773 950591 903439 820763 Ribitol 324157 549361 276488 310544 516225 315744 364524 966577 337580 459966 958795 356335 301360 691543 399020 566618 454747 471310 Choline 4888064 5473630 5323866 3217825 7279771 6664288 4269164 3829676 4837695 2834304 5106756 4533968 3281133 4112646 4237091 3385541 4227290 4452241 Choline phosphate 1250896256 2239131136 1729100672 1226947840 2235904768 2079398016 2065376128 2032392832 2067617920 1418716288 2072760576 2074479872 1620718720 2360669184 1782913280 1817741056 1778361088 2056729472 sn-glycero-3-Phosphoethanolamine 19142806 26272822 18238632 19181288 32069086 25671042 26099832 25120860 24333652 16439029 24983648 25863092 20050814 30277208 21371138 24802382 22690596 26195736 Hypoxanthine 2575336 4770516 4785034 1228009 3554936 4631041 1389698 2741693 2954318 837120 3373305 2771131 1060643 3488453 3082312 1372272 1900338 3977333 Furfural 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adenine 3012115 4399962 3261952 2185338 4368023 2947592 1232814 945711 1689887 592929 1653980 1417884 742211 1703770 1205822 890459 936149 1302049 Guanine 8066793 20727390 12873144 6108590 15585843 15990155 2970264 3674688 5424002 1518718 3783541 5222352 2366449 4865005 4383738 2146501 3441106 4735403 Pyrrole-2-carboxylate 151228 173112 93092 189308 278861 243466 229523 213542 240394 158432 210053 210334 202198 208494 160866 214520 140254 220818 Imidazole-4-acetaldehyde 462644 435607 295328 524005 175537 448600 575447 410895 228020 571327 426426 294581 716700 255771 199957 442807 359638 311722 5-methyl-barbiturate 361377 133356 130388 162477 158349 76789 164129 73230 54197 46281 165101 80072 59441 69643 67129 76491 49802 0 [FA (5:2)] 2,4-pentadienoic acid 479065 328171 165958 368113 362058 188034 301678 313312 179787 270237 622397 150724 228940 266085 103069 272583 195407 201614 (S)-1-Pyrroline-5-carboxylate 1911015 2295409 1524430 1694357 3049217 2397586 2284024 1949151 2052834 1238228 2543034 1961580 1476798 2490050 1509116 1989014 1556858 1882296 3,4-Dehydrothiomorpholine-3-carboxylate 94551 182423 214222 220114 172734 0 420789 198991 238726 330192 169146 239484 299867 255571 214016 509659 73858 286007 5-Oxoproline 70181728 78597440 81499520 138404144 182750224 171231360 165169168 175272192 139520736 137396016 157356464 145773008 136922560 190939680 125344016 171314416 151636768 159451696 2-Oxoglutaramate 394078 688826 535847 444089 798478 642326 502741 519566 508695 351834 593611 432861 322026 663411 382488 597266 449408 712990 5,6-Dihydrothymine 19578322 27944310 26530996 20156526 36747028 37494452 35811488 27595972 44140804 19674934 31575912 42891292 25393746 43178016 40426024 36294992 30148082 46127260 L-Proline 6851247 16447044 12715424 8303786 16088605 16362359 8707661 17277100 12807751 7754102 13977252 13310882 6858344 19625122 12050667 14025107 13061986 15368539 L-Glutamate 5-semialdehyde 170396 246036 182327 192548 265773 284726 279292 244324 227554 183214 299056 279621 161437 316814 296048 235894 279433 284757 L-Glutamate 679621760 864324224 665525824 666859328 878983360 841096768 753345216 812324608 701068736 651598080 793486080 691100032 669184000 949936256 639494080 836915456 763970880 790462208 4-Methylene-L-glutamine 63806 58809 70547 48052 62540 60069 68723 66513 75521 0 77870 77428 43219 71146 62469 67989 0 75829 N-Formimino-L-glutamate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N-Carbamyl-L-glutamate 4967352 6628903 5423535 4845762 8099729 8701398 6049613 4746099 5471554 3519095 6042174 5777514 4214257 5912946 4458230 5046658 4082981 6535256 Glycyl-Asparagine 266723 495416 408225 395371 491008 429564 460760 502527 352351 309572 467682 324010 357118 536205 246005 391560 318977 404973 L-Pipecolate 2133925 2372251 2052615 1668016 3115362 1867058 2115765 1684577 1970199 1323657 1660137 1630637 1493661 2138878 1589801 2020808 1274919 2010381 [FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid 251634 332939 264064 464326 479328 529176 418004 276657 294749 238767 427300 352608 270505 321316 247354 328019 295689 329847 L-2-Aminoadipate 24952568 29083758 21130434 17152892 25614844 21712554 24576912 17489044 18412310 13821066 19567198 21683836 18945850 21687966 17171666 24018658 14840375 19478108 γ-thiomethyl glutamate 2843443 10953347 8075702 5488477 13082704 12241124 10586554 10642844 11328721 5621597 8432183 12218618 7075903 15125766 10544550 10022783 10795763 13425008 4-Hydroxy-4-methylglutamate 13606629 9076977 5538585 8843113 13417722 7824055 10280044 9060999 6489151 4411296 12488151 6593064 5140332 8941984 4003397 6933008 4663380 5834408 5-methylthiopentanonitrile oxide 392596 709611 506191 379344 893127 822335 573707 590632 512754 287859 862547 614772 340456 705581 585480 538391 512237 706708 D-myo-Inositol 1,2-cyclic phosphate 1832779 2745972 1799637 1488173 2059897 2434248 2432478 1825963 1533269 1569055 2205058 1793795 1508201 2121140 1368649 1804385 1358241 1855392 D-Glucono-1,5-lactone 6-phosphate 768586 1552386 936972 761766 1490309 1460470 1119398 1144293 1038322 800190 1353217 1047193 769332 1495173 877730 1023077 1194449 1076781 L-Lysine 1,6-lactam 2566270 1694223 1526226 1453530 1333908 314607 2381944 625547 1184836 1172748 1237905 1002605 1281304 1080042 1011713 1708008 214088 1152588 L-Cystine 1957438 1818541 2078900 1167763 562581 962004 1411812 1109085 1015022 1580642 1042404 1105753 1807840 865904 804794 1413207 569799 882691 Metenamine 2672443 2724066 2678814 2343846 2734377 2558211 2997375 2598838 2940502 2472675 2450003 2587191 2747615 2830694 2490946 3013844 2591933 2561994 N-acetyl-demethylphophinothricin 418396 340099 399230 414907 240977 368529 299968 528844 314066 491105 456978 358120 426619 363904 415600 385897 388548 323634 L-Citrulline 404651 463255 488943 1102877 1259205 539065 689388 3294379 696855 459065 335631 699772 401163 995770 590038 370643 706963 685952 L-Leucine 18146314 31195228 28231214 9672479 12797249 22648166 14557086 19970414 17991558 11977048 22931568 19590946 12083820 25627008 18106746 17827444 7868770 23994902 N-hydroxyisoleucine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 D-Glucosamine 1785754 2217428 2128797 713433 194428 1510407 919159 835511 1050766 959648 1204848 834435 1198460 881901 725938 805635 461710 1968445 2-Amino-2-deoxy-D-gluconate 491476 111143 366927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 L-Lysine 82724280 67566760 53425196 49371772 70310352 54762544 60010120 55218876 44539080 40806132 64750984 43808504 40840472 53352208 34800836 64524784 33169026 46632164 L-Arginine 90921904 68500312 61254536 52698960 70647456 54018384 61149268 51854020 46099372 41040020 70791920 44441608 44057000 58076712 40467172 53909900 41120080 46253224 Mannitol 46196764 25295060 11552559 20047796 29296930 13244690 23192030 34660472 10038306 20400456 64503352 12306902 16810188 24968330 10559464 16530471 20170186 13024977 Triethanolamine 257077 286483 224849 199415 455025 196096 275941 220653 236478 221021 251553 203053 207058 290709 241548 196464 434972 233757 Glycerophosphoglycerol 8338002 7190756 3819675 4677132 8947842 5712667 6369414 5419257 4683734 3430513 7258826 5043002 4118053 6443374 4315554 5201959 4440859 5044927 D-Mannitol 1-phosphate 3329455 555921 194269 596359 723466 250080 579521 739324 179156 518807 3129541 223968 324788 508689 230142 397966 332024 237295 Nicotinate 5521457 10115714 5063646 4407270 9794799 8623027 6176091 6634972 5272484 2591201 7250265 5015093 3544787 6632911 3711236 2767429 2386173 5034865 Nicotinamide 4184971 6510926 7027613 2441277 3907485 5518374 3386270 3648668 5017218 5076893 4917588 4524972 4691297 4296990 2672400 3111497 1970316 7079355 Urocanate 1006538 685161 893609 1347702 916637 984116 724882 1770818 1152226 773481 528420 1068486 740982 1615360 923255 717638 1158898 1342102 p-Benzenediol 2329836 1291240 852518 1215037 1514634 805429 1290631 1749107 684169 1181088 2970519 704996 891436 1281760 721273 1050929 1187691 888622 3-Methylguanine 0 559146 180795 0 444000 993631 180822 705778 585758 163946 378695 615011 180386 851222 511836 260914 987443 837007 1-Methyl-2-pyrrolecarboxaldehyde 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4-Imidazolone-5-propanoate 1314996 1806611 1206136 1587367 2867877 2199550 1925068 1569749 1778494 1048779 2038259 1988152 1555564 1899873 1876408 1785705 1328028 1930302 2,3-Dimethylmaleate 450201 710557 605630 164665 0 375650 255038 177615 254577 402512 511126 475839 402757 149791 103773 131346 0 598124 N3-hydroxyethylcytosine 1029547 1235941 1115530 812026 1170021 1177659 958868 1060670 922396 747229 1082248 904722 799378 1358530 950000 1127854 786805 1031227 5-ethyl-5-methyl-2,4-oxazolidinedione 478955 466988 362259 352500 534150 499232 385063 383624 323886 254107 399734 381599 303306 354002 350246 345474 327595 373398 4-Methylene-L-glutamate 669641 381567 319046 423921 519737 353657 592508 446268 379799 220702 478899 368125 301336 350745 283344 312584 250672 381705 a Cysteine adduct 3322211 11054265 9238545 7113449 13050947 16683270 10922845 17528298 18992402 9389343 14629392 16291103 8513236 21883274 13785200 16001263 16350959 25231396 O-Oxalylhomoserine 118338 184254 87741 120944 229065 153308 197986 171546 125368 52138 233089 140805 110632 342697 145903 153792 153444 155304 methanofuran biosynththesis intermediate MF3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 [FA (7:2)] 2,4-heptadienal 926795 3458061 452634 880554 3248984 428078 437764 3449748 350205 692771 3885062 447585 776170 3042555 402263 563461 3046388 585004 3-acetyl-3-methyldihydrofuran-2(3H)-one 1572338 1405990 1359462 1815646 1518192 1618244 1491045 1687042 950563 1611123 1593703 1253296 1535148 1395396 1850581 2264940 1499740 1518722 N-Acetyl-L-glutamate 1742797 2774133 1919126 2498876 4514905 3245511 3591837 2678458 2776524 2298669 4095267 3070887 2697333 4446127 2407971 3744767 2231250 4051743 Glycylproline 330707 515516 453681 286747 529767 1154997 297457 360682 397846 181835 381101 420030 253897 486115 334364 344594 331273 625352 Alanyl-Aspartate 8470947 12079881 8756146 9969148 17527442 15737294 14306920 11804539 11463095 6849275 14845143 11602643 11334891 12891472 9777845 12692523 8921200 12980962 L-beta-aspartyl-L-serine 968484 1164523 865463 934238 1356617 1114176 1285598 1043777 1078117 730159 1097423 1044937 878707 1126293 1069134 1061077 896876 1026217 Quinate 418025 519228 338279 308880 582107 541323 378192 313368 346949 321067 537900 337916 340346 486862 290350 409941 257814 576075 5-Acetamidopentanoate 95344 180130 158366 139034 159142 102408 198227 129707 79975 154262 131846 134768 99760 188340 149689 82360 136987 101758 N-Acetylmethionine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Calystegin B2 457195 380772 276366 229027 347087 283101 261100 208117 175643 144886 316305 254498 174732 216018 153278 202095 175443 170933 α-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 4533303 7226959 5389185 4371427 7719256 6544494 5428514 6563552 6124935 4119680 5620048 6200140 3975379 7541369 5787255 6533791 5970508 6805824 LL-2,6-Diaminoheptanedioate 49937260 44682988 30812970 29014784 48674848 37241376 34944976 23783560 25692910 17637202 38438548 25671902 19847998 32373604 19679038 26364842 20890244 23809184 L-Cystathionine 339179 506682 557479 344930 792590 627563 480334 391196 538567 244413 361500 613878 332171 569576 502421 524969 410912 619696 N-hydroxy DAP 136283 154187 124574 74718 190140 177008 75919 66963 110843 57475 57289 61629 60994 126465 60591 62775 57491 118794 Acetylcholine 1786681 4340194 2036637 2056489 4488341 2735691 2548140 2988561 2689047 1378991 2869231 2373537 1585874 3133765 2226710 2160946 2170791 2363932 L-Carnitine 10032045 32686484 25610148 16553475 37958272 26966126 32166382 23575340 27618424 16163890 24232846 25473936 17833994 33983488 23337814 21715908 21367428 24383030 Homoarginine 367721 383602 334509 330048 673100 426819 537743 331791 298308 334712 519310 334025 281764 414422 250199 403050 282211 310484 2-chloro-3-methyl-maleylacetate 1011839 1388780 1074292 893056 1065776 979941 1161252 846506 774477 747818 1063606 793581 738090 1070572 593514 864284 618499 1142565 1-Methylnicotinamide 1281949 5608890 5079900 6113024 10395570 9534504 8818447 10102672 9417639 10013344 13150510 9751134 7557737 13522099 9923955 17130938 15901454 17895804 2-(Acetamidomethylene)succinate 705237 592024 457161 816155 299161 0 915229 240797 438286 1063090 493027 416582 934732 421776 431220 1073164 0 663972 Phenylethyl alcohol 961390 5000091 902005 1089136 4660549 1214554 885642 4427234 992187 859662 5062327 960162 882702 3875956 936766 1041543 4077556 790584 Pyridoxine 9155047 13827871 9361303 7413182 12069144 12684143 10624351 11503434 10312763 7149515 13223183 9694281 7438967 16002119 9260005 11850014 8035460 15102817 Norepinephrinesulfate 393653 1129227 1188081 521351 1413061 1510144 1181062 1262040 1515054 731480 1038244 1310064 868097 1605786 1241072 1450771 1174602 1530417 L-beta-aspartyl-L-asparticacid 554882 879442 606458 693045 1260782 1103889 908322 726817 729809 580261 782409 725939 655909 1050914 559824 1080706 704052 882817 Glycyl-Histidine 2800974 2802785 2788513 2247754 2237516 2306947 2704948 3015547 2674479 2640684 2732081 2634262 2589474 2986822 2814673 2961127 2845336 2846436 Asn-Asp 165918 300750 218563 153607 307361 245027 265940 186749 233071 181534 267007 243595 160455 254085 181434 262273 196990 260401 N2-Acetyl-L-aminoadipate 3592244 3632153 3225834 2318621 4365974 3412188 2984060 2493614 2598163 1748286 2909051 2846249 1803334 2930145 2692177 2622457 2274590 2667609 O-Succinyl-L-homoserine 968906 1627022 1033779 1151086 2035831 1437733 1689293 1678712 1177989 1010190 1611686 1181413 994385 2027241 925998 1487546 1181243 1634295 Ala-Pro 222717 307236 386349 219820 360401 695235 202686 291736 298567 190799 249863 359578 193867 317390 241713 289277 328047 438417 Alanyl-Hydroxyproline 721602 1194192 810593 650731 1448046 1204494 1336534 1164421 1094824 735722 1448405 1033431 741225 1309929 879257 1023511 867290 1552383 Serinyl-Hydroxyproline 10781858 16037000 10577685 12665527 24559226 20947084 17039268 16389441 15671027 11660946 20881148 15975213 12814942 18489330 12083420 16674445 12767492 18379298 gamma-L-Glutamyl-L-cysteine 13568349 62309724 45119156 41752972 98281960 94111088 67454400 54598624 60379464 41224548 62689584 55372132 62144264 95222208 56260896 81551688 67966488 95946560 Threoninyl-Aspartate 16883192 21677490 16480327 21876332 34602904 31451794 25299442 22089810 24479146 13029471 23412130 26144142 18302236 26401486 21225510 23573840 17115460 27679050 N2-Acetyl-L-aminoadipyl-delta-phosphate 112402 242171 141186 147385 319544 307575 451945 513698 508496 270540 441216 528139 371016 546562 511081 365832 485860 555537 N-Acetyl-D-mannosamine 1518916 1615257 1485489 1082953 1817146 1489147 1294172 1122842 1233892 748940 1127614 1178802 772561 1614077 1151454 1125442 988062 1243775 6-Acetamido-3-aminohexanoate 58692 0 0 0 0 0 0 0 0 0 0 0 62085 0 0 50666 0 0 N6-Acetyl-N6-hydroxy-L-lysine 6508668 3939092 5384245 3166928 2687014 186495 4874663 1509923 2861051 3076290 2845658 3002611 3055085 1978738 3597959 4436571 215144 3067737 N-acetyl-(L)-arginine 1162503 1853334 1135688 2345615 4599064 2816022 4562252 3415256 4056311 2672105 4742806 4088542 2998805 5717526 3948774 4352196 3535228 5496925 (3R)-hydroxy-N-acetyl-(L)-arginine 8682419 5307673 7663087 3977263 3052550 219962 5615655 1572231 4304121 3934761 3446649 3422140 4090921 2477501 4419633 4963992 310779 3059685 Gly-Arg 457674 579281 597839 380252 646511 598176 372313 521365 442559 233974 439033 475722 348211 508219 425109 363370 397438 467429 Methacholine 195782 593683 497356 361278 767811 544442 593259 534776 589598 309468 395076 545084 461769 699512 546160 538808 485507 605338 Ne,Ne dimethyllysine 1247837 1390421 923223 904265 1641508 1268102 1329840 1166146 1119622 741197 1270078 1183905 971699 1485990 1000122 1038131 932919 1224649 HEPES 440135 469061 460592 485559 603605 473589 391101 511801 404944 464698 429424 393836 444226 519674 483646 393386 452042 430465 Arg-OEt 14597013 19307028 12594311 17205168 29321996 23892694 21009112 15704808 15378622 15592316 31142542 13956993 14300672 22485100 13582581 21213222 15991781 22943284 Octylamine 816683 626526 693371 941744 765972 788875 834497 583013 689374 847305 843948 575690 691115 685617 486872 653588 728899 531503 sn-glycero-3-Phosphocholine 1066575552 1318941312 1406451200 707930944 1582629632 1439113216 1063439744 1087635328 1330169856 610104384 991476928 1330730496 836671424 1338636672 1364247680 1057182528 1016159424 1401040640 Indole 336716 469853 240897 244004 387987 304204 293293 333818 319034 220608 367514 362978 209676 406587 341464 278080 220967 380933 4-Pyridoxolactone 598191 613791 632944 564461 651958 579668 656941 594634 554684 601824 573209 625952 634536 787114 554141 591390 534360 612759 alpha-Methylstyrene 1472739 6979283 1468273 1805188 5250248 1551695 1064380 7470981 1500901 2082630 6784082 1157523 1590005 6258356 1903674 1869499 7538504 821368 Cinnamyl alcohol 533676 2471430 0 570560 2309836 0 433916 2226418 0 395577 2878864 404712 372913 2260520 520184 411531 3174340 0 L-Phenylalanine 57183832 94593416 67684816 53020676 86835120 83425472 72492952 77306536 76492472 42556664 82360320 75026856 48405688 100206752 82152360 68411368 46080216 84245144 L-Tyrosine 90400824 125322336 105040672 88343336 116029544 116793744 114636480 108109016 111595056 83109584 113548376 115321680 89612872 124455752 96974824 120172112 81258952 123388760 Uridine 224573 314947 218275 356659 394776 322797 582021 552367 251420 282441 597308 189154 172530 1042487 222621 941914 171689 269843 6-isobutyl-4-hydroxy-2-pyrone 354554 322333 285146 283578 299473 283856 326667 281467 269767 292850 255685 261696 305792 296978 293155 289990 278425 306410 Cytidine 1391723 1639267 1208713 986511 1777642 1346096 1216079 1063529 1027955 829835 1360212 1179494 835713 1472077 1064785 980333 1032781 1064913 Dihydrobiopterin 160121 374990 200348 275723 387727 242497 611587 373917 515452 346228 300135 507519 582406 521366 545799 676711 297007 555589 N-Succinyl-L-glutamate 436715 684121 505986 368571 892386 631432 839776 736996 714867 428708 668857 794195 626121 967417 653601 647512 672443 671831 Pyrimidine nucleoside 6243502 8001755 6009471 6159054 11049417 9714565 8891381 7279298 7247479 5163640 10305364 6873148 5701349 10159556 5785336 8369054 6508790 9748242 Aspartyl-L-proline 601838 1081210 836771 772992 1515283 1700534 975132 995225 1114465 797283 848979 1451732 856256 1217488 858902 958971 944766 1438561 CMP 3988065 4900943 3753727 5491675 7971316 6485276 6053754 5418263 6405193 4402684 6415649 6618267 4848344 6208359 5633230 6338766 7233206 5860402 (S,S)-Np-Histidinylalanine 171395 318198 265058 81554 244177 259359 168248 230006 186325 63191 217242 213120 71403 144952 172054 124096 192209 212688 FA (9:2) nonadienoic acid 446522 1387641 301268 400743 1995946 316422 252278 1712466 262425 429484 1653024 525978 418011 1189636 281189 497941 1814527 226621 Furfural diethyl acetal 503091 3502537 345667 426261 2804357 417832 468573 3045370 532465 462811 2890760 416428 850002 3034178 309661 483448 2974317 322235 Asparaginyl-Hydroxyproline 530464 561517 421288 494715 962542 779821 674342 671426 777720 523750 853152 750010 534257 881812 673703 727411 587327 820631 Aspartyl-Glutamine 1857164 2707835 1750184 2480246 4248427 2936227 2832335 2240581 2572178 1351324 2935051 2789487 2061197 2826110 2364354 2274460 2015329 2637925 N2-Succinyl-L-ornithine 8386114 4805811 4280353 4242221 5570430 5308366 3745934 3188614 2502228 1973335 3889879 2816865 2314518 2877106 1732890 2857074 1685984 2943556 gamma-Glutamyl-Se-methylselenocysteine 8362180 9584064 9212609 8043330 8422502 9647159 8367773 10275254 10192890 8192747 7929680 10380500 7796968 10757564 10887316 9458805 10823343 10139302 CTP 1710851 1887345 987438 1074329 2877752 1923901 2220207 1731318 1281852 1015350 2408264 1307109 1199842 1824003 940910 1615256 995020 1130419 Ala-Ala-Ala 1298246 1046278 1044571 851931 1164198 958942 681598 530722 552983 418863 637313 467854 395175 514408 382092 442364 314408 410635 N-Heptanoylglycine 475725 454259 423226 420878 495643 214751 471639 480942 414981 546327 565137 529643 428781 316114 416497 408046 602132 282461 O-Acetylcarnitine 2232626 7192388 5270461 3254578 8006909 5287038 5998139 5392041 5658428 3180621 4858831 6253511 4604531 6760594 5010386 5366289 4869023 5856674 Pantothenate 19192222 32426870 27046642 17455230 32839782 37679620 29777150 29702228 28422562 22913838 37787296 30007088 24440358 37902212 23725642 32358992 25638814 45295440 Muramic acid 9285361 9497437 7221281 9295935 12202059 8574464 12060309 8719604 9759834 5715534 9280102 9331854 7615831 10161882 8767510 9812655 7781076 7771423 Neuraminic acid 771800 829779 596500 555141 1164283 787301 788113 623727 554505 395592 696086 609938 469935 667335 525301 633313 401112 712144 Ile-Cys 229208 343991 279302 78845 255524 255955 83616 182958 161667 0 233131 138176 0 84562 70849 153292 79448 112235 N2-(D-1-Carboxyethyl)-L-lysine 165548 236718 163293 59360 211951 185444 136157 207162 205686 60931 260007 213529 63620 169774 193638 121557 262893 132426 L-N2-(2-Carboxyethyl)arginine 296519 336197 345074 71436 369894 218352 183461 340437 329994 78286 344527 308320 142353 288354 328421 213443 309781 202397 gamma-L-Glutamylputrescine 164895 163444 156515 125052 186422 176670 169000 157218 139252 113498 137152 133219 109596 152378 154732 141215 136515 155448 beta-Alanyl-L-arginine 308143 288606 273564 163039 286783 274551 199085 248643 200154 152650 209620 265228 151280 238305 174850 175026 170489 181330 Ser-Arg 444552 500757 528663 325685 557549 543150 416228 420743 452038 316210 489160 394888 254569 528474 376794 357140 473016 474929 Muscarine 68462 102961 97730 83563 72699 81198 75229 58953 84247 71315 60825 96614 130570 66697 68314 98185 89561 89420 CAPS 49329500 45318900 45638532 48318768 48343572 45351700 43412256 41653796 54768812 40740948 50274660 46784668 47232748 44730528 47844684 47085508 46048336 43671824 N6,N6,N6-Trimethyl-L-lysine 175781952 188476704 170816304 128088712 249012688 180805792 189559536 147007776 162386096 102360648 147515424 148701680 118843464 178086112 129765368 173905728 116300088 177362400 1(2H)-Isoquinolinone 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4,8-Dihydroxyquinoline 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cinnamaldehyde 415859 2097793 0 359991 1729538 406489 0 1832432 0 440443 2253636 0 488847 2031861 532084 493881 1953778 0 Tolylacetonitrile 181151 270116 191432 57658 177158 219599 150059 178537 225607 69705 187566 223182 83859 289425 201774 151306 82731 247293 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time mass KEGG ID HMDB ID Lmid InchiKEY 5-Hydroxyconiferaldehyde 5.052293057 194.0579087 C12204 IEHPLRVWOHZKCS-NSCUHMNNSA-N 5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol 4.846002833 177.0789785 HMDB40045 JOWOWIZUAITHGQ-YVMONPNESA-N Inosine 11.08742458 268.0808709 C00294 HMDB00195 UGQMRVRMYYASKQ-KQYNXXCUSA-N 3',5'-Cyclic AMP 9.692248438 329.052615 C00575 HMDB00058 IVOMOUWHDPKRLL-KQYNXXCUSA-N Xanthosine 5'-phosphate 17.99543641 364.0422492 C00655 HMDB01554 DCTLYFZHFGENCW-UUOKFMHZSA-N Adenosine 9.301673816 267.0967524 C00212 HMDB00050 OIRDTQYFTABQOQ-KQYNXXCUSA-N Guanosine 12.76581823 283.0917015 C00387 HMDB00133 NYHBQMYGNKIUIF-UUOKFMHZSA-N (1-Ribosylimidazole)-4-acetate 12.91042146 258.0853487 C05131 HMDB02331 AHPWEWASPTZMEK-PEBGCTIMSA-N dAMP 12.99000162 331.0679714 C00360 HMDB00905 KHWCHTKSEGGWEX-RRKCRQDMSA-N AMP 13.9146945 347.0628769 C00020 HMDB00045 UDMBCSSLTHHNCD-KQYNXXCUSA-N GMP 16.79643652 363.0578646 C00144 HMDB01397 RQFCJASXJCIDSX-UUOKFMHZSA-N dTMP 13.11776094 322.0565028 C00364 HMDB01227 GYOZYWVXFNDGLU-XLPZGREQSA-N Convicine 17.49491248 305.0858405 C08430 JJWYIMQKLTVAGZ-SYCVNHKBSA-N ADP 15.28347778 427.0293753 C00008 HMDB01341 XTWYTFMLZFPYCI-KQYNXXCUSA-N GDP 18.00257152 443.0243249 C00035 HMDB01201 QGWNDRXFNXRZMB-UUOKFMHZSA-N dihydrothymidine 9.204868232 244.1059628 FEYHMSUYKIMUAL-UHFFFAOYSA-N Oxypinnatanine 12.51216184 260.1008641 HMDB29403 FKPGGSOHTXQOGP-UHFFFAOYNA-N Glu-Glu 16.85830156 276.0957894 C01425 KOSRFJWDECSPRO-WDSKDSINSA-N GTP 19.47603188 522.9907698 C00044 HMDB01273 XKMLYUALXHKNFT-UUOKFMHZSA-N (1R,4S)-fenchan-2-one 4.300907754 152.1200336 LMPR0102120031 γ-Glu-Ala-Gly-CHO 9.33621739 259.116926 Gamma-Glutamylglutamine 15.33916539 275.1117801 C05283 HMDB11738 JBFYFLXEJFQWMU-WDSKDSINSA-N Glutathione 14.47154879 307.0837654 C00051 HMDB00125 RWSXRVCMGQZWBV-WDSKDSINSA-N Ala-Asp-Ser 15.87424999 291.1067047 Asp-Ser-Ser 17.13030938 307.1012035 Gonyautoxin IV 16.11098836 411.0809073 HMDB33508 CETRDCWBMBILAL-UHFFFAOYNA-N Dethiobiotin 10.28535471 214.1317699 C01909 HMDB03581 AUTOLBMXDDTRRT-UHFFFAOYSA-N L-beta-aspartyl-L-leucine 12.56802172 246.1213836 HMDB11166 IYJILWQAFPUBHP-UHFFFAOYSA-N Glu-Met 12.15754685 278.0939872 SXGAGTVDWKQYCX-BQBZGAKWSA-N Gammaglutamylornithine 16.95319039 261.1326652 HMDB02248 FCQBDQYWNGUTPD-BQBZGAKWSA-N Asp-Arg 18.26160317 289.1385833 O-Propanoylcarnitine 9.936048535 217.1314778 C03017 HMDB00824 LMFA07070005 UFAHZIUFPNSHSL-UHFFFAOYSA-N Val-Val 12.00461024 216.1472894 KRNYOVHEKOBTEF-HTQZYQBOSA-N Ile-Thr 21.29059526 232.1423185 flaviolin 15.71420559 206.0217841 C18012 RROPNRTUMVVUED-UHFFFAOYSA-N 4-Quinolinecarboxylic acid 5.030222236 173.0476933 C06414 VQMSRUREDGBWKT-UHFFFAOYSA-N L-Tryptophan 11.73531724 204.0899808 C00078 HMDB00929 QIVBCDIJIAJPQS-VIFPVBQESA-N 5-Hydroxy-L-tryptophan 10.74574253 220.0848373 C00643 HMDB00472 LDCYZAJDBXYCGN-VIFPVBQESA-N L-Formylkynurenine 12.15135067 236.0797008 C02700 HMDB01200 BYHJHXPTQMMKCA-QMMMGPOBSA-N 5-Hydroxy-N-formylkynurenine 8.471133253 252.0746385 C05648 HMDB04086 LSTOUSIIVKMJBU-QMMMGPOBSA-N Nicotinate D-ribonucleoside 13.22751673 255.0742263 C05841 HMDB06809 PUEDDPCUCPRQNY-ZYUZMQFOSA-O nicotinamide riboside 22.52851592 254.0902172 HMDB00855 JLEBZPBDRKPWTD-UHFFFAOYSA-O Nicotinamide D-ribonucleotide 15.36371668 334.0566426 C00455 HMDB00229 DAYLJWODMCOQEW-TURQNECASA-N 5'-Methylthioadenosine 7.800057959 297.0895226 C00170 HMDB01173 WUUGFSXJNOTRMR-IOSLPCCCSA-N Thienamycin 12.87662218 272.0831014 C06664 WKDDRNSBRWANNC-ATRFCDNQSA-N N-Acetyl-aspartyl-glutamate 16.72084113 304.0907019 C12270 HMDB01067 OPVPGKGADVGKTG-UHFFFAOYSA-N Hydroxyprolyl-Histidine 9.700238812 268.1172168 HMDB28865 JZJSKYCAKGGJBO-UHFFFAOYSA-N Ala-Asp-Asp 16.94924602 319.1016646 4,8-Dimethyl-1,3E,7-nonatriene 4.331139906 150.1407478 HMDB35792 LMFA11000037 LUKZREJJLWEWQM-YRNVUSSQSA-N gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide 10.9955159 306.0885451 HMDB31870 LMNDKWXDMBGGAL-GORDUTHDSA-N N-Succinyl-LL-2,6-diaminoheptanedioate 12.89996512 290.1114364 C04421 GLXUWZBUPATPBR-BQBZGAKWSA-N gamma-L-Glutamyl-L-cysteinyl-beta-alanine 11.0782536 321.0996025 C04544 HKBNQXMLSMKLJV-BQBZGAKWSA-N Leu-Pro 13.21743409 228.1472538 HMDB11175 VTJUNIYRYIAIHF-UHFFFAOYSA-N L-gamma-glutamyl-L-isoleucine 11.25812781 260.1376579 HMDB11170 SNCKGJWJABDZHI-UHFFFAOYSA-N gamma-Undecalactone 4.402825419 184.1462607 C08571 LMFA07040030 PHXATPHONSXBIL-JTQLQIEISA-N Ile-Ala-Gly 14.21423887 259.1532005 Ile-Cys-Gly 13.87484848 291.1250089 Hydroxyprolyl-Arginine 14.37634122 287.1592751 HMDB28857 AZDCVMCXGLWYHN-UHFFFAOYSA-N Glu-Arg 15.13325152 303.1540481 O-Butanoylcarnitine 8.97243939 231.1470829 C02862 HMDB02013 LMFA07070003 QWYFHHGCZUCMBN-UHFFFAOYSA-N Lys-Val 21.8038333 245.1736891 HMDB28964 YQAIUOWPSUOINN-UHFFFAOYSA-N Caproylcholine 7.919492456 201.1728881 HMDB13224 N-Acetylserotonin 5.310801049 218.1053048 C00978 HMDB01238 MVAWJSIDNICKHF-UHFFFAOYSA-N Thiamin 19.89656191 264.1045822 C00378 HMDB00235 JZRWCGZRTZMZEH-UHFFFAOYSA-N phenyl-1-thio-β-D-galactopyranoside 15.01786686 272.0716566 Thiamin monophosphate 14.36031111 344.0708047 C01081 HMDB02666 HZSAJDVWZRBGIF-UHFFFAOYSA-O (-)-Jasmonic acid 4.556485852 210.1255946 C08491 HMDB32797 LMFA02020001 ZNJFBWYDHIGLCU-HWKXXFMVSA-N N-(1-Deoxy-1-fructosyl)histidine 12.74230952 317.122411 HMDB37839 UCRYORFHYVRBIO-LWFGQFLFNA-N Slaframine 10.24151969 240.147448 C06185 UQNSGOYQGBXKSN-MCIGGMRASA-N Glu-Gly-Met 10.49324116 335.1151059 Ala-Ala-Asn-Gly 15.6992308 331.149027 Asp-Gly-Arg 17.76063484 346.1599316 Lys-Asn-Gly 14.19896667 317.1695995 2-Methylbutyroylcarnitine 8.325457563 245.1627019 HMDB00378 IHCPDBBYTYJYIL-UHFFFAOYSA-N Tributyl phosphate 4.126783352 266.1647208 C14439 STCOOQWBFONSKY-UHFFFAOYSA-N N-Caffeoylputrescine 11.86533973 250.1317732 C03002 HMDB29876 KTZNZCYTXQYEHT-GQCTYLIASA-N nva-FMDP 8.861331734 315.1430692 UIRYEXFXYYEJGD-MUNZNRDXSA-N Glu-Ala-Glu 13.27650321 347.1324532 Asp-Cys-Cys-Ser 17.10038907 426.0878687 Leu-Gly-Pro 13.79749843 285.1690476 C01833 YFBBUHJJUXXZOF-UWVGGRQHSA-N Glu-Met-Ser 13.43576835 365.1254201 Ala-Ala-Ala-Asn 14.896892 345.1646292 Ala-Asp-Arg 15.32639674 360.175596 Ile-Gly-Met 12.01637142 319.1565818 N-Undecanoylglycine 4.774793691 243.1833881 HMDB13286 Gamma-Glutamyltyrosine 13.91358967 310.1161241 HMDB11741 VVLXCWVSSLFQDS-QWRGUYRKSA-N N6-(1,2-Dicarboxyethyl)-AMP 18.26696826 463.0741834 C03794 HMDB00536 OFBHPPMPBOJXRT-VWJPMABRSA-N S-Adenosyl-L-homocysteine 13.69357552 384.1215029 C00021 HMDB00939 ZJUKTBDSGOFHSH-WFMPWKQPSA-N Glu-Asp-Pro 13.94967545 359.1330548 Valclavam 8.311891271 329.1588189 C06668 YCGXMNQNHBKSKZ-YNWZBRBLSA-N Glu-Asp-Val 12.36454041 361.1484606 Ala-Cys-Cys-Pro 15.98577537 392.1194016 FA (14:2) tetradecadienal 4.298549415 208.182685 LMFA06000082 NGKCMQUFXPQZQW-AVQMFFATSA-N 2-(Arabinosylamino)-3-(glucosylamino)propanenitrile 14.03557541 379.1593703 HMDB39505 BTGYSUHNSKOEKC-UHFFFAOYNA-N N-Acetyllactosamine 13.89624217 383.1430522 C00611 HMDB01542 KFEUJDWYNGMDBV-LODBTCKLSA-N CMP-N-trimethyl-2-aminoethylphosphonate 14.52096979 472.112076 C05674 HMDB60072 RNUGPSIGKYHQNQ-OJAKKHQRSA-O CDP-choline 15.47555629 488.1072392 C00307 HMDB01413 RZZPDXZPRHQOCG-OJAKKHQRSA-N Ala-Leu-Gly-Ser 14.77636108 346.1849103 Ala-Thr-Thr-Ala 15.77867698 362.1800736 Ile-Ala-Val 11.05272696 301.2004481 Ile-Arg-Gly 21.92495233 344.2176872 [FA amino(14:0)] 2-amino-tetradecanoic acid 4.369489136 243.2197288 LMFA01100007 BVXKPGXJOLWHFI-UHFFFAOYSA-N Caffeic acid 4-O-glucuronide 15.86311738 356.0748272 HMDB41707 LTGOIJNQWZWJRF-FXDKUDMZNA-N S-Adenosyl-L-methionine 16.35644212 398.1371979 C00019 HMDB01185 MEFKEPWMEQBLKI-AIRLBKTGSA-N Glu-Glu-Glu 18.05468285 405.138223 Pro-Gly-Pro-Ser 9.523151555 356.169829 Glu-Gln-Pro 10.72514358 372.1644488 Ala-Glu-Glu-Gly 16.41215321 404.1543032 Glu-Asp-Ile 11.58477701 375.1641544 Ala-Ala-Asn-Gln 13.82521275 402.1860606 Ala-Asp-Gly-Arg 15.95323171 417.1973615 Ala-Leu-Ala-Ser 13.99182071 360.200605 Ala-Leu-Ser-Ser 14.98276435 376.1954187 Ala-Lys-Asn-Gly 13.70301116 388.2070632 Asn-Lys-Gly-Ser 14.7389056 404.2019519 3,3',4',5,7-Pentahydroxy-8-methoxyflavone 14.61932853 332.0534707 C04527 LMPK12113234 ZASFHSAGASJGRN-UHFFFAOYSA-N 2-Ethylhexyl phthalate 4.195223236 278.1517521 C03343 HMDB13248 DJDSLBVSSOQSLW-UHFFFAOYSA-N Caryoptosidic acid 22.44564842 392.1321305 HMDB34249 WAXHVHOTAZULHY-UHFFFAOYNA-N GDP-mannose 18.20872212 605.0770732 C00096 HMDB01163 MVMSCBBUIHUTGJ-GDJBGNAASA-N TMTT 4.287759942 218.2033682 LMFA11000335 CWLVBFJCJXHUCF-RNPYNJAESA-N Bis-gamma-glutamylcystine 17.81219037 498.1091401 C03646 GOZJYXJJQVGDOJ-XKNYDFJKSA-N Ala-Thr-Asp-Pro 11.1629239 402.1749868 Ala-Leu-Gly-Pro 13.35172468 356.2059136 (Ac)2-L-Lys-D-Ala-D-Ala 14.38736504 372.2008004 C03326 VIHGYLJIMMKSBR-BREBYQMCSA-N alcaligin 5.685810896 404.1908748 Glu-Arg-Pro 14.36942851 400.2073132 Ala-Ala-Gln-Gln 14.18059043 416.2018657 Ala-Thr-Asn-Gln 9.341302028 432.1960857 Ala-Ala-Asp-Arg 15.42052385 431.212994 Lys-Val-Pro 14.05829521 342.2263433 Ala-Leu-Val-Gly 12.17395315 358.2214988 Ala-Lys-Ala-Asn 12.74177546 402.2228498 Ile-Val-Val 15.56718246 329.2314793 Undecanoylcholine 7.824651021 271.2511029 HMDB13322 Hexadeceylamin 7.872821947 241.2768389 Intstd Intstd FJLUATLTXUNBOT-UHFFFAOYSA-N Hexadecasphinganine 7.827953181 273.2666909 C13915 LMSP01040001 ZKLREJQHRKUJHD-JKSUJKDBSA-N Riboflavin 8.83577278 376.1381954 C00255 HMDB00244 AUNGANRZJHBGPY-SCRDCRAPSA-N FMN 11.66444504 456.1043245 C00061 HMDB01520 FVTCRASFADXXNN-SCRDCRAPSA-N Isopentenyladenine-9-N-glucoside 10.49691756 363.1904282 HMDB12240 MIBAUVZDWWWONW-HFVZKWEFSA-N Arg-Thr-Asp-Ser 17.45819818 477.218442 Ile-Lys-Pro 21.03158734 356.2423103 Ala-Lys-Ala-Gln 11.79225561 416.2384636 Cavinine 15.57135315 347.1367831 C08524 GKZWOVRDMISXTE-VGYNPPCGSA-N 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 15.74330177 398.1216958 HMDB29190 RALBOGKBFZBDKY-UHFFFAOYSA-N Ala-Met-Val-Pro 11.38893239 416.2096427 Glu-Met-Met-Cys 14.27898811 512.1423212 Ala-Leu-Asn-Gln 12.10591591 444.2332341 Ala-Lys-Asn-Gln 13.66594259 459.2442785 Glucosylgalactosylhydroxylysine 21.7406746 486.2061882 HMDB00585 UTIRJVJBKWSIOX-SRMFCGEKSA-N Octadecanamide 7.957377239 283.2875857 C13846 HMDB34146 LMFA08010003 LYRFLYHAGKPMFH-UHFFFAOYSA-N [SP] Sphing-4-enine 7.856081814 299.2824407 C00319 HMDB00252 LMSP01010001 WWUZIQQURGPMPG-KRWOKUGFSA-N Sphinganine 7.816680932 301.2980538 C00836 HMDB00269 LMSP01020001 OTKJDMGTUTTYMP-ZWKOTPCHSA-N Tris(butoxyethyl)phosphate 4.100707576 398.2431757 C14446 WTLBZVNBAKMVDP-UHFFFAOYSA-N 7,8-benzoflavone 5.489244456 272.0837504 VFMMPHCGEFXGIP-UHFFFAOYSA-N Phenolsulfonphthalein 5.231999334 354.0563551 C12600 BELBBZDIHDAJOR-UHFFFAOYSA-N Folate 16.76204538 441.1397473 C00504 HMDB00121 OVBPIULPVIDEAO-LBPRGKRZSA-N Met-Phe-Val 12.62987501 395.188169 Asp-Lys-Asp-Pro 11.82259933 473.2125178 Asn-Met-Gln-Pro 9.318053957 488.2056355 [FA oxo(19:0)] 10-oxo-nonadecanoic acid 5.083372189 312.2661909 LMFA01060128 PEBIXVCZWGYSTN-UHFFFAOYSA-N MG(0:0/16:0/0:0) 4.281136661 330.2770477 HMDB11533 LMGL01010025 BBNYCLAREVXOSG-UHFFFAOYSA-N 1-O-Hexadecyl-sn-glycerol 4.286183312 316.2976273 C13859 OOWQBDFWEXAXPB-UHFFFAOYSA-N Glycyrrhizaflavonol A 13.38104524 370.1057801 HMDB35527 UFWHTSBKDGUFOX-UHFFFAOYNA-N deacetylcolchicine 15.18153517 357.1570427 C16712 HFPMXDMZJUJZBX-AWEZNQCLSA-N Glu-Glu-Glu-Glu 19.34972205 534.1808498 Glu-Thr-Pro-His 14.91133253 482.2125056 Arg-Phe-Cys-Gly 10.97250553 481.2114789 Glutathione disulfide 17.47884909 612.1520009 C00127 HMDB03337 YPZRWBKMTBYPTK-BJDJZHNGSA-N 3Z,6Z-Eicosadiene 4.28379442 278.2973698 LMFA11000128 HRODFGUFDBTUDP-DPTWWRMPSA-N 2,3-Epoxymenaquinone 9.339995413 324.1720007 HMDB60359 ZEACJJRPAPKYKW-NTCAYCPXNA-N NAD+ 14.29489833 663.1091827 C00003 HMDB00902 BAWFJGJZGIEFAR-NNYOXOHSSA-O NADP+ 16.83612685 743.0761054 C00006 HMDB00217 XJLXINKUBYWONI-NNYOXOHSSA-O NADPH 17.13797607 745.0912949 C00005 HMDB00221 ACFIXJIJDZMPPO-NNYOXOHSSA-N Isolinderanolide 3.786396814 336.2664745 HMDB38105 HFEZVKMFKXUREP-ZPHPHTNENA-N Asp-Leu-Lys-Pro 12.56390546 471.269245 FA oxo(21:0) 4.124437239 340.297615 LMFA01060135 RNIWLIHFOSDVEB-UHFFFAOYSA-N LysoPE(P-16:0) 7.73067253 437.2903775 HMDB11152 LMGP02070001 QYTPGOPLNFESQC-NUTQULCTSA-N [FA (20:5)] N-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-ethanolamine 3.905978575 345.266647 HMDB13649 LMFA08040008 OVKKNJPJQKTXIT-JLNKQSITSA-N Asp-Leu-Asp-Tyr 12.83530947 524.2120198 Asp-Lys-Asp-Tyr 10.97231666 539.2230346 Noladin Ether 3.651586514 364.297889 HMDB13657 LMGL01010029 CUJUUWXZAQHCNC-DOFZRALJSA-N LysoPE(18:0) 7.737122175 481.316397 HMDB11129 KIHAGWUUUHJRMS-JOCHJYFZSA-N Ala-Cys-Tyr-Tyr 10.38984525 518.1837526 Tyr-Glu-Glu-Glu 16.15817934 568.2015584 Persicachrome 3.645892055 384.2667566 HMDB36425 MLVPRCYREVPVES-KWTPPHGWNA-N FAD 11.55435873 785.1579269 C00016 HMDB01248 VWWQXMAJTJZDQX-UYBVJOGSSA-N [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene 3.859588476 368.34433 LMST03020618 FXKMDILIEQILCA-VDVRBEGSSA-N Pentacosanoylglycine 4.059716678 439.4023383 HMDB13297 (24R,24'R)-Fucosterol epoxide 3.985552149 428.3654023 C03910 LMST01040151 XUBCLKHKJZCPFZ-UMKPQZCOSA-N Urea-1-carboxylate 27.89295451 104.0222387 C01010 AVWRKZWQTYIKIY-UHFFFAOYSA-N Phosphonoacetaldehyde 15.11442537 123.9923354 C03167 YEMKIGUKNDOZEG-UHFFFAOYSA-N Acetyl phosphate 16.32926665 139.9874655 C00227 HMDB01494 LIPOUNRJVLNBCD-UHFFFAOYSA-N Hypotaurine 15.09485081 109.0197578 C00519 HMDB00965 VVIUBCNYACGLLV-UHFFFAOYSA-N Ethanolamine phosphate 16.06685636 141.0191451 C00346 HMDB00224 SUHOOTKUPISOBE-UHFFFAOYSA-N N-(2-hydroxytridecanoyl)-phytosphingosine 3.931562672 529.4707708 YELIPOKKMDESCH-UHFFFAOYSA-N N-(2-hydroxypentadecanoyl)-phytosphingosine 3.954294199 557.5018366 GBZONYOEPVAVLC-UHFFFAOYSA-N [SP hydroxy(16:0)] N-(hexadecanoyl)-4S-hydroxysphinganine 3.97822802 555.523455 HMDB10697 LMSP02030001 IVBULNXGVIHEKN-AUOMWKRBSA-N EPC(d34:1) 7.753551774 660.5206964 LMSP03020005 Montecristin 3.877259524 574.4954806 HMDB29795 ULFROYYCMRNCTL-ACNZRUBCNA-N Cohibin C 3.896750786 576.5107774 HMDB35397 HVFRQLAWDLEDRL-FLFQWRMENA-N PC(29:1) 4.787819006 689.4990725 LMGP01011365 JCQKWZLUNDUZDT-WMHOIYFHSA-N PE(32:0) 4.058973028 691.5155342 SM(d32:1) 7.746746051 674.5363489 LMSP03010035 RPTUKVYGSPDHGQ-PSALXKTOSA-N PC(30:1) 4.200503177 703.5152451 PE(33:0) 4.911418249 705.5310686 HMDB08988 LMGP02010238 CBJZKZNOFISZSC-PSXMRANNSA-N 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 3.888723779 602.5262085 LMGL02070004 QCHBHNNYXGOTCL-GXJVVETESA-N PE(P-34:1) 5.302752419 701.5368356 C00350 HMDB08951 LAFTYABRLNPQHQ-NHGOJEJISA-N SM(d34:1) 7.750592089 702.5677564 LMSP03010042 OQCPQFVKIYWGRP-GWQJGLRPSA-N Phosphoenolpyruvate 17.57378569 167.9824287 C00074 HMDB00263 DTBNBXWJWCWCIK-UHFFFAOYSA-N N-Formiminoglycine 12.40395676 102.0429282 C02718 LLKCTZRWBHOKFF-UHFFFAOYSA-N Guanidinoacetate 15.87993891 117.0538745 C00581 HMDB00128 BPMFZUMJYQTVII-UHFFFAOYSA-N L-Alanine 14.87567838 89.04768813 C00041 HMDB00161 QNAYBMKLOCPYGJ-REOHCLBHSA-N L-Serine 15.87772368 105.0426264 C00065 HMDB00187 MTCFGRXMJLQNBG-REOHCLBHSA-N 2-(Methylthio)ethanesulfonate 8.82028329 155.9911898 C03920 FGMRHOCVEPGURB-UHFFFAOYSA-N PE(35:2) 4.605473836 729.5296545 HMDB09285 LMGP02010403 OKBBWKDDDDZSJQ-XGKJNDTMSA-N PS(34:0) 3.694026196 763.5349342 HMDB12376 WZFUPCSEUKNOBF-AARKOHAPSA-N PC(32:1) 4.847166661 731.5464417 C00157 HMDB07872 LMGP01010490 GMJKBBMXRYZKEP-WYRBGLKBSA-N PE(36:3) 4.449505615 741.5296225 HMDB08967 FRZXKSQGAKPAPK-XKDWLADFSA-N PE(36:2) 4.763920431 743.5450618 C00350 HMDB09026 LMGP02010034 VHHMKXOBDPAFKC-HWQBUQMOSA-N PC(34:4) 4.118963466 753.5302375 HMDB07883 SRQSAJRUMDQMMS-NLDJLLEISA-N PC(34:3) 4.125041296 755.5461962 HMDB07974 CNNSEHUKQJCGTE-UPPWDXJYSA-N PC(34:2) 4.132713582 757.5625694 HMDB07973 JLPULHDHAOZNQI-ZTIMHPMXSA-N PS(36:0) 3.667796047 791.5669103 HMDB12378 TZCPCKNHXULUIY-RGULYWFUSA-N PE(37:1) 5.995703093 759.5788049 LMGP02010552 FJJABKKCKHMFRD-QCFYSATCSA-N PE(38:2) 4.146761128 771.577142 HMDB09000 WYDGEVICLIVPEG-JMMITYAOSA-N PS(38:6) 3.80627917 807.5053639 HMDB12362 PWBBJQOVCTWPIM-FAYDGCQZSA-N PA(41:5) 3.687004768 764.5353455 LMGP10010804 KGNLLMZIPIQVPO-OXUIEVQWSA-N PS(38:4) 3.769015878 811.5363497 HMDB10165 IULWELDCBXQXED-DWOSIAKHSA-N PS(38:3) 3.754903145 813.5517859 HMDB12422 HSHHRUKTYXRZMP-FXYHNKMMSA-N PC(36:4) 4.074510504 781.5621748 HMDB08106 KATPUHPZOZWFBR-ZBFGQIGBSA-N PC(36:2) 4.151553763 785.5936561 HMDB08070 XUCDYRWWRZBNCQ-BHOZFUPKSA-N PE(40:3) 4.172172994 797.5945549 HMDB09074 JCOVYOJDJNKLNY-NSEUMGHWSA-N SM(d40:1) 7.693251595 786.6628472 C00550 HMDB12103 LMSP03010006 FJJANLYCZUNFSE-TWKUQIQBSA-O PA(43:6) 3.675994461 790.5510064 LMGP10010840 HIFCMSUSRKERGZ-QPDRNLTCSA-N PS(40:5) 3.736246854 837.5509908 PC(38:4) 4.465710328 809.5948661 PS(41:6) 3.766082521 849.5527875 LMGP03010479 KQUCBTRVYDUHMT-RKFXOYQJSA-N SM(d42:2) 7.604086497 812.6777881 C00550 HMDB12107 LMSP03010007 WKZHECFHXLTOLJ-QYKFWSDSSA-O SM(d42:1) 7.621743011 814.6924995 C00550 HMDB12095 XZBDYCJQWJNNJB-CFLZVKAOSA-O PS(42:5) 3.741703978 865.5843458 BKFFHGYRTQRAOC-UWVSRHAVSA-N PS(42:4) 3.741512698 867.5985161 PHBYEBHZTMLLLN-BYSCPRHXSA-N PC(40:5) 4.029251343 835.608129 LMGP01010815 GLPAGCOJQYNMCC-YJGWALHQSA-N PC(40:4) 4.045746855 837.6243413 γ-aminobutyramide 28.03242921 102.0793057 O-Phospho-L-homoserine 15.79713653 199.0247298 C01102 HMDB03484 FXDNYOANAXWZHG-VKHMYHEASA-N 3-Butynoate 8.475461098 84.02112435 C06144 KKAHGSQLSTUDAV-UHFFFAOYSA-N 3-Cyano-L-alanine 28.08184851 114.0429053 C02512 HMDB60245 BXRLWGXPSRYJDZ-VKHMYHEASA-N ZAPA 13.73058548 146.0149686 C13695 QEYNZJBVNYDZKZ-UPHRSURJSA-N 2-Butenoate 15.58354246 86.03680655 C01771 HMDB10720 LMFA01030194 LDHQCZJRKDOVOX-NSCUHMNNSA-N Creatinine 9.93103237 113.0589321 C00791 HMDB00562 DDRJAANPRJIHGJ-UHFFFAOYSA-N 2-Aminobutan-4-olide 8.872240425 101.0476596 C02926 HMDB29387 QJPWUUJVYOJNMH-UHFFFAOYSA-N formiminoalanine 27.98661616 116.0585242 PYVSCWXYQWXOMA-UHFFFAOYSA-N L-Asparagine 15.34094603 132.0534721 C00152 HMDB00168 DCXYFEDJOCDNAF-REOHCLBHSA-N 2S-hydroxy-butanoic acid 5.004683346 104.0473218 LMFA01050342 Creatine 14.77222984 131.0694432 C00300 HMDB00064 CVSVTCORWBXHQV-UHFFFAOYSA-N 4-Aminobutanoate 15.47207534 103.0633266 C00334 HMDB00112 LMFA01100039 BTCSSZJGUNDROE-UHFFFAOYSA-N L-Threonine 14.56049943 119.0582273 C00188 HMDB00167 AYFVYJQAPQTCCC-GBXIJSLDSA-N (S)C(S)S-S-Methylcysteine sulfoxide 9.552025859 151.0302713 HMDB29432 ZZLHPCSGGOGHFW-UHFFFAOYNA-N (±)-2-Methylthiazolidine 10.7723674 103.0457223 HMDB31682 DQMLFUMEBNHPPB-UHFFFAOYNA-N L-Glutamine 15.16381956 146.0690972 C00064 HMDB00641 ZDXPYRJPNDTMRX-VKHMYHEASA-N Piperidine 14.6019944 85.08931574 C01746 HMDB34301 NQRYJNQNLNOLGT-UHFFFAOYSA-N Betaine aldehyde 28.27145953 101.0840339 C00576 HMDB01252 SXKNCCSPZDCRFD-UHFFFAOYSA-N L-Valine 12.50538438 117.0789896 C00183 HMDB00883 KZSNJWFQEVHDMF-BYPYZUCNSA-N L-Methionine 11.67046116 149.0510923 C00073 HMDB00696 FFEARJCKVFRZRR-BYPYZUCNSA-N DL-β-hydroxynorvaline 16.3315016 133.0738822 L-Methionine S-oxide 13.46260071 165.0461932 C02989 HMDB02005 QEFRNWWLZKMPFJ-YGVKFDHGSA-N N,N-dihydroxyvaline 11.24494135 149.0687987 VWRMUTKBDQWLAX-BYPYZUCNSA-M DL-Methionine sulfone 11.91821662 181.0410266 UCUNFLYVYCGDHP-UHFFFAOYSA-N L-Ornithine 21.80761632 132.0898032 C00077 HMDB00214 AHLPHDHHMVZTML-BYPYZUCNSA-N N-Lactoyl ethanolamine phosphate 15.21733248 213.040036 HMDB32357 CKXSSEHWXMVQRZ-UHFFFAOYSA-N Ribitol 13.09251777 152.0685483 C00474 HMDB00508 HEBKCHPVOIAQTA-UHFFFAOYSA-N Choline 19.59035349 103.0997206 C00114 HMDB00097 OEYIOHPDSNJKLS-UHFFFAOYSA-N Choline phosphate 15.02221816 183.0660519 C00588 HMDB01565 YHHSONZFOIEMCP-UHFFFAOYSA-O sn-glycero-3-Phosphoethanolamine 15.75315561 215.055946 C01233 HMDB00114 JZNWSCPGTDBMEW-RXMQYKEDSA-N Hypoxanthine 10.36909292 136.0385037 C00262 HMDB00157 FDGQSTZJBFJUBT-UHFFFAOYSA-N Furfural 14.93411108 96.02116326 C14279 HMDB32914 HYBBIBNJHNGZAN-UHFFFAOYSA-N Adenine 9.743547567 135.0544391 C00147 HMDB00034 GFFGJBXGBJISGV-UHFFFAOYSA-N Guanine 12.47706669 151.0494332 C00242 HMDB00132 UYTPUPDQBNUYGX-UHFFFAOYSA-N Pyrrole-2-carboxylate 10.91767948 111.0319935 C05942 HMDB04230 WRHZVMBBRYBTKZ-UHFFFAOYSA-N Imidazole-4-acetaldehyde 7.727199994 110.0479556 C05130 HMDB03905 MQSRGWNVEZRLDK-UHFFFAOYSA-N 5-methyl-barbiturate 12.79405427 142.0378682 C05281 GOMAEJQBTWAPAN-UHFFFAOYSA-N [FA (5:2)] 2,4-pentadienoic acid 13.99891669 98.03673205 LMFA01030099 SDVVLIIVFBKBMG-ONEGZZNKSA-N (S)-1-Pyrroline-5-carboxylate 13.24390209 113.0476177 C03912 HMDB01301 DWAKNKKXGALPNW-BYPYZUCNSA-N 3,4-Dehydrothiomorpholine-3-carboxylate 7.928992957 145.01971 C04445 HRXJCQXGAHSUJC-UHFFFAOYSA-N 5-Oxoproline 14.99386455 129.0426078 C01879 HMDB00267 ODHCTXKNWHHXJC-VKHMYHEASA-N 2-Oxoglutaramate 8.742396884 145.0374811 C00940 HMDB01552 COJBGNAUUSNXHX-UHFFFAOYSA-N 5,6-Dihydrothymine 14.89193784 128.0585469 C00906 HMDB00079 NBAKTGXDIBVZOO-UHFFFAOYSA-N L-Proline 12.93837878 115.0633452 C00148 HMDB00162 ONIBWKKTOPOVIA-BYPYZUCNSA-N L-Glutamate 5-semialdehyde 9.011207627 131.0581995 C01165 HMDB02104 KABXUUFDPUOJMW-BYPYZUCNSA-N L-Glutamate 14.84051409 147.0530868 C00025 HMDB00148 WHUUTDBJXJRKMK-VKHMYHEASA-N 4-Methylene-L-glutamine 9.182177979 158.0689484 C01109 CEVQXWMPODOBRM-BYPYZUCNSA-N N-Formimino-L-glutamate 12.25049061 174.0640518 C00439 HMDB00854 NRXIKWMTVXPVEF-BYPYZUCNSA-N N-Carbamyl-L-glutamate 16.64296667 190.0590157 C05829 HMDB15673 LCQLHJZYVOQKHU-VKHMYHEASA-N Glycyl-Asparagine 10.41491974 189.0750627 HMDB28836 FUESBOMYALLFNI-UHFFFAOYSA-N L-Pipecolate 21.33151011 129.0790111 C00408 HMDB00716 HXEACLLIILLPRG-YFKPBYRVSA-N [FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid 9.38631712 145.0738263 C03656 HMDB12131 LMFA01060173 FAASBXNEOGMQHS-BYPYZUCNSA-N L-2-Aminoadipate 11.17559247 161.0688529 C00956 HMDB00510 LMFA01170098 OYIFNHCXNCRBQI-BYPYZUCNSA-N γ-thiomethyl glutamate 10.81143334 193.0409617 4-Hydroxy-4-methylglutamate 13.19698842 177.0635903 C06034 ONTAOGAXMOTXQW-DZSWIPIPSA-N 5-methylthiopentanonitrile oxide 11.00177544 145.0560103 D-myo-Inositol 1,2-cyclic phosphate 16.86872472 242.0192788 C04299 HMDB01125 SXHMVNXROAUURW-FTYOSCRSSA-N D-Glucono-1,5-lactone 6-phosphate 17.78015892 258.0141489 C01236 HMDB01127 IJOJIVNDFQSGAB-SQOUGZDYSA-N L-Lysine 1,6-lactam 12.73377877 128.0949505 C02837 BOWUOGIPSRVRSJ-YFKPBYRVSA-N L-Cystine 16.35067406 240.0238931 C00491 HMDB00192 LEVWYRKDKASIDU-UHFFFAOYSA-N Metenamine 8.554457632 140.106188 HMDB29598 VKYKSIONXSXAKP-UHFFFAOYSA-N N-acetyl-demethylphophinothricin 10.38098832 208.0614937 L-Citrulline 16.0041495 175.095708 C00327 HMDB00904 RHGKLRLOHDJJDR-BYPYZUCNSA-N L-Leucine 11.37332566 131.0946249 C00123 HMDB00687 ROHFNLRQFUQHCH-YFKPBYRVSA-N N-hydroxyisoleucine 8.566061232 147.0895111 YEGAKLYOVHUQIJ-UHFFFAOYSA-M D-Glucosamine 14.66215558 179.079426 C00329 HMDB01514 MSWZFWKMSRAUBD-IVMDWMLBSA-N 2-Amino-2-deoxy-D-gluconate 17.12609985 195.0743289 C03752 UFYKDFXCZBTLOO-UHFFFAOYSA-N L-Lysine 22.48779297 146.1054896 C00047 HMDB00182 KDXKERNSBIXSRK-YFKPBYRVSA-N L-Arginine 23.34054048 174.1117052 C00062 HMDB00517 ODKSFYDXXFIFQN-BYPYZUCNSA-N Mannitol 13.949898 182.0790488 C00392 HMDB00765 FBPFZTCFMRRESA-UHFFFAOYSA-N Triethanolamine 9.651402976 149.1051555 C06771 HMDB32538 GSEJCLTVZPLZKY-UHFFFAOYSA-N Glycerophosphoglycerol 12.78105551 246.0505742 C03274 LLCSXHMJULHSJN-UHFFFAOYSA-N D-Mannitol 1-phosphate 16.08804917 262.0455658 C00644 HMDB01530 Nicotinate 8.01049792 123.0320503 C00253 HMDB01488 PVNIIMVLHYAWGP-UHFFFAOYSA-N Nicotinamide 7.858878766 122.0479728 C00153 HMDB01406 DFPAKSUCGFBDDF-UHFFFAOYSA-N Urocanate 10.97679046 138.0429359 C00785 HMDB00301 LOIYMIARKYCTBW-OWOJBTEDSA-N p-Benzenediol 14.03220156 110.0366927 C00530 HMDB02434 QIGBRXMKCJKVMJ-UHFFFAOYSA-N 3-Methylguanine 12.82301309 165.0650715 C02230 HMDB01566 XHBSBNYEHDQRCP-UHFFFAOYSA-N 1-Methyl-2-pyrrolecarboxaldehyde 5.142409643 109.0527596 HMDB40582 OUKQTRFCDKSEPL-UHFFFAOYSA-N 4-Imidazolone-5-propanoate 11.33768325 156.0534986 C03680 HMDB01014 HEXMLHKQVUFYME-UHFFFAOYSA-N 2,3-Dimethylmaleate 14.61372211 144.0422327 C00922 HMDB36232 CGBYBGVMDAPUIH-ARJAWSKDSA-N N3-hydroxyethylcytosine 18.12426782 155.0695121 5-ethyl-5-methyl-2,4-oxazolidinedione 11.92536014 143.0582527 HMDB61082 MGHNWMRNFGYJKE-UHFFFAOYNA-N 4-Methylene-L-glutamate 13.07817978 159.0531566 C00651 HMDB29433 RCCMXKJGURLWPB-BYPYZUCNSA-N a Cysteine adduct 15.24664064 191.025145 O-Oxalylhomoserine 17.8537618 191.0430652 C08294 VKKDEHWBBKSWQQ-VKHMYHEASA-N methanofuran biosynththesis intermediate MF3 15.76480289 240.0035112 BMSSTXPSRCSJBF-DAFODLJHSA-K [FA (7:2)] 2,4-heptadienal 4.494632305 110.0730865 LMFA06000024 SATICYYAWWYRAM-VNKDHWASSA-N 3-acetyl-3-methyldihydrofuran-2(3H)-one 5.163375238 142.062941 LMFA07040006 VKDGCPFTXXDWQJ-UHFFFAOYSA-N N-Acetyl-L-glutamate 14.15315149 189.0637666 C00624 HMDB01138 RFMMMVDNIPUKGG-YFKPBYRVSA-N Glycylproline 12.85020291 172.0848019 HMDB00721 KZNQNBZMBZJQJO-UHFFFAOYSA-N Alanyl-Aspartate 10.91979703 204.0746919 HMDB28683 XAEWTDMGFGHWFK-UHFFFAOYSA-N L-beta-aspartyl-L-serine 15.94987531 220.0695265 HMDB11168 NXUUVXVCYTVIQQ-UHFFFAOYSA-N Quinate 13.39915239 192.0635184 C00296 HMDB03072 AAWZDTNXLSGCEK-WYWMIBKRSA-N 5-Acetamidopentanoate 13.05740606 159.0895793 C03087 HMDB12175 TZZSWAXSIGWXOS-UHFFFAOYSA-N N-Acetylmethionine 11.9083539 191.0616663 C02712 HMDB11745 XUYPXLNMDZIRQH-UHFFFAOYSA-N Calystegin B2 12.86685708 175.0846051 C10851 HMDB38594 FXFBVZOJVHCEDO-NMACYSKISA-N α-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 16.33742065 272.0297385 LL-2,6-Diaminoheptanedioate 14.25910065 190.0953267 C00666 HMDB01370 LMFA01170102 GMKMEZVLHJARHF-WHFBIAKZSA-N L-Cystathionine 17.15618238 222.0674085 C02291 HMDB00099 ILRYLPWNYFXEMH-WHFBIAKZSA-N N-hydroxy DAP 12.3130857 206.0904179 YCDSWADGJKMVHC-UHFFFAOYSA-M Acetylcholine 13.48208468 145.1102753 C01996 HMDB00895 OIPILFWXSMYKGL-UHFFFAOYSA-N L-Carnitine 13.43166833 161.105212 C00487 HMDB00062 PHIQHXFUZVPYII-UHFFFAOYSA-O Homoarginine 22.06863208 188.1274677 C01924 HMDB00670 QUOGESRFPZDMMT-YFKPBYRVSA-N 2-chloro-3-methyl-maleylacetate 16.93638892 205.9981332 1-Methylnicotinamide 22.64907139 136.0637159 C02918 HMDB00699 LDHMAVIPBRSVRG-UHFFFAOYSA-O 2-(Acetamidomethylene)succinate 12.99585871 187.048179 C01215 CPBSBMPDIRRVGP-HYXAFXHYSA-N Phenylethyl alcohol 4.824064128 122.073092 C05853 HMDB33944 WRMNZCZEMHIOCP-UHFFFAOYSA-N Pyridoxine 8.337857056 169.0739132 C00314 HMDB00239 LXNHXLLTXMVWPM-UHFFFAOYSA-N Norepinephrinesulfate 18.90524976 249.0310266 HMDB02062 CVJMZWLHUCMEKO-ZETCQYMHSA-N L-beta-aspartyl-L-asparticacid 17.47736497 248.0641898 HMDB11163 KXAWLANLJYMEGB-UHFFFAOYSA-N Glycyl-Histidine 9.758787891 212.0913432 HMDB28843 YIWFXZNIBQBFHR-UHFFFAOYSA-N Asn-Asp 15.90911734 247.0804047 N2-Acetyl-L-aminoadipate 11.98816664 203.0794678 C12986 FTTGAAZKBNZDCZ-LURJTMIESA-N O-Succinyl-L-homoserine 13.9382805 219.0742659 C01118 GNISQJGXJIDKDJ-YFKPBYRVSA-N Ala-Pro 11.50323382 186.1005117 WPWUFUBLGADILS-WDSKDSINSA-N Alanyl-Hydroxyproline 8.598810323 202.0952491 HMDB28688 KYHSUPXEBSYFGK-UHFFFAOYSA-N Serinyl-Hydroxyproline 9.908429294 218.0902754 HMDB29040 IISAHBYOIFITKV-UHFFFAOYSA-N gamma-L-Glutamyl-L-cysteine 14.26471432 250.0622646 C00669 HMDB01049 RITKHVBHSGLULN-WHFBIAKZSA-N Threoninyl-Aspartate 11.34201006 234.0850141 HMDB29057 IOWJRKAVLALBQB-UHFFFAOYSA-N N2-Acetyl-L-aminoadipyl-delta-phosphate 17.06167477 283.0455882 C12987 ZSQUJRWIOUMROC-LURJTMIESA-N N-Acetyl-D-mannosamine 11.95702374 221.0900208 C00645 HMDB11744 OVRNDRQMDRJTHS-ZTVVOAFPSA-N 6-Acetamido-3-aminohexanoate 10.70346406 188.1157701 C03846 MBZWIPOSTWTKSV-UHFFFAOYSA-N N6-Acetyl-N6-hydroxy-L-lysine 11.05133882 204.1110356 C03955 YXKGOSZASIKYPU-ZETCQYMHSA-N N-acetyl-(L)-arginine 14.91304385 216.1220163 HMDB04620 SNEIUMQYRCDYCH-LURJTMIESA-N (3R)-hydroxy-N-acetyl-(L)-arginine 13.31052223 232.1171908 YBWBVAVHEWQYMK-GDVGLLTNSA-N Gly-Arg 16.95500747 231.1333371 Methacholine 13.48865003 159.1259517 C07471 HMDB15654 NZWOPGCLSHLLPA-UHFFFAOYSA-N Ne,Ne dimethyllysine 20.89784924 174.1368379 C05545 HMDB13287 HEPES 10.85862276 238.0988869 JKMHFZQWWAIEOD-UHFFFAOYSA-N Arg-OEt 20.96746917 202.1431436 C01404 AKGWUHIOEVNNPC-LURJTMIESA-N Octylamine 7.863447478 129.1517347 C01740 IOQPZZOEVPZRBK-UHFFFAOYSA-N sn-glycero-3-Phosphocholine 14.50725403 257.1025839 C00670 HMDB00086 SUHOQUVVVLNYQR-MRVPVSSYSA-O Indole 10.36151709 117.0578185 C00463 HMDB00738 SIKJAQJRHWYJAI-UHFFFAOYSA-N 4-Pyridoxolactone 10.27497768 165.0426807 C00971 HMDB03454 HHPDVQLBYQFYFA-UHFFFAOYSA-N alpha-Methylstyrene 4.298429786 118.0780954 C14395 HMDB59899 XYLMUPLGERFSHI-UHFFFAOYSA-N Cinnamyl alcohol 4.326041421 134.0731399 C02394 HMDB29697 OOCCDEMITAIZTP-DAXSKMNVSA-N L-Phenylalanine 10.38066409 165.0789989 C00079 HMDB00159 COLNVLDHVKWLRT-QMMMGPOBSA-N L-Tyrosine 13.09728637 181.0739286 C00082 HMDB00158 OUYCCCASQSFEME-QMMMGPOBSA-N Uridine 10.06077542 244.0694864 C00299 HMDB00296 DRTQHJPVMGBUCF-XVFCMESISA-N 6-isobutyl-4-hydroxy-2-pyrone 8.741536397 168.0786339 DFYHDDCNKMPXMX-UHFFFAOYSA-M Cytidine 12.06935438 243.0855619 C00475 HMDB00089 UHDGCWIWMRVCDJ-XVFCMESISA-N Dihydrobiopterin 12.74952068 239.1017591 C00268 HMDB00038 ZHQJVZLJDXWFFX-RPDRRWSUSA-N N-Succinyl-L-glutamate 17.45358712 247.0693 C05931 JCNBNOQGFSXOML-YFKPBYRVSA-N Pyrimidine nucleoside 9.126287888 214.0954232 C03169 UAGYHIZGHDGMCY-FNCVBFRFSA-N Aspartyl-L-proline 15.53031267 230.090435 HMDB02335 UKGGPJNBONZZCM-WDSKDSINSA-N CMP 15.95399441 323.0518466 C00055 HMDB00095 IERHLVCPSMICTF-XVFCMESISA-N (S,S)-Np-Histidinylalanine 12.59906829 242.1015446 HMDB40249 MYLPOAPVPIJSGR-UHFFFAOYNA-N FA (9:2) nonadienoic acid 5.098789901 154.0993276 LMFA01030447 VCXVRGHERCHZLW-DYWGDJMRSA-N Furfural diethyl acetal 4.616659608 170.0942067 C14280 SEILDMUKBMYIEZ-UHFFFAOYSA-N Asparaginyl-Hydroxyproline 10.56992144 245.10124 HMDB28732 LMVFAFXAMGAFOO-UHFFFAOYSA-N Aspartyl-Glutamine 11.84299995 261.0960478 HMDB28751 GSMPSRPMQQDRIB-UHFFFAOYSA-N N2-Succinyl-L-ornithine 14.66623424 232.1061196 C03415 HMDB01199 VWXQFHJBQHTHMK-LURJTMIESA-N gamma-Glutamyl-Se-methylselenocysteine 16.33001031 312.0221793 C05695 HMDB10716 IEFQLTYCECVOLL-UHFFFAOYSA-N CTP 18.50177002 482.9844747 C00063 HMDB00082 PCDQPRRSZKQHHS-XVFCMESISA-N Ala-Ala-Ala 16.39686439 231.1219242 N-Heptanoylglycine 5.260796441 187.1210712 HMDB13010 O-Acetylcarnitine 11.17577576 203.1158245 C02571 HMDB00201 RDHQFKQIGNGIED-MRVPVSSYSA-O Pantothenate 8.940258142 219.1106327 C00864 HMDB00210 GHOKWGTUZJEAQD-ZETCQYMHSA-N Muramic acid 15.94513327 251.1005135 C06470 HMDB03254 MSFSPUZXLOGKHJ-PGYHGBPZSA-N Neuraminic acid 16.95321423 267.095642 C06469 HMDB00830 CERZMXAJYMMUDR-QBTAGHCHSA-N Ile-Cys 12.93290443 234.1037029 JSZMKEYEVLDPDO-ACZMJKKPSA-N N2-(D-1-Carboxyethyl)-L-lysine 12.16730369 218.126796 C04020 ZZYYVZYAZCMNPG-RQJHMYQMSA-N L-N2-(2-Carboxyethyl)arginine 11.90465363 246.132953 C06655 OHWCFZJEIHZWMN-UHFFFAOYSA-N gamma-L-Glutamylputrescine 16.43143499 217.1426231 C15699 HMDB12230 WKGTVHGVLRCTCF-ZETCQYMHSA-N beta-Alanyl-L-arginine 16.38086427 245.1487594 C05340 HMDB60441 DLRGFJGVZXSSTP-LURJTMIESA-N Ser-Arg 16.66978261 261.1440578 Muscarine 27.92042927 173.1417002 C07473 UQOFGTXDASPNLL-XHNCKOQMSA-N CAPS 9.342095485 221.1085228 PJWWRFATQTVXHA-UHFFFAOYSA-N N6,N6,N6-Trimethyl-L-lysine 21.29290734 188.152458 C03793 HMDB01325 MXNRLFUSFKVQSK-QMMMGPOBSA-N 1(2H)-Isoquinolinone 8.675322187 145.0526534 C06324 VDBNYAPERZTOOF-UHFFFAOYSA-N 4,8-Dihydroxyquinoline 12.14160258 161.047791 C05637 HMDB60289 PYELIMVFIITPER-UHFFFAOYSA-N Cinnamaldehyde 4.370561273 132.0573581 C00903 HMDB03441 KJPRLNWUNMBNBZ-QPJJXVBHSA-N Tolylacetonitrile 11.74370128 131.0735369 C02596 WMGVPDQNPUQRND-UHFFFAOYSA-N METABOLITES_END #END