#METABOLOMICS WORKBENCH Ghizal_20231011_203017 DATATRACK_ID:4393 STUDY_ID:ST002926 ANALYSIS_ID:AN004798 PROJECT_ID:PR001818 VERSION 1 CREATED_ON October 12, 2023, 8:53 am #PROJECT PR:PROJECT_TITLE Multi-“omics” analysis reveals the orphan P. falciparum protein kinase PfPK8 PR:PROJECT_TITLE regulates multi-gene family expression PR:PROJECT_SUMMARY Protein kinases are a large group of proteins that serve regulatory and PR:PROJECT_SUMMARY signalling functions in eukaryotic cells. Whilst kinases can be readily PR:PROJECT_SUMMARY identified by highly conserved kinase domains, the downstream function of many PR:PROJECT_SUMMARY protein kinases remains unknown, even more so for kinases of divergent PR:PROJECT_SUMMARY eukaryotes, such as the Plasmodium parasites that cause malaria. PfPK8 PR:PROJECT_SUMMARY (PF3D7_0203100) is an orphan kinase in Plasmodium falciparum that bears some PR:PROJECT_SUMMARY homology to STE kinases but has no known function. To reveal the function of PR:PROJECT_SUMMARY PfPK8 we investigated PfPK8 knockout parasites with an untargeted multi-omics PR:PROJECT_SUMMARY workflow. Phosphoproteomics analysis identified six putative phosphorylation PR:PROJECT_SUMMARY targets in the parasite nucleus, including another kinase, a histone PR:PROJECT_SUMMARY acetyltransferase, and three transcription-associated proteins, including the PR:PROJECT_SUMMARY transcription factor AP2-12 (PF3D7_1239200). Untargeted metabolomics and PR:PROJECT_SUMMARY proteomics analysis demonstrated no impact of the PfPK8 knockout on metabolism PR:PROJECT_SUMMARY but revealed differential regulation of exported surface proteins from PR:PROJECT_SUMMARY multi-gene families. Transcriptomics analysis confirmed differential expression PR:PROJECT_SUMMARY of these multi-gene family proteins, particularly de-repression of var genes PR:PROJECT_SUMMARY encoding PfEMP1 variants. DAP-seq analysis of genes bound to the AP2-12 PR:PROJECT_SUMMARY transcription factor also identified significant enrichment of var genes, with PR:PROJECT_SUMMARY significant overlap between the group B/C and C var genes enriched in both the PR:PROJECT_SUMMARY PfPK8-KO transcriptomics and AP2-12 DAP-seq analysis. Overall, this study PR:PROJECT_SUMMARY revealed that the primary function of PfPK8 is to regulate transcription of PR:PROJECT_SUMMARY antigenic variant genes via phosphorylation of nuclear targets including the PR:PROJECT_SUMMARY AP2-12 transcription factor. 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 reveals the orphan P. falciparum protein kinase PfPK8 ST:STUDY_TITLE regulates multi-gene family expression ST:STUDY_SUMMARY Protein kinases are a large group of proteins that serve regulatory and ST:STUDY_SUMMARY signalling functions in eukaryotic cells. Whilst kinases can be readily ST:STUDY_SUMMARY identified by highly conserved kinase domains, the downstream function of many ST:STUDY_SUMMARY protein kinases remains unknown, even more so for kinases of divergent ST:STUDY_SUMMARY eukaryotes, such as the Plasmodium parasites that cause malaria. PfPK8 ST:STUDY_SUMMARY (PF3D7_0203100) is an orphan kinase in Plasmodium falciparum that bears some ST:STUDY_SUMMARY homology to STE kinases but has no known function. To reveal the function of ST:STUDY_SUMMARY PfPK8 we investigated PfPK8 knockout parasites with an untargeted multi-omics ST:STUDY_SUMMARY workflow. Phosphoproteomics analysis identified six putative phosphorylation ST:STUDY_SUMMARY targets in the parasite nucleus, including another kinase, a histone ST:STUDY_SUMMARY acetyltransferase, and three transcription-associated proteins, including the ST:STUDY_SUMMARY transcription factor AP2-12 (PF3D7_1239200). Untargeted metabolomics and ST:STUDY_SUMMARY proteomics analysis demonstrated no impact of the PfPK8 knockout on metabolism ST:STUDY_SUMMARY but revealed differential regulation of exported surface proteins from ST:STUDY_SUMMARY multi-gene families. Transcriptomics analysis confirmed differential expression ST:STUDY_SUMMARY of these multi-gene family proteins, particularly de-repression of var genes ST:STUDY_SUMMARY encoding PfEMP1 variants. DAP-seq analysis of genes bound to the AP2-12 ST:STUDY_SUMMARY transcription factor also identified significant enrichment of var genes, with ST:STUDY_SUMMARY significant overlap between the group B/C and C var genes enriched in both the ST:STUDY_SUMMARY PfPK8-KO transcriptomics and AP2-12 DAP-seq analysis. Overall, this study ST:STUDY_SUMMARY revealed that the primary function of PfPK8 is to regulate transcription of ST:STUDY_SUMMARY antigenic variant genes via phosphorylation of nuclear targets including the ST:STUDY_SUMMARY AP2-12 transcription factor. 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 Plasmodium falciparum SU:TAXONOMY_ID 5833 #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 - CP_10g2_2 treatment:10g2 clone PfPK8KO-1 cell_type=iRBC; RAW_FILE_NAME=CP_10g2_2 SUBJECT_SAMPLE_FACTORS - CP_10g2_3 treatment:10g2 clone PfPK8KO-2 cell_type=iRBC; RAW_FILE_NAME=CP_10g2_3 SUBJECT_SAMPLE_FACTORS - CP_10g2_4 treatment:10g2 clone PfPK8KO-3 cell_type=iRBC; RAW_FILE_NAME=CP_10g2_4 SUBJECT_SAMPLE_FACTORS - CP_10g2_5 treatment:10g2 clone PfPK8KO-4 cell_type=iRBC; RAW_FILE_NAME=CP_10g2_5 SUBJECT_SAMPLE_FACTORS - CP_11c_2 treatment:11c clone PfPK8KO-1 cell_type=iRBC; RAW_FILE_NAME=CP_11c_2 SUBJECT_SAMPLE_FACTORS - CP_11c_3 treatment:11c clone PfPK8KO-2 cell_type=iRBC; RAW_FILE_NAME=CP_11c_3 SUBJECT_SAMPLE_FACTORS - CP_11c_4 treatment:11c clone PfPK8KO-3 cell_type=iRBC; RAW_FILE_NAME=CP_11c_4 SUBJECT_SAMPLE_FACTORS - CP_11c_5 treatment:11c clone PfPK8KO-4 cell_type=iRBC; RAW_FILE_NAME=CP_11c_5 SUBJECT_SAMPLE_FACTORS - CP_2c_2 treatment:2c HA control-1 cell_type=iRBC; RAW_FILE_NAME=CP_2c_2 SUBJECT_SAMPLE_FACTORS - CP_2c_3 treatment:2c HA control-2 cell_type=iRBC; RAW_FILE_NAME=CP_2c_3 SUBJECT_SAMPLE_FACTORS - CP_2c_4 treatment:2c HA control-3 cell_type=iRBC; RAW_FILE_NAME=CP_2c_4 SUBJECT_SAMPLE_FACTORS - CP_2c_5 treatment:2c HA control-4 cell_type=iRBC; RAW_FILE_NAME=CP_2c_5 #COLLECTION CO:COLLECTION_SUMMARY Highly synchronised parasites were harvested by magnet purification (Ribaut et CO:COLLECTION_SUMMARY al., 2008). 140 µL of 100% methanol was added to 5 x 107 parasites to extract CO:COLLECTION_SUMMARY metabolites. Samples were incubated at 4 °C for 1 h on a vortex shaker (Select CO:COLLECTION_SUMMARY Bioproducts). Samples were centrifuged at 21,000 x g for 5 min and the CO:COLLECTION_SUMMARY particle-free supernatant stored at – 80 °C until analysis. CO:SAMPLE_TYPE Blood (whole) #TREATMENT TR:TREATMENT_SUMMARY untargeted metabolomics was performed on PfPK8-KO clone 10g2 and clone 11c, and TR:TREATMENT_SUMMARY on PfPK8-HA clone 2c (control). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Highly synchronised parasites were harvested by magnet purification (Ribaut et SP:SAMPLEPREP_SUMMARY al., 2008). 140 µL of 100% methanol was added to 5 x 107 parasites to extract SP:SAMPLEPREP_SUMMARY metabolites. Samples were incubated at 4 °C for 1 h on a vortex shaker (Select SP:SAMPLEPREP_SUMMARY Bioproducts). Samples were centrifuged at 21,000 x g for 5 min and the SP:SAMPLEPREP_SUMMARY particle-free supernatant stored at – 80 °C until analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME QExactive CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 4.6mm,5um) CH:SOLVENT_A 100% water; 20 mM ammonium carbonate CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT 0% B to 50% B over 15 min, then to 5% B at 18 min until 21 min, increasing to CH:FLOW_GRADIENT 80% B at 24 min until 32 min. CH:FLOW_RATE 0.3 ml/min CH:COLUMN_TEMPERATURE 25 #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 The MS was fitted with a heated electrospray source that switched between MS:MS_COMMENTS positive and negative ionisation modes. The MS operated at a mass resolution of MS:MS_COMMENTS 35,000 from m/z 85 to 1,050. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples CP_10g2_2 CP_10g2_3 CP_10g2_4 CP_10g2_5 CP_11c_2 CP_11c_3 CP_11c_4 CP_11c_5 CP_2c_2 CP_2c_3 CP_2c_4 CP_2c_5 Factors treatment:10g2 clone PfPK8KO-1 treatment:10g2 clone PfPK8KO-2 treatment:10g2 clone PfPK8KO-3 treatment:10g2 clone PfPK8KO-4 treatment:11c clone PfPK8KO-1 treatment:11c clone PfPK8KO-2 treatment:11c clone PfPK8KO-3 treatment:11c clone PfPK8KO-4 treatment:2c HA control-1 treatment:2c HA control-2 treatment:2c HA control-3 treatment:2c HA control-4 Inosine 3805693 2884943 2643493 1363302 13130098 3482735 1907082 1766431 5631953 6080735 3043547 1623399 Adenosine 707833 458466 797008 536609 721070 344884 412951 573781 532971 525430 628804 644018 Guanosine 2187474 943218 2107201 1052567 6904999 1155101 1100539 1082400 2621287 3075499 2138584 1024612 6-Hydroxyl-1,6-dihydropurine ribonucleoside 431576 289039 362301 409405 484537 313532 369306 362404 405080 389429 358198 397191 dAMP 2218978 2160249 4532704 2062151 2169549 1359452 2019255 1382252 2075939 2940422 4038902 2512650 AMP 46816160 43861328 81186808 54829224 47243280 30232166 50547864 47371208 40379380 57360148 77233720 57574348 GMP 3346492 2834217 3799645 3214916 3664615 2956094 3582486 3189686 3537169 3690144 4452851 3833980 GDP 138389 121521 151027 145006 247624 144888 116939 170329 210023 143152 150256 103074 formycin A 1164564 912176 1278578 1180746 878843 652548 682962 1045453 774513 698921 801247 1004498 dihydrothymidine 16833006 15032846 20582054 19184686 12990863 9581264 11646997 15848735 11712138 12507271 15018019 19162244 Thymidine glycol 1146098 911653 1315726 1089658 1801663 1014739 1110087 1314017 1185359 1138469 1346882 1059739 Histidinyl-Threonine 268574 193062 249854 248100 266136 173119 200593 255175 187036 199152 204052 213540 Ala-Gly-Pro 900575 571014 668246 696115 781744 491348 729941 743003 582535 687196 697016 772583 Norophthalmicacid 473671 354813 375693 273113 530209 291823 328059 356037 388983 419638 384356 389547 Glutathione 336128000 253951712 315051424 308480352 348990624 274492960 249869296 305783808 313852800 272962176 282280768 272466976 Ala-Asp-Ser 721078 664489 1125524 715338 851368 805955 872196 634790 659258 736974 1195102 683046 L-beta-aspartyl-L-leucine 916205 759772 1180855 967926 1025959 894794 959142 924095 1099957 977388 1564042 995648 Ala-Asn-Ser 375281 344161 438371 352577 585849 290263 409048 344114 349534 333952 438986 381287 Gammaglutamylornithine 5138348 4245582 6084691 6559903 4752510 3598170 5491892 6745094 3664760 4427573 6374480 6043130 Asp-Arg 179431 127618 161702 124188 303918 182651 165319 188488 219327 177224 185014 126865 Lys-Asn 493685 351932 393512 353247 530296 338067 358378 467297 431337 383188 432014 341396 Asn-Arg 301218 189332 266585 244192 261274 152252 154745 173288 248607 207747 197659 159476 Lys-Thr 238198 209402 248609 234566 250568 163395 189910 239204 183432 206083 223939 199581 L-Tryptophan 16385873 10856826 14210748 8801832 15867139 9735467 8960584 8166608 12561837 13025691 13059323 8218999 5-Hydroxytryptophan 392571 334360 351368 347812 328469 299976 370752 297199 235139 382280 339350 346171 Nicotinate D-ribonucleoside 1064676 753904 1199632 724373 1648771 781313 839394 795102 913869 991531 1284061 745989 nicotinamide riboside 295545 188963 202699 207597 327986 194566 185065 260366 277713 272458 238747 213968 Nicotinamide D-ribonucleotide 2199524 1789626 1818074 1827623 1981756 1123080 1348936 1443414 1449151 1282637 1857535 1584915 5'-Methylthioadenosine 5282352 7933150 6348084 7863991 9302482 6764716 7829356 10050255 4854975 9094756 8860635 6741622 beta-Citryl-L-glutamic acid 233926 214573 233290 194850 286262 231020 202735 213681 305204 215242 211155 176085 Pro-His 2409723 2195740 2966599 3715486 2924490 1782357 2239394 2834010 2205925 2620283 2879670 2474265 Ala-Asp-Asp 145520 116243 133402 138418 180278 93310 122251 114839 125662 118858 128970 133222 Glu-Ala-Ser 1801533 1872397 2872891 1797426 2229604 1629415 1791011 1405352 1698945 1739294 2678511 1431842 Lotaustralin 716862 437048 678232 606818 556463 369210 502960 480790 557460 468640 671982 548580 N-(1-Deoxy-1-fructosyl)proline 814481 793274 612678 362247 1069284 687617 560417 421924 791986 873320 696725 363375 O-Acetylneuraminic acid 288289 212300 174244 155568 224201 180912 150367 182681 205377 187586 205465 166663 L-gamma-glutamyl-L-isoleucine 1204492 1312085 2132774 1399884 1651545 1370776 2198961 1528653 1581907 1900509 2523670 1625289 Lys-Pro 12765351 11687738 12218690 13714111 18073002 8704202 10605573 15839500 12059572 10134118 15766618 12638296 Epsilon-(gamma-Glutamyl)-lysine 3233172 2539344 2985155 2852939 3814986 2036966 2588656 2695261 2529614 2088220 3013695 2574237 Pro-Arg 580191 452348 555031 437877 790634 501743 571781 531062 546397 511627 497527 527715 Glu-Arg 744259 590837 700946 554045 1237968 688623 718469 713684 838649 687846 734338 572634 N-(1-Deoxy-1-fructosyl)valine 159756 193036 124747 98751 239636 140959 125522 114177 170065 163605 133799 77097 Ala-Gly-Arg 103152 83789 146603 143569 96543 118657 83145 119662 97759 67685 75643 91174 Lys-Val 1150864 1001434 1481429 1326370 1153642 840809 958469 1418340 906245 1037592 1441671 1125227 Val-Arg 258874 180369 309937 221621 247437 154745 178911 204252 164391 162289 244441 181083 p-aminobenzoyl glutamate 1076277 823815 1042045 709988 999559 559922 694586 703932 643281 634438 523238 718604 Thiamin 8525715 5351334 5875942 5649780 10445119 5309680 5541506 6818869 7619347 6241600 7123639 5993068 Histidinyl-Histidine 265489 182097 206450 283223 175392 107495 161559 202704 146655 157999 197108 216462 Thiamin diphosphate 2389584 2044443 2339482 2185827 2171705 1510533 1251606 1849500 2033050 1599838 2098553 1505149 Asp-Asp-Gly-Gly 123352 79268 91093 86948 145062 72544 91441 100270 83403 78620 101827 88156 Gly-Pro-Pro 293973 312363 259611 276567 405615 234776 291562 284401 328172 276890 246229 238574 Ala-Asp-Pro 3488896 3039680 3163737 3934713 2807058 2084864 2427049 3346771 2583242 2809131 3000110 3110966 Asp-Pro-Ser 509989 394553 486489 366516 637178 308927 353211 436247 413649 423181 435421 389013 Glu-Ala-Asp 129368 93026 132126 159544 176858 90200 107862 156100 121754 99401 170702 133104 Asn-Asn-Asp 272782 234067 257703 279265 337682 242092 216798 278401 296130 286255 259446 246284 Ala-Asn-Pro 899404 742085 727591 715486 949856 620512 779578 860718 766789 653042 790619 689532 Thr-Ala-Pro 2788710 2343965 2832748 2191579 3050234 1778660 2033953 2534406 2281904 2204015 2642864 2562198 Lys-His 2372501 2219358 2857170 2600020 2441809 1542134 1943572 2357939 1811419 1994784 2186657 2231454 N6-Galacturonyl-L-lysine 339833 368678 392229 455462 331848 353655 367094 329292 332066 364937 355783 439499 Neuromedin B (1-3) 493903 258846 376707 294721 689021 312881 447004 465114 519707 383538 453796 344265 Ala-Ala-Ala-Ser 536031 369587 454615 452742 462286 301284 407155 467933 367815 357929 450890 446498 psicoselysine 3549225 2433456 3199617 3294742 5473098 2408404 1744730 2992891 4088513 2609882 3010255 2081213 Procollagen 5-(D-galactosyloxy)-L-lysine 640122 415794 552546 507940 728977 371668 401268 484722 589767 428599 507950 538369 N2-Fructopyranosylarginine 336359 291714 272744 183329 658782 306049 160660 203726 529253 318682 286284 121927 Ile-Lys 435017 453088 462245 564086 256318 232292 334743 411760 287178 268816 351479 362670 Ile-Arg 359809 331516 442527 439702 219914 168729 225719 406023 157067 222169 244729 319459 p-aminobenzoate-β-D-glucopyranosyl ester 213057 176426 109861 94833 304537 167948 98670 92985 273081 176436 133001 100434 6,7-Dimethyl-8-(1-D-ribityl)lumazine 21764068 14513399 15804425 11356230 18256872 11952908 13789785 13042339 13313910 15080234 16906186 13374609 Glu-Asp-Asp 113054 86702 96700 85708 177295 123560 100139 105625 151678 80828 121834 73861 Glu-Ala-Pro 2123662 2124246 2706239 2683241 2123593 1404111 2065093 3070055 1742175 1772122 2278852 2513185 Glu-Ala-Glu 1592493 1418643 1722753 1870483 1428574 1046432 1266898 1640597 1248812 1227262 1690656 1628466 (R)-S-Lactoylglutathione 506907 356095 387533 363794 450840 198577 212162 409147 387882 292127 305622 330033 Val-Gly-His 0 19834 0 0 47810 20693 0 18120 60922 0 17122 0 Ala-Ala-Asp-Ser 1318222 1202029 925361 792932 1138405 656529 887833 1116047 777555 615115 971214 728097 Ala-Asp-Cys-Ser 350117 258940 224615 256392 317410 180418 197173 241171 281348 215706 244472 233602 Asp-Cys-Cys-Ser 2588093 4397918 1283786 1110301 6985315 4137082 1138530 1903283 2942116 4313507 2270924 743134 Glu-Ala-Val 2977451 2389910 2691277 2690149 3192975 2005129 2922508 3097492 2539362 2514263 2614486 2769773 Glu-Met-Ser 139538 123445 211680 144706 156711 354635 342051 144222 163073 345950 444666 137734 Ala-Thr-Ala-Ala 208898 196703 217815 194565 248295 152006 161121 196031 191396 161650 188840 197492 Ala-Asp-Arg 1420352 1177777 1185279 1080997 1878236 874811 1352954 1401094 1211499 936261 1277921 1085602 Lys-Thr-Ser 139938 106028 95573 127212 188364 110269 112751 124358 167559 110204 121613 124520 Succinyladenosine 3835240 2364331 3119325 2750434 4554674 2352854 2715221 3807432 3874408 2784455 3117761 2707818 Hypaphorine 847081 325452 525402 348171 924630 1014492 1176867 416521 855297 940278 1135869 402314 Gamma-Glutamyltyrosine 161744 108042 137403 145333 179281 108080 150991 175101 132460 141615 200682 156432 N6-(1,2-Dicarboxyethyl)-AMP 560600 590938 995688 651316 1019961 598227 539442 663688 1098040 905041 1169208 508460 S-Inosyl-L-homocysteine 400183 268636 369565 329692 437082 222144 238639 363886 395338 270952 214355 304392 S-Adenosyl-L-homocysteine 24276320 19943792 19354318 19270386 27102434 18260194 17740966 21576716 23651822 20831856 21450602 22313840 Glu-Asp-Glu 213017 127755 117268 111553 359962 168340 155507 198022 250278 163937 190389 128948 Glu-Asp-Pro 374370 270414 251482 209085 396152 185587 246954 316007 296263 262873 263644 254542 Ala-Asp-Gly-Pro 627410 494306 629839 675503 653371 455989 601030 643592 558455 425003 800341 598432 Valganciclovir 1103231 715889 863811 833765 1170055 605803 542422 679291 905971 713806 794224 644551 Glu-Asp-Val 295265 255087 381634 326396 229135 165350 247833 280018 196256 241476 316241 299761 Ile-Gly-His 628844 343363 439520 310488 671836 333684 338470 460975 465947 395641 478548 392826 Ala-Pro-Ser-Ser 336421 191280 244876 207304 304242 187054 160991 205515 232847 215775 192056 187274 Asp-Val-Gly-Ser 361232 275374 295960 382682 322264 255011 221067 294808 264492 266656 321690 307529 Asp-Thr-Cys-Cys 478367 536517 322959 298460 569690 387571 329894 452311 424139 434935 313546 316179 Glu-Met-Thr 158551 101542 237866 255426 166013 126141 194307 199875 124870 140517 272910 179757 Ala-Ala-Gln-Ser 345572 203503 265957 303756 338719 149656 246458 299521 293506 265368 265634 274356 Arg-Asp-Gly-Gly 397358 288660 328839 300324 366672 208504 164918 231944 289905 218100 272218 230206 N-Acetyllactosamine 917670 589526 841629 839301 826553 457506 605529 729662 626626 609830 812819 708095 CMP-N-trimethyl-2-aminoethylphosphonate 14816319 11376508 15484392 11254548 21927168 14357584 16653620 15317890 15561200 16009220 21256434 13859762 CDP-choline 9063470 7364410 9041098 7359267 14498807 7616954 8660038 9444926 9727069 8515529 11337555 7849333 Ala-Leu-Gly-Ser 532650 420924 318088 417104 655081 328319 428021 414077 473896 403376 452467 382757 Ala-Thr-Thr-Ala 327100 200197 270935 198196 301058 167295 207428 197277 184240 267956 228848 254575 Cyclic ADP-ribose 7339099 5343616 7364486 7692567 10062818 6867119 6246498 7483157 6619228 6025237 7085157 6703286 N-(1-Deoxy-1-fructosyl)tyrosine 148942 132764 136698 94362 152321 91626 89063 103890 170393 133928 109733 115080 S-Adenosyl-L-methionine 12430686 10729168 14584807 10542635 18432050 9361206 8931368 12897821 14739718 10733397 11729462 8368702 Glu-Glu-Glu 78743 71819 72785 62853 165463 98875 77972 90795 94156 69240 87477 60456 Glu-Glu-Pro 10104434 9423870 14825934 14767169 12843245 8106067 10551661 12888076 8229846 9932817 14543251 11604275 Phe-Arg 115768 136865 152078 206120 89759 117388 94555 143021 84403 122026 90148 152748 L-Tyrosyl-L-arginine 1101801 1042346 1167576 1403552 566434 803953 705804 1154110 739395 801604 669419 1098934 Met-Asp-His 203710 135433 191224 148765 279752 144710 161143 217650 202461 186945 203181 154845 Ala-Thr-Asp-Asp 308184 301824 405120 491782 259993 223107 287951 605678 200413 247510 555430 410541 Asp-Met-Asp-Gly 410391 308685 349195 304392 570527 350069 419325 430842 371359 384878 344030 359529 Ala-Asn-Asn-Asp 196831 147940 346544 252694 214864 102769 76521 139908 292626 113486 240270 126487 Ala-Val-Gly-Pro 2231445 1737304 3523295 2957228 2602790 1580228 2120399 2638505 1867994 1507350 2465573 2268109 Ala-Ala-Asn-Gln 370458 207367 193346 235733 495986 235523 259392 333118 320445 272625 269149 297806 Glu-Met-Met 1100342 704776 652326 991913 880382 814005 998550 941578 859071 948023 1027502 1080389 Glu-Ile-Thr 350352 278073 484773 193287 362951 236311 220956 187644 226039 357325 289967 153594 E-64 223099 153237 171092 216929 196795 94224 86970 212990 128273 117667 107813 153927 Ala-Lys-Asp-Gly 1297854 823083 1038280 791859 1258381 531210 778956 908869 933543 774148 1038491 727839 Ala-Asp-Gly-Arg 2883156 1545886 1589700 1652063 2972355 1613317 1565688 2684479 2170056 1824192 1697641 1918738 Ala-Leu-Ala-Ser 378932 255244 334252 319714 300443 212858 231162 232194 220471 213593 271748 283134 Ala-Lys-Ala-Ala 4484942 3582865 3634361 3859194 2329399 1935551 2168375 2625586 2007556 2345263 2387669 3076733 Ile-Lys-Ser 399299 333190 388410 447971 660220 429535 486907 634207 394771 455357 548813 516951 GDP-3,6-dideoxy-D-galactose 323198 256721 207212 316538 337760 255786 333795 359240 206222 310386 365300 363414 GDP-mannose 745077 608883 573003 584692 1132451 712840 600385 918997 1038628 624616 698492 468949 Dihydrozeatin-O-glucoside 11645165 10367675 15724713 16268744 10241988 7808393 10908818 12323450 7456573 9372672 13153699 13436290 Ala-Glu-Ala-Glu 709398 808254 823810 953524 674344 654448 865697 887938 547080 833123 936683 798528 His-Lys-Gly-Gly 176801 186390 168101 172421 136874 89257 88508 99082 116678 106061 112985 122272 Ala-Leu-Gly-Pro 246361 166570 263495 202267 257316 131280 158075 222711 165608 166188 252658 200744 Ala-Leu-Asn-Ser 2013584 1871926 1762701 2047980 2719092 1649464 2188503 2347333 2151639 1715095 2312677 2280786 Ala-Ala-Asp-Arg 687282 369233 525583 496372 913664 405707 409464 619024 484191 524788 599333 525942 Ala-Asp-Ser-Arg 338051 304495 361907 317797 534633 210980 276299 216616 399630 240834 288443 214107 Ala-Val-Val-Ser 760251 577438 822479 624564 905682 485671 516709 726890 573640 627459 833771 565264 Palmiticamide 4108537 2566219 1961957 1542156 2252428 3515486 2504277 2012531 3271725 4273545 2162508 1695868 Hexadeceylamin 397760 520093 667637 553049 627493 472642 495933 341760 564276 483858 660895 305508 Hexadecasphinganine 1208379 813745 1196641 627932 1194410 795079 1029783 799391 1024489 849951 937582 691877 Riboflavin 453235 372588 665693 335897 618091 361547 308043 253117 479763 458726 419375 275763 Glu-His-His 1191890 877102 907597 1092542 918915 617855 726504 861538 828403 774702 970056 931734 Asn-Asp-Asp-Pro 167811 138622 152348 157104 252139 132391 159270 185163 204311 173117 182358 158000 Asn-Gly-Pro-His 208463 239172 181422 184522 298459 143605 138732 166693 259116 182931 194579 145895 Blasticidin S 0 0 0 0 64037 0 0 16377 42442 0 0 0 Ala-Asn-Pro-Pro 366679 297810 509485 457227 209458 198841 230278 293249 201989 216497 318204 261829 Ala-Asp-Gln-Pro 584232 382611 435692 577843 530608 298881 311053 467773 352650 309201 373766 380395 Asp-Val-Pro-Ser 17734618 8695676 12997267 13621347 14254805 8113708 10561936 13908523 11220242 9154795 10935492 15952209 Pro-Arg-His 201381 176245 186057 165626 220913 205622 215778 155917 176749 190228 184273 166971 Asn-Val-Asn-Asn 11996018 11887635 12546954 11900960 12100751 11673527 9924404 9872266 11657814 11746161 10409318 10111038 Ala-Asp-Asp-Arg 227930 183667 165804 146039 318519 186711 139016 195109 322015 164162 170300 129059 Asn-Lys-Gly-Pro 676729 536806 509496 547736 412431 264373 284232 370622 387110 325821 393959 469953 Ala-Leu-Cys-Gln 192145 172698 265115 157388 168600 105991 138279 174011 121939 166068 219164 152676 Arg-Thr-Asp-Ser 136132 109724 121818 110913 217251 77793 84827 129320 136093 81322 101797 78558 Ile-Lys-Pro 2460723 1956555 2521440 2383978 2683318 1738976 1979473 2026555 2132163 2166513 2510304 2156630 Ala-Leu-Gly-Arg 53952 53180 0 0 60853 77240 38917 36571 46960 109298 46341 0 1,4-Dimethoxyglucobrassicin 134596 90874 108604 113337 152319 116510 120885 150272 142222 129754 117402 127348 Ala-Asp-Pro-His 454121 441715 348742 358969 399118 226960 218863 337708 272969 257940 293077 351694 Asp-Asp-Gln-Pro 528416 425212 499218 506874 750821 384613 425522 643366 587711 461572 555222 462155 Ala-Leu-Asn-Pro 980078 1183431 1235509 1436785 828294 637250 884304 1292778 586825 789891 1197055 1151941 Ala-Lys-Asp-Pro 4410524 3527660 5064343 5070605 2451508 2193977 2491801 3160332 2434057 2133503 3201924 3188337 Ala-Glu-Asn-Ile 302616 206255 330971 313490 162683 132355 171583 273894 142594 173666 232324 301642 [FA (18:1)] 9Z-octadecenamide 5730787 3053917 2618236 3641822 3527601 3750548 3563738 4249166 6050659 5049995 3065348 3510253 Octadecanamide 2868544 3034326 1597279 1349142 2056902 3198241 1778224 2139095 2710824 4252740 1886436 1501509 Folate 468592 412552 403380 350624 560761 391151 310508 423021 453663 385161 382645 352852 Ala-Ala-Asp-Tyr 748004 534086 716558 630630 790269 444123 558695 601422 588189 569344 826201 682712 Asp-Cys-Ser-Tyr 97916 94028 92326 81705 135337 69482 114201 108161 107836 93173 82959 91800 Lys-Trp-Gly 168451 126546 132666 128907 99990 97452 74532 126874 105900 94362 124635 140280 Ala-Glu-Glu-His 11782185 12623201 14514823 16252913 12129202 9313997 10496723 15110457 10306027 10277526 14221109 12190814 Asp-Gln-Pro-Pro 362805 249995 285842 235152 626910 390938 333461 364595 401469 200223 321933 216766 Glu-Glu-Pro-Thr 603731 448818 504551 583742 401456 272193 261507 527841 339238 291414 338386 480212 Asp-Leu-Ser-His 223469 179463 262049 234450 118970 123886 103091 183992 135847 97521 156259 197898 Asp-Lys-Asp-Pro 594338 628529 680262 593200 491998 364251 317619 464030 324823 367725 444446 491177 Asn-Lys-Asp-Pro 253574 144351 192597 193612 201530 115121 136936 199778 166893 147350 147661 170153 Asn-Lys-Asn-Pro 475132 208033 337868 296114 782734 354071 385677 435835 415052 371223 403126 305472 Ala-Leu-Lys-Asp 837539 578519 709901 709576 972409 522250 512451 646424 776290 595149 729751 562466 Ala-Lys-Lys-Asp 7190670 6923035 7117085 8185588 4293225 4241704 4703565 6145072 4139213 4684674 5199993 5785216 Tridemorph 571301 1554970 1771128 1349147 1024963 1199053 1151512 807465 886263 1130930 1216356 612937 Glycyrrhizaflavonol A 153251 75372 110922 98879 179622 77974 91942 143195 123185 98467 114704 101903 Kievitone hydrate 5120782 6094211 4557691 1809170 8200476 4912883 3302768 2328831 6430673 5896759 3736423 2072214 cyclic GMP-AMP 632757 625317 519847 675821 855337 765093 563525 676004 770007 701011 683522 677611 Asn-Asn-Ser-Tyr 466988 583902 534819 745812 692878 449387 566305 811514 338758 582702 667884 572161 Paeonolide 28388 72719 0 0 50888 87517 72658 76845 113123 65140 25861 0 Asn-Leu-Asp-His 324879 303979 473114 384989 190737 134983 178459 224642 202584 190151 264976 221660 Glutathione disulfide 9748735 8471203 6804860 6639212 10250931 6849495 6573522 8133347 7084898 7808158 8022421 5843758 Asn-Leu-Pro-Pro 10044469 6355625 6782431 8463099 5938746 3638814 4087357 5875022 3921679 4552356 4333057 6746362 Asp-Leu-Met-Pro 1156593 1194676 1979347 978340 4312616 2470003 2567514 1241886 1863795 1700980 2792823 1232748 Asp-Leu-Lys-Asp 2962613 1937850 2156948 2121310 2745762 1712276 1914124 2313628 2151789 1921397 2166459 2729300 Asn-Leu-Lys-Asp 1551713 1627038 2072564 1942842 1153773 1082744 1495940 1851739 1289249 1219322 1919928 1731677 Asp-Lys-Lys-Asp 462399 461090 459584 465919 307668 267788 323336 405024 282269 325485 447747 379693 16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone 305752 175384 240901 266013 261903 129387 194483 229326 199363 171317 246397 218951 Fluocinolone 198201 157443 218760 118968 265213 132309 144003 202985 200106 200910 194458 230020 NADP+ 2206283 2404797 2441040 2374458 2462428 2055035 1864038 2409403 2571840 2255626 2285673 2006494 NADPH 172876 161157 178576 151648 197235 151170 201476 172419 184800 186575 183773 178652 Glu-Glu-Gln-His 430921 489889 488356 536567 312935 291966 310944 356046 313995 362916 393690 382259 Glu-Glu-Gln-Ile 349898 355423 469139 465773 292823 224227 328214 358405 235437 321792 406892 337076 Glu-Glu-Lys-Pro 2601470 2023297 3266080 2536903 1915954 1212220 2079607 2176540 1691892 1994033 2254629 2305486 Asn-Glu-Ile-Lys 128533 80132 126625 98487 139774 89663 96390 90700 96689 77694 115508 88912 Arg-Glu-Ile-Thr 557007 532865 570767 500102 299506 340181 247866 395444 289657 323948 342979 358659 Vomicine 84261 54563 85424 27877 125167 60274 69171 52647 75250 77074 140151 28632 Catalposide 972665 823891 854362 732885 931251 606565 1054067 797509 1350636 878244 1083486 849046 Glu-Gln-His-His 153512 114419 151038 91826 212355 93273 92788 111219 104331 116076 147612 116601 Lys-Thr-Ser-Tyr 776680 642417 555901 505094 856785 573126 473400 692530 772715 554801 629675 488306 Asp-Leu-Lys-Lys 448708 455898 510982 375814 542175 367182 376653 422179 422821 409279 493396 396012 Ile-Lys-Met-Met 232303 110531 255546 153887 304795 130877 141380 161533 164238 146429 218817 153919 Asp-Phe-Gln-Pro 695360 590420 880673 880599 424724 331066 440957 591203 366172 383443 632255 549682 Arg-Met-Phe-Cys 193936 147112 234197 210153 172570 105082 145235 141208 94179 108969 184714 186556 Acetyl-CoA 382239 325130 242556 273658 708141 390357 311805 340424 476571 346572 324617 210258 LysoPE(18:1) 3489158 2008384 2011900 2237743 3161187 2366301 2957364 2311462 2803418 3067048 3196317 2155379 Asp-Phe-Pro-His 627862 541487 724472 815027 487411 424324 529049 752198 359693 477425 689739 544622 LysoPC(O-16:1) 2270896 1649803 1948908 1492262 2410900 1411022 1717100 1884271 1626823 1908079 2275287 1684756 LysoPC(16:0) 3145833 4762157 2975903 2830482 3735939 3414649 3219488 3374154 2588031 4652115 4057472 1755590 Gln-Thr-Trp-Pro 496130 494019 749994 730266 339136 271757 405838 514185 246178 367086 488875 498514 Lys-Phe-Trp 176807 212239 246650 258108 113198 120321 109841 221659 114521 126479 147446 166945 Asn-Lys-Trp-Val 184681 164639 153488 221676 131091 128626 146737 183856 96470 157625 157167 177917 Ala-Leu-Trp-Arg 78427 77921 47413 49015 269410 96423 65757 88405 134761 95111 87450 26105 LysoPC(18:1) 2742896 3486858 2179767 3360751 3872926 3645352 3317736 4042442 2274120 4534707 4514469 2458797 LysoPC(18:0) 3161458 4011200 2027139 2236413 2468255 2716553 2074481 2138243 2016495 2901709 2966548 1514382 FAD 330094 260360 243795 295378 462109 298899 323088 352967 430365 325957 356628 330272 Cohibin A 799545 898006 879376 636334 721795 562863 660567 877473 613817 688797 662050 678574 Dieporeticenin 1953260 2048684 2449952 1871426 1765925 1445782 1725645 1618007 1767227 1681545 1658131 1460983 PE(32:0) 1287752 1380338 1448167 1512103 1263799 1060646 912349 1212222 1044732 1192737 1154063 1276872 SM(d32:1) 3603115 3046899 4215351 3379996 3473722 2226401 2006386 2671968 3125384 2814418 2645030 2468739 Polyoxyethylene dioleate 671679 717231 766552 875255 758034 639958 654258 675607 819195 642064 689353 698550 PC(30:1) 5803344 4020935 4345172 3814998 3599908 3213663 3795734 4062095 3561584 3094825 3142437 3749839 SM(d33:1) 3322978 2636589 3142144 3480063 3057000 2258193 2141642 2639738 2960243 2455322 2561678 2401079 Phaeantharine 567741 639522 869422 756643 588517 545285 562748 652654 468451 535385 765448 642545 PE(34:3) 4908141 4406921 4905065 4249904 3114383 3280504 3542018 4192774 3836799 3911631 3894839 3942004 SM(d34:2) 2926188 2691817 3449463 3498577 3191776 2282726 2004455 2344430 2679769 2643356 2598874 2277483 SM(d34:1) 41636656 34645664 42187332 42058760 37455064 30436510 26326234 30666294 34824520 33415098 32405228 30730136 serinol phosphate 121661 81850 104617 106690 97021 56071 67121 77855 82055 91549 97056 93886 L-Alanine 7817007 5121317 7041893 6605088 5984716 3871455 4563564 4677260 4880562 5262344 5958843 4364614 L-Serine 15041272 12155795 14706873 12208738 13469681 9763669 10416910 10804485 11377740 11864526 11296580 10563208 Trp-Trp-Tyr-Tyr 9849006 10135247 7679602 7382326 13178751 8080024 5973380 6973983 10200858 10779429 7478926 5867472 PS(34:1) 8926594 10970563 11610705 8879131 8826038 7534867 8422371 8623444 8954473 8431912 9136090 8766266 PS(34:0) 16045321 20028164 20874658 16877972 18809300 13907646 15348637 17224976 16785584 15317264 15797051 15581448 PC(32:1) 58948644 49525428 48376892 47178108 48378004 39142032 42131824 46277768 44529316 43350364 42007244 43400292 PC(32:0) 44332760 56437936 56710268 50614884 49010884 50210664 48410624 48236380 46737464 49369280 52616256 41173452 PE(36:1) 31731398 27235018 29086884 25582328 29186166 24371166 25621498 26810702 25383654 24814088 25787336 23778696 SM(d36:2) 1668065 1388477 1714571 1470801 1466420 1169945 1156855 1178862 1472313 1194544 1337848 1211388 SM(d36:1) 4619485 3862301 4821332 4143153 5057973 3388693 3007790 3366323 4453265 3363293 3457710 3409038 PS(36:5) 393786 384796 400304 226017 308256 317169 331650 301099 339290 322828 332803 241401 PS(36:3) 7606084 8822240 8189061 6876679 8892607 7258302 7346158 7922760 7518264 7017817 7523287 7010158 PS(36:2) 17432850 20022284 19835786 19508798 20788662 15465216 18319590 19444332 18343088 17745164 18169896 17797796 PE(37:3) 13288069 12728103 14871748 12682429 14474623 15071898 9967593 12295595 13871466 16514529 12714188 14028570 1-(9Z-hexadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine 49862960 49672536 56598540 45819804 51758668 42265292 42831996 44137412 50745928 36030000 45308172 35168216 PS(36:0) 28571000 32376030 30948690 30455816 34258684 24406426 26008136 30758926 32929218 26997886 27904606 28371324 PC(34:1) 287189952 266327248 288989600 252140848 301910336 259914000 267536368 257883056 277280608 277062432 279000960 241164976 PE(38:2) 9265387 7352893 7569008 6928925 8524631 6599573 7331524 7515160 9107776 7620809 7538597 7085458 PC(35:1) 17053656 16507015 18369650 15026782 18908692 15044165 12487677 15935693 16533413 17838656 12581416 12207826 SM(d38:2) 473137 390508 412072 373049 581949 336659 307169 354219 490073 343398 344970 388941 SM(d38:1) 1048844 907754 1496042 938039 1411396 708556 788113 789840 1077344 869990 762720 805934 PS(38:4) 8696548 10366626 9663358 9993989 9269066 9496310 9344784 8378969 8793915 9110491 9197995 8425292 PS(38:3) 7594567 9232530 10474149 8917843 10248194 7872923 9004189 8350823 9055086 8588973 9393584 7725113 PC(36:4) 35770000 32711330 40239356 29368102 45898252 36222740 43223400 33719360 39281856 37208312 41526648 33359336 PS(38:2) 3813042 4653229 5662059 4063865 5026594 4050338 4309240 4333774 4931078 4322405 4878526 3904807 PC(36:3) 50065220 42711804 48856056 38934936 54826228 45873780 51955564 45762252 46374072 46315212 49270776 43587600 PC(36:2) 68380488 62482652 63110408 56886484 72374456 60543680 61779100 64566016 64197704 62926500 64056492 55526244 PE(39:1) 71667656 72413216 75774744 71382816 79075256 71135520 73532944 76292848 70893344 71653424 73718256 65714712 PE(40:4) 1258433 1087504 1481676 1182480 1617929 1150121 1209232 1260446 1305101 1240618 1295524 1037888 [PI(36:0) 2338467 2720547 2110165 2407811 2434565 2400258 2422763 2414023 2824812 2362252 1961839 2622646 SM(d40:2) 2363839 1641197 2584434 1563397 2241507 1586347 1471459 1889343 1732167 1700326 1474312 1723173 SM(d40:1) 5165131 5385582 8503057 6309060 5449294 3953098 3081647 3998582 4560478 3928352 4477004 4833148 PS(40:5) 3087684 3905848 3541460 3458751 3534005 3305104 3239376 2789227 3399273 3372531 3340143 3029806 PS(40:4) 2201398 2361044 2938736 2344869 2990554 2280376 2738076 2772122 3026474 2953388 2945331 2629479 PE(41:5) 8300817 8477634 11503705 8568780 12988087 10761032 10669248 8342117 11033933 9718604 11787726 6671860 PS(40:3) 1551916 2039499 2386996 1772902 2071914 1836035 2235476 1641914 1882041 1872206 2413532 1605758 PC(38:4) 12907605 15138598 17528502 12658324 18793610 15517205 17853908 14368339 15318633 17067202 17567340 11731924 SM(d41:2) 923501 702798 1195688 716915 866710 563499 588343 699466 796578 638561 598149 756435 SM(d41:1) 1322606 1170996 1985465 1464894 1268135 871167 1009921 940655 1012025 966935 883943 1078412 SM(d42:3) 3544081 2869819 4295243 2695383 3580489 2543985 2566566 2729075 2969379 2639961 2728371 3020997 SM(d42:2) 17478830 17007622 29053766 18477182 18922682 13698081 13773184 14670349 14612202 14076288 14576100 17161160 SM(d42:1) 13059238 14304017 21882904 17163302 13370704 9786963 10313517 9997730 9641342 10314085 11197954 12194338 PC(40:6) 5419610 5642954 6451950 4576674 7568809 6103944 7065901 5179238 6402943 6551929 6696876 4528088 SM(d43:2) 360424 404325 630672 451801 455099 269867 324755 312641 367370 320961 321259 455129 SM(d44:2) 811384 969380 1548085 1083999 948242 736924 611295 805300 817912 735988 771138 727536 SM(d44:1) 621166 759097 1167491 817792 495333 431498 415028 453561 408913 560204 470805 530231 3-Butynoate 198452 239061 76338 73903 375714 177277 80726 72165 183864 150627 97833 85207 L-Asparagine 33393474 27353168 25256384 20201356 28921008 22158620 24509966 26149272 25806344 23813288 26067810 20158392 Creatine 22156866 10021400 14440728 6706017 20257514 24699318 31355414 9920907 23626388 23753434 29129848 9426383 4-Aminobutanal 926096 854041 890485 692082 1099249 869602 712246 680459 888572 966814 869325 604500 4-Aminobutanoate 44155036 40932864 61911376 49735444 34364812 30210880 38752536 29916510 41661552 39042336 60137488 37508952 Methylcysteine 258152 123307 252654 180192 307095 96242 132237 132346 280246 162341 156570 178408 L-Threonine 20511466 21163530 23564650 19420010 21963164 13916063 16140768 19542464 18053348 17413182 22228212 17403458 PS(52:0) 1016239 1346256 1072783 1712853 515474 1069398 1028938 1102031 1283959 1391061 944845 1136715 xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 2073396 2149160 2174704 1726244 2469571 1964171 1684984 1829003 2038629 2386869 1993880 1586279 L-Glutamine 268049328 306244544 220968608 197155568 295235520 246634960 221458976 179375552 324345568 278071968 193439664 166096672 Piperidine 2607661 2919333 2812299 1736622 3875629 2495845 1812830 1552029 3290256 3075722 2500140 1427888 L-Valine 66496512 47697784 55275112 43279292 66630004 37069352 47926616 45812568 56391960 47141400 57373088 44010240 L-Methionine 22928670 26957312 18928116 12303350 29156944 23030536 13408724 9955112 25741086 25012068 20216702 9524700 L-Methionine S-oxide 1387233 2416786 4141050 5764046 1929000 1938062 3381825 5751477 1648181 2591617 4333908 4751933 L-Ornithine 3966441 2611118 4245857 3945577 5666958 3589776 3196823 3988012 4920430 3420810 4336565 3299158 Phosphinothricin 353078 302498 442769 226548 485013 339536 432455 295927 343576 406205 574718 279596 Choline 20872036 19590874 21254422 12867338 47366972 24768106 34514396 22475096 28164038 36298136 31091006 16152477 D-Ribitol 5-phosphate 171989 149247 148710 139463 143160 163503 140020 121780 147053 150250 151006 148419 Choline phosphate 1015473152 806206400 1354481280 771665920 1687166464 1124561024 1128108544 891800384 1282787072 1216256640 1541081600 1069076160 Hypoxanthine 60492040 76627032 54936460 32596952 94864040 77387736 59941060 44791552 77925064 82447208 66800372 41999800 Furfural 174537 185520 230836 185177 138310 145984 92032 72571 201612 157291 261027 160295 Adenine 514971 588377 523827 793424 803456 756960 886597 1016587 444271 740649 811284 660884 Guanine 15307041 8971501 17107830 10040495 21504758 9717573 12883688 9001602 15887809 13982584 17488714 9522302 5-methyl-barbiturate 120562 197530 515620 435078 129072 210697 674741 555347 132290 268003 766057 515358 [FA (5:2)] 2,4-pentadienoic acid 50762 46046 242591 74426 86818 55816 52307 53100 93751 39619 78032 36813 Brunfelsamidine 224363 136090 139083 124112 166946 111058 144089 137014 137014 164779 145529 115952 5,6-Dihydrothymine 512820 450302 483410 408414 406049 496683 472270 429410 511699 534123 508101 475031 N-Carbamoyl-L-aspartate 2206738 2541858 3059234 1747909 3241117 3244851 3096950 1631459 3880863 5191254 6941894 2240249 L-Proline 130695528 91505472 98026384 76738560 120824888 73439768 98477552 64698140 92107360 111050928 92721632 86294168 L-Glutamate 5-semialdehyde 54600360 55754664 34961144 31373154 66528020 47838220 29594982 28721960 54037048 50365532 42476356 30617302 L-Glutamate 202194080 164270208 231064176 206355136 262415104 179321088 174090160 186603760 201366560 184469440 232209584 200983536 5-Guanidino-2-oxopentanoate 273789 250230 118974 125142 381137 303844 193778 267580 310353 332109 289877 185712 L-Pipecolate 65172264 47767488 52662960 47485424 56204716 35271600 43738636 50529772 39334260 43484436 56818760 45192528 O-Acetyl-L-homoserine 1933575 1072842 1812219 1427144 2782841 1096093 899834 1308972 2175069 1499466 1883215 978281 L-Lysine 1,6-lactam 332378 238071 293477 297533 316504 205498 288388 268116 208807 207627 299342 260597 dehydrolysine 3416647 3640547 4327855 3494072 2960149 3271516 3088131 3341478 2959583 3269082 3559000 4064362 L-Cystine 2568513 3595190 1462905 669912 3292130 3442124 1198744 687915 5110351 3113196 1204956 723423 L-Citrulline 972403 563760 685963 406849 542963 700664 837224 469503 860424 714682 925855 369561 L-Leucine 65391412 60616832 61213560 42641556 78337120 52252640 43017524 41171388 77405992 68051440 59238180 32644946 ε-aminocaproamide 3536685 3441290 5808127 7784541 4768838 2770061 4499123 6269164 3091652 3895850 5666338 6144542 L-Lysine 38442924 25250218 34502196 36545548 54054028 32187420 30793438 40177988 39048224 36305260 36380284 30658824 L-Arginine 46766360 43343600 39892720 39203248 79295904 51972612 43621748 48888000 57348980 54428344 49723116 36513044 D-Glucosamine 6-phosphate 518815 369935 475694 494606 491341 285926 360459 390462 420046 329327 419536 416292 Mannitol 924987 884142 16754513 576745 933069 1077663 2314588 600641 968336 1000023 2959754 663837 Nicotinate 1549316 742030 979230 708989 1565938 974717 1129975 1040462 1181394 1046808 1504186 1011176 Nicotinamide 6155874 6073461 3902071 2785367 11093402 6908429 4687040 4418016 7534789 8108110 4965142 3042287 2,3-Dimethylmaleate 546525 775234 326636 249272 1210612 762777 228073 415700 632500 610676 355018 67989 L-Histidine 61199832 57757344 80694600 82674464 55542896 35385184 46924896 60475240 38254868 48231464 58501536 54852788 N-Acetyl-L-glutamate 463373 467970 482013 482509 1021874 418792 513758 467025 534605 485958 694376 384608 L-beta-aspartyl-L-alanine 1081210 1199311 1461971 1715525 1045624 846254 1484898 1665907 948793 1059989 1648914 1386530 Ala-Asn 221355 173364 195889 205076 207592 110486 151467 161008 198581 138598 244139 187386 Asn-Ser 237739 176591 242761 239902 238318 150339 197025 160173 173644 156776 175377 172719 α-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 725204 689457 589273 584371 553409 567377 590891 501300 644689 696966 729238 487011 meso-2,6-Diaminoheptanedioate 312707 270440 345130 279525 549841 312799 290927 375374 331215 308262 372389 298796 L-Djenkolic acid 55056 61058 68768 25471 121612 71700 19546 25503 70012 71346 19496 22429 N-hydroxy DAP 953107 723343 949740 826705 914952 566254 684458 719715 695397 725971 838151 696126 4-Trimethylammoniobutanoate 627310 432792 798280 542850 642791 798425 827694 458643 734575 658173 1162335 374941 L-Carnitine 787732 463532 922362 326045 758507 883645 925813 269102 644920 569021 1042396 327992 N-Acetylcadaverine 197086 166800 153405 148906 164681 107083 93130 97957 117366 139979 131857 106579 N6-Methyl-L-lysine 356836 193061 239866 210732 634244 292330 289542 298068 380971 247038 324560 246623 Homoarginine 270946 156556 198854 182237 390768 214072 195877 255881 246435 184840 213644 185438 N-Methylnicotinate 165202 178050 115965 104393 201015 149035 131541 118659 165662 117937 115274 96940 Pyridoxine 5984332 7439048 4158790 1934059 11301177 6204618 2974087 2480634 9322861 8284972 5155780 1794488 L-beta-aspartyl-L-asparticacid 3409876 2773021 3120147 3470512 3718754 2436178 2998589 3668896 2782009 2619777 3456568 3034139 Histidinyl-Glycine 4262598 3309120 3477889 3126447 4796802 2650553 3134667 3456047 3735992 2890336 3698032 2864669 Asn-Asp 1711066 1835394 1786832 2206120 1617086 1335201 2064661 2180022 1280652 1533759 2018637 2136324 N2-Acetyl-L-aminoadipate 195998 149877 245049 166445 199783 299111 230608 111171 212419 184211 295094 146275 O-Succinyl-L-homoserine 270195 138602 243488 192335 282112 136994 141646 209790 198693 142983 190889 181567 Ala-Pro 59775200 41558536 59804120 55548036 60027640 35694532 45586492 55801576 48041864 47883900 49360148 60402148 Proclavaminic acid 812790 514036 708519 740693 906010 557301 760676 660347 613387 646519 645588 745008 gamma-L-Glutamyl-D-alanine 376497 345560 472587 429705 400394 295678 376748 497200 291985 247850 397074 408018 gamma-L-Glutamyl-L-cysteine 4692828 3857187 6709623 4705639 6938615 4809086 5475868 4373157 5705934 5299615 7277637 4704589 L-beta-aspartyl-L-threonine 519011 678663 772032 520255 548677 660578 907091 573219 664905 705840 1018235 639693 Asn-Asn 214390 117856 203552 192011 175685 134076 145024 139006 141478 172216 177275 170881 N6-Acetyl-L-lysine 1346890 1253076 1974062 2058626 1308057 1207895 1533959 1269653 1222075 1248291 1652789 2024288 N6-Acetyl-N6-hydroxy-L-lysine 981875 541471 624110 531687 898211 434903 529091 506098 713743 511946 628651 521838 3-[4-amino-3-hydroxybutyl]-hydroxy-carbamoyl-propanoate 380058 239427 457753 340309 280598 180341 254289 301014 284514 299943 321680 328388 Lys-Gly 2111993 1577558 2079354 1775149 2148204 1509521 1470142 1747942 1833450 1584106 1810548 1517186 Gly-Arg 176762 142549 154889 124209 201370 115619 127403 141117 139172 123665 134620 98130 Methacholine 588233 335936 688058 420030 501564 505816 676591 271780 460051 445251 816310 275346 Ne,Ne dimethyllysine 1174420 562199 750923 729068 2401077 805092 790016 1128971 1383914 748087 906356 794968 Arg-OEt 3243156 1915798 2313101 2228109 4361974 1701721 1991952 3511339 2671285 1915540 2152045 1828618 N-Gluconyl ethanolamine phosphate 412991 289407 236426 230823 422062 386725 270923 329912 406599 415493 417401 280099 sn-glycero-3-Phosphocholine 54238196 56826324 73963616 54133576 60379700 45258468 58189652 72585656 58404776 59954672 75824552 61959740 Indole 120984 93818 101441 88525 131459 93972 80387 49625 96888 91894 122360 98883 Pyridoxal 48811 46958 74154 47778 65806 42155 80704 46063 90240 92991 51699 51867 L-Phenylalanine 14892884 11820257 16976386 11096580 19937870 11666392 12212713 10167488 13249476 14387655 15780285 10935880 L-Tyrosine 35212816 28765174 39362792 29573690 53107300 27568316 22725340 30400766 48341304 31077464 39514068 22515496 5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 169996 209427 229226 131492 216390 239122 257668 142733 203381 228327 354577 179506 Temurin 620853 522015 493407 717936 439522 607897 709701 790488 228668 560288 656669 695930 Cytidine 4450671 2797964 5429012 3488196 7908282 2995534 4628933 4139524 5019560 3747554 4698492 4419264 N-Succinyl-L-glutamate 145528 123074 184924 68523 108042 125251 153358 105558 138675 125398 201470 120673 Aspartyl-L-proline 117957224 104144096 123935000 112468208 121650912 72647208 111011576 108317720 92851000 92699008 122279424 93857192 5-6-Dihydrouridine 1825508 1431234 2171050 1477602 2871083 1209289 1490917 1953434 2237255 1592644 1911781 1702261 L-beta-aspartyl-L-glutamicacid 2103065 1637049 2448881 2270081 2693784 1640094 2019165 2096413 1830908 1840357 2404061 2139597 CMP 1657806 1179322 2393593 1380656 2001930 1150331 1708493 1315413 1570185 1619176 2005131 1708696 (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin 4114440 3660447 4098974 5123114 3381750 2410923 3235731 3741435 3256075 3393289 3950179 4479256 (S,S)-Np-Histidinylalanine 452858 377320 479411 521135 384041 281558 301257 400305 281118 323835 335459 390794 CDP 174106 101230 213859 204691 226364 111214 140756 224862 200271 123763 169968 209797 Ergothioneine 1685563 412802 1201390 785877 1822482 617994 667217 495906 1847387 844617 1171833 424367 Asn-Pro 20996406 17451828 27209760 22488686 21998640 14788319 17269646 22572646 18002126 17228022 22184736 19179364 Aspartyl-Glutamine 869845 551430 679114 545282 756565 563793 579169 679865 637401 575714 709816 649068 Asp-Gly-Ser 238891 252128 233166 292686 162166 173384 180375 269776 139046 191246 233072 265056 gamma-Glutamyl-gamma-aminobutyraldehyde 32476368 24795738 28399744 27279328 34635804 22346216 25170632 26856632 25134316 26948160 28873364 28086770 N-Acetylcystathionine 175111 186766 319131 161245 381536 154140 210891 222614 306488 208238 324158 180229 gamma-Glutamyl-Se-methylselenocysteine 295532 284818 199950 246452 240815 251581 305617 217363 309495 310018 252563 294388 Glu-Thr 9412821 9299729 12819824 8747995 11744477 9196478 11884927 9006995 10627707 11987263 16148502 9591749 Ala-Asn-Gly 233025 151187 288032 273785 248380 137644 166678 206944 164795 144936 195956 149986 Ala-Ala-Ser 356896 275606 465917 545929 297585 180826 290596 282269 253300 259030 356204 336185 O-Acetylcarnitine 1600421 1056373 2054241 1231477 1553196 1511612 1989951 580957 1506038 1401375 2224727 751172 Muramic acid 664649 489644 572791 665362 560570 364207 507427 498764 420994 394281 651631 475310 N2-(D-1-Carboxyethyl)-L-lysine 1646465 1453086 1477101 1752735 2129014 1288074 1556051 2106151 1211212 1656253 1935789 2107853 2,6-Diamino-7-hydroxy-azelaic acid 159962 121350 163653 175132 179912 94015 92830 173981 158980 171083 132686 163201 N2-(D-1-Carboxyethyl)-L-arginine 482358 250393 286076 342231 324841 214872 219655 440924 283217 266049 303472 364741 Lys-Ser 1248078 1152363 1468918 1656875 1309505 1103898 985248 1393109 1071301 1012968 1143118 1404852 N6,N6,N6-Trimethyl-L-lysine 16573358 10379444 13513210 10531023 21604892 9296378 10378013 12796815 15878137 11407980 13796145 12636671 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time mass KEGGid HMDBID Lmid InchiKEY Inosine 10.87187971 268.0807945 C00294 HMDB00195 0 UGQMRVRMYYASKQ-KQYNXXCUSA-N Adenosine 9.157433256 267.0963423 C00212 HMDB00050 0 OIRDTQYFTABQOQ-KQYNXXCUSA-N Guanosine 12.53351392 283.0916942 C00387 HMDB00133 0 NYHBQMYGNKIUIF-UUOKFMHZSA-N 6-Hydroxyl-1,6-dihydropurine ribonucleoside 14.62199586 270.0965819 C04583 0 0 WGRXVKRHIMUTPD-AFPKLJJXSA-N dAMP 12.58269374 331.0680761 C00360 HMDB00905 0 KHWCHTKSEGGWEX-RRKCRQDMSA-N AMP 13.55929126 347.0630016 C00020 HMDB00045 0 UDMBCSSLTHHNCD-KQYNXXCUSA-N GMP 16.43183854 363.0579061 C00144 HMDB01397 0 RQFCJASXJCIDSX-UUOKFMHZSA-N GDP 17.81209373 443.0240257 C00035 HMDB01201 0 QGWNDRXFNXRZMB-UUOKFMHZSA-N formycin A 13.17101768 269.1121938 0 0 0 SIVHFRZJFCASNV-JPWDWCJRSA-N dihydrothymidine 14.85898234 244.1059057 0 0 0 FEYHMSUYKIMUAL-UHFFFAOYSA-N Thymidine glycol 16.90283337 276.0959453 0 HMDB42036 0 RKEITGVZZHXKON-ZSHDHZJENA-N Histidinyl-Threonine 11.36392606 256.117258 0 HMDB28895 0 WRPDZHJNLYNFFT-UHFFFAOYSA-N Ala-Gly-Pro 12.47382495 243.1219129 0 0 0 0 Norophthalmicacid 10.83479373 275.11195 0 HMDB05766 0 RPVCUZZJCXVVDW-WDSKDSINSA-N Glutathione 14.09538251 307.0836876 C00051 HMDB00125 0 RWSXRVCMGQZWBV-WDSKDSINSA-N Ala-Asp-Ser 15.48171775 291.1066 0 0 0 0 L-beta-aspartyl-L-leucine 12.26904126 246.1214239 0 HMDB11166 0 IYJILWQAFPUBHP-UHFFFAOYSA-N Ala-Asn-Ser 16.60822811 290.12269 0 0 0 0 Gammaglutamylornithine 16.32913971 261.1324489 0 HMDB02248 0 FCQBDQYWNGUTPD-BQBZGAKWSA-N Asp-Arg 16.89804147 289.1384186 0 0 0 0 Lys-Asn 16.46291974 260.1487637 0 0 0 0 Asn-Arg 16.40149364 288.1547046 0 0 0 0 Lys-Thr 15.81085733 247.1533304 0 0 0 0 L-Tryptophan 11.59346924 204.0899575 C00078 HMDB00929 0 QIVBCDIJIAJPQS-VIFPVBQESA-N 5-Hydroxytryptophan 10.84983681 220.0849572 C01017 HMDB00472 0 LDCYZAJDBXYCGN-UHFFFAOYSA-N Nicotinate D-ribonucleoside 13.02763865 255.0742484 C05841 HMDB06809 0 PUEDDPCUCPRQNY-ZYUZMQFOSA-O nicotinamide riboside 22.48770841 254.0902874 0 HMDB00855 0 JLEBZPBDRKPWTD-UHFFFAOYSA-O Nicotinamide D-ribonucleotide 15.13414586 334.0565908 C00455 HMDB00229 0 DAYLJWODMCOQEW-TURQNECASA-N 5'-Methylthioadenosine 7.839286423 297.0894787 C00170 HMDB01173 0 WUUGFSXJNOTRMR-IOSLPCCCSA-N beta-Citryl-L-glutamic acid 19.5085626 321.0694818 0 HMDB13220 0 GAQNUGISBQJMKO-YFKPBYRVSA-N Pro-His 12.06319006 252.1223068 0 0 0 0 Ala-Asp-Asp 16.57675629 319.1019461 0 0 0 0 Glu-Ala-Ser 14.49695822 305.1223017 0 0 0 0 Lotaustralin 12.81940909 261.1213186 C08334 HMDB33865 0 WEWBWVMTOYUPHH-QHAQEBJBSA-N N-(1-Deoxy-1-fructosyl)proline 12.33052898 277.1162504 0 HMDB38493 0 GSFRYAKUDPPHHG-RGARBOOBNA-N O-Acetylneuraminic acid 14.58281663 309.1063191 C03525 0 0 BJOZNDRNJJZHPZ-LUWBGTNYSA-N L-gamma-glutamyl-L-isoleucine 10.86469773 260.1371262 0 HMDB11170 0 SNCKGJWJABDZHI-UHFFFAOYSA-N Lys-Pro 15.2698922 243.1581884 0 0 0 AIXUQKMMBQJZCU-IUCAKERBSA-N Epsilon-(gamma-Glutamyl)-lysine 15.19391975 275.1482521 0 HMDB03869 0 JPKNLFVGUZRHOB-YUMQZZPRSA-N Pro-Arg 15.35176673 271.1645756 0 0 0 HMNSRTLZAJHSIK-YUMQZZPRSA-N Glu-Arg 16.63564118 303.1541282 0 0 0 0 N-(1-Deoxy-1-fructosyl)valine 11.01970365 279.1320606 0 HMDB37844 0 OANCGDPJMNPBDV-NPAAVTCENA-N Ala-Gly-Arg 16.1700833 302.1705687 0 0 0 0 Lys-Val 21.88689562 245.1738509 0 HMDB28964 0 YQAIUOWPSUOINN-UHFFFAOYSA-N Val-Arg 13.5726857 273.1803734 0 0 0 0 p-aminobenzoyl glutamate 13.96970622 266.0903108 0 0 0 GADGMZDHLQLZRI-UHFFFAOYSA-L Thiamin 20.06612281 264.1044468 C00378 HMDB00235 0 JZRWCGZRTZMZEH-UHFFFAOYSA-N Histidinyl-Histidine 11.91193225 292.1286867 0 HMDB28887 0 SGCGMORCWLEJNZ-UHFFFAOYSA-N Thiamin diphosphate 14.49163748 424.0368717 C00068 HMDB01372 0 AYEKOFBPNLCAJY-UHFFFAOYSA-O Asp-Asp-Gly-Gly 17.10223948 362.107722 0 0 0 0 Gly-Pro-Pro 12.12842509 269.1373734 0 0 0 0 Ala-Asp-Pro 14.57383741 301.1273701 0 0 0 0 Asp-Pro-Ser 12.56116556 317.1226053 0 0 0 0 Glu-Ala-Asp 15.9001145 333.1177371 0 0 0 0 Asn-Asn-Asp 15.88100306 361.1238212 0 0 0 0 Ala-Asn-Pro 12.31824684 300.143414 0 0 0 0 Thr-Ala-Pro 15.27897186 287.1481927 0 0 0 0 Lys-His 16.31890887 283.1644288 0 0 0 0 N6-Galacturonyl-L-lysine 15.05508238 322.1376619 0 HMDB33106 0 CFQJLIHMLCPJQF-UHFFFAOYNA-N Neuromedin B (1-3) 13.65399062 302.1591762 0 HMDB13016 0 0 Ala-Ala-Ala-Ser 16.09059893 318.1538225 0 0 0 0 psicoselysine 21.11199988 308.1583388 0 0 0 BFSYFTQDGRDJNV-ONJAQYSBSA-O Procollagen 5-(D-galactosyloxy)-L-lysine 16.58813852 324.1531974 C05547 HMDB00600 0 RCPOVANIIKXVTB-YPPRVYOWSA-N N2-Fructopyranosylarginine 18.26218422 336.1646987 0 HMDB41541 0 DLFIWFDONDYZKI-UHFFFAOYNA-N Ile-Lys 12.44786664 259.1897794 0 0 0 0 Ile-Arg 12.30589408 287.1958825 0 0 0 0 p-aminobenzoate-β-D-glucopyranosyl ester 16.5177948 299.1005607 0 0 0 0 6,7-Dimethyl-8-(1-D-ribityl)lumazine 12.80931981 326.122606 C04332 HMDB03826 0 SXDXRJZUAJBNFL-XKSSXDPKSA-N Glu-Asp-Asp 18.40412483 377.1068521 0 0 0 0 Glu-Ala-Pro 14.38609378 315.1429662 0 0 0 0 Glu-Ala-Glu 15.86601143 347.1328876 0 0 0 0 (R)-S-Lactoylglutathione 11.90028127 379.1053036 C03451 HMDB01066 0 VDYDCVUWILIYQF-CSMHCCOUSA-N Val-Gly-His 17.54953848 311.1593849 0 0 0 0 Ala-Ala-Asp-Ser 15.1841636 362.1434864 0 0 0 0 Ala-Asp-Cys-Ser 17.08139598 394.1162745 0 0 0 0 Asp-Cys-Cys-Ser 16.79427196 426.0879009 0 0 0 0 Glu-Ala-Val 10.87412504 317.158867 0 0 0 0 Glu-Met-Ser 11.72312927 365.1255223 0 0 0 0 Ala-Thr-Ala-Ala 15.4156594 332.1699438 0 0 0 0 Ala-Asp-Arg 15.17038123 360.1756584 0 0 0 0 Lys-Thr-Ser 15.3663791 334.1852759 0 0 0 0 Succinyladenosine 14.22564907 383.1076256 0 HMDB00912 0 VKGZCEJTCKHMRL-VWJPMABRSA-N Hypaphorine 8.78285408 246.1371145 C09213 HMDB61115 0 AOHCBEAZXHZMOR-ZDUSSCGKSA-N Gamma-Glutamyltyrosine 13.4112875 310.1163972 0 HMDB11741 0 VVLXCWVSSLFQDS-QWRGUYRKSA-N N6-(1,2-Dicarboxyethyl)-AMP 17.91312497 463.0742051 C03794 HMDB00536 0 OFBHPPMPBOJXRT-VWJPMABRSA-N S-Inosyl-L-homocysteine 15.130749 385.1054135 C03431 0 0 VNPWVMVYUSNFAW-WFMPWKQPSA-N S-Adenosyl-L-homocysteine 13.59983858 384.1217001 C00021 HMDB00939 0 ZJUKTBDSGOFHSH-WFMPWKQPSA-N Glu-Asp-Glu 18.30594826 391.1231783 0 0 0 0 Glu-Asp-Pro 15.61194477 359.132496 0 0 0 0 Ala-Asp-Gly-Pro 15.26200943 358.1488076 0 0 0 0 Valganciclovir 11.48058014 354.1652824 0 HMDB15548 0 WPVFJKSGQUFQAP-GKAPJAKFSA-N Glu-Asp-Val 15.68005829 361.1483147 0 0 0 0 Ile-Gly-His 14.57777907 325.1751006 0 0 0 0 Ala-Pro-Ser-Ser 12.00143127 360.1640411 0 0 0 0 Asp-Val-Gly-Ser 16.62428958 376.1591191 0 0 0 0 Asp-Thr-Cys-Cys 16.49818431 440.1034738 0 0 0 0 Glu-Met-Thr 11.97983335 379.1409022 0 0 0 0 Ala-Ala-Gln-Ser 16.32328758 375.1750025 0 0 0 0 Arg-Asp-Gly-Gly 16.19509163 403.1820316 0 0 0 0 N-Acetyllactosamine 13.68973128 383.1426601 C00611 HMDB01542 0 KFEUJDWYNGMDBV-LODBTCKLSA-N CMP-N-trimethyl-2-aminoethylphosphonate 14.24806773 472.1125257 C05674 HMDB60072 0 RNUGPSIGKYHQNQ-OJAKKHQRSA-O CDP-choline 15.17362804 488.1074519 C00307 HMDB01413 0 RZZPDXZPRHQOCG-OJAKKHQRSA-N Ala-Leu-Gly-Ser 14.60461763 346.1850488 0 0 0 0 Ala-Thr-Thr-Ala 15.58547719 362.1796633 0 0 0 0 Cyclic ADP-ribose 14.01529783 541.0613047 C13050 0 0 BQOHYSXSASDCEA-KEOHHSTQSA-N N-(1-Deoxy-1-fructosyl)tyrosine 11.91285079 343.1269339 0 HMDB37845 0 QLJKHQIODQKMNW-TVXXKFDONA-N S-Adenosyl-L-methionine 16.46133716 398.1372125 C00019 HMDB01185 0 MEFKEPWMEQBLKI-AIRLBKTGSA-N Glu-Glu-Glu 18.19337489 405.1377514 0 0 0 0 Glu-Glu-Pro 16.56219273 373.1484274 0 0 0 0 Phe-Arg 12.99535976 321.1794909 0 0 0 OZILORBBPKKGRI-RYUDHWBXSA-N L-Tyrosyl-L-arginine 14.13199787 337.1748091 C02993 HMDB05768 0 JXNRXNCCROJZFB-RYUDHWBXSA-N Met-Asp-His 12.33961449 401.1372183 0 0 0 0 Ala-Thr-Asp-Asp 15.15401567 420.1493251 0 0 0 0 Asp-Met-Asp-Gly 15.54326871 436.1261062 0 0 0 0 Ala-Asn-Asn-Asp 12.93123442 432.1603964 0 0 0 0 Ala-Val-Gly-Pro 9.670018832 342.1904895 0 0 0 0 Ala-Ala-Asn-Gln 14.47625618 402.1859395 0 0 0 0 Glu-Met-Met 13.89603545 409.1333811 0 0 0 0 Glu-Ile-Thr 11.34426765 361.1848118 0 0 0 0 E-64 15.3845719 357.2011144 C01341 0 0 LTLYEAJONXGNFG-HBNTYKKESA-N Ala-Lys-Asp-Gly 16.04010824 389.1907218 0 0 0 0 Ala-Asp-Gly-Arg 15.78600413 417.197302 0 0 0 0 Ala-Leu-Ala-Ser 13.89994672 360.2004662 0 0 0 0 Ala-Lys-Ala-Ala 14.18181254 359.2165484 0 0 0 0 Ile-Lys-Ser 17.66315587 346.2215892 0 0 0 0 GDP-3,6-dideoxy-D-galactose 12.48966262 573.0877444 C05136 0 0 GRUFZTGABLSDFG-PHMHICHTSA-N GDP-mannose 17.82319768 605.077199 C00096 HMDB01163 0 MVMSCBBUIHUTGJ-GDJBGNAASA-N Dihydrozeatin-O-glucoside 10.91949069 383.1803925 C16448 HMDB12214 0 QRZHDHJUYBONQQ-UFZVAZPKSA-N Ala-Glu-Ala-Glu 14.68373553 418.1702262 0 0 0 0 His-Lys-Gly-Gly 15.89903227 397.2076275 0 0 0 0 Ala-Leu-Gly-Pro 13.03881995 356.2062707 0 0 0 0 Ala-Leu-Asn-Ser 15.07796777 403.2064964 0 0 0 0 Ala-Ala-Asp-Arg 14.46065089 431.2127982 0 0 0 0 Ala-Asp-Ser-Arg 11.80469793 447.2080538 0 0 0 0 Ala-Val-Val-Ser 18.76856244 187.1083219 0 0 0 0 Palmiticamide 5.129534773 255.2561333 0 HMDB12273 LMFA08010009 HSEMFIZWXHQJAE-UHFFFAOYSA-N Hexadeceylamin 11.4567625 241.2768672 Intstd Intstd 0 FJLUATLTXUNBOT-UHFFFAOYSA-N Hexadecasphinganine 7.002134011 273.2667876 C13915 0 LMSP01040001 ZKLREJQHRKUJHD-JKSUJKDBSA-N Riboflavin 8.718984236 376.1381721 C00255 HMDB00244 0 AUNGANRZJHBGPY-SCRDCRAPSA-N Glu-His-His 10.82582493 421.1708569 0 0 0 0 Asn-Asp-Asp-Pro 16.17893225 459.1596632 0 0 0 0 Asn-Gly-Pro-His 15.97933077 423.186396 0 0 0 0 Blasticidin S 17.55248352 422.2031132 C02010 HMDB30452 0 CXNPLSGKWMLZPZ-LBLJTAPMSA-N Ala-Asn-Pro-Pro 11.11010087 397.1953853 0 0 0 0 Ala-Asp-Gln-Pro 14.24802189 429.1858424 0 0 0 0 Asp-Val-Pro-Ser 10.04387614 416.1904791 0 0 0 0 Pro-Arg-His 26.22872749 408.2234316 0 0 0 0 Asn-Val-Asn-Asn 9.18610752 459.2075313 0 0 0 0 Ala-Asp-Asp-Arg 17.87928136 475.2023702 0 0 0 0 Asn-Lys-Gly-Pro 15.41475112 414.2225135 0 0 0 0 Ala-Leu-Cys-Gln 13.08742612 433.2001376 0 0 0 0 Arg-Thr-Asp-Ser 17.33034363 477.2182862 0 0 0 0 Ile-Lys-Pro 21.11500015 356.242455 0 0 0 0 Ala-Leu-Gly-Arg 11.20025934 415.2542055 0 0 0 0 1,4-Dimethoxyglucobrassicin 16.27371566 508.0824967 0 HMDB36986 0 OTCXWQPXFQXGTP-CPNJWEJPNA-N Ala-Asp-Pro-His 14.16727816 438.1863871 0 0 0 0 Asp-Asp-Gln-Pro 15.98730418 473.1759837 0 0 0 0 Ala-Leu-Asn-Pro 9.376288541 413.2272353 0 0 0 0 Ala-Lys-Asp-Pro 14.70170949 214.6110698 0 0 0 0 Ala-Glu-Asn-Ile 11.58022086 445.2174512 0 0 0 0 [FA (18:1)] 9Z-octadecenamide 4.502401588 281.2718433 0 HMDB02117 LMFA08010004 FATBGEAMYMYZAF-KTKRTIGZSA-N Octadecanamide 4.900936335 283.2876677 C13846 HMDB34146 LMFA08010003 LYRFLYHAGKPMFH-UHFFFAOYSA-N Folate 16.31719296 441.1398656 C00504 HMDB00121 0 OVBPIULPVIDEAO-LBPRGKRZSA-N Ala-Ala-Asp-Tyr 11.04251779 438.1751206 0 0 0 0 Asp-Cys-Ser-Tyr 16.36631254 486.1421595 0 0 0 0 Lys-Trp-Gly 13.00771472 389.2057776 0 0 0 0 Ala-Glu-Glu-His 15.24793962 484.1919044 0 0 0 0 Asp-Gln-Pro-Pro 14.07742386 455.2017197 0 0 0 0 Glu-Glu-Pro-Thr 15.74922078 474.1967291 0 0 0 0 Asp-Leu-Ser-His 11.41196671 470.2124844 0 0 0 0 Asp-Lys-Asp-Pro 14.70820319 473.2126728 0 0 0 0 Asn-Lys-Asp-Pro 15.38539371 472.2285291 0 0 0 0 Asn-Lys-Asn-Pro 13.21771978 471.2438982 0 0 0 0 Ala-Leu-Lys-Asp 13.38209591 445.2540382 0 0 0 0 Ala-Lys-Lys-Asp 14.18790633 460.2645338 0 0 0 0 Tridemorph 7.820828169 297.3032158 C11285 HMDB31810 0 YTOPFCCWCSOHFV-UHFFFAOYSA-N Glycyrrhizaflavonol A 13.30781237 370.1059491 0 HMDB35527 0 UFWHTSBKDGUFOX-UHFFFAOYNA-N Kievitone hydrate 10.15297632 374.1370472 C02549 HMDB38111 0 QISUKJAAXYVLMA-UHFFFAOYSA-N cyclic GMP-AMP 13.914575 674.0990965 0 HMDB60465 0 RFCBNSCSPXMEBK-RWEQKSIVNA-N Asn-Asn-Ser-Tyr 14.04840094 496.1917282 0 0 0 0 Paeonolide 16.93698723 460.1576856 C10715 0 0 IDZZECHGWAZTIB-NYBIBFQCSA-N Asn-Leu-Asp-His 11.73333435 497.2240236 0 0 0 0 Glutathione disulfide 17.16157149 612.1521081 C00127 HMDB03337 0 YPZRWBKMTBYPTK-BJDJZHNGSA-N Asn-Leu-Pro-Pro 10.91948655 439.2431638 0 0 0 0 Asp-Leu-Met-Pro 10.71315009 237.1074262 0 0 0 0 Asp-Leu-Lys-Asp 14.07905426 489.2430707 0 0 0 0 Asn-Leu-Lys-Asp 13.63019905 488.2593951 0 0 0 0 Asp-Lys-Lys-Asp 14.17073224 504.2547996 0 0 0 0 16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone 12.32992275 340.1673388 C14637 0 0 RBULKOMEEZXUGR-BIOQOPCMSA-N Fluocinolone 13.64712404 412.1702728 C07006 0 0 UUOUOERPONYGOS-CLCRDYEYSA-N NADP+ 16.49403429 743.0759222 C00006 HMDB00217 0 XJLXINKUBYWONI-NNYOXOHSSA-O NADPH 16.80930227 745.0910997 C00005 HMDB00221 0 ACFIXJIJDZMPPO-NNYOXOHSSA-N Glu-Glu-Gln-His 15.81209888 541.2135717 0 0 0 0 Glu-Glu-Gln-Ile 13.24691982 517.2390426 0 0 0 0 Glu-Glu-Lys-Pro 16.21438427 250.6217801 0 0 0 0 Asn-Glu-Ile-Lys 13.26079159 502.2749178 0 0 0 0 Arg-Glu-Ile-Thr 14.28832601 517.2860778 0 0 0 0 Vomicine 16.09463437 380.1730574 C09255 0 0 ZMTYENXGROJCEA-LNKPQSDASA-N Catalposide 14.85985101 482.1427146 C09775 0 0 UXSACQOOWZMGSE-RWORTQBESA-N Glu-Gln-His-His 13.26801669 549.2296871 0 0 0 0 Lys-Thr-Ser-Tyr 14.6781292 497.2487504 0 0 0 0 Asp-Leu-Lys-Lys 22.06678136 251.1557397 0 0 0 0 Ile-Lys-Met-Met 13.69902693 521.270539 0 0 0 0 Asp-Phe-Gln-Pro 12.18025112 505.2176614 0 0 0 0 Arg-Met-Phe-Cys 12.31206868 555.229104 0 0 0 0 Acetyl-CoA 12.1378582 809.1261046 C00024 HMDB01206 LMFA07050029 ZSLZBFCDCINBPY-KMYLAXNMSA-N LysoPE(18:1) 4.808514003 465.3219938 0 0 LMGP02060004 CDONWGCJDDHTLP-DJYGDJEFSA-N Asp-Phe-Pro-His 11.30632286 514.2175315 0 0 0 0 LysoPC(O-16:1) 7.794929772 479.3378448 0 0 LMGP01060029 PLQWZMJRHVARFU-NFPSEPLVSA-N LysoPC(16:0) 7.804065771 495.3328034 C04230 HMDB10382 LMGP01050018 ASWBNKHCZGQVJV-HSZRJFAPSA-N Gln-Thr-Trp-Pro 8.21790727 530.2479381 0 0 0 0 Lys-Phe-Trp 16.30145721 479.253956 0 0 0 0 Asn-Lys-Trp-Val 10.91585636 545.295861 0 0 0 0 Ala-Leu-Trp-Arg 23.67518418 544.3117871 0 0 0 0 LysoPC(18:1) 4.727053485 521.3482037 0 0 LMGP01050106 HEEMBWYZIJABCR-ZXAYODBVSA-N LysoPC(18:0) 7.790413171 523.3640031 C04230 HMDB10384 LMGP01050026 IHNKQIMGVNPMTC-RUZDIDTESA-N FAD 11.1984375 785.1577167 C00016 HMDB01248 0 VWWQXMAJTJZDQX-UYBVJOGSSA-N Cohibin A 3.725503111 548.4797913 0 HMDB31168 0 GFUJWCRMULHYHE-QOCHGBHMNA-N Dieporeticenin 3.652158356 572.4793447 0 HMDB29792 0 NHZOCAXASXRFNX-JZJYNLBNNA-N PE(32:0) 4.152621535 691.5147768 0 0 0 0 SM(d32:1) 7.756640331 674.5363739 0 0 LMSP03010035 RPTUKVYGSPDHGQ-PSALXKTOSA-N Polyoxyethylene dioleate 3.678158331 590.5265992 0 HMDB32475 0 NKSOSPOXQKNIKJ-CLFAGFIQSA-N PC(30:1) 4.169949961 703.51489 0 0 0 0 SM(d33:1) 7.755001751 688.552145 0 0 LMSP03010037 CGMZWBZSOINWHL-YPDYIYJKSA-N Phaeantharine 13.39738859 631.2813446 C09608 0 0 IWKHGZDMTOKGQP-UHFFFAOYSA-N PE(34:3) 4.109377755 713.4994952 0 HMDB09089 0 LGHHSOARZMNIGJ-DFCPKGTFSA-N SM(d34:2) 7.749311427 700.5520415 0 0 LMSP03010040 QQFVICUNTBNUKN-QQRIYSRRSA-N SM(d34:1) 7.745515904 702.5677783 0 0 LMSP03010042 OQCPQFVKIYWGRP-GWQJGLRPSA-N serinol phosphate 16.28319378 171.029612 0 0 0 0 L-Alanine 14.62594008 89.04768027 C00041 HMDB00161 0 QNAYBMKLOCPYGJ-REOHCLBHSA-N L-Serine 15.67055303 105.0426142 C00065 HMDB00187 0 MTCFGRXMJLQNBG-REOHCLBHSA-N Trp-Trp-Tyr-Tyr 10.49892273 716.2951979 0 0 0 0 PS(34:1) 3.705666665 761.5213027 0 HMDB12367 0 QRWCPZZFGKGUHF-FQGNUJBYSA-N PS(34:0) 3.652254168 763.5364516 0 HMDB12376 0 WZFUPCSEUKNOBF-AARKOHAPSA-N PC(32:1) 4.160755557 731.5466229 C00157 HMDB07872 LMGP01010490 GMJKBBMXRYZKEP-WYRBGLKBSA-N PC(32:0) 4.232408723 733.5617459 0 0 0 NRPOMZRRLOEOKX-KXQOOQHDSA-N PE(36:1) 4.177869815 745.561694 0 HMDB09057 0 LICSIKXBSOVGBP-VEAYGOGPSA-N SM(d36:2) 7.72505528 728.5834577 0 0 LMSP03010048 YTBRKOHFRDWGKO-XZNYDZQTSA-N SM(d36:1) 7.726016671 730.5990133 C00550 HMDB12089 LMSP03010031 XYLWKHKCYHMVMA-RVPJYPCXSA-O PS(36:5) 3.787545808 781.4906976 0 HMDB12403 0 BUZGPRVYXXZJOM-LCWFRSHRSA-N PS(36:3) 3.720541172 785.5209958 0 0 0 MWONMGIZXLAUBR-KSXMTAOISA-M PS(36:2) 3.713996052 787.5367236 0 HMDB12380 0 AGTPCXBHIGMTEU-NREGDSCDSA-N PE(37:3) 5.228403642 755.5468586 0 0 LMGP02010581 KNXNUVFASKOXOW-SYGIZULESA-N 1-(9Z-hexadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine 5.350345212 757.5622728 0 0 LMGP01010688 0 PS(36:0) 3.653212978 791.5672205 0 HMDB12378 0 TZCPCKNHXULUIY-RGULYWFUSA-N PC(34:1) 4.17937955 759.5778472 0 0 0 0 PE(38:2) 4.11266864 771.5775101 0 HMDB09000 0 WYDGEVICLIVPEG-JMMITYAOSA-N PC(35:1) 5.107280114 773.5934739 0 0 LMGP01011450 PPZQIKKCINYMLI-RCENZVMYSA-N SM(d38:2) 7.684210332 756.6151564 0 0 LMSP03010058 KPTCFDRXDCXXSG-GKAOGSCXSA-N SM(d38:1) 7.695199981 758.6305871 C00550 HMDB12102 LMSP03010005 AADLTHQNYQJHQV-SVLGDMRNSA-O PS(38:4) 3.757002355 811.5363899 0 HMDB10165 0 IULWELDCBXQXED-DWOSIAKHSA-N PS(38:3) 3.641639614 813.5516394 0 HMDB12422 0 HSHHRUKTYXRZMP-FXYHNKMMSA-N PC(36:4) 4.079425397 781.5623539 0 HMDB08106 0 KATPUHPZOZWFBR-ZBFGQIGBSA-N PS(38:2) 3.633989604 815.5664432 0 0 0 YEKGDVVXEDFZAD-MSHCTOOZSA-N PC(36:3) 4.073425413 783.5776613 0 HMDB07981 0 SRIGHEHXEGELQJ-YYQUKWHJSA-N PC(36:2) 4.133398425 785.5932932 0 HMDB08070 0 XUCDYRWWRZBNCQ-BHOZFUPKSA-N PE(39:1) 4.209597709 787.6085889 0 0 LMGP02010558 BFSQUORFEZERPH-NYJULOOZSA-N PE(40:4) 4.836007245 795.5763621 0 HMDB09204 0 QCCKXFCODQEYIW-CEGLHCBSSA-N [PI(36:0) 3.805908346 879.5838347 0 0 LMGP06010002 BNQXGMKDXNGGJW-ORROODQUSA-N SM(d40:2) 7.686509843 784.6462901 0 0 LMSP03010071 FOULCGVQZYQEQM-DNXGLLHMSA-N SM(d40:1) 7.682360586 786.6616751 C00550 HMDB12103 LMSP03010006 FJJANLYCZUNFSE-TWKUQIQBSA-O PS(40:5) 3.742278409 837.5512325 0 0 0 0 PS(40:4) 3.640671889 839.5673839 0 0 0 WRMIIYGKZNZHOI-ZAMPDNBRSA-N PE(41:5) 5.526554389 807.5778972 0 0 LMGP02010986 FAJWNIXXCUMDAS-JWXPWAJASA-N PS(40:3) 3.625426054 841.5824999 0 0 0 ZODBEZOLKCTFQD-MEDYRYPSSA-N PC(38:4) 4.057866629 809.5923282 0 0 0 0 SM(d41:2) 7.67427742 798.6620237 0 HMDB11696 0 POQOEIGODOXWFL-HIMVLHDZSA-O SM(d41:1) 7.659781069 800.6771976 0 0 LMSP03010076 LQSSZIQDYCHSLD-NMIJJABPSA-N SM(d42:3) 7.666871204 810.661976 0 0 LMSP03010080 TXFLWJQVQCDUDZ-BRUGZULGSA-N SM(d42:2) 7.675264393 812.6776793 C00550 HMDB12107 LMSP03010007 WKZHECFHXLTOLJ-QYKFWSDSSA-O SM(d42:1) 7.659293967 814.6920634 C00550 HMDB12095 0 XZBDYCJQWJNNJB-CFLZVKAOSA-O PC(40:6) 3.995768603 833.5935881 0 HMDB08057 0 FAUYAENFVCNTAL-PFFNLMTBSA-N SM(d43:2) 7.6191519 826.6935692 0 0 LMSP03010082 MFOZKYNROBQPRM-VKGJADIPSA-N SM(d44:2) 7.571885949 840.7089052 0 HMDB13461 LMSP03010009 YXEXWUZHFGYOHJ-UOJCCMJYSA-N SM(d44:1) 7.545838872 842.723087 C00550 HMDB11698 LMSP03010010 VRAWSAPVSSLIRI-MVUJCARGSA-O 3-Butynoate 14.26388598 84.02106994 C06144 0 0 KKAHGSQLSTUDAV-UHFFFAOYSA-N L-Asparagine 15.20804235 132.0534892 C00152 HMDB00168 0 DCXYFEDJOCDNAF-REOHCLBHSA-N Creatine 14.56157874 131.0693931 C00300 HMDB00064 0 CVSVTCORWBXHQV-UHFFFAOYSA-N 4-Aminobutanal 10.49476818 87.06828115 C00555 HMDB01080 0 DZQLQEYLEYWJIB-UHFFFAOYSA-N 4-Aminobutanoate 15.40278704 103.0633286 C00334 HMDB00112 LMFA01100039 BTCSSZJGUNDROE-UHFFFAOYSA-N Methylcysteine 12.96582915 135.0354177 0 HMDB02108 0 IDIDJDIHTAOVLG-VKHMYHEASA-N L-Threonine 14.39713408 119.0582539 C00188 HMDB00167 0 AYFVYJQAPQTCCC-GBXIJSLDSA-N PS(52:0) 3.74570624 1027.781859 0 0 LMGP03010041 DMBATYOPPCIICJ-YWPJBLNKSA-N xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 10.46460089 98.08435421 0 HMDB37787 0 DIHAURBCYGTGCV-UHFFFAOYNA-N L-Glutamine 14.98637182 146.0690979 C00064 HMDB00641 0 ZDXPYRJPNDTMRX-VKHMYHEASA-N Piperidine 11.16769622 85.08910947 C01746 HMDB34301 0 NQRYJNQNLNOLGT-UHFFFAOYSA-N L-Valine 12.45158941 117.078964 C00183 HMDB00883 0 KZSNJWFQEVHDMF-BYPYZUCNSA-N L-Methionine 11.53290071 149.0510854 C00073 HMDB00696 0 FFEARJCKVFRZRR-BYPYZUCNSA-N L-Methionine S-oxide 13.32013601 165.0462308 C02989 HMDB02005 0 QEFRNWWLZKMPFJ-YGVKFDHGSA-N L-Ornithine 22.01759866 132.0898971 C00077 HMDB00214 0 AHLPHDHHMVZTML-BYPYZUCNSA-N Phosphinothricin 16.11436456 181.0504261 C05042 0 0 IAJOBQBIJHVGMQ-UHFFFAOYSA-N Choline 19.6824166 103.0997027 C00114 HMDB00097 0 OEYIOHPDSNJKLS-UHFFFAOYSA-N D-Ribitol 5-phosphate 27.26340147 232.0349945 C01068 0 0 VJDOAZKNBQCAGE-LMVFSUKVSA-N Choline phosphate 14.85282944 183.0660246 C00588 HMDB01565 0 YHHSONZFOIEMCP-UHFFFAOYSA-O Hypoxanthine 10.14813649 136.0385213 C00262 HMDB00157 0 FDGQSTZJBFJUBT-UHFFFAOYSA-N Furfural 15.04813056 96.02122494 C14279 HMDB32914 0 HYBBIBNJHNGZAN-UHFFFAOYSA-N Adenine 9.631446383 135.0543599 C00147 HMDB00034 0 GFFGJBXGBJISGV-UHFFFAOYSA-N Guanine 12.26114299 151.0494347 C00242 HMDB00132 0 UYTPUPDQBNUYGX-UHFFFAOYSA-N 5-methyl-barbiturate 12.35198746 142.0378727 C05281 0 0 GOMAEJQBTWAPAN-UHFFFAOYSA-N [FA (5:2)] 2,4-pentadienoic acid 13.86355683 98.03671476 0 0 LMFA01030099 SDVVLIIVFBKBMG-ONEGZZNKSA-N Brunfelsamidine 12.82405008 109.0641768 C10133 0 0 XVEVWOAHSYZRQE-UHFFFAOYSA-N 5,6-Dihydrothymine 14.65797355 128.0586025 C00906 HMDB00079 0 NBAKTGXDIBVZOO-UHFFFAOYSA-N N-Carbamoyl-L-aspartate 16.35199263 176.0432332 C00438 HMDB00828 0 HLKXYZVTANABHZ-REOHCLBHSA-N L-Proline 12.72516285 115.0633254 C00148 HMDB00162 0 ONIBWKKTOPOVIA-BYPYZUCNSA-N L-Glutamate 5-semialdehyde 14.34969621 131.0582567 C01165 HMDB02104 0 KABXUUFDPUOJMW-BYPYZUCNSA-N L-Glutamate 14.41955673 147.0531214 C00025 HMDB00148 0 WHUUTDBJXJRKMK-VKHMYHEASA-N 5-Guanidino-2-oxopentanoate 14.12539765 173.0800366 C03771 HMDB04225 0 ARBHXJXXVVHMET-UHFFFAOYSA-N L-Pipecolate 12.3833909 129.0789899 C00408 HMDB00716 0 HXEACLLIILLPRG-YFKPBYRVSA-N O-Acetyl-L-homoserine 11.10979545 161.0688332 C01077 0 0 FCXZBWSIAGGPCB-YFKPBYRVSA-N L-Lysine 1,6-lactam 13.23983783 128.094956 C02837 0 0 BOWUOGIPSRVRSJ-YFKPBYRVSA-N dehydrolysine 28.36959867 144.0898783 0 0 0 0 L-Cystine 16.14334031 240.0238023 C00491 HMDB00192 0 LEVWYRKDKASIDU-UHFFFAOYSA-N L-Citrulline 15.81319922 175.0956946 C00327 HMDB00904 0 RHGKLRLOHDJJDR-BYPYZUCNSA-N L-Leucine 10.87615985 131.0946243 C00123 HMDB00687 0 ROHFNLRQFUQHCH-YFKPBYRVSA-N ε-aminocaproamide 18.8915986 130.1106426 0 0 0 0 L-Lysine 22.69258349 146.1054822 C00047 HMDB00182 0 KDXKERNSBIXSRK-YFKPBYRVSA-N L-Arginine 23.68840138 174.1116275 C00062 HMDB00517 0 ODKSFYDXXFIFQN-BYPYZUCNSA-N D-Glucosamine 6-phosphate 16.69505107 259.0458902 C00352 HMDB01254 0 XHMJOUIAFHJHBW-IVMDWMLBSA-N Mannitol 13.86457274 182.0790564 C00392 HMDB00765 0 FBPFZTCFMRRESA-UHFFFAOYSA-N Nicotinate 7.863527184 123.0320316 C00253 HMDB01488 0 PVNIIMVLHYAWGP-UHFFFAOYSA-N Nicotinamide 7.878018951 122.0479811 C00153 HMDB01406 0 DFPAKSUCGFBDDF-UHFFFAOYSA-N 2,3-Dimethylmaleate 14.27117569 144.0422269 C00922 HMDB36232 0 CGBYBGVMDAPUIH-ARJAWSKDSA-N L-Histidine 14.6938735 155.0694976 C00135 HMDB00177 0 HNDVDQJCIGZPNO-YFKPBYRVSA-N N-Acetyl-L-glutamate 13.81852595 189.0637784 C00624 HMDB01138 0 RFMMMVDNIPUKGG-YFKPBYRVSA-N L-beta-aspartyl-L-alanine 14.4301765 204.0745861 0 HMDB11162 0 ARSVRKCVNFIICJ-UHFFFAOYSA-N Ala-Asn 12.85257397 203.0906946 0 0 0 0 Asn-Ser 13.44847806 219.0855358 0 0 0 0 α-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 16.00766258 272.0298267 0 0 0 0 meso-2,6-Diaminoheptanedioate 22.68367556 190.0952112 C00680 0 0 GMKMEZVLHJARHF-SYDPRGILSA-N L-Djenkolic acid 16.03368412 254.0393913 C08275 0 0 JMQMNWIBUCGUDO-WHFBIAKZSA-N N-hydroxy DAP 11.89352601 206.0902098 0 0 0 YCDSWADGJKMVHC-UHFFFAOYSA-M 4-Trimethylammoniobutanoate 13.27555154 145.1103344 C01181 HMDB01161 0 JHPNVNIEXXLNTR-UHFFFAOYSA-O L-Carnitine 13.19886285 161.105225 C00487 HMDB00062 0 PHIQHXFUZVPYII-UHFFFAOYSA-O N-Acetylcadaverine 11.07541282 144.1262569 0 HMDB02284 0 RMOIHHAKNOFHOE-UHFFFAOYSA-N N6-Methyl-L-lysine 22.14010417 160.1209564 C02728 HMDB02038 0 PQNASZJZHFPQLE-LURJTMIESA-N Homoarginine 22.33261387 188.1273812 C01924 HMDB00670 0 QUOGESRFPZDMMT-YFKPBYRVSA-N N-Methylnicotinate 16.54315153 137.0476658 C01004 HMDB00875 0 WWNNZCOKKKDOPX-UHFFFAOYSA-N Pyridoxine 8.203448509 169.0739199 C00314 HMDB00239 0 LXNHXLLTXMVWPM-UHFFFAOYSA-N L-beta-aspartyl-L-asparticacid 17.0508021 248.0644242 0 HMDB11163 0 KXAWLANLJYMEGB-UHFFFAOYSA-N Histidinyl-Glycine 13.50132044 212.091248 0 HMDB28885 0 LYCVKHSJGDMDLM-UHFFFAOYSA-N Asn-Asp 15.51028531 247.0804653 0 0 0 0 N2-Acetyl-L-aminoadipate 12.0973341 203.0795182 C12986 0 0 FTTGAAZKBNZDCZ-LURJTMIESA-N O-Succinyl-L-homoserine 13.53740412 219.074298 C01118 0 0 GNISQJGXJIDKDJ-YFKPBYRVSA-N Ala-Pro 11.3872129 186.1004853 0 0 0 WPWUFUBLGADILS-WDSKDSINSA-N Proclavaminic acid 12.7067244 202.09528 C06658 0 0 NMCINKPVAOXDJH-VDTYLAMSSA-N gamma-L-Glutamyl-D-alanine 14.48890006 218.0904139 C03738 HMDB06248 0 WQXXXVRAFAKQJM-UHNVWZDZSA-N gamma-L-Glutamyl-L-cysteine 13.9007906 250.0622857 C00669 HMDB01049 0 RITKHVBHSGLULN-WHFBIAKZSA-N L-beta-aspartyl-L-threonine 15.44105404 234.085203 0 HMDB11169 0 XPMVVZFGFJOFSL-UHFFFAOYSA-N Asn-Asn 13.66872183 246.0965859 0 0 0 0 N6-Acetyl-L-lysine 7.900391642 188.1160128 C02727 HMDB00206 0 DTERQYGMUDWYAZ-ZETCQYMHSA-N N6-Acetyl-N6-hydroxy-L-lysine 17.83233325 204.111036 C03955 0 0 YXKGOSZASIKYPU-ZETCQYMHSA-N 3-[4-amino-3-hydroxybutyl]-hydroxy-carbamoyl-propanoate 11.0788009 220.1058941 0 0 0 0 Lys-Gly 16.73403123 203.1270246 0 0 0 0 Gly-Arg 16.9318126 231.1332444 0 0 0 0 Methacholine 13.27793336 159.1259644 C07471 HMDB15654 0 NZWOPGCLSHLLPA-UHFFFAOYSA-N Ne,Ne dimethyllysine 21.20177445 174.136815 C05545 HMDB13287 0 0 Arg-OEt 21.24259633 202.1430071 C01404 0 0 AKGWUHIOEVNNPC-LURJTMIESA-N N-Gluconyl ethanolamine phosphate 14.62800318 319.0669934 0 HMDB32294 0 JNXDTQSHHDGYGF-JRTVQGFMSA-N sn-glycero-3-Phosphocholine 14.27728715 257.1027406 C00670 HMDB00086 0 SUHOQUVVVLNYQR-MRVPVSSYSA-O Indole 11.59253856 117.0577614 C00463 HMDB00738 0 SIKJAQJRHWYJAI-UHFFFAOYSA-N Pyridoxal 8.131401647 167.0581924 C00250 HMDB01545 0 RADKZDMFGJYCBB-UHFFFAOYSA-N L-Phenylalanine 10.21558634 165.0790133 C00079 HMDB00159 0 COLNVLDHVKWLRT-QMMMGPOBSA-N L-Tyrosine 12.89651438 181.0739403 C00082 HMDB00158 0 OUYCCCASQSFEME-QMMMGPOBSA-N 5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 12.31956673 229.058688 C04797 0 LMFA01170073 OAPFPZKGGMKELA-WEBQFGJISA-N Temurin 9.512073898 224.0908029 0 HMDB04328 0 QGDOQULISIQFHQ-UHFFFAOYSA-N Cytidine 11.8565692 243.0855597 C00475 HMDB00089 0 UHDGCWIWMRVCDJ-XVFCMESISA-N N-Succinyl-L-glutamate 12.33145313 247.068888 C05931 0 0 JCNBNOQGFSXOML-YFKPBYRVSA-N Aspartyl-L-proline 15.17540207 230.0900908 0 HMDB02335 0 UKGGPJNBONZZCM-WDSKDSINSA-N 5-6-Dihydrouridine 13.5288969 246.0851546 0 HMDB00497 0 ZPTBLXKRQACLCR-XVFCMESISA-N L-beta-aspartyl-L-glutamicacid 16.98629169 262.0801569 0 HMDB11164 0 DBMVITQDGVMXEY-UHFFFAOYSA-N CMP 15.60135523 323.0518662 C00055 HMDB00095 0 IERHLVCPSMICTF-XVFCMESISA-N (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin 11.89056765 226.1066001 C06486 HMDB12482 0 0 (S,S)-Np-Histidinylalanine 12.22385635 242.1015958 0 HMDB40249 0 MYLPOAPVPIJSGR-UHFFFAOYNA-N CDP 16.68059699 403.0177761 C00112 HMDB01546 0 ZWIADYZPOWUWEW-XVFCMESISA-N Ergothioneine 14.67410011 229.0882637 C05570 HMDB03045 0 SSISHJJTAXXQAX-ZETCQYMHSA-O Asn-Pro 13.12046766 229.1062323 0 0 0 0 Aspartyl-Glutamine 11.46717815 261.0960825 0 HMDB28751 0 GSMPSRPMQQDRIB-UHFFFAOYSA-N Asp-Gly-Ser 15.27110519 277.091238 0 0 0 0 gamma-Glutamyl-gamma-aminobutyraldehyde 11.43226286 216.1109704 C15700 0 0 JZNLEPLZUABCSQ-ZETCQYMHSA-N N-Acetylcystathionine 12.88204479 264.0779498 0 HMDB02381 0 QWACVTVBTRSCRL-PKPIPKONSA-N gamma-Glutamyl-Se-methylselenocysteine 16.00959892 312.0219727 C05695 HMDB10716 0 IEFQLTYCECVOLL-UHFFFAOYSA-N Glu-Thr 14.54306671 248.1007709 0 0 0 0 Ala-Asn-Gly 13.46026577 260.1122343 0 0 0 0 Ala-Ala-Ser 11.86878325 247.1166653 0 0 0 0 O-Acetylcarnitine 11.00022125 203.1158326 C02571 HMDB00201 0 RDHQFKQIGNGIED-MRVPVSSYSA-O Muramic acid 14.28208434 251.1005422 C06470 HMDB03254 0 MSFSPUZXLOGKHJ-PGYHGBPZSA-N N2-(D-1-Carboxyethyl)-L-lysine 17.08520832 218.1266678 C04020 0 0 ZZYYVZYAZCMNPG-RQJHMYQMSA-N 2,6-Diamino-7-hydroxy-azelaic acid 16.40278015 234.1213662 C12025 0 0 XMYUTJGBCFJNFF-UHFFFAOYSA-N N2-(D-1-Carboxyethyl)-L-arginine 14.07718328 246.1325439 C04137 0 0 IMXSCCDUAFEIOE-GDVGLLTNSA-N Lys-Ser 16.57148623 233.137499 0 0 0 0 N6,N6,N6-Trimethyl-L-lysine 21.47587514 188.1524976 C03793 HMDB01325 0 MXNRLFUSFKVQSK-QMMMGPOBSA-N METABOLITES_END #END