#METABOLOMICS WORKBENCH Ghizal_20251012_212707 DATATRACK_ID:6556 STUDY_ID:ST004290 ANALYSIS_ID:AN007134 PROJECT_ID:PR002709 VERSION 1 CREATED_ON October 14, 2025, 3:19 pm #PROJECT PR:PROJECT_TITLE Deconvolution of the on-target activity of plasmepsin V peptidomimetics in P. PR:PROJECT_TITLE falciparum parasites PR:PROJECT_SUMMARY Plasmepsin V (PMV), an essential aspartyl protease, plays a critical role during PR:PROJECT_SUMMARY the asexual blood stage of infection of Plasmodium by enabling the export of PR:PROJECT_SUMMARY parasite proteins into the host red blood cell. This export is vital for PR:PROJECT_SUMMARY parasite survival and pathogenesis, making PMV an attractive target for PR:PROJECT_SUMMARY antimalarial drug development. Peptidomimetic inhibitors designed to mimic the PR:PROJECT_SUMMARY natural substrate of PMV have demonstrated potent parasite-killing activity by PR:PROJECT_SUMMARY blocking protein export. While these compounds have been instrumental in PR:PROJECT_SUMMARY validating PMV as a bona fide antimalarial target, inconsistencies between their PR:PROJECT_SUMMARY biochemical potency and cellular activity have raised questions regarding their PR:PROJECT_SUMMARY precise mechanism of action. In this study, we employed chemoproteomic PR:PROJECT_SUMMARY approaches, including solvent induced protein precipitation and intact-cell PR:PROJECT_SUMMARY thermal profiling, to demonstrate PMV target engagement by the peptidomimetics. PR:PROJECT_SUMMARY To further support these findings, we generated parasite lines exhibiting PR:PROJECT_SUMMARY reduced sensitivity to peptidomimetics. Through whole-genome sequencing of these PR:PROJECT_SUMMARY parasite lines, a single nucleotide variant within the pmv gene was revealed. PR:PROJECT_SUMMARY This mutation was later validated using reverse genetics, confirming its role in PR:PROJECT_SUMMARY mediating resistance. Together, these data provide strong evidence that the PR:PROJECT_SUMMARY peptidomimetics exert their antimalarial activity by directly targeting PMV. PR:PROJECT_SUMMARY These findings further support the potential of PMV as a validated and promising PR:PROJECT_SUMMARY target for future antimalarial drug development. 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 Metabolomics characterisation of Plasmodium falciparum response to plasmepsin V ST:STUDY_TITLE peptidomimetic inhibitors - 5 hour treatment ST:STUDY_SUMMARY 3D7 Plasmodium falciparum parasites were treated with plasmepsin V peptidometics ST:STUDY_SUMMARY (5h) to check for pertrubation of metabolism. Following treatment, parasites ST:STUDY_SUMMARY were harvested and metabolism analysed. It was observed that following 5 h ST:STUDY_SUMMARY incubation, parasites changed their peptide signature and was concluded that ST:STUDY_SUMMARY these inhibitors may perturb peptide metabolism. 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 - P_E23_I_024_1_1_a Sample source:iRBC | factor:WEHI-024 RAW_FILE_NAME(ssample_name)=P_E23_I_024_1_1_a; treatment=WEHI-024-0.9uM-5h_1 SUBJECT_SAMPLE_FACTORS - P_E23_I_024_1_2_b Sample source:iRBC | factor:WEHI-024 RAW_FILE_NAME(ssample_name)=P_E23_I_024_1_2_b; treatment=WEHI-024-0.9uM-5h_2 SUBJECT_SAMPLE_FACTORS - P_E23_I_024_2_c Sample source:iRBC | factor:WEHI-024 RAW_FILE_NAME(ssample_name)=P_E23_I_024_2_c; treatment=WEHI-024-0.9uM-5h_3 SUBJECT_SAMPLE_FACTORS - P_E23_I_024_3_1_d Sample source:iRBC | factor:WEHI-024 RAW_FILE_NAME(ssample_name)=P_E23_I_024_3_1_d; treatment=WEHI-024-0.9uM-5h_4 SUBJECT_SAMPLE_FACTORS - P_E23_I_024_3_2_e Sample source:iRBC | factor:WEHI-024 RAW_FILE_NAME(ssample_name)=P_E23_I_024_3_2_e; treatment=WEHI-024-0.9uM-5h_5 SUBJECT_SAMPLE_FACTORS - P_E23_I_024_3_3_f Sample source:iRBC | factor:WEHI-024 RAW_FILE_NAME(ssample_name)=P_E23_I_024_3_3_f; treatment=WEHI-024-0.9uM-5h_6 SUBJECT_SAMPLE_FACTORS - P_E23_I_024_3_4_g Sample source:iRBC | factor:WEHI-024 RAW_FILE_NAME(ssample_name)=P_E23_I_024_3_4_g; treatment=WEHI-024-0.9uM-5h_7 SUBJECT_SAMPLE_FACTORS - P_E23_I_024_3_5_h Sample source:iRBC | factor:WEHI-024 RAW_FILE_NAME(ssample_name)=P_E23_I_024_3_5_h; treatment=WEHI-024-0.9uM-5h_8 SUBJECT_SAMPLE_FACTORS - P_E23_I_601_1_1_a Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(ssample_name)=P_E23_I_601_1_1_a; treatment=WEHI-601-0.9uM-5h_1 SUBJECT_SAMPLE_FACTORS - P_E23_I_601_1_2_b Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(ssample_name)=P_E23_I_601_1_2_b; treatment=WEHI-601-0.9uM-5h_2 SUBJECT_SAMPLE_FACTORS - P_E23_I_601_2_c Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(ssample_name)=P_E23_I_601_2_c; treatment=WEHI-601-0.9uM-5h_3 SUBJECT_SAMPLE_FACTORS - P_E23_I_601_3_1_d Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(ssample_name)=P_E23_I_601_3_1_d; treatment=WEHI-601-0.9uM-5h_4 SUBJECT_SAMPLE_FACTORS - P_E23_I_601_3_2_e Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(ssample_name)=P_E23_I_601_3_2_e; treatment=WEHI-601-0.9uM-5h_5 SUBJECT_SAMPLE_FACTORS - P_E23_I_601_3_3_f Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(ssample_name)=P_E23_I_601_3_3_f; treatment=WEHI-601-0.9uM-5h_6 SUBJECT_SAMPLE_FACTORS - P_E23_I_601_3_4_g Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(ssample_name)=P_E23_I_601_3_4_g; treatment=WEHI-601-0.9uM-5h_7 SUBJECT_SAMPLE_FACTORS - P_E23_I_601_3_5_h Sample source:iRBC | factor:WEHI-601 RAW_FILE_NAME(ssample_name)=P_E23_I_601_3_5_h; treatment=WEHI-601-0.9uM-5h_8 SUBJECT_SAMPLE_FACTORS - P_E23_I_DMSO_1_1_a Sample source:iRBC | factor:DMSO RAW_FILE_NAME(ssample_name)=P_E23_I_DMSO_1_1_a; treatment=DMSO-1 SUBJECT_SAMPLE_FACTORS - P_E23_I_DMSO_1_2_b Sample source:iRBC | factor:DMSO RAW_FILE_NAME(ssample_name)=P_E23_I_DMSO_1_2_b; treatment=DMSO-2 SUBJECT_SAMPLE_FACTORS - P_E23_I_DMSO_2_c Sample source:iRBC | factor:DMSO RAW_FILE_NAME(ssample_name)=P_E23_I_DMSO_2_c; treatment=DMSO-3 SUBJECT_SAMPLE_FACTORS - P_E23_I_DMSO_3_1_d Sample source:iRBC | factor:DMSO RAW_FILE_NAME(ssample_name)=P_E23_I_DMSO_3_1_d; treatment=DMSO-4 SUBJECT_SAMPLE_FACTORS - P_E23_I_DMSO_3_2_e Sample source:iRBC | factor:DMSO RAW_FILE_NAME(ssample_name)=P_E23_I_DMSO_3_2_e; treatment=DMSO-5 SUBJECT_SAMPLE_FACTORS - P_E23_I_DMSO_3_3_f Sample source:iRBC | factor:DMSO RAW_FILE_NAME(ssample_name)=P_E23_I_DMSO_3_3_f; treatment=DMSO-6 SUBJECT_SAMPLE_FACTORS - P_E23_I_DMSO_3_4_g Sample source:iRBC | factor:DMSO RAW_FILE_NAME(ssample_name)=P_E23_I_DMSO_3_4_g; treatment=DMSO-7 SUBJECT_SAMPLE_FACTORS - P_E23_I_DMSO_3_5_h Sample source:iRBC | factor:DMSO RAW_FILE_NAME(ssample_name)=P_E23_I_DMSO_3_5_h; treatment=DMSO-8 #COLLECTION CO:COLLECTION_SUMMARY Pf3D7 Plasmodium falciparum infected red blood cells (iRBCs) were grown in RPMI CO:COLLECTION_SUMMARY medium containing hypoxanthine and 0.5% (wt/vol) Albumax (Gibco). For the 5-h CO:COLLECTION_SUMMARY treatment, parasites were synchronised by double 5% (wt/vol) sorbitol lysis, 14 CO:COLLECTION_SUMMARY h apart and cultured for a further 52 h to ensure the experiment was performed CO:COLLECTION_SUMMARY on asexual early-trophozoite stage cultures ∼22-24 hpi. CO:SAMPLE_TYPE Blood (whole) #TREATMENT TR:TREATMENT_SUMMARY Parasites were adjusted to 6% parasitaemia and treated with (Walter and Eliza TR:TREATMENT_SUMMARY Hall Institute) WEHI-601 or WEHI-024 (0.9 µM) for 5 h. Following the treatment TR:TREATMENT_SUMMARY duration, parasites were harvested using magnet separation to achieve enriched TR:TREATMENT_SUMMARY trophozoite samples (>80% parasitaemia). Untreated controls contained equivalent TR:TREATMENT_SUMMARY amounts of dimethyl sulfoxide (DMSO; as a vehicle). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY After drug treatments, metabolites of infected RBCs (iRBCs) were collected as SP:SAMPLEPREP_SUMMARY previously described (doi: 10.1128/AAC.01226-16), with minor modifications. SP:SAMPLEPREP_SUMMARY Metabolites of iRBCs in the 5 h treatments were extracted with of methanol, SP:SAMPLEPREP_SUMMARY respectively. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Metabolite analysis was performed by liquid chromatography-mass spectrometry CH:CHROMATOGRAPHY_SUMMARY LC-MS using hydrophilic interaction liquid chromatography (HILIC) and CH:CHROMATOGRAPHY_SUMMARY high-resolution (Q-Exactive Orbitrap, Thermo Fisher) MS. Briefly, samples (10 CH:CHROMATOGRAPHY_SUMMARY μL) were injected onto a Dionex RSLC U3000 LC system (Thermo) fitted with a CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC column (5 μm particle size, 4.6 by 150 mm; Merck) and 20 mM ammonium CH:CHROMATOGRAPHY_SUMMARY carbonate (A) and acetonitrile (B) were used as the mobile phases. A 30 min CH:CHROMATOGRAPHY_SUMMARY gradient starting from 80% B to 50% B over 15 mins, followed by washing at 5% B CH:CHROMATOGRAPHY_SUMMARY for 3 mins and re-equilibration at 80% B, was used. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS 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 A 30 min gradient starting from 80% B to 50% B over 15 mins, followed by washing CH:FLOW_GRADIENT at 5% B for 3 mins and re-equilibration at 80% B, was used. CH:FLOW_RATE 0.35 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 NEGATIVE MS:MS_COMMENTS MS with a heated electrospray source operating in positive and negative modes MS:MS_COMMENTS (rapid switching) and a mass resolution of 35,000 from m/z 85 to 1275. Sample MS:MS_COMMENTS injections within the experiment were randomized to avoid any impact of MS:MS_COMMENTS systematic instrument drift on metabolite signals. Retention times for ∼350 MS:MS_COMMENTS authentic standards were checked manually to aid metabolite identification. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalised ion counts MS_METABOLITE_DATA_START Samples P_E23_I_024_1_1_a P_E23_I_024_1_2_b P_E23_I_024_2_c P_E23_I_024_3_1_d P_E23_I_024_3_2_e P_E23_I_024_3_3_f P_E23_I_024_3_4_g P_E23_I_024_3_5_h P_E23_I_601_1_1_a P_E23_I_601_1_2_b P_E23_I_601_2_c P_E23_I_601_3_1_d P_E23_I_601_3_2_e P_E23_I_601_3_3_f P_E23_I_601_3_4_g P_E23_I_601_3_5_h P_E23_I_DMSO_1_1_a P_E23_I_DMSO_1_2_b P_E23_I_DMSO_2_c P_E23_I_DMSO_3_1_d P_E23_I_DMSO_3_2_e P_E23_I_DMSO_3_3_f P_E23_I_DMSO_3_4_g P_E23_I_DMSO_3_5_h Factors Sample source:iRBC | factor:WEHI-024 Sample source:iRBC | factor:WEHI-024 Sample source:iRBC | factor:WEHI-024 Sample source:iRBC | factor:WEHI-024 Sample source:iRBC | factor:WEHI-024 Sample source:iRBC | factor:WEHI-024 Sample source:iRBC | factor:WEHI-024 Sample source:iRBC | factor:WEHI-024 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:WEHI-601 Sample source:iRBC | factor:DMSO Sample source:iRBC | factor:DMSO Sample source:iRBC | factor:DMSO Sample source:iRBC | factor:DMSO Sample source:iRBC | factor:DMSO Sample source:iRBC | factor:DMSO Sample source:iRBC | factor:DMSO Sample source:iRBC | factor:DMSO PS(12:0/15:1) 133577 138435 0 0 0 0 0 0 239190 226265 543631 253775 315604 322131 230986 248158 0 0 0 0 0 0 0 0 Hydantoin-5-propionic acid 466943 462016 222946 116191 110771 113358 101090 116808 458073 350788 475723 85601 110113 97229 96593 87491 230440 270858 274100 49701 44397 49167 54275 44859 diazaborine 1924794 2064116 2149668 1708400 2092834 3586325 3032859 4593728 1196364 2040392 5408642 2467049 2541624 1296384 5615076 2192546 2278396 1296073 2073320 1364989 1725175 1533508 1606829 1574921 Dihydrozeatin-O-glucoside 1278721 1250647 805522 433384 391642 347898 352048 397380 1332884 993819 1533572 319534 432152 399196 335891 329193 691571 745909 1090389 188940 169452 177311 177134 157569 Fructose 2,6-bisphosphate 106342 107540 91392 49605 38059 39125 56112 35136 137000 109108 215936 41548 64156 81284 43647 52778 66293 71615 163525 45044 36260 43041 31578 34511 methanofuran biosynththesis intermediate MF3 547717 541241 494796 262330 252892 268297 229980 260578 567114 578700 1525630 284579 409745 322622 292690 299252 327273 359255 963450 289360 258990 258115 256414 275234 Isoleucyl-Threonine 726283 493929 608459 484395 410112 300188 385153 325143 587404 600635 390384 368687 691417 463476 329939 385158 255825 177128 998266 358980 276559 214612 147613 250575 potassium dihydrogen phosphate 302627 288249 289267 230260 188220 212013 222451 143002 279835 309092 866360 616159 223245 201093 197686 128372 300625 258882 594519 242584 237007 186456 154517 150628 N-Acetyl-D-glucosaminate 42590 36821 101632 35572 41868 30242 28923 22844 40203 38610 189783 36361 59965 51206 37450 36455 29564 41208 123091 39132 34042 35229 35551 31806 Histidine 542167 558584 224131 443703 460301 477373 194554 411158 154806 249273 926679 465040 468010 275083 371996 341972 160317 418402 415434 415659 312993 275880 299903 248731 erythronate 606691 490239 583097 297798 283999 266168 260884 281385 645193 400219 1453362 330003 423466 395463 325876 327426 448300 520532 789135 362515 352966 325558 328366 320282 Phosphoenolpyruvic acid 322387 343931 237100 70460 60944 86036 290449 81568 408716 306765 112673 99235 84303 176986 60731 169144 261690 300504 257106 64571 56309 96636 42807 65779 selenium dioxide 921665 961322 962686 642125 506347 577063 903800 392322 1029079 886802 1385799 866822 546042 778734 467057 568759 897116 886360 1220183 545575 572600 556921 333448 389252 Cer(d18:0/22:1) 291787 236314 237493 238843 209029 236181 192917 241099 192880 242385 348719 206171 236490 238514 209542 174692 213282 211931 86246 208879 227703 211581 204636 190960 ADP 222932 249584 153978 32546 33438 26752 78086 29355 251054 196961 156235 48014 38237 73006 36516 65152 174074 190323 256550 26942 20777 28310 19171 25226 N-Acetyl-L-methionine 1470330 1064172 670512 1225843 1038160 786531 963904 986475 1454308 762881 1542828 1095566 1240794 980916 791039 1118660 681764 1096112 1166356 905513 1016918 981086 1110550 827590 Ile/Lys/Gln/Tyr 436874 409751 456210 242761 210868 172975 338434 169526 493771 359319 219525 179666 220592 329315 153399 256127 301179 291201 460955 191918 182367 217768 136518 150759 2-Hydroxy-3-(phosphonatooxy)propanoate 473578 543288 418476 106517 90147 112136 553621 100565 694208 441997 196774 130406 126543 299890 95668 269606 347500 445457 684932 110646 88404 145365 68117 95329 Decitabine 75071 83873 61557 58989 63359 63517 74969 56161 100587 80274 82685 55163 66667 81948 53464 65796 51997 69860 153552 53033 53797 42606 46915 48330 Ala/Lys/Ala/Ala 419687 355601 309112 102387 100056 88829 101193 99591 392446 266949 348577 53888 83128 114151 69870 78135 194969 217480 602025 41916 46937 52288 52184 45477 Succinic acid 644442 579410 164299 157779 156503 154712 183964 146804 681731 560823 442468 154826 145239 141389 119800 138654 557911 534043 392787 123979 121543 120267 129823 144667 DeHA 90400 84811 63560 28567 22258 26148 24371 26243 108399 76290 100223 28922 29320 31610 23342 30436 82757 97648 87777 26899 21087 25693 18639 21860 FA oxo(16:0) 133800 183189 179313 41105 110638 113221 132287 77135 161362 171590 197837 124021 90407 106597 255753 103166 162235 176863 206934 113364 57284 110089 106065 156727 PE(14:0/18:0) 135273 116606 185430 145693 135529 135445 132976 117402 162736 125733 137586 117684 121687 118850 112371 121601 129371 139323 0 143199 110777 135300 125638 134234 Orotic acid 1637145 1183481 688868 524265 553226 313014 420061 333632 993133 875860 356672 243295 347612 317543 199451 266771 555828 577870 652331 310363 321038 324288 289720 248554 Lactic acid 1494622 1513308 1326727 1678973 1624454 1588294 2117039 1634745 1954747 1280114 2715624 2423358 2999414 3076435 2316007 2725162 1494541 1302997 2846211 2545079 2608086 2399389 2219901 2500430 Ala/Asp/Ile/Ile/Gln 661924 765753 870584 406618 371986 443645 646484 309116 865879 590402 719246 570877 440857 525483 366177 389388 696157 669897 840610 484487 366389 413722 355407 299814 Met/Cys/Cys 795027 763407 1251200 780945 812498 833758 624941 917159 567372 733304 2244109 748955 906567 795367 579934 548117 611964 614996 2152756 718323 539188 876209 517491 557176 Hydrogen phosphate 10227207 10481913 13788296 7784034 7449935 7965096 12547650 7451373 11206197 9306853 13474687 8152550 8050434 10055705 6830998 9715037 9402113 9949405 15165774 7432953 7696178 8114998 6421880 7027871 Mannitol 5841889 6048659 25583522 7309154 8161887 7371516 8108527 8326372 6258436 5823157 23683666 5705236 13037749 13837589 9098072 12524014 6101756 6690672 24856410 9311452 7785418 9958817 9295818 9445179 phosphoglycolohydroxamate 575483 572860 598495 206122 212005 196070 227548 232621 483709 572046 899656 272943 296525 265047 210535 264505 480599 460696 1231496 170291 163162 183910 179301 185680 Glutamic gamma-semialdehyde 99709 70648 60089 61239 65830 61950 60286 56319 116365 65206 126128 54933 65328 70752 61890 62030 69367 81822 91075 74650 76358 70668 60670 58273 Ala/Phe/Phe/Met/Gln 220523 207306 314118 129775 95569 167192 234355 100328 259710 217536 236931 149771 140682 181787 122877 177406 227798 205256 328537 161429 139072 121453 99643 112373 Cer(d18:1/24:1) 1048117 1058145 1715279 1085245 973474 1069040 1044650 1276037 843705 1273764 2479360 840954 1075073 943823 907561 946295 892454 937171 1829104 1081052 1082079 1008444 1023127 925522 Inosinic acid 435822 439458 653144 319509 322811 325942 350996 337120 445258 416730 702790 328891 423057 423854 337166 407929 350186 412635 953468 317520 293258 377946 285906 305859 Ile/Ile/Ile/Ile/Thr 290924 223385 44406 144870 173873 150798 37915 168763 168868 277959 114743 64226 163864 106326 142818 96098 157543 189390 0 148796 141976 121793 180217 139531 PG(54:0) 281723 272323 334970 145893 176901 149485 163124 188027 219455 270947 282709 149119 162313 186359 140327 128740 230830 238613 273301 182208 141769 143620 124574 130529 Lysergic acid 1011011 1489322 777567 415963 460781 313251 468455 592911 828377 1247709 1250669 498510 559094 484748 0 0 574790 1009449 963442 279334 427301 520802 334052 534629 Ile/Met/Met/Gln/Val 357059 407110 367515 206027 122642 185345 304192 173439 410569 298082 318045 273417 259194 249449 176087 208979 348368 362376 470209 204185 157752 202997 174826 173523 Dopamine 1322200 1090316 1406120 1152680 1088553 1110834 1016274 1123402 964017 1505608 2157580 985398 1518155 921862 991368 860814 983744 1188766 1906409 1021298 806321 1179462 1363858 1016341 Ala/Pro/Gln/Gln/Arg 212097 177515 246311 139785 205094 179066 211720 165110 239118 212083 239745 181971 175943 200160 134406 175029 208291 245161 237893 178502 169208 186198 119321 151335 Cystine 227808 181761 255548 101587 67487 114988 457586 65681 327756 149243 95540 134663 179305 432482 94988 327316 262310 271285 669981 92398 128318 99283 59820 91332 Adenosylhomocysteine 292807 281484 117426 54992 64130 53747 61432 54041 285884 246955 182427 52363 73393 78796 53290 61728 191134 212765 298986 64514 55268 57095 61550 54581 Leucine 2863276 2771900 5253163 1866191 1933265 1941817 2576515 1956336 3230894 2600204 7073696 2094244 2509374 2692562 1962324 2520154 1696271 1943831 11191107 1815869 2215451 1655939 1634143 1637232 glutathione sulfinate 364437 349385 605814 327477 315492 297704 310997 302163 264977 310932 868983 247473 323733 361106 197996 221128 249715 288731 995538 282784 184532 311795 183604 204107 PE(14:1/22:0) 800955 839694 1073920 838674 796465 768975 835703 816804 825494 713214 1156172 702923 777653 740548 750653 892504 701066 594061 1063182 765992 874683 709807 822028 833325 sn-glycero-3-phospho-N-(oleoyl)ethanolamine 276894 201836 189468 145057 149172 121972 172029 141646 254298 110582 245003 122795 139027 167557 95099 151815 139600 133457 238553 147692 137540 151238 147840 158579 Trigonelline 4872305 4943596 5326324 3220057 3522329 3380789 3346710 3564002 4873441 5212645 8451716 3064943 3656622 3471708 2896112 2442245 3285116 4522259 9054135 3307007 3156233 3252507 3512048 3212420 2-hydroxyparaconate 3348024 2662780 1013313 1030780 783877 881800 1561512 799012 3124109 2098038 2135880 679692 1005256 1635652 665223 1296283 2744065 3259691 1888748 1075755 862451 1048815 755123 759619 PS(20:3/22:6) 954294 875325 1016692 678740 708989 835589 684753 783319 908401 827926 1258282 706262 737043 689893 676816 586349 851006 822029 1220043 718341 732131 632387 637008 702932 Isoleucyl-Lysine 122931 121216 88196 45459 46716 45055 45510 55050 109590 85271 102648 44539 63822 52093 42950 43170 90122 95118 185006 33074 30579 37079 35957 31219 Ala/Met/Asp/Tyr 7981067 9043480 10528111 7005819 8519169 12960275 12704015 14067333 7194561 8513120 21413972 9925346 10727034 8783378 11894261 10231730 8586480 8001903 23391688 8716349 9087049 10524990 10191764 9289063 PS(18:2/0:0) 166370 158159 53988 108015 119275 139079 129197 130077 161427 152188 59913 102961 171132 187904 107742 142097 135745 139971 131586 126009 132235 129225 134221 150778 Arg/Lys/Thr/Asp 260598 236456 245323 134798 163123 146026 212807 137976 258207 203822 281865 178208 175274 216368 154311 140250 253471 184873 363549 198053 174040 105666 143876 176597 CDP-Ethanolamine 1146673 1140927 794113 368938 362143 384490 478208 386857 1093145 1100219 1056153 361911 533926 526782 383734 530917 809402 912567 1870280 417329 382573 439328 353527 376233 3-thiodimethylarsenopropanoic acid 245174 257294 143475 120783 103411 104029 107227 123943 266497 269958 351172 104770 107125 101819 86297 86598 209336 216536 359032 126451 108182 118415 110946 119374 PA(18:1/18:1) 1235182 930663 1011670 627989 707135 598793 604687 569225 1062970 1019923 1110720 604382 735163 658907 520541 552239 719406 926514 1059870 647866 644120 779318 733472 727265 [ST (12:0) homo-seco-cholestatrien-tetrol 8873805 8565181 11096074 8840542 7024112 7042952 10271960 8140660 9490860 7855255 9141855 5092562 8012353 9456326 7513354 9041105 7359160 8060155 10081018 6206617 7263077 8572069 8362328 9660831 threo-tetruronate 22639546 21591866 16372139 7252044 6302094 5987289 9301383 5840033 20666528 20768250 12562855 3599557 5642971 6506621 3465102 4968449 16776328 18352354 26073424 4393747 3353821 4162328 2862774 2793767 9-Oxo-nonanoic acid 455030 357830 526094 463311 472458 622363 731560 411914 253704 319173 561420 657448 753920 640310 524913 642525 464883 458757 817823 353743 656048 465470 498378 680201 PS(20:3/22:5) 1023873 974302 1051466 616161 811158 801922 703733 719788 878236 894050 1143315 669409 763138 628462 684999 546542 776117 855805 1159009 734514 788794 750590 661665 577719 2-isocapryloyl-hydroxymethyl--butyrolactone 284731 222583 301627 238883 201411 183724 224431 192405 268720 547217 331881 173056 305786 210479 164024 188525 278471 298534 493112 293537 215769 214069 222463 214129 Lysyl-Valine 348174 458676 769448 293331 345601 293567 279316 312843 328223 512647 198211 257757 397962 316912 283748 316366 185426 215801 1274231 204246 193311 204135 205713 178572 1-Oleoylglycerophosphoserine 627943 610546 336502 578717 555120 511865 497064 518138 492530 491195 300117 500069 719108 669410 491683 638939 433765 490705 519098 590646 573134 576453 652617 551363 Valine 865995 875941 1097602 629864 680775 710897 760246 785159 797500 790079 1622292 640399 786482 738874 719794 733142 648179 693661 2338881 638931 685384 630939 698315 653760 TG(14:0/15:0/22:5) 304655 324539 475353 424974 450731 392547 373554 428053 294982 341886 482170 365074 421136 410648 363723 425727 286936 337757 684625 372599 417921 424273 423291 231272 Theanine 152954 153319 200949 105770 98984 77758 79626 91478 138736 148507 123249 75221 134797 100698 80652 107279 84050 92662 345154 90591 83282 82844 76276 78592 PE(31:4) 592769 594925 975507 730217 543986 754186 996825 566856 743863 539255 1079188 564389 439791 607245 446479 693245 729701 832520 649139 709832 638859 541318 566957 593895 Arachidic acid 1129203 1466634 684019 412160 636685 724464 444041 361809 1794788 1841743 865379 627068 436513 451229 392714 561853 1598974 1272627 1578548 368350 384223 549242 781605 674181 ancymidol 279683 300088 311819 221188 270373 220360 250182 263893 242510 271395 395575 208190 268489 257313 211143 182404 244643 263512 507164 197023 198554 268898 227169 202639 N-Lignoceroylsphingosine 492559 490388 439935 512809 436674 427271 382579 581926 353712 451244 553089 478288 378526 374054 393862 338873 477575 388409 304537 451546 464112 480736 469638 404716 Orotidine 212578 223591 353759 158602 159237 150317 135861 158280 200837 206903 531257 138436 189801 164550 123606 140123 175226 188885 613064 160354 152226 163002 160521 144442 2-hydroxysuccinamate 4513304 4357273 4871178 1428739 1636348 1495807 1692557 1788802 3622482 3909693 3983743 1071960 2104878 1967916 1481563 2062936 3084688 3399638 7816123 1339671 1155311 1412429 1386257 1377899 PA(14:1/22:2) 610869 493124 521401 369771 354374 307819 288781 404791 471074 548253 589384 308203 393611 368678 268517 330551 435277 527174 682199 353369 335236 329622 371378 385522 N5-acetyl-N5-hydroxy-L-ornithine 122720 136506 96781 67240 87925 62853 57527 81754 109657 118742 86750 69146 96232 64021 62656 79675 93919 101119 203321 65804 64488 66760 56945 64191 PA(14:1/20:1) 942347 881176 929333 644305 589925 525160 501809 623630 774490 794420 1134485 450815 736293 600806 506824 484609 704068 778804 1159788 619729 707526 571935 602633 580324 N-Succinyl-L-glutamate 776035 776458 428235 278629 263852 271404 341869 265961 707843 627086 344646 223338 342014 351669 226092 347689 567454 642311 857002 256268 220944 313056 218167 243681 PA(P-42:4) 1284826 1314392 1545183 1409010 1396660 1198392 1350773 1299841 1317817 1282146 1370557 1165908 1456981 1338339 1101908 1361527 1177423 1275877 1698224 1343179 1337432 1260746 1394984 1397912 Uridine 5'-monophosphate 207205 221285 50604 22672 19799 24279 20227 27493 206294 189694 117604 12115 26518 33994 24514 19296 181394 214309 102853 35106 30909 30866 30165 34503 1,2-Di-(octadecadienoyl)-sn-glycero-3-phosphate 445361 431994 459901 299997 275298 294972 247059 316261 465867 441874 499499 253741 322791 319973 230127 245600 315455 478980 593327 257684 314025 312748 288592 357503 N-(eicosanoyl)-tetradecasphing-4-enine 743839 779213 885614 433594 475596 466922 427922 573560 555834 735281 1155163 380860 436011 387403 394063 311519 540074 620084 1374947 436013 440284 400728 381809 388165 PS(18:2/22:6) 661271 577404 683724 511906 491264 536050 518742 578103 659466 676050 924090 461502 503346 407792 511372 378383 598297 590018 1157945 550514 504215 405347 523179 437193 PS(18:0/22:4) 2953370 2654064 2556800 1776972 1700164 1495411 1669166 1734721 2438384 2446783 2880558 1558031 1665855 1665225 1284193 1448822 2254899 2410928 2754020 1731830 1740273 1697974 1904224 1757020 PI(18:0/20:3) 745272 621916 786980 530089 501932 492914 496686 519608 522995 585122 716919 490143 582878 455373 416441 424246 508182 523435 754759 522980 529872 560881 546764 485644 2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid 619666 634166 772808 421851 400297 419364 409761 470224 665961 645632 1130471 384967 293447 416342 262424 372587 476729 585713 1458431 387958 364582 407504 368797 363426 Uridine diphosphate-N-acetylglucosamine 397782 407598 410603 147319 141863 153901 239086 145926 390541 378430 358241 113557 157828 174401 119658 169949 287913 360770 729698 112857 111542 149550 95268 126725 Tarennoside 177948 179165 146671 74760 59749 56643 78945 72674 173399 157751 198953 55735 61632 64926 0 40476 130578 150490 241927 58541 53596 59124 48043 56374 Ile/Ile/Ser 64699 69251 79165 60621 59785 60078 50389 54422 70671 58460 99644 40338 65772 69951 50287 66306 72654 59168 127920 70951 54133 57372 55930 55537 2-deoxyglucose-6-phosphate 232561 255105 91214 40161 45979 38230 44243 39745 229303 192029 77076 21847 41917 47500 32445 43374 163284 189581 109823 51027 48922 59897 42819 62556 N-hydroxy-N-succinylcadaverine 470444 472044 510533 324887 327934 274347 233193 288893 453037 349587 366187 329169 417225 351246 266613 331982 336730 351439 939003 288149 262682 318056 279020 270317 Lysyl-Glycine 133998 158741 199328 104293 105265 106753 87329 100841 111465 144987 232466 88125 110823 93512 90234 102534 100884 112719 425927 76670 92250 81642 74174 72564 tetrahydrogeranylgeranyl-bacteriopheophytin 1747011 1690829 1864264 1453516 1423837 1487638 1204762 1370129 1560679 1705387 1950044 1024226 1387614 1255916 999338 1174209 1390281 1678812 2014893 1297224 1313045 1376338 1415516 1345016 2-trans,6-trans-Farnesal 87127 113109 112689 142135 93961 102302 116515 106225 120165 86800 140035 128599 142593 111828 152095 116578 110964 174755 264811 104575 97937 119688 105135 91974 Asn/Leu/Pro/Ser 146122 182325 211242 56684 54758 49084 59363 56256 151407 146357 133584 45559 45936 38250 30214 33272 82434 95958 397573 24190 12951 21309 24634 11481 2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid 424879 460223 467497 283410 313478 253652 216663 282747 311087 405992 782887 219544 328108 234150 242881 180092 312561 329098 957424 294193 246093 270778 243601 250398 Serine 1250740 1179919 1678568 938960 1003027 932096 966737 982930 1167069 1043314 1835790 677029 1123538 1083016 921282 1047789 1095061 979773 2889381 1002898 913303 948535 879015 898039 glutamyl-isopropylamide 652889 741052 813159 331841 343350 339776 235412 223839 688484 485744 414213 314836 362046 213832 192780 174499 343915 457594 1056808 330059 235651 306061 196297 150668 Hydroxyphenylacetylglycine 554803 523136 742452 333313 336425 345597 359212 394873 501925 606065 1299710 280556 394379 367226 321263 227864 351595 413836 1860605 384918 286805 364305 395983 283614 PS(18:0/22:5) 5826488 5786801 6881324 4397696 4335792 4179115 3750370 4441112 5121827 4818992 7091031 2995832 4463000 4041440 3184750 3521101 4415954 4803999 8067539 4200278 4224690 4181893 4327266 4220919 N-(4-oxoglutaryl)-L-cysteinylglycine 229462 220726 257931 63004 66458 81844 189285 69695 229693 182766 121005 34030 73582 132432 53129 134525 168514 192947 374834 56787 51622 97373 43120 65056 PE(16:0/22:4) 1108563 1223253 1227665 1117555 1107496 1101142 1130113 1044434 1019278 1204815 1320288 985079 1081699 1111792 978604 1094763 1000088 1009880 2052010 1039264 1082697 1175013 1145498 1112527 2-{[hydroxy(2,3,4-trimethoxyphenyl)methylidene]amino}acetic acid 140655 170317 219663 151924 182221 197553 133770 188318 131803 161964 324320 142115 178694 128840 136869 102416 127193 153377 363726 128660 147123 171468 196687 140928 PS(18:0/20:4) 18336412 18009720 23412776 15657506 15249964 14618904 14088544 16079341 15572548 16025576 27250568 12252003 15670118 14850415 11959006 13218694 13840296 15774914 30169470 15800164 15570930 15863067 16038708 15706314 N-Undecylbenzenesulfonic acid 3782704 7915379 4729429 2573095 6490617 5303390 3945562 2014805 4670463 11296768 8600511 7519358 3618914 6393243 4250001 6212081 9002241 9087999 9301597 2401881 3916792 4681641 11590583 7575418 Sambutoxin 380619 255004 287604 166561 192611 151900 197464 172843 307807 158094 257007 128192 163510 174873 106018 220148 211286 194597 470950 133137 152876 152842 159142 185982 3-Propylmalate 88687 69089 93288 74672 90644 73933 119904 86492 87495 75262 69047 46413 77545 97686 87450 89413 78140 108178 84577 80047 82434 85615 88078 84640 Glucose 6-phosphate 2823538 2917535 3340820 2190700 2277728 1875144 2024753 2109048 2916284 2563463 3175947 1570320 2112458 1927557 1563282 1717787 2069854 2174844 5430153 2019390 1795252 2153766 1917428 1702444 Cholesterol sulfate 744704 738803 1264701 735285 699605 658980 673514 687195 618933 669730 1711728 685527 766691 738387 601708 647741 528440 667793 2301730 737760 698200 767226 650790 725022 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan 812888 676111 2128830 1891205 1776099 2011395 1989460 2447051 733135 749884 3050163 2420907 2674025 2109055 2263391 2107426 575110 889499 3685114 2388016 2453822 2751063 2391058 2613932 Asparagine 2810210 2718187 3974006 2078605 2075457 2090646 2212916 2244787 2593660 2383989 4103818 1648913 2520209 2460615 2001628 2334479 2040272 2286948 7331062 2015129 2037734 2119662 2136351 2151211 Cys/Cys/Cys/Phe/Met 119936 142358 137573 140877 136597 264170 186015 204373 116432 119926 174215 115756 142457 137531 254573 121333 141515 132546 235262 131676 141433 170307 172659 180482 Glycerol 3-phosphate 1874043 1878194 1166049 782312 730230 709990 728393 825816 1921348 1739924 1588063 498978 732067 653408 576226 623201 1338149 1590362 2352203 787723 728091 834142 815285 770742 His/His/Arg/Arg/Arg 63579 60087 95675 65595 82228 80552 115572 81316 82617 39492 53432 28061 64282 88772 63026 115388 51631 58890 80826 83726 81384 74115 74843 87235 6-Butyryl-5,7-dihydroxy-8-(3',3'-dimethylallyl)-4-phenylcoumarin 143544 140829 259721 138419 123973 77185 109036 71536 166163 124667 138401 71865 123512 161290 50680 114435 82272 126862 300493 127120 116966 95081 105916 102377 Monoglyceride citrate 97911 81876 188154 97639 88192 62796 63401 57152 107921 73177 128066 73290 83577 104500 40213 74711 52479 73892 253190 92641 88110 65960 61060 76376 kifunensine 219265 229910 174972 123720 130717 132217 119086 137334 187846 195675 248112 155338 141098 141372 116081 123860 160694 175940 408036 159489 131854 153899 133197 135950 Ile/Ile/Ile/Ile/Gln 301515 265148 407446 253030 276411 271169 267679 324644 289662 247550 257349 95337 298674 273515 184916 312825 196817 231813 390419 264023 249250 270048 297058 297580 Adrenochrome o-semiquinone 1812230 1897205 3431420 1328010 1372886 1283425 1357788 1278962 1883605 1655286 3905928 1232494 1586054 1570029 1119135 1421477 1237924 1350655 7403741 1304294 1303579 1152264 1201923 1167846 Epsilon-(gamma-Glutamyl)-lysine 104154 89698 58340 43301 31970 20211 36406 25178 99691 72254 47264 17409 35348 34332 16007 24862 72635 74218 117488 33812 23144 27891 20078 20754 PE(14:0/22:5) 862656 812655 817859 717263 669159 678597 730640 745415 829504 831786 883894 592140 718571 688948 635921 662850 709808 801382 1518773 683995 644809 791176 700140 716689 PE(18:1/18:1) 972995 884524 1030911 958300 980642 867508 923300 910629 894523 865304 1168583 764930 1021183 954015 867124 892746 755915 816374 1792835 924799 1017483 1002392 1101953 943269 D-Man-4,6-pyruvate 104474 119249 141799 88010 96983 95821 96344 106141 94315 88480 141817 89322 85285 93570 81783 81002 98066 98177 184241 98247 86068 98773 93013 95192 PE(14:1/22:2) 1032188 1020533 1252545 979018 1071827 796313 1049103 784819 1080719 1092165 1180433 964106 1009231 972943 982021 1001416 954712 1083294 2030866 1010301 1049522 1071182 1073239 1091717 tunicamine 48038 38910 0 112639 122993 155787 0 108117 33174 69453 87840 92665 140511 55509 136321 55604 67961 55896 0 101351 183819 93702 115077 141295 dehydrocheilanthifoline 33358 40438 84544 49741 49766 42085 49081 53436 28535 23632 111219 50776 74281 69744 43820 52458 25138 27679 200668 53954 50697 56999 50192 49152 2-(4-sulfophenyl)decane 1337258 2486495 1240820 590521 1564805 1308968 1044725 399232 1446703 3461205 2617054 1860684 745788 1667342 949942 1484665 2581872 2982761 2311833 535320 1092237 1183956 3593850 1863914 PS(18:1/20:4) 4854704 4329269 5721719 3631143 3656256 3632077 3424483 3578401 4040752 4454460 5884216 2770386 3804426 3302090 2865845 2979005 3601583 3921755 8696760 3531472 3571369 3738600 3580618 3616830 PG(16:0/22:5) 1968848 1914429 1659305 1211782 1087218 1153456 986498 1239418 1797235 1731546 1549666 931377 1177223 1101239 919881 965831 1462657 1596063 2674887 1150415 1170778 1255711 1169120 1100366 PI(16:0/20:3) 844962 837780 963006 646419 569047 591628 595330 701738 772600 828197 915600 518904 750075 573114 517336 494986 777127 810151 1611786 562390 596515 594312 619795 545298 2-Dodecylbenzenesulfonic acid 3722149 8033804 4824314 2751536 6734966 5142430 3714928 2084035 4428042 10922299 7841951 7433377 4236985 6476737 4403487 6347319 9132606 9243791 9227170 2782988 3917967 4963581 11118886 8967666 PG(18:0/22:5) 531543 567870 485251 373964 392841 297977 283283 360436 553823 508694 542754 264086 399971 377648 301742 277650 400776 470147 929996 398785 384013 387864 343611 363567 PE(18:1/14:0) 332416 337073 396726 277003 294722 332848 292451 294345 383169 239473 412250 207667 180553 304508 270262 284813 249673 309915 576223 233225 269007 336530 319972 310333 1-organyl-2-acetyl-sn-glycero-3-phospholipid 102812 94427 67293 43573 39766 40093 74042 34579 93908 64741 54640 9880 36848 63558 31616 68945 59319 89943 116438 47235 33728 59451 36378 41516 Pyruvic acid 63187 48434 20915 48513 54634 51665 70494 56193 69830 43655 92529 79499 85679 82017 59891 71800 69802 56548 61247 86273 105457 107238 75832 106575 PG(16:0/22:4) 1681971 1435596 1145577 815168 875643 786644 792994 901553 1438601 1400264 1170917 675407 852950 750252 738334 644574 1157266 1297170 2046789 815670 813375 872465 947060 848865 PS(20:3/18:3) 1083658 1093590 1204659 843858 748050 692567 708108 650606 907507 974564 1293464 578330 693487 759647 548567 612090 826179 780072 2057908 718443 712695 805299 727698 676445 N5-formyl-N5-hydroxy-L-ornithine 212726 201525 258605 141682 158213 139498 111680 152366 198910 166601 191884 132088 170512 134445 130917 125495 136768 152814 437929 145073 137295 146323 156244 128257 N6-Acetyl-N6-hydroxy-L-lysine 46957 40978 60645 29780 37738 31610 26995 36132 37441 44090 86355 28562 43371 32164 28392 28094 40004 32170 122382 36336 37631 38665 35494 36003 DGCC(20:5/20:5) 2124486 2073094 2032173 1771617 1833124 1567573 1611362 1712942 2216960 1979324 2042457 1427462 1732787 1768031 1438931 1722292 1949444 2009012 3363287 1715714 1798720 1872656 1834834 2017330 Pipercyclobutanamide A 241154 280101 247092 254831 185985 160144 123701 153588 288644 234375 97062 202417 165185 224303 130105 136802 272118 313575 190295 267971 227677 161742 138336 139188 Phenolsulfonphthalein 24692082 22394810 59629540 56256088 64207252 64747904 51443044 63103992 24745156 24787470 75632912 62887968 71748192 65593756 56533088 60813928 18853854 22067322 106288888 70239872 75271072 73386328 71416536 76303232 6,7-Dihydroxy-5,4'-dimethoxy-flavylium 8489598 8221242 14048520 9333077 9270810 8768813 10275527 9128050 9036348 7440311 13395378 8256929 9188542 9640843 7126340 8750199 6188697 7223257 23636488 9031836 9990367 9937489 9378460 9144520 PS(16:0/20:4) 1916055 1555055 2383856 1414360 1641257 1718532 1357715 1441373 1573872 1695184 2218572 1192797 1380481 1170867 1088458 1053757 1342264 1720596 3569910 1337697 1412904 1312299 1297227 1217760 Fenugreekine 14277612 15143509 15284348 6610459 6650597 6594530 7746198 7037325 13931866 13331060 14407849 4410081 6952255 7011697 5302457 6664679 10708880 11744828 29172052 6250629 6019754 7284585 6215911 6414390 PE(14:0/20:3) 737412 705394 767877 610394 617440 604269 530690 633256 712162 547073 698040 524680 630975 659783 500621 570077 583563 660597 1321489 610882 617380 595546 645304 610908 N2-Succinyl-L-ornithine 681856 715919 990159 520322 468397 473288 665379 472926 552574 556205 245308 222330 487062 661259 304024 678817 399295 454837 1377376 417776 393144 542239 370210 367578 Ile/Ile/Ile/Ile/Ser 247828 247617 345700 160644 166135 167111 131172 137624 230660 189750 284288 82127 187914 191462 148209 166056 178928 162132 635581 171205 162284 135166 147984 133165 2-C-methyl-D-erythritol-2,4-cyclodiphosphate 214306 234833 239629 68163 62174 58860 123430 61775 241591 162984 90600 57751 66675 78341 46142 69694 128775 180558 347568 59682 48915 65302 51595 66950 1-(2-methoxy-octadecanyl)-sn-glycero-3-phosphoserine 222552 215367 151747 101883 76215 76255 80293 69686 231120 215097 153659 74636 69799 72453 44624 85549 195804 225856 303756 78523 85547 65985 82133 70019 PG(18:0/18:1) 4995887 5147758 4232192 2972774 2978473 2620683 2662716 2940103 4848593 4815070 4505956 2238747 3176077 2727649 2251977 2542179 4002109 4193397 8305739 3111641 3046440 2977879 3103973 2972919 4-Amino-4-deoxychorismate 99992 114044 157700 48454 58969 43728 101871 54548 75898 99483 81580 28927 42001 71943 35630 78212 69458 89954 197371 57558 37204 60406 39477 49627 His/Ile/Ile/Arg/Arg 199055 232133 196867 239393 288459 278794 300523 293012 177897 226548 258757 248957 269840 282360 271859 191451 269419 254248 342558 285344 275688 266619 305697 256476 PC(15:0/18:4) 1747528 1715979 1865496 1463622 1520884 1497639 1528025 1573796 1494788 1716643 1968413 1274673 1516610 1444724 1401097 1506418 1477792 1588272 3311033 1487232 1692049 1586326 1607835 1679359 Ala/Ala/Asp/Tyr 151361 147560 137715 79295 81374 78262 70664 78206 144320 123789 153702 62808 74219 61724 60039 59257 109425 108694 286625 80904 68259 76238 69305 67519 3-[4-amino-3-hydroxybutyl]-hydroxy-carbamoyl-propanoate 50408 52941 90488 70927 88780 64664 66101 66910 31263 51217 30686 76786 107692 82156 65408 82817 37754 30258 151254 88607 79873 79780 78399 75885 15(R)-hydroperoxy-EPE 312536448 321429152 543592960 337125728 349759072 326555104 391831936 334599040 349269184 278510304 539366464 287850720 351432832 346661280 254234512 330837504 245849264 272712032 1031540032 342264896 350783648 336512800 331044192 333161152 Ala/Leu/Thr/Ala 209824 194707 248511 84245 105046 101853 137505 118123 170648 157833 212591 57054 109404 104069 76400 120633 125193 156975 462346 86145 83095 83965 102840 94741 Isoleucyl-Alanine 2583237 2236696 1716017 822908 1128308 675976 591809 888639 2039536 1194244 1901936 672052 1113420 817274 669056 902405 1536290 1920781 3984797 645198 430626 974971 945333 595449 5-epi-valiolone 7-phosphate 32974 31970 67338 22841 26453 23911 26834 25222 33286 31963 70686 15892 20628 20601 24257 17075 31326 29330 100492 31300 18476 21993 24381 21979 Sulfinpyrazone sulfide 135698 134941 165762 45579 45554 46589 79501 50240 120107 120608 108273 38963 49711 59986 46370 60517 102989 100501 285466 52080 45818 51352 42809 40885 Ternatin C5 87797 79570 108254 89078 110549 87447 128808 110754 99728 78818 41434 19411 90961 100108 78093 125847 70650 85917 87465 90756 76481 110876 118268 118860 Ophthalmic acid 153345 144691 170169 91110 85422 80835 82358 90237 153244 134847 147688 55703 91734 80378 60723 76985 107084 125617 305658 86870 80107 85641 86797 83966 cyclopropane phosphatidylglycerol (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo) 2621354 2657426 1881229 1392609 1433233 1288468 1247052 1391127 2560859 2567571 1863587 1152824 1442408 1301706 1117103 1179670 1969253 2141571 4341118 1487655 1539909 1475026 1503990 1424416 CMP-2-aminoethylphosphonate 167561 178561 192171 111806 114446 122124 107672 115916 141797 155047 218868 77887 103924 88376 80493 85138 109330 145001 389693 114011 94620 111944 91645 93126 4'-Phosphopantothenate 238806 242456 156190 61370 58626 53382 74177 64071 190278 189519 117494 68306 83874 68069 55675 75996 184569 198377 304234 68528 68151 73692 59048 73027 Cys/Gly/Trp/Trp/Trp 1704361 1709021 2642646 1668179 1723663 1853501 2319851 2005250 1655599 1622350 4515544 1776928 1907040 1720455 1103789 1726520 1255433 1489596 7351200 1735902 1673224 2249221 2023102 1796633 Cysteinosuccinic acid 98614 89740 104442 28949 28304 32529 54817 33128 90630 73819 71140 24714 29140 43541 23409 39697 75685 72206 212758 29102 22936 35004 18154 18587 4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoate 65839 59760 80591 41375 39199 35546 41135 32808 61029 59395 68325 30097 44070 42007 28376 35194 45856 50521 158743 39128 36459 44238 36727 42895 2,7-Anhydro-alpha-N-acetylneuraminic acid 450206 468942 666367 388114 400644 311382 349771 342760 403120 395354 660383 208849 377360 313691 245554 284209 303339 364180 1164975 366791 346898 339311 364760 318580 (R) 2,3-Dihydroxy-3-methylvalerate 116312 118404 184803 94095 105120 94839 105837 111535 120250 82336 150287 57986 102201 116061 83595 110507 82939 98277 344535 94122 95462 99050 112252 91253 1-Stearoylglycerophosphoinositol 533207 432181 550946 447873 458900 391319 411434 367248 372771 369919 515196 326202 440946 384624 312753 380846 363118 463496 649436 429324 463115 434273 488845 548696 Hydroxymethylphosphonate 67368 81815 109720 66975 66153 52265 65645 63258 68503 61719 136895 45563 58495 61076 45107 58943 50741 56120 237378 53337 63925 63592 72254 67418 Sorbitol-6-phosphate 387990 443465 941861 223689 253361 262963 291138 251571 391737 393488 797812 186122 228779 250075 186786 224748 342289 320382 1565473 217721 205823 249553 190585 205530 4-Acetamido-2-aminobutanoic acid 92822 91903 106952 62113 63448 55026 48860 72067 81740 73406 78240 59588 76006 61651 53482 55811 83635 71558 218463 64670 58076 61806 58058 53691 PC(15:0/20:5) 1461720 1338543 1643126 1445784 1630289 1440673 1478606 1526885 1372968 649327 1580296 1343016 1449155 1497742 1297797 1536692 1238703 1506718 2759692 1434447 1498890 1632726 1696766 1551117 Sanguinarine 82997 89694 148561 68567 70165 65234 70907 91444 68021 59861 166678 28794 70896 68341 35652 69717 51654 68726 259508 55702 48144 99720 63180 59480 N-acetyl-tabtoxinine--lactam 1718495 1730558 1298433 953082 1004978 920588 906420 1013093 1530920 1487872 1093853 789169 1065109 987769 832663 877399 1303678 1332919 2911833 1122969 1022361 1091718 1002162 996826 Ala/Glu/Ile/Pro/Thr 2101741 1960734 2204400 1180865 1236670 990772 1017352 1218027 2119669 1898657 2067424 882219 1274163 1399222 865791 1060857 1468122 1658524 4869339 1387570 1266466 1270314 1391857 1188962 Sedoheptulose 7-phosphate(2-) 349046 354355 1124525 332649 290599 276519 324809 261893 284775 349229 997104 234959 344955 323241 234943 270721 235295 256484 1944702 297053 279161 312275 243881 251895 Avenic acid A 65215 66948 105180 54116 60157 53014 57728 55709 79179 55294 125890 38319 65671 50998 46828 56419 49705 55483 255321 63210 57928 53673 59228 57502 1-amino-2-phosphorylethylphosphonate 69348 84344 73834 41097 44552 46826 65279 54293 61907 59335 28876 9593 55785 59075 30939 67983 56573 74947 130804 30486 43196 57493 40279 42212 (2R,4S)-2,4-Diaminopentanoate 82912 82913 165885 89315 81500 88561 114155 80238 105530 76974 182656 79348 90610 101177 66960 92290 66731 73723 424739 96631 94204 89028 83029 86790 1-Stearoylglycerophosphoglycerol 498278 522497 543381 526849 517401 495478 460460 460433 394923 450165 551519 404999 562912 504800 469549 553555 348439 479260 1120941 612003 589674 650641 642485 529204 ribose 1,3-cyclic phosphate 193356 163224 229753 121734 125534 117662 114764 129648 186241 155886 227109 85436 132538 121365 96226 106345 127280 153695 466165 149460 128474 139409 134012 121019 LysoPE(0:0/20:4) 134855 100723 90549 61563 84977 79484 101183 87230 129123 71174 66010 74435 83411 90329 44931 76811 96939 92545 198876 78139 83929 98013 88746 76782 Glutaminyltyrosine 355121 396797 375335 303690 282889 276375 250234 292528 378834 338058 374176 236489 304906 285722 213690 243230 258584 345558 840829 333227 308991 316165 310657 338759 2,4-dihydroxypent-2-enoate 74783 72593 298946 42789 48874 68738 96098 51791 96968 70053 232599 60598 65518 67863 50231 86449 76648 98400 502745 46419 65753 47013 46001 56420 PG(16:0/18:1) 7349348 7295941 7907473 4879597 5023604 4279276 4442424 4689963 6628868 6478664 7483295 3483829 4860880 4278305 3543082 4024839 5820117 5965261 15485663 4944040 5006254 4899572 5109669 5294402 (3S,8R,9S)-3,9-dihydroxy-4,8-dimethyldeca-4,6-dienoate 155348 155126 149563 149435 103475 147652 171112 94063 103946 132620 149317 96481 128436 162356 58278 177993 141086 128085 275587 208639 124610 116900 161921 144522 Asp/Leu/Lys/Asp 268393 230284 179301 96098 108145 98964 130013 114093 199447 178608 180562 58284 93425 118445 78122 109420 175251 182877 398047 115407 103250 123511 141858 111678 2,3-diacetamido-2,3-dideoxy--D-mannuronate 231294 228811 188110 93322 75942 79658 96948 66862 193618 220412 106111 54440 77727 95761 53744 61722 173292 212072 440921 83467 58454 82663 56452 53455 Glutamic acid 38351412 37639104 40407676 19270316 20954148 18750538 18495088 23105098 31975572 31812054 25424414 8314111 19206600 16595145 13666895 17515338 25720706 30825100 77194112 16801000 14836429 18501394 19584214 17722084 gamma-Glutamylglycine 176324 182782 319606 157933 119374 107579 173811 87468 127259 186254 188606 67999 147839 173097 74450 115366 160244 149334 605321 155867 94263 128310 82842 79017 Oleic acid 8706439 9860328 7358654 2711554 3688704 3750065 3224059 3104772 9798813 10316785 6498681 3760714 2725431 2924788 4814015 3229899 10625808 11283021 18995772 3163457 2826517 3144359 4663733 4694730 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 98606 170490 361036 256952 237736 233205 200007 298423 69854 170286 230816 132124 203253 219444 174293 186201 74385 150111 641573 194864 184886 182869 258294 181565 1-(sn-Glycero-3-phospho)-myo-inositol 166026 146431 238675 210677 199994 203667 182024 206949 110268 134570 257682 111663 209741 218794 119576 203512 132537 127761 506055 237372 187652 301134 180969 179348 Vitamin A 305534 257732 394469 159831 209543 120645 162890 171429 295947 306109 440248 75538 152202 165049 151988 139841 204010 257105 1011967 174158 189510 185863 174208 185086 Cys/Cys/Cys/Asn/Tyr 145642 117462 255895 234220 231188 120225 118317 136367 150266 61860 234670 93033 157890 195563 53120 157290 62319 100863 402136 208949 204354 165986 193313 189277 Glu/Ile/Ile/Ile/Ile 523500 460199 390730 268464 321348 258862 243777 464521 387008 341313 89629 25276 250404 209091 149307 300858 247696 392660 358873 223387 155438 293403 402444 363911 Ile/Ile/Ile/Ile/Asn 60025 53671 71380 33698 39547 35189 33227 37349 47550 41323 52807 13576 44007 36914 26618 39081 34209 42493 158655 40057 31677 43202 36754 39625 Dihydroxyacetone phosphate 99729 127024 287975 171772 173691 167979 175463 171630 128945 136177 198925 122337 180328 159259 133297 151366 84772 99539 569199 193782 191649 204776 164153 213960 kauralexin A1 563990 623367 590623 212427 282958 257103 225929 197046 589684 469182 436039 190059 217417 162422 229797 189333 566567 474781 1413332 182117 248696 252923 190311 215606 aurothioglucose 117783 113954 81164 93011 143937 103237 117421 166781 79977 74170 0 0 100843 90300 87770 140626 67298 90191 80132 95375 69616 121935 158491 146378 3-Deoxy-D-manno-octulosonate 8-phosphate 50908 55121 226935 63374 59670 56821 67646 54273 51267 47248 145846 47346 60417 59367 41775 48598 43262 46651 375309 57327 53669 60101 43632 51027 4-Octylphenol 295596 324366 195320 212320 212302 195267 149616 251764 264338 319521 935019 401987 525853 472662 435347 381061 321224 333736 1691485 627672 596545 676473 621478 621203 Phosphodimethylethanolamine 179485 169888 85218 52617 60968 47393 51055 54079 198769 125124 115799 37175 54718 36361 42395 38704 130455 132733 445033 54140 41899 51520 50656 64530 glycerophosphoserine 138799 131474 145642 197551 181842 170188 169579 189547 100475 98797 160421 132822 207109 179521 162567 161605 97121 111379 392383 250048 240955 252809 250174 229358 Ribose 5-phosphate 249568 282593 623806 240365 219619 220027 250138 235712 238467 251974 370107 225591 281336 277603 220269 228264 181447 202927 1151596 346700 329630 390938 310749 349873 coptisine 67987 65693 112149 48031 46093 39963 53161 60733 47817 51949 82030 22905 50132 43079 37772 46323 39921 46430 314933 36602 36390 41142 33506 47292 beta-aspartyl-L-leucine 32682 30965 215822 109511 108570 96897 112115 102338 31149 34524 150647 73353 110235 103078 81939 99246 20537 26961 570296 103731 96774 113498 95726 103052 Lysine 426536 373544 621200 294004 315174 295349 305067 334183 330900 321148 566782 262354 295826 308506 246606 265074 272990 321485 2531674 307791 305433 310149 295504 297334 O-Succinyl-L-homoserine 127346 125846 327556 38139 40035 42857 221465 58306 124438 64316 195631 12356 55179 112740 32753 120052 83827 96892 859118 44914 30988 73833 47332 60929 N-Acetylglutamic acid 167119 192717 227517 72081 82099 80060 128259 95572 156412 121555 121782 52485 77509 64542 55891 67373 72496 84391 874623 76590 40069 53362 59789 57432 Asn/Gln/Gln/Tyr/Tyr 1704169 1312063 4289940 1851049 1936255 1314857 2016031 1002827 1675569 1187589 3519206 1148798 1504981 1766473 492890 1377499 818682 928915 14385289 1564028 1840768 1635819 1432328 1470553 Carglumic acid 543740 566369 662315 470199 308227 297707 505216 213444 429824 546417 338774 124318 305531 343704 126352 223785 578521 677966 1836345 540019 354097 442680 210392 222515 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time mass KEGGid HMDBID Lmid InchiKEY PS(12:0/15:1) 4.119734519 709.4177089 0 0 LMGP03010048 AYZDMTSBLFKJKV-SGLFAEFCSA-N Hydantoin-5-propionic acid 15.6170388 172.0485336 C05565 HMDB0001212_HMDB01212 0 VWFWNXQAMGDPGG-UHFFFAOYSA-N diazaborine 10.4897583 300.0734126 0 0 0 UQIDNSKBUXCODH-UHFFFAOYSA-N Dihydrozeatin-O-glucoside 10.91171374 383.1806739 0 0 0 QRZHDHJUYBONQQ-JSYMRTRDSA-N Fructose 2,6-bisphosphate 17.40933838 339.9964841 C00665 HMDB01047_HMDB0001047 0 YXWOAJXNVLXPMU-ZXXMMSQZSA-N methanofuran biosynththesis intermediate MF3 17.38197014 242.0192865 0 0 0 BMSSTXPSRCSJBF-UHFFFAOYSA-N Isoleucyl-Threonine 7.588474437 232.1422122 0 HMDB0028917 0 DRCKHKZYDLJYFQ-UHFFFAOYSA-N potassium dihydrogen phosphate 14.05689578 135.9329743 0 0 0 GNSKLFRGEWLPPA-UHFFFAOYSA-M N-Acetyl-D-glucosaminate 12.39313031 237.0849658 C01133 0 0 LZKNVSNNPRQZJB-UHFFFAOYSA-N Histidine 16.42672732 155.069649 C06419_C00135 HMDB00177_HMDB0000177 0 HNDVDQJCIGZPNO-YFKPBYRVSA-N erythronate 12.56222924 136.0372732 0 0 0 JPIJQSOTBSSVTP-HRFVKAFMSA-M Phosphoenolpyruvic acid 18.34258542 167.9825577 C00074 HMDB0000263_HMDB00263 0 DTBNBXWJWCWCIK-UHFFFAOYSA-N selenium dioxide 13.95239759 111.9062602 0 0 0 JPJALAQPGMAKDF-UHFFFAOYSA-N Cer(d18:0/22:1) 3.843632734 621.6068284 0 HMDB11766_HMDB0011766 0 AOHMXFJFQLUIJL-RDUWXOKWSA-N ADP 15.56050113 427.0296446 C00008 HMDB01341_HMDB0001341 0 XTWYTFMLZFPYCI-KQYNXXCUSA-N N-Acetyl-L-methionine 7.585780934 191.0616633 C02712 HMDB11745_HMDB0011745 0 XUYPXLNMDZIRQH-UHFFFAOYSA-N Ile/Lys/Gln/Tyr 17.43522364 550.3110515 0 0 0 RTFMYYUJHXRVQU-BTAJCFKJSA-N 2-Hydroxy-3-(phosphonatooxy)propanoate 17.76792733 185.992968 C00197 HMDB00807_HMDB0060180 0 OSJPPGNTCRNQQC-UWTATZPHSA-N Decitabine 13.170875 228.0858951 0 HMDB0015391 0 XAUDJQYHKZQPEU-KVQBGUIXSA-N Ala/Lys/Ala/Ala 13.53653506 359.2171696 0 0 0 JBVOAPNOBCMBBQ-NAKRPEOUSA-N Succinic acid 15.54254428 118.0266501 C00042 HMDB0000254_HMDB00254 LMFA01170043 KDYFGRWQOYBRFD-UHFFFAOYSA-N DeHA 18.68159358 174.0164782 0 0 0 OESHPIGALOBJLM-REOHCLBHSA-N FA oxo(16:0) 3.862998708 270.2194139 0 0 LMFA01060050 ZVNHILZUTNYFGT-UHFFFAOYSA-N PE(14:0/18:0) 4.146277138 691.5154656 C00350 HMDB0008826_HMDB08826 LMGP02011248 AUSLLMXXJBCZGL-PGUFJCEWSA-N Orotic acid 10.38317692 156.0171296 C00295 HMDB00226_HMDB0000226 0 PXQPEWDEAKTCGB-UHFFFAOYSA-N Lactic acid 9.660856839 90.03166621 C00256_C00186 HMDB0001311_HMDB0000190_HMDB0144295_HMDB00190_HMDB01311 LMFA01050002 JVTAAEKCZFNVCJ-REOHCLBHSA-N Ala/Asp/Ile/Ile/Gln 28.09357727 558.3010093 0 0 0 PXCOBZIBFLOWJA-RAIGWLFXSA-N Met/Cys/Cys 18.6504196 355.068923 0 0 0 TWTNGJMBFRTKEX-FXQIFTODSA-N Hydrogen phosphate 13.89010124 97.97698268 C00009 HMDB0000973_HMDB0002105_HMDB0001429_HMDB0002142_HMDB02142_HMDB02105 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N Mannitol 13.79934538 218.0556897 C00392 HMDB0000765_HMDB00765 0 FBPFZTCFMRRESA-KVTDHHQDSA-N phosphoglycolohydroxamate 15.0243552 170.993458 C05348 0 0 BAXHHWZKQZIJID-UHFFFAOYSA-N Glutamic gamma-semialdehyde 8.927189382 131.0582458 C01165 HMDB02104_HMDB0002104 0 KABXUUFDPUOJMW-BYPYZUCNSA-N Ala/Phe/Phe/Met/Gln 28.22337413 642.2835659 0 0 0 ZXXWLOPHHUYSDI-WIGBTLJFSA-N Cer(d18:1/24:1) 3.827274995 647.6221566 C00195 HMDB04953_HMDB0004953 LMSP02010009 VJSBNBBOSZJDKB-KPEYJIHVSA-N Inosinic acid 15.44229646 348.047417 C00130 HMDB0000175_HMDB00175 0 GRSZFWQUAKGDAV-KQYNXXCUSA-N Ile/Ile/Ile/Ile/Thr 14.38800252 571.3949537 0 0 0 QFYSHMUNTAFHQC-WVGXURPMSA-N PG(54:0) 3.589265487 1038.786832 0 0 LMGP04090002 XSPRBQSEPSTTSF-KTMOCNTRSA-N Lysergic acid 7.569423069 314.1267657 C07541 0 0 ZAGRKAFMISFKIO-LNUXAPHWSA-N Ile/Met/Met/Gln/Val 28.05601216 620.3020915 0 0 0 WQFZEOMKUVXDID-ZKHIMWLXSA-N Dopamine 7.576936671 153.0790042 C03758 HMDB0000073_HMDB00073 0 VYFYYTLLBUKUHU-UHFFFAOYSA-N Ala/Pro/Gln/Gln/Arg 28.06399184 598.3190177 0 0 0 BAYPGMIZHQOEEC-QXKUPLGCSA-N Cystine 16.40071851 240.0239728 C00491_C01420 HMDB0000192_HMDB00192 0 LEVWYRKDKASIDU-IMJSIDKUSA-N Adenosylhomocysteine 12.94313453 384.1220507 C00021 HMDB00939_HMDB0000939 0 ZJUKTBDSGOFHSH-WFMPWKQPSA-N Leucine 10.31553293 131.0946184 C16439_C00123_C01570 HMDB0000687_HMDB00687_HMDB0013773_HMDB0062203 LMFA01100048 ROHFNLRQFUQHCH-YFKPBYRVSA-N glutathione sulfinate 17.41621421 339.0739566 0 0 0 DMAPAHUEYHXRFI-WDSKDSINSA-L PE(14:1/22:0) 3.87314821 745.5623216 C00350 HMDB08874_HMDB0008874 LMGP02010447 BSVQKPRGDPWRBO-IQEWKVFESA-N sn-glycero-3-phospho-N-(oleoyl)ethanolamine 4.336161277 479.3012855 0 0 0 VBNXVCGZJCGEKO-MZMPXXGTSA-M Trigonelline 7.602857785 139.0633555 C01004 HMDB0000875 0 WWNNZCOKKKDOPX-UHFFFAOYSA-N 2-hydroxyparaconate 16.23108368 146.0216144 0 0 0 VCYINFNRMDFDMP-UHFFFAOYSA-M PS(20:3/22:6) 3.604817272 857.5211465 0 HMDB0012428_HMDB12428 LMGP03010619 QPQIUVRFRMEHGI-KTIJQTJVSA-N Isoleucyl-Lysine 11.93844172 259.1895533 0 HMDB0028912 0 UWBDLNOCIDGPQE-UHFFFAOYSA-N Ala/Met/Asp/Tyr 10.50932741 498.1791959 0 0 0 REAQAWSENITKJL-DDWPSWQVSA-N PS(18:2/0:0) 4.044402368 521.2753155 0 0 LMGP03050011 HLISFLFEEBTXRV-FRZHUQNDSA-N Arg/Lys/Thr/Asp 28.203565 518.2816783 0 0 0 SKRYSTIANBDSJF-MCZMQQNQSA-N CDP-Ethanolamine 16.21472382 446.0606424 C00570 HMDB01564_HMDB0001564 0 WVIMUEUQJFPNDK-PEBGCTIMSA-N 3-thiodimethylarsenopropanoic acid 15.03164695 209.9696056 0 0 LMFA00000040 ICLSKJLFAMHPGA-UHFFFAOYSA-N PA(18:1/18:1) 3.616986911 700.5049775 C00416 HMDB07861_HMDB0007862 LMGP10010036 LMYYBYHAZAFVTR-RLSIPVDZSA-N [ST (12:0) homo-seco-cholestatrien-tetrol 13.95078093 488.3129307 0 0 LMST03020315 UKQNCFNXBITWKF-JUOPNIRESA-N threo-tetruronate 16.58109056 134.0216046 0 0 0 JYPFTOPPKDHQEW-STHAYSLISA-M 9-Oxo-nonanoic acid 4.558255693 172.1099603 C16322 HMDB0094711 LMFA01060160 WLGDDELKYAWBBL-UHFFFAOYSA-N PS(20:3/22:5) 3.621950622 859.5349675 2-isocapryloyl-hydroxymethyl--butyrolactone 4.627793844 242.151748 0 0 0 REAWNMHCBIUKLZ-UHFFFAOYSA-N Lysyl-Valine 13.32874589 245.1739434 0 HMDB0028964 0 YQAIUOWPSUOINN-UHFFFAOYSA-N 1-Oleoylglycerophosphoserine 4.035125587 523.2907672 0 HMDB0061694 LMGP03050001 JZWNYZVVZXZRRH-UHFFFAOYSA-N Valine 12.09334479 117.0790028 C16436_C06417_C00183 HMDB00883_HMDB0000883 LMFA01100046 KZSNJWFQEVHDMF-BYPYZUCNSA-N TG(14:0/15:0/22:5) 4.208375532 874.6815423 0 HMDB0042118 LMGL03014192 OTBZLUUCZPBSNU-WKQINSMFSA-N Theanine 9.179187959 174.1004266 C01047 HMDB0034365 0 DATAGRPVKZEWHA-YFKPBYRVSA-N PE(31:4) 7.582571072 669.4362036 0 0 LMGP02010394 LJRKKSBIPGDNNM-FCDKFIKWSA-N Arachidic acid 3.728895423 312.3029918 C06425 HMDB02212_HMDB0002212 LMFA01010020_LMFA01010049 VKOBVWXKNCXXDE-UHFFFAOYSA-N ancymidol 4.47076367 256.1208718 0 0 0 HUTDUHSNJYTCAR-UHFFFAOYSA-N N-Lignoceroylsphingosine 3.865942228 649.6360372 C00195 HMDB0004956_HMDB00831_HMDB0000831_HMDB04956 LMSP02010012 ZJVVOYPTFQEGPH-UHFFFAOYSA-N Orotidine 12.47074458 288.0594885 C01103 HMDB00788_HMDB0000788 0 FKCRAVPPBFWEJD-XVFCMESISA-N 2-hydroxysuccinamate 15.00368294 133.037556 0 0 0 RTTYFXMXRFYCHM-UHFFFAOYSA-N PA(14:1/22:2) 3.617502966 698.4897302 0 HMDB0114805 LMGP10010134 URUVXHGRYHVJHP-RGWCGLOOSA-N N5-acetyl-N5-hydroxy-L-ornithine 11.22446187 190.0953966 0 0 0 LUZHSHCYVQASCO-UHFFFAOYSA-N PA(14:1/20:1) 3.62417499 672.473415 0 0 LMGP10010126 BVUVPMXWNQLWSZ-VCEJZXRASA-N N-Succinyl-L-glutamate 14.5191137 247.0692656 C05931 0 0 JCNBNOQGFSXOML-YFKPBYRVSA-N PA(P-42:4) 4.140032179 764.5725051 0 0 LMGP10030085 RLYSMZKMLSAVDA-YNURERCLSA-N Uridine 5'-monophosphate 15.20092275 324.0360263 C00105 HMDB0000288_HMDB00288 0 DJJCXFVJDGTHFX-XVFCMESISA-N 1,2-Di-(octadecadienoyl)-sn-glycero-3-phosphate 3.615042459 696.4740624 0 HMDB0031092_HMDB0114954 LMGP10010957 OBXRDFNCKFWKNY-WVZYQCMWSA-N N-(eicosanoyl)-tetradecasphing-4-enine 3.833770834 537.5117107 0 0 LMSP02010036 DLTXHYMYPKOZOA-TURZORIXSA-N PS(18:2/22:6) 3.615329742 831.5048153 0 HMDB0012406_HMDB12406 LMGP03010979 UKKRKBLKOFZCGO-NJNSWFATSA-N PS(18:0/22:4) 3.620883942 839.5684616 0 HMDB0112382 LMGP03010883 UZBGQAUYCOMBMI-FBAMSMPZSA-N PI(18:0/20:3) 3.628024401 888.5719478 C00626 HMDB0009814_HMDB09852 LMGP06010325_LMGP06010855 ZUGLBBVIAIBIKG-JOXDCNDISA-N 2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid 4.630236203 239.0793904 0 HMDB0131468 0 UFBSPOIKQBQXCT-UHFFFAOYSA-N Uridine diphosphate-N-acetylglucosamine 15.29290539 607.0816451 C00043_C01170_C00203 HMDB00290_HMDB0062760_HMDB00304_HMDB0013112_HMDB0000290_HMDB13112_HMDB0000304_HMDB0060522 LMSL01010002 LFTYTUAZOPRMMI-CFRASDGPSA-N Tarennoside 8.956890116 360.1324013 C11654 0 0 CSSBAEZXGJABKW-SWZHBTMOSA-N Ile/Ile/Ser 15.69411785 331.2111191 0 0 0 PFPUFNLHBXKPHY-HTFCKZLJSA-N 2-deoxyglucose-6-phosphate 13.87551967 246.0507296 0 0 0 VVBOYOOUAHKCCJ-UHFFFAOYSA-N N-hydroxy-N-succinylcadaverine 8.041786339 218.12658 0 0 LMFA08020187 VUXMGAKZQBQIAH-UHFFFAOYSA-N Lysyl-Glycine 16.76400593 203.1271468 0 HMDB0028951 0 HGNRJCINZYHNOU-UHFFFAOYSA-N tetrahydrogeranylgeranyl-bacteriopheophytin 3.633023244 886.5594735 0 0 0 DWXKAXDNMARDHM-UHFFFAOYSA-N 2-trans,6-trans-Farnesal 4.267228724 220.1826839 C03461 HMDB0060356 LMPR0103010012_LMPR0103010007 YHRUHBBTQZKMEX-YFVJMOTDSA-N Asn/Leu/Pro/Ser 14.63069643 429.2224636 0 0 0 BBSHAFJMSDZBHX-CYDGBPFRSA-N 2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid 4.345323673 225.1001284 0 HMDB0142154 0 BQHWFYPBSKGBMV-NSHDSACASA-N Serine 15.69417342 105.0426015 C00065_C00740_C00716 HMDB00187_HMDB03406_HMDB0062263_HMDB0003406_HMDB0000187 LMFA01100045 MTCFGRXMJLQNBG-REOHCLBHSA-N glutamyl-isopropylamide 7.673682231 188.116096 0 0 0 CABXGBMKSVRWOG-UHFFFAOYSA-N Hydroxyphenylacetylglycine 4.304111953 209.0688207 C05596 HMDB00735_HMDB0000735 0 CPPDWYIPKSSNNM-UHFFFAOYSA-N PS(18:0/22:5) 3.619304167 837.5532192 N-(4-oxoglutaryl)-L-cysteinylglycine 13.91332921 306.0525531 0 0 0 PMIVQUCENWNWHX-YFKPBYRVSA-L PE(16:0/22:4) 3.827698826 767.5460726 C00350 HMDB0008943_HMDB08969 LMGP02010532_LMGP02010116 SQGZFCFLUVPOSZ-IVQYLSTHSA-N 2-{[hydroxy(2,3,4-trimethoxyphenyl)methylidene]amino}acetic acid 4.46913632 269.0898827 0 HMDB0142117 0 WIGPKROUXMWBRT-UHFFFAOYSA-N PS(18:0/20:4) 3.626423227 811.5379498 0 HMDB0012383_HMDB12383 LMGP03010039 SVOUGFFDROZBJI-DNALCEECSA-N N-Undecylbenzenesulfonic acid 3.69599187 312.1760236 0 HMDB0032549 0 UCDCOJNNUVYFKJ-UHFFFAOYSA-N Sambutoxin 4.434145246 453.2882754 0 HMDB0041085 0 FVYDVAOTXPELMH-HMMYKYKNSA-N 3-Propylmalate 13.95495732 176.0685458 C02123 0 LMFA01170064 LOLHYFQEDPGSHZ-AKGZTFGVSA-N Glucose 6-phosphate 17.03826158 260.0296876 C00092 HMDB0001401_HMDB01401 0 NBSCHQHZLSJFNQ-GASJEMHNSA-N Cholesterol sulfate 3.610913077 466.3118739 C18043 HMDB0000653_HMDB00653 LMST05020016 BHYOQNUELFTYRT-DPAQBDIFSA-N 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan 7.579292806 356.0533682 0 0 LMPK12090048 POCRQIUFZUZJBZ-UHFFFAOYSA-N Asparagine 15.19043945 132.05354 C00152_C01905 HMDB0033780_HMDB0000168_HMDB00168 0 DCXYFEDJOCDNAF-REOHCLBHSA-N Cys/Cys/Cys/Phe/Met 10.31431872 605.1464956 0 0 0 AOMJBVUZCTXEOG-ATIWLJMLSA-N Glycerol 3-phosphate 15.12499855 172.0137193 C00093_C00623 HMDB0000126_HMDB00126 0 AWUCVROLDVIAJX-GSVOUGTGSA-N His/His/Arg/Arg/Arg 14.36180795 760.4314227 0 0 0 ZFYTZGVRAXQKEK-YFNVTMOMSA-N 6-Butyryl-5,7-dihydroxy-8-(3',3'-dimethylallyl)-4-phenylcoumarin 12.79690835 392.1618224 0 0 LMPK12100017 KWRJWFYBGIXCHJ-VAWYXSNFSA-N Monoglyceride citrate 11.30390828 266.0642404 0 HMDB0032437 0 VQENOYXMFIFHCY-UHFFFAOYSA-N kifunensine 15.55532495 268.0461697 0 0 0 OIURYJWYVIAOCW-RWOPYEJCSA-N Ile/Ile/Ile/Ile/Gln 14.83355419 598.4052143 0 0 0 UZYYQMDYBOWXIK-FNQHACSRSA-N Adrenochrome o-semiquinone 12.79047361 181.0739467 0 HMDB12883_HMDB0012883 0 YNKQTALYBHMWCC-UHFFFAOYSA-N Epsilon-(gamma-Glutamyl)-lysine 16.7418828 275.1482297 0 HMDB0003869_HMDB03869 0 JPKNLFVGUZRHOB-YUMQZZPRSA-N PE(14:0/22:5) 3.83160771 737.4990469 C00350 HMDB0008846_HMDB08877 LMGP02010450 OLTAMBWFMLAKHP-QOIQEGQCSA-N PE(18:1/18:1) 3.847997629 743.5475554 C00350 HMDB09026_HMDB0009059 LMGP02010039_LMGP02010034_LMGP02010052 MWRBNPKJOOWZPW-NYVOMTAGSA-N D-Man-4,6-pyruvate 22.63994053 286.045454 0 0 0 QVVFNJUJKXWFAU-NIUNHYIHSA-M PE(14:1/22:2) 3.848538108 741.5297233 C00350 HMDB0008876_HMDB08876 LMGP02010449 XQEKQVXPNUSEMG-UUYHJMQVSA-N tunicamine 14.21058545 311.1211887 0 0 0 VEIVJIBQYGHAIH-AXBJHQMOSA-O dehydrocheilanthifoline 12.65954114 321.099731 0 0 0 BNXZOIDSAUKXGW-UHFFFAOYSA-O 2-(4-sulfophenyl)decane 3.704653664 298.1603054 0 0 0 CKICALMPWLOSSS-UHFFFAOYSA-M PS(18:1/20:4) 3.633047031 809.5221 0 HMDB12404_HMDB0012394 LMGP03010359_LMGP03010879 PVENTVZLUAWWEI-OXBTWZGPSA-N PG(16:0/22:5) 3.553280967 796.5261555 0 HMDB10596_HMDB0010583 LMGP04010225 AUXSCXICKMGRJE-SAQQATFDSA-N PI(16:0/20:3) 3.623106548 860.5422734 C00626 HMDB09788_HMDB0009788 LMGP06010875 VZEJFGXIOVVAES-PVJQQWEWSA-N 2-Dodecylbenzenesulfonic acid 3.686557311 326.1916872 0 HMDB0031031 0 WBIQQQGBSDOWNP-UHFFFAOYSA-N PG(18:0/22:5) 3.556051182 824.5573408 0 HMDB10641_HMDB0010613 LMGP04010339 VERJFSNAZVEOPC-IFCQHGPPSA-N PE(18:1/14:0) 3.976055363 689.5008735 C00350 HMDB08987_HMDB0009052 LMGP02010622_LMGP02011199 MFWTZMQSTYTELL-XHYHITGYSA-N 1-organyl-2-acetyl-sn-glycero-3-phospholipid 13.87027384 214.0242507 0 0 0 FBIJMYWJXFJADB-RXMQYKEDSA-M Pyruvic acid 8.452833331 88.01601892 C00022 HMDB0000243_HMDB00243 LMFA01060077 LCTONWCANYUPML-UHFFFAOYSA-N PG(16:0/22:4) 3.557074411 798.5403808 0 HMDB0010581_HMDB10581 LMGP04010968 OJGRJXYPAAIUAW-YGUNRICGSA-N PS(20:3/18:3) 3.630251794 807.5057831 0 HMDB12425 LMGP03010604 NGXDZRGVXNXWSW-UHFFFAOYSA-N N5-formyl-N5-hydroxy-L-ornithine 11.79913221 176.0797143 0 0 0 KORLZEIJSHHTDW-UHFFFAOYSA-N N6-Acetyl-N6-hydroxy-L-lysine 17.68026196 204.1111032 C03955 0 0 YXKGOSZASIKYPU-ZETCQYMHSA-N DGCC(20:5/20:5) 3.913544628 819.5645677 0 0 LMGL00000133 SHMVZTSAPMILDF-GNEHRQDPSA-N Pipercyclobutanamide A 3.495330484 570.2726517 0 HMDB0040522_HMDB0036360 0 MWYIPUPDBMGRSR-KSMSJBKCSA-N Phenolsulfonphthalein 7.578214827 354.056289 C12600 0 0 BELBBZDIHDAJOR-UHFFFAOYSA-N 6,7-Dihydroxy-5,4'-dimethoxy-flavylium 10.50615162 300.0991459 0 0 LMPK12010441 XPZAWRNPMRAKDD-UHFFFAOYSA-O PS(16:0/20:4) 3.633024416 783.5064805 0 HMDB0012361_HMDB12371 LMGP03010038_LMGP03010219 DKLQKRSJZISZKW-KNFJROLASA-N Fenugreekine 13.60687681 663.1098175 0 HMDB0039421 0 LFERELMXERXKKQ-KMXXXSRASA-N PE(14:0/20:3) 3.867617843 713.5006578 C00350 HMDB0008836_HMDB08837 LMGP02010417 XWFNQNWYEQUBPP-AXXMIQHMSA-N N2-Succinyl-L-ornithine 13.83175121 232.1058435 C03415 HMDB0001199_HMDB01199 0 VWXQFHJBQHTHMK-LURJTMIESA-N Ile/Ile/Ile/Ile/Ser 15.69373834 557.3794576 0 0 0 YBFYZXNLTYGCJR-YTCCEPPISA-N 2-C-methyl-D-erythritol-2,4-cyclodiphosphate 16.08018748 277.9956653 0 0 0 SFRQRNJMIIUYDI-UHNVWZDZSA-L 1-(2-methoxy-octadecanyl)-sn-glycero-3-phosphoserine 4.381505948 541.3377139 0 0 LMGP03060017 DSQIMWJOWYOZRV-BGTNVORWSA-N PG(18:0/18:1) 3.570397604 776.5574714 0 HMDB10632_HMDB0010603 LMGP04010961 DLNHWYPDKXOVLH-KBTQSRGQSA-N 4-Amino-4-deoxychorismate 13.74631786 225.0636894 C11355 0 0 OIUJHGOLFKDBSU-HTQZYQBOSA-N His/Ile/Ile/Arg/Arg 10.34438927 693.439628 0 0 0 IUXPCRXHPFDXAW-CQETUWSJSA-N PC(15:0/18:4) 3.826663689 739.5156756 C00157 HMDB07943_HMDB0007943 LMGP01011446_LMGP01011418 DPPYJZPUMHOJFQ-IASQADCASA-N Ala/Ala/Asp/Tyr 11.20356496 438.1754865 0 0 0 POMJJCKIMFKZEQ-NUZBWSBOSA-N 3-[4-amino-3-hydroxybutyl]-hydroxy-carbamoyl-propanoate 11.21515416 220.1058705 0 0 0 URHGTJHSHKLWGZ-UHFFFAOYSA-N 15(R)-hydroperoxy-EPE 10.50320772 238.0985733 0 HMDB0062295 0 JKMHFZQWWAIEOD-UHFFFAOYSA-N Ala/Leu/Thr/Ala 13.95145057 374.2167127 0 0 0 BDAGVICMEUTBGG-SVNGYHJRSA-N Isoleucyl-Alanine 7.584159488 202.1316883 0 HMDB0028900 0 RCFDOSNHHZGBOY-UHFFFAOYSA-N 5-epi-valiolone 7-phosphate 22.04399995 272.029904 0 0 0 WBHJALJLPRKCBI-BNHYGAARSA-L Sulfinpyrazone sulfide 16.0808326 388.1249315 0 HMDB0060943 0 PLGXGMUJUXKCDD-UHFFFAOYSA-N Ternatin C5 13.59771307 874.2003628 C16303 0 LMPK12010333 WTWWJFYJOBVFTF-UHFFFAOYSA-O Ophthalmic acid 13.11394526 289.1275488 0 HMDB05765_HMDB0005765 0 JCMUOFQHZLPHQP-BQBZGAKWSA-N cyclopropane phosphatidylglycerol (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo) 3.564322027 746.5108784 CMP-2-aminoethylphosphonate 15.03743097 430.0657207 C05673 HMDB0060067 0 FBADRUOBFLBKJQ-PEBGCTIMSA-N 4'-Phosphopantothenate 15.32565064 299.0770943 C03492 HMDB0001016_HMDB0062700_HMDB01016 0 XHFVGHPGDLDEQO-UHFFFAOYSA-N Cys/Gly/Trp/Trp/Trp 10.55748752 736.2791423 0 0 0 UPYXZKMZKYBICA-MKKRQWMVSA-N Cysteinosuccinic acid 17.67189891 237.0308152 0 HMDB0029418 0 XPKKFTKCRVIDAG-UHFFFAOYSA-N 4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoate 13.05936007 177.0638313 0 0 0 BWCRWWBHRAOURT-VYOXQMNSSA-M 2,7-Anhydro-alpha-N-acetylneuraminic acid 13.11682979 291.0954563 C04521 0 0 NCMJSVDTRDLWJE-GSQQXRCOSA-N (R) 2,3-Dihydroxy-3-methylvalerate 14.93351193 148.0733752 C04104_C06007 HMDB12140_HMDB0012140 LMFA01050452_LMFA01050469 PDGXJDXVGMHUIR-UJURSFKZSA-N 1-Stearoylglycerophosphoinositol 4.060930942 600.3274284 0 HMDB0062777_HMDB0061696_HMDB0240261 LMGP02060007_LMGP06050004 MXAFDFDAIFZFET-CZDOQZASSA-N Hydroxymethylphosphonate 14.51629352 111.9925735 C06455 0 0 GTTBQSNGUYHPNK-UHFFFAOYSA-N Sorbitol-6-phosphate 15.38510048 262.0453679 C00644_C02810_C01096 HMDB0005831_HMDB01530_HMDB05831 0 GACTWZZMVMUKNG-UHFFFAOYSA-N 4-Acetamido-2-aminobutanoic acid 11.09566345 160.0847832 C06442 HMDB0031411 0 YLZRFVZUZIJABA-YFKPBYRVSA-N PC(15:0/20:5) 3.784628587 765.531354 C00157 HMDB07951_HMDB0007951 LMGP01011425 UJMUDAMKHIWLCZ-OTHSKKDYSA-N Sanguinarine 13.85997086 331.0841433 C06162 HMDB0029367 0 INVGWHRKADIJHF-UHFFFAOYSA-N N-acetyl-tabtoxinine--lactam 15.55772974 230.0902979 0 0 0 NWALZXMQMQDKNJ-RCOVLWMOSA-M Ala/Glu/Ile/Pro/Thr 4.627016086 529.2745486 0 0 0 WMUYDCBTADWQHV-CRADAHJUSA-N Sedoheptulose 7-phosphate(2-) 16.38358336 290.0404276 C05382 HMDB0062754 0 JDTUMPKOJBQPKX-UHFFFAOYSA-N Avenic acid A 14.64439824 322.1379174 0 HMDB0030416 0 QUKMQOBHQMWLLR-UHFFFAOYSA-N 1-amino-2-phosphorylethylphosphonate 14.12622715 220.9857804 0 0 0 AJBXZWTWPNKINS-UHFFFAOYSA-K (2R,4S)-2,4-Diaminopentanoate 24.07873128 132.0899341 C03943 0 0 PCEJMSIIDXUDSN-IUYQGCFVSA-N 1-Stearoylglycerophosphoglycerol 3.750728562 512.311237 0 HMDB0061697 LMGP04050009 HFJVKBVEKQHVTO-UHFFFAOYSA-N ribose 1,3-cyclic phosphate 14.72998864 212.0086697 0 0 0 ONTWKCPWRKFYOT-SOOFDHNKSA-M LysoPE(0:0/20:4) 4.314110701 501.2849147 0 HMDB0011488_HMDB11487 LMGP02050052 BAKUYTLDCVITBO-YSKCIPFOSA-N Glutaminyltyrosine 7.944767234 309.1325776 0 HMDB0028809 0 KGNSGRRALVIRGR-QWRGUYRKSA-N 2,4-dihydroxypent-2-enoate 14.62034557 132.0423322 0 0 0 WGHYUNJQQDIHSV-RQOWECAXSA-M PG(16:0/18:1) 3.568722607 748.5264206 C13883 HMDB10574_HMDB0010574_HMDB10573 LMGP04010008_LMGP04010002_LMGP04010987 PAZGBAOHGQRCBP-HGWHEPCSSA-N (3S,8R,9S)-3,9-dihydroxy-4,8-dimethyldeca-4,6-dienoate 4.618434679 228.1362579 0 0 0 PHOAMEKMPAELJD-NEPIEDEQSA-M Asp/Leu/Lys/Asp 13.92209694 489.2442476 0 0 0 JOSPUNDYBRDCNW-XUXIUFHCSA-N 2,3-diacetamido-2,3-dideoxy--D-mannuronate 17.04124407 276.0960342 0 0 0 SOXOUCOZZYMXPU-FVAYPZGXSA-M Glutamic acid 14.61805204 147.0532262 C00217_C00025_C00302 HMDB0000148_HMDB00148_HMDB03339_HMDB0060475_HMDB0003339 0 WHUUTDBJXJRKMK-VKHMYHEASA-N gamma-Glutamylglycine 16.52254106 204.0746551 0 HMDB0011667_HMDB11667 0 ACIJGUBIMXQCMF-BYPYZUCNSA-N Oleic acid 3.754545128 282.2558666 C01712_C00712_C08363_C08367 HMDB02080_HMDB0041480_HMDB0002080_HMDB0240219_HMDB03231_HMDB0062242_HMDB0062703_HMDB0062218_HMDB00573_HMDB0003231_HMDB0000207_HMDB0000573_HMDB00207 LMFA01030002_LMFA01030069_LMFA01030062_LMFA01030075_LMFA01030065_LMFA01030067_LMFA01031090_LMFA01030066_LMFA01030061_LMFA01030068_LMFA01030080_LMFA01030078_LMFA01030881_LMFA01030292_LMFA01030293_LMFA01030295_LMFA01030077_LMFA01030810_LMFA01030074_LMFA01030071_LMFA01030081_LMFA01030079_LMFA01030296_LMFA01030076_LMFA01030290_LMFA01030073_LMFA01030064_LMFA01030294_LMFA01030882_LMFA01030070_LMFA01030063_LMFA01030895_LMFA01030291_LMFA01030880_LMFA01030763 ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 3.798364276 484.2802581 0 0 LMGP04050008 BVJSKAUUFXBDOB-LEWJYISDSA-N 1-(sn-Glycero-3-phospho)-myo-inositol 16.11594118 334.0667813 C01225 HMDB11649_HMDB0011649 0 BMVUIWJCUQSHLZ-UJGXJMNGSA-N Vitamin A 3.734338688 286.2297206 C00473_C19962_C00899_C16682 HMDB0006217_HMDB06217_HMDB0000305_HMDB06221_HMDB0006216_HMDB00305_HMDB0006221_HMDB06216 LMPR01090005_LMPR01090001_LMPR01090011_LMPR01090009 FPIPGXGPPPQFEQ-OVSJKPMPSA-N Cys/Cys/Cys/Asn/Tyr 9.827347565 604.143934 0 0 0 OBXVTCLCICRRLH-QXKUPLGCSA-N Glu/Ile/Ile/Ile/Ile 14.64720292 599.3892355 0 0 0 UEZBKGPJHWDYJJ-FNQHACSRSA-N Ile/Ile/Ile/Ile/Asn 15.19172977 584.390068 0 0 0 ZHBKWDGNAMBSJE-UPBZFLHXSA-N Dihydroxyacetone phosphate 15.52269461 169.9980778 C00111 HMDB0001473_HMDB01473 0 GNGACRATGGDKBX-UHFFFAOYSA-N kauralexin A1 3.834713771 304.2405711 0 0 0 KNCGYSOHQZGPKT-UHFFFAOYSA-M aurothioglucose 14.63038818 391.9998311 0 0 0 XHVAWZZCDCWGBK-WYRLRVFGSA-M 3-Deoxy-D-manno-octulosonate 8-phosphate 16.68127093 320.0512625 C04478 0 0 IZZNRKJLBIYBJN-XMABDTGBSA-N 4-Octylphenol 4.597547073 206.1670799 C14132 0 0 NTDQQZYCCIDJRK-UHFFFAOYSA-N Phosphodimethylethanolamine 14.53814139 169.0503217 C13482 HMDB0060244 0 BLHVJAAEHMLMOI-UHFFFAOYSA-N glycerophosphoserine 15.37747076 259.0457576 0 0 0 ZWZWYGMENQVNFU-UHFFFAOYSA-N Ribose 5-phosphate 15.81045361 230.0191941 C00117 HMDB01548_HMDB0001548 0 KTVPXOYAKDPRHY-SOOFDHNKSA-N coptisine 13.50472739 319.084142 0 0 0 XYHOBCMEDLZUMP-UHFFFAOYSA-N beta-aspartyl-L-leucine 13.26010357 246.1215493 0 HMDB11166_HMDB0011166 0 IYJILWQAFPUBHP-UHFFFAOYSA-N Lysine 22.71741888 146.1055743 C00047_C00739 HMDB0062809_HMDB00182_HMDB0000182_HMDB0142894_HMDB03405_HMDB0003405 0 KDXKERNSBIXSRK-YFKPBYRVSA-N O-Succinyl-L-homoserine 14.06357386 219.0742688 C05701_C01118 0 0 GNISQJGXJIDKDJ-YFKPBYRVSA-N N-Acetylglutamic acid 14.23493647 189.0637268 C00624 HMDB01138_HMDB0001138 0 RFMMMVDNIPUKGG-UHFFFAOYSA-N Asn/Gln/Gln/Tyr/Tyr 10.53714647 714.2977601 0 0 0 OSHSPDPZZKYAOF-LSBAASHUSA-N Carglumic acid 16.94988679 190.0591178 C05829 HMDB0015673_HMDB0062795 0 LCQLHJZYVOQKHU-VKHMYHEASA-N METABOLITES_END #END