#METABOLOMICS WORKBENCH petersoa2012_20210513_173908_mwtab.txt DATATRACK_ID:2640 STUDY_ID:ST001788 ANALYSIS_ID:AN002900 PROJECT_ID:000000 VERSION 1 CREATED_ON May 14, 2021, 10:17 am #PROJECT PR:PROJECT_SUMMARY Macrophages have important roles in the immune system including clearing PR:PROJECT_SUMMARY pathogens and wound healing. Metabolic phenotypes have been associated with PR:PROJECT_SUMMARY functional phenotypes, where pro-inflammatory macrophages have an increased rate PR:PROJECT_SUMMARY of glycolysis and anti-inflammatory macrophages primarily use oxidative PR:PROJECT_SUMMARY phosphorylation. β-adrenoceptor (βAR) signalling in macrophages has been PR:PROJECT_SUMMARY implicated in disease states such as cancer, atherosclerosis and rheumatoid PR:PROJECT_SUMMARY arthritis. The impact of β-adrenoceptor signalling on macrophage metabolism has PR:PROJECT_SUMMARY not been defined. Here we expand on defining the phenotype of macrophages PR:PROJECT_SUMMARY treated with isoprenaline and describe the impact that βAR signalling has on PR:PROJECT_SUMMARY the metabolome and proteome. We found that βAR signalling alters proteins PR:PROJECT_SUMMARY involved in cytoskeletal rearrangement and redox control of the cell. We showed PR:PROJECT_SUMMARY that βAR signalling in macrophages shifts glucose metabolism from glycolysis PR:PROJECT_SUMMARY towards the tricarboxylic acid cycle and pentose phosphate pathways. We also PR:PROJECT_SUMMARY show that βAR signalling perturbs purine metabolism by accumulating adenylate PR:PROJECT_SUMMARY pools. Taken together these results indicate that βAR signalling shifts PR:PROJECT_SUMMARY metabolism to support redox perturbations and upregulate proteins involved in PR:PROJECT_SUMMARY cytoskeletal changes that may impact migration and phagocytosis processes. PR:INSTITUTE Monash University PR:FIRST_NAME Amanda PR:ADDRESS Drug delivery, disposition and dynamics, Pharmacy and Pharmaceutical Sciences, PR:ADDRESS 381 Royal Parade, Parkville, Victoria, 3052, Australia PR:EMAIL amanda.peterson@monash.edu PR:PHONE 99039282 PR:PROJECT_TITLE β-Adrenergic regulation of metabolism in macrophages PR:LAST_NAME Peterson #STUDY ST:STUDY_TITLE β-Adrenergic regulation of metabolism in macrophages (part-IV) ST:STUDY_SUMMARY Macrophages have important roles in the immune system including clearing ST:STUDY_SUMMARY pathogens and wound healing. Metabolic phenotypes have been associated with ST:STUDY_SUMMARY functional phenotypes, where pro-inflammatory macrophages have an increased rate ST:STUDY_SUMMARY of glycolysis and anti-inflammatory macrophages primarily use oxidative ST:STUDY_SUMMARY phosphorylation. β-adrenoceptor (βAR) signalling in macrophages has been ST:STUDY_SUMMARY implicated in disease states such as cancer, atherosclerosis and rheumatoid ST:STUDY_SUMMARY arthritis. The impact of β-adrenoceptor signalling on macrophage metabolism has ST:STUDY_SUMMARY not been defined. Here we expand on defining the phenotype of macrophages ST:STUDY_SUMMARY treated with isoprenaline and describe the impact that βAR signalling has on ST:STUDY_SUMMARY the metabolome and proteome. We found that βAR signalling alters proteins ST:STUDY_SUMMARY involved in cytoskeletal rearrangement and redox control of the cell. We showed ST:STUDY_SUMMARY that βAR signalling in macrophages shifts glucose metabolism from glycolysis ST:STUDY_SUMMARY towards the tricarboxylic acid cycle and pentose phosphate pathways. We also ST:STUDY_SUMMARY show that βAR signalling perturbs purine metabolism by accumulating adenylate ST:STUDY_SUMMARY pools. Taken together these results indicate that βAR signalling shifts ST:STUDY_SUMMARY metabolism to support redox perturbations and upregulate proteins involved in ST:STUDY_SUMMARY cytoskeletal changes that may impact migration and phagocytosis processes. ST:INSTITUTE Monash University ST:LAST_NAME Peterson ST:FIRST_NAME Amanda ST:ADDRESS Drug delivery, disposition and dynamics, Pharmacy and Pharmaceutical Sciences, ST:ADDRESS 381 Royal Parade, Parkville, Victoria, 3052, Australia ST:EMAIL amanda.peterson@monash.edu ST:PHONE 99039282 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #FACTORS #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_labcontrol_1 treatment:Control_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=CP_labcontrol_1 SUBJECT_SAMPLE_FACTORS - CP_labcontrol_2 treatment:Control_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=CP_labcontrol_2 SUBJECT_SAMPLE_FACTORS - CP_labcontrol_3 treatment:Control_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=CP_labcontrol_3 SUBJECT_SAMPLE_FACTORS - CP_labcontrol_4 treatment:Control_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=CP_labcontrol_4 SUBJECT_SAMPLE_FACTORS - CP_labisoprenaline_1 treatment:Isoprenaline_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=CP_labisoprenaline_1 SUBJECT_SAMPLE_FACTORS - CP_labisoprenaline_2 treatment:Isoprenaline_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=CP_labisoprenaline_2 SUBJECT_SAMPLE_FACTORS - CP_labisoprenaline_3 treatment:Isoprenaline_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=CP_labisoprenaline_3 SUBJECT_SAMPLE_FACTORS - CP_labisoprenaline_4 treatment:Isoprenaline_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=CP_labisoprenaline_4 SUBJECT_SAMPLE_FACTORS - M_labcontrol_1 treatment:Control_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=M_labcontrol_1 SUBJECT_SAMPLE_FACTORS - M_labcontrol_2 treatment:Control_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=M_labcontrol_2 SUBJECT_SAMPLE_FACTORS - M_labcontrol_3 treatment:Control_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=M_labcontrol_3 SUBJECT_SAMPLE_FACTORS - M_labcontrol_4 treatment:Control_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=M_labcontrol_4 SUBJECT_SAMPLE_FACTORS - M_labisoprenaline_1 treatment:Isoprenaline_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=M_labisoprenaline_1 SUBJECT_SAMPLE_FACTORS - M_labisoprenaline_2 treatment:Isoprenaline_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=M_labisoprenaline_2 SUBJECT_SAMPLE_FACTORS - M_labisoprenaline_3 treatment:Isoprenaline_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=M_labisoprenaline_3 SUBJECT_SAMPLE_FACTORS - M_labisoprenaline_4 treatment:Isoprenaline_13C-Glucose_4hr Experiment=3; RAW_FILE_NAME=M_labisoprenaline_4 #COLLECTION CO:COLLECTION_SUMMARY 500 μL of culture medium was collected and centrifuged for 5 minutes at 200 x g CO:COLLECTION_SUMMARY at 4°C. 20 μL of the supernatant is transferred to a new Eppendorf tube where CO:COLLECTION_SUMMARY 180 μL of 50:50, methanol: acetonitrile (ACN) containing 1 μM internal CO:COLLECTION_SUMMARY standards (CHAPS, CAPS, PIPES and TRIS) is added. The samples are placed on a CO:COLLECTION_SUMMARY shaker for 30 minutes. Samples were then vortexed for 30 seconds before CO:COLLECTION_SUMMARY centrifuging at 20,000 x g for 10 minutes at 4°C. 160 μL of supernatant was CO:COLLECTION_SUMMARY transferred to a plastic LC-MS vial and stored at -80°C until LC-MS analysis. CO:SAMPLE_TYPE Macrophages #TREATMENT TR:TREATMENT_SUMMARY Differentiated macrophage-like cells (9.9x106) were seeded onto TR:TREATMENT_SUMMARY fibronectin-coated glass dishes. After 24 hours in culture, cells were treated TR:TREATMENT_SUMMARY with 1 µM isoprenaline (or vehicle) for 20 hours and 11 mM U-13C6-D-Glucose TR:TREATMENT_SUMMARY labelled medium was spiked in for the final 4 hours (to give a final ratio of TR:TREATMENT_SUMMARY 50:50 of U-13C and U-12C D-glucose). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 500 μL of culture medium was collected and centrifuged for 5 minutes at 200 x g SP:SAMPLEPREP_SUMMARY at 4°C. 20 μL of the supernatant is transferred to a new Eppendorf tube where SP:SAMPLEPREP_SUMMARY 180 μL of 50:50, methanol: acetonitrile (ACN) containing 1 μM internal SP:SAMPLEPREP_SUMMARY standards (CHAPS, CAPS, PIPES and TRIS) is added. The samples are placed on a SP:SAMPLEPREP_SUMMARY shaker for 30 minutes. Samples were then vortexed for 30 seconds before SP:SAMPLEPREP_SUMMARY centrifuging at 20,000 x g for 10 minutes at 4°C. 160 μL of supernatant was SP:SAMPLEPREP_SUMMARY transferred to a plastic LC-MS vial and stored at -80°C until LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME ZIC-pHILIC (150 mm x 4.6 mm, 5 µm) #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 Mass spectrometry was performed in polarity switching mode, with the following MS:MS_COMMENTS settings: resolution 35 000, AGC 1x106, m/z range 85-1275, sheath gas 50, MS:MS_COMMENTS auxiliary gas 20, sweep gas 2, probe temperature 150 °C, and capillary MS:MS_COMMENTS temperature 300 °C. For positive ionisation mode the source voltage was set at MS:MS_COMMENTS +4 kV and the S-lens voltage at +50 V. For negative ionisation mode the source MS:MS_COMMENTS voltage was set at -3.5 kV and the S-lens voltage at -50 V. Mass calibration was MS:MS_COMMENTS performed for each polarity before running a metabolomics batch to ensure mass MS:MS_COMMENTS accuracy of < 2 ppm. Approximately 300 authentic metabolite standards were MS:MS_COMMENTS analysed at the start of each batch to provide accurate retention times to MS:MS_COMMENTS facilitate metabolite identification. Metabolomics samples were analysed in MS:MS_COMMENTS random order with periodic injections of the pooled QC, and blank samples, to MS:MS_COMMENTS assess analytical quality and aid downstream metabolite identification MS:MS_COMMENTS procedures. Metabolomics LC-MS Data Processing Raw metabolite data was processed MS:MS_COMMENTS using XCMS (Centwave) software for peak picking and mzMatch.R software for MS:MS_COMMENTS alignment and annotation of related metabolite peaks. Metabolites were then MS:MS_COMMENTS identified using the Excel-based IDEOM software by matching the mass of each MS:MS_COMMENTS peak and its retention time with a database, using a mass accuracy window of 2 MS:MS_COMMENTS ppm and a retention time window of 5% for metabolites matching authentic MS:MS_COMMENTS standards, and 35% for other putative metabolites based on a retention time MS:MS_COMMENTS prediction model (15). Noise and mass spectrometry artefacts were filtered using MS:MS_COMMENTS previously described algorithms (15, 16) to minimise false identifications. MS:MS_COMMENTS Detection of stable isotope labelled metabolite peaks were performed using MS:MS_COMMENTS mzMatch-ISO (17). Initial statistical analysis was performed with IDEOM using MS:MS_COMMENTS peak intensities (height) for all detected putative metabolites. Untargeted MS:MS_COMMENTS multivariate analysis was performed using MetaboAnalyst 4.0 (18), where the MS:MS_COMMENTS complete data sets were also analysed using enrichment analysis and pathway MS:MS_COMMENTS analysis functions (19, 20). Further analysis was undertaken using TraceFinderTM MS:MS_COMMENTS (Thermo) to obtain manually curated accurate peak areas for targeted univariate MS:MS_COMMENTS analyses for metabolites in key pathways. Metabolomics data are presented as MS:MS_COMMENTS fold-change values from 2 individual experiments, each with 4 replicates. MS:MS_COMMENTS Labelled metabolomics data is from a single metabolomics experiment and MS:MS_COMMENTS presented as a mean ± SD. Differences were determined using Student’s t-test MS:MS_COMMENTS where significant interactions were observed. Significance was determined at p MS:MS_COMMENTS values < 0.05. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Intensity MS_METABOLITE_DATA_START Samples CP_labcontrol_1 CP_labcontrol_2 CP_labcontrol_3 CP_labcontrol_4 CP_labisoprenaline_1 CP_labisoprenaline_2 CP_labisoprenaline_3 CP_labisoprenaline_4 M_labcontrol_1 M_labcontrol_2 M_labcontrol_3 M_labcontrol_4 M_labisoprenaline_1 M_labisoprenaline_2 M_labisoprenaline_3 M_labisoprenaline_4 Factors treatment:Control_13C-Glucose_4hr treatment:Control_13C-Glucose_4hr treatment:Control_13C-Glucose_4hr treatment:Control_13C-Glucose_4hr treatment:Isoprenaline_13C-Glucose_4hr treatment:Isoprenaline_13C-Glucose_4hr treatment:Isoprenaline_13C-Glucose_4hr treatment:Isoprenaline_13C-Glucose_4hr treatment:Control_13C-Glucose_4hr treatment:Control_13C-Glucose_4hr treatment:Control_13C-Glucose_4hr treatment:Control_13C-Glucose_4hr treatment:Isoprenaline_13C-Glucose_4hr treatment:Isoprenaline_13C-Glucose_4hr treatment:Isoprenaline_13C-Glucose_4hr treatment:Isoprenaline_13C-Glucose_4hr 3-Hydroxypropenoate 0 117415 0 0 60790 0 132551 46252 87111 142223 203846 202662 192804 90563 259415 0 quinolin-2(1H)-one 0 0 0 25868 29048 22232 0 0 215204 129571 230597 198087 170724 70495 203654 136207 sodium dodecyl sulfate 4490434 6464887 4531323 4838385 18632598 7448298 6234834 5773357 3880165 3332143 6435358 2167397 2668588 1315939 3769562 4256662 3-sulfopropanoate 0 280563 67904 0 304129 0 315481 0 37969 170515 38009 38614 198104 23717 4402 7064 Ptaerochromenol 12071 226408 141579 13435 294419 35770 276403 64364 699935 769884 734662 781473 693976 474130 104011 89839 Hydroxyacetone phosphate 0 113447 0 0 100755 0 88009 0 0 0 0 0 12954 0 0 0 1(2H)-Isoquinolinone 180547 150811 213520 191252 200612 164471 554733 252276 264459 202732 187004 217972 180436 60655 156302 191721 1,4-Bis(2-ethylhexyl) sulfosuccinate 19742 50985 66464 32077 76320 43458 78141 59551 80684 37723 33011 20283 24135 16702 59332 37216 N-Decanoylglycine 293126 447422 368165 480423 578103 362407 888988 538550 122057 120099 126617 147316 97109 64510 147931 174875 Vinylacetylglycine 51956 70276 77235 78816 103538 112616 91390 105800 12459 12023 12608 12857 11685 14148 15494 16334 2-Dehydro-D-xylonate 52836 85242 62518 53178 89470 52494 121099 91573 48158 76309 36993 48413 66366 19895 9740 9447 2,5,6-Trihydroxy-5,6-dihydroquinoline 0 12451 27926 0 31076 0 25139 0 171283 192341 178641 194252 192582 105348 90381 94031 4-Hydroxyhexan-3-one 283238 263807 234741 204023 199321 237974 237876 621297 1097251 1504591 1196934 1414951 1312125 225775 1458919 1591746 Miroestrol 0 145575 110472 18276 133069 31296 111790 78257 25373 39746 30655 21376 26346 18041 18608 0 3-Succinoylpyridine 43053 26505 30535 33485 48901 41742 32743 47428 244975 249628 276944 268682 235761 175739 268159 256584 Valerylglycine 89681 93324 44097 50108 63187 80496 141773 68660 78413 90628 85526 91407 85701 48192 75917 88139 Homophytanicacid 79034 90023 59660 59475 106354 85394 89828 80414 38112 37614 22100 31737 24903 11527 34510 39004 D-Thevetose 48309 74074 62159 71309 76661 73554 89819 79601 15220 16886 19870 14598 18963 18875 18289 16636 2,7-Anhydro-alpha-N-acetylneuraminic acid 0 257148 185331 0 328665 0 221417 0 12305 24090 16389 17810 26013 0 0 0 Diisobutyl adipate 91710 359513 326536 305232 238727 386362 503879 138601 12059 19658 15483 15883 14688 16244 15371 18334 N-Acetylanthranilate 1335254 1010506 902216 807203 1423015 1282864 967029 1060580 3999320 4435839 4296221 4468026 4220494 2220029 4894525 4457688 Valproylglycine 249592 319509 240469 324762 264821 366925 341335 326162 96980 99965 95629 94512 110772 62573 121797 111317 chlorosuccinate 224175 546717 353392 236220 509873 245574 412456 384577 0 0 0 0 0 0 0 0 3-Methyleneoxindole 300711 361440 593431 489288 495557 467229 554733 468595 153875 140910 104470 135270 106258 60655 97251 125705 N-Acetyl-L-leucine 161600 135520 182176 262462 220827 183489 186497 244319 72484 88868 111059 105303 83278 68253 132892 86167 trans-3-Octenedioic acid 0 261387 50492 0 209181 0 191491 68898 38871 41624 70843 48700 72105 58698 0 0 5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one 1177164 1969461 2329329 1650958 1378918 2691616 2607472 1243807 20326 18912 23532 22485 26574 20797 28356 22931 Phytuberin 2257124 2180758 2186121 2006290 2430302 1984113 3003658 2095294 1020110 722981 906581 702043 615942 506305 645928 746643 3-Dehydrocarnitine 71765 118600 99343 96408 58398 139751 175306 50980 11075 11230 11763 9833 6776 9904 12240 10659 L-5-Carboxymethylhydantoin 499810 629266 604280 610986 716195 629649 671786 531857 0 0 0 0 0 0 0 0 Arecoline 142292 155183 134076 131634 152414 139679 163166 156477 285880 335172 319558 374827 327028 168381 388956 404595 13-14-DihydroPGF-1a 212775 190872 214223 181323 141715 224887 247104 252187 0 0 0 0 0 0 0 0 isophthalate 731558 998849 1195016 741702 1059487 838543 1050547 1003432 893489 1130408 915228 924048 1083462 806666 488743 450831 7-methylsulfinylheptyl glucosinolate 303680 500238 518774 562969 534672 546405 305924 644045 0 0 0 0 0 0 0 0 Bakkenolide A 518487 454287 474492 418020 591330 459430 378250 574934 349227 344809 323311 382563 346890 350475 363659 469641 beta-D-Digitalopyranose 118992 150156 132398 138962 158647 145186 136474 134893 19862 19057 18931 25046 21591 18162 19815 20923 Paeonoside 367633 338121 393071 328272 326167 347342 453263 388075 4872 6538 10585 12652 5534 0 5205 7250 (+)-Neomenthyl O-beta-D-glucoside 151712 159608 191835 158345 140635 151294 167178 240248 0 0 0 0 0 15866 0 0 Capryloylglycine 306607 318617 354029 307064 338079 314908 393324 311618 289696 330192 306676 258447 267740 163939 336067 297775 3-(Pyrazol-1-yl)-L-alanine 1220270 1094518 1254511 930559 2006978 1383024 1435902 1128058 2347490 2881963 2279812 2383976 3857007 1457627 2487277 2356794 methylmethanesulfonate 193049 210713 220038 216706 220152 234875 204981 217950 191250 177459 178662 186140 170395 125657 181875 200035 7-Hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one 179172 90812 174456 149822 185605 97813 157967 176418 0 0 0 0 0 0 0 0 nonulose 9-phosphate 337786 600314 438378 288433 654119 195692 593068 284817 0 0 0 0 0 0 0 0 GV 150013X 515505 646406 684448 445040 492832 596873 734192 550933 18993 21177 22371 12503 14468 14812 13820 10819 hexadecanedioate 354481 430840 389940 341544 380448 323711 293600 574101 230080 171280 152270 364572 162617 104104 177136 241224 Monomethyl sulfate 130224 160714 146755 146409 139964 137173 187161 140283 15972 15467 15572 19752 17223 9700 22158 23577 (3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate 849812 778473 759966 766810 872349 771227 771041 848989 20939 10133 0 0 8553 0 11101 17397 Isoamyl formate 289461 363382 509513 499777 360742 418009 318101 621297 40589 35638 34243 33590 38311 86617 37549 36467 ethanesulfonate 193049 207002 192132 216706 219796 194378 203461 217950 158194 177459 178662 186140 170395 125430 181875 192708 bacimethrin 54104 59888 50724 68682 50826 71767 61235 57007 84638 93767 85199 98620 89651 65958 105511 97257 D-2-Hydroxyisocaproate 108836 169852 173458 105839 102071 182928 200336 87053 6484 10793 10704 10478 11273 5224 12395 14132 Hexanoylglycine 161613 166703 176617 156388 197707 168588 136443 174949 46572 43472 52218 52052 52048 41244 49162 50685 Methylacetoacetic acid 790158 476169 666241 433651 461856 635952 652377 674487 102957 106121 99524 117524 104610 134457 158816 168915 N-Nonanoylglycine 725229 767127 688612 704969 755988 675674 750390 761398 497933 462683 764401 703169 597126 247937 505941 632111 2-oxopenta-3,4-dienoate 683350 660990 580887 730425 741532 679808 617051 819677 0 0 0 0 0 0 0 0 allylcysteine 150019 35329 258741 121783 104605 156832 267836 46229 0 0 0 0 0 0 0 0 N-Undecanoylglycine 1239103 2261300 1663381 1554919 3940236 1790357 2970739 2850343 464383 517583 618384 541874 393000 247856 550640 1281428 N-Acetyl-L-histidine 984396 696414 579758 464292 1134948 1233780 802903 667348 2737291 2538315 2751137 2614324 3032111 1922310 2816106 2671907 H2S2O3 45319 124964 71101 38769 101642 32998 104558 44990 28298 27424 32715 32593 40376 24561 15437 15442 4-Propylphenol 420226 231171 295189 219643 237498 286018 404246 255213 11474 8472 8438 10327 12157 6891 9092 13108 glutaraldehyde 2638848 1450290 2053801 1213140 1361079 1750716 2688058 1636692 10953 10630 15897 20229 12133 11813 22286 32162 6-formyl-H2-pterin 3218944 1302411 2741017 2473845 2174883 2238967 3127162 2256011 0 0 6266 5801 0 0 12658 4368 Diacetylmonoxime 149687 240896 145367 148285 241044 199770 226799 179718 36052 60348 404973 33946 231615 138849 231421 183760 10-hydroxygeraniol 284611 302925 277784 321186 264876 315211 310725 295159 36055 48235 52018 40110 50756 26448 61137 49581 beta-Cymaropyranose 536683 646363 584992 529377 631783 436345 512228 715485 280520 280049 330103 265895 291993 86107 296217 258416 3-methylphosphoenolpyruvate 258220 676140 469807 312771 568438 307925 550350 339129 6339 0 0 0 5588 0 0 0 2-oxopimelate 449190 480884 594236 619166 522801 469344 578354 564253 20590 21986 20582 20291 17550 18715 23077 22465 Dillapiole 212616 249123 226435 253329 235120 222432 262311 217512 318305 338776 323036 356330 327550 272138 355063 343724 2,3,5-Trihydroxytoluene 914951 974623 1022745 585337 821704 1203165 1302039 560327 0 0 0 15538 0 0 0 0 5-hydroxy-2,4-dioxopentanoate 481155 765331 614892 640428 658966 507933 648106 672343 0 0 0 0 0 0 0 0 5-exo-Hydroxy-1,2-campholide 503523 296938 451404 359899 339475 405890 425221 426192 28389 24723 21467 28472 23676 17151 25461 23528 sn-glycerol-1-phosphate 2372287 3643986 2513466 1747553 3879924 1244434 2742443 2300660 0 37344 22319 0 58373 0 0 0 PD 123319 407852 211241 291109 227994 186059 227383 431566 280114 0 0 0 0 0 0 0 0 Ethyl isovalerate 66271 62690 59815 62957 57383 59728 64920 66250 79184 92010 99986 103287 98343 73888 104004 109840 Rhododendrin 1926796 1698923 1786103 1477050 1559744 1720755 1732643 1779541 7766 0 0 0 0 0 0 0 N-acetyl -D- glucosaminitol 0 137662 125103 0 136453 0 121550 0 20305 29080 31306 25698 34532 12963 0 0 2-Hydroxydecanedioicacid 910839 894644 929763 1013599 962945 882413 799532 1035744 53185 55197 68974 50569 54523 45524 63049 58257 (+)-Prosopinine 215803 160353 267553 147428 184498 145733 246987 197541 14537 17802 14196 20004 15140 11872 15389 17945 CoA-glutathione 331909 353011 390412 251800 394396 244780 346712 312696 0 0 0 0 0 0 0 0 2,3-Dihydroxycyclopentaneundecanoic acid 183695 258892 204910 269934 255483 209329 164027 278042 209625 176924 139228 123004 233891 108608 110445 252316 2-chloro-3-methyl-maleylacetate 232488 210019 201349 179252 167346 289449 137994 209001 0 0 0 0 0 0 0 0 Isatin 780572 750076 954971 726202 740207 777466 765286 850926 21589 23338 29581 25651 21897 20759 27502 30254 alpha-Irone 913092 1162244 1088422 994894 941508 878429 1261276 976199 413862 461214 448663 473169 427917 389266 473273 521780 7,8-diketopelargonate 2906835 3176643 3029886 3056396 2903768 2994779 2635970 3626316 100316 101993 99111 101142 100858 59089 94575 110325 2,6-Dimethoxyphenol 868015 403518 755391 327285 387684 510262 911544 467848 4700 4852 5908 5996 4563 8364 4981 6327 2-Furoate 7871003 9266133 8916666 8138365 7804723 7565840 7936712 9748309 3840 5181 4622 4972 5720 5826 5856 5782 3-Isopropylcatechol 594362 459259 549323 533451 639248 728967 795607 674024 27950 25831 27923 27175 27381 45985 26923 25302 2-Octenedioicacid 4760455 8935034 10044500 6132537 6701098 12770136 11984148 5407785 25009 25556 25233 22000 21475 25662 13994 21207 L-lactide 279900 186643 249784 236636 177454 243900 221163 272616 44268 45507 51755 47040 51123 43729 50264 57026 Orotidine 492852 1037109 459441 476080 860731 285664 814861 400884 13274 14093 7424 13881 16840 5242 0 0 Furfural diethyl acetal 802791 729071 913375 885843 924047 791963 1049110 1113622 36452 28640 43476 33664 41004 67661 44604 36191 Picein 351759 416476 337956 320343 354982 302978 336867 369355 0 0 0 0 0 0 0 0 (-)-Menthyl O-beta-D-glucoside 417467 351613 382973 413792 343769 369111 344967 439211 25630 36199 37660 35944 36404 15866 34160 37163 polyprenylpyrophosphate 178804 208711 208256 208491 226356 174073 205559 161995 9247 15848 10509 0 0 8015 9599 0 Taurohyocholate 198759 341139 231893 211154 251420 237892 208547 237458 29486 32601 38119 34153 35323 18058 37803 32402 Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate 95541 396827 397060 292509 93438 447493 392307 190280 4594 4767 5649 6043 4299 5974 5971 5498 4-methyl-3-oxoadipate 2714307 2844568 2898023 2838082 2716991 2646729 2455215 2894270 23196 25928 24392 24059 21981 21664 23761 33642 Carpacin 610006 442902 415908 383958 480559 437059 478828 412051 22547 0 0 0 0 13848 0 0 Phenol sulfate 367422 305498 488083 458454 382951 362409 502162 282975 487940 517606 680593 550552 495371 488463 576386 537937 3-tert-Butyl-5-methylcatechol 429872 221736 301591 199734 256433 227914 375346 226132 5100 6035 5104 5265 4312 5031 7404 5087 L-Cladinose 191889 193218 184179 161499 194426 127436 175100 189037 77749 85323 74597 81503 86464 30353 79084 68096 methyl pyruvate 333818 349163 322582 256205 225706 278353 326996 347122 13177 17834 27155 20438 18737 22824 27088 32440 Ethylmethylaceticacid 118398 194458 177756 170755 137541 152431 192393 132751 167912 195776 209066 186085 197369 144615 189187 181515 Diethyl 2-methyl-3-oxosuccinate 1031196 1024205 993962 1015022 997442 1093653 953954 1120524 0 0 0 0 0 0 0 0 (2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate 2228289 2137722 2164360 2089788 2043228 2034433 1786651 2108788 25899 26736 23826 26425 29314 13230 31612 34938 trans-4-Hydroxycyclohexanecarboxylate 2611528 2802039 2722738 2647816 2524015 2523636 2175073 2725879 38466 44036 41680 50054 40517 42051 54885 51217 3-Methyladipicacid 8651052 7597390 7939441 7824491 6896934 6658759 7323451 8613684 236827 248777 286232 304773 302779 166432 417526 175394 Cytidine 2'-phosphate 104644 67248 90044 117864 74752 70275 90855 113926 0 0 0 0 0 0 0 0 2-Ethylhexyl phthalate 11783816 7275399 9802914 8033284 9378833 6515875 7721929 9914607 923793 1107084 1057474 1189688 1047731 510080 1047997 1104586 N4-(Acetyl-beta-D-glucosaminyl)asparagine 439255 556801 412297 290747 575633 197012 471571 298183 0 0 0 0 6182 0 0 0 Genipin 489997 547142 529891 519105 398842 586694 422221 711441 0 0 0 0 0 0 0 0 Oxidized Watasenia luciferin 1852521 3210888 2012129 1148286 3028426 650364 2266658 1495605 0 0 0 0 0 0 0 0 Valproicacidglucuronide 206979 203869 198701 199541 188868 180030 136301 221439 0 0 5857 7083 0 0 6047 0 Quinalphos 161936 288989 208448 299776 276575 100282 164688 319510 63095 126822 78396 78389 62357 59700 86031 107443 Cyclic ADP-ribose 354344 524452 419842 294861 527212 182782 421986 288984 0 0 0 0 0 0 0 0 itaconic anhydride 110250 107727 147045 103554 84298 101882 115828 113183 3829 3791 4763 4161 5830 5659 4975 4489 D-myo-Inositol 1,2-cyclic phosphate 29649 0 58030 59132 0 67524 0 61063 974423 1035876 1019606 1081557 1107858 494253 728421 651358 octulose 8-phosphate 452063 503706 554201 453656 549085 313397 483631 372932 0 0 0 0 0 0 0 0 3-acetamidopropanal 53312 55271 105405 105285 78112 66370 37047 97785 5330 6273 13169 14908 6885 11363 17288 16744 2-butyl-4-hydroxy-5-methyl-3(2H)-furanone 2008775 1018631 2033362 732046 958557 1239181 1758024 1101795 22054 20890 25855 21450 22378 17500 24230 24776 Ammodendrine 246236 255905 289847 246036 252364 214591 222105 216630 326594 291615 262825 261697 280941 270353 265909 339447 γ-thiomethyl glutamate 192254 261219 253458 247387 271219 179567 162471 216791 0 0 0 0 0 0 0 0 DHAP(10:0) 755889 617839 625371 633209 513040 533258 573879 663940 0 0 0 0 0 0 0 0 glycerophosphoserine 102403 197319 167046 0 209261 0 113769 81372 0 0 0 0 14005 0 0 0 beta-Citryl-L-glutamic acid 7358736 12790036 10393876 4543161 12523793 1727597 9966038 6118806 21839 25270 17617 21132 23914 4970 11933 17349 2-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate 274296 309058 496158 259473 319804 304826 290032 239174 0 8687 0 7053 9555 0 0 0 5-Hydroxymethyl-2-furaldehyde 257729 313704 222092 261782 199911 215251 216728 271346 0 0 3599 4655 0 3683 3727 5207 Berberastine 111163 62977 85236 85863 73582 55971 89696 74527 0 0 0 0 0 0 0 0 CCCP 1813646 460242 1006228 1142474 659077 987732 1316884 782820 0 0 0 0 0 0 0 0 5-6-Dihydrouridine 639812 482046 651935 549311 573850 320109 451019 607376 107747 146611 74939 93070 170775 42554 112382 208142 S-sulfanylglutathione 171793 64825 102962 94701 71868 119321 67675 105603 0 0 0 0 0 0 0 0 Acetylglycine 163911 120748 172988 159503 160611 93175 119708 140609 40623 48213 32536 40600 39855 33621 67065 59612 2-oxobut-3-enanoate 357306 433699 431056 468690 400560 275907 284608 435626 0 0 0 0 0 3528 3961 5260 Di(2-ethylhexyl) adipate 677234 492968 581624 389143 364808 455572 466615 478965 10152 24929 17740 17838 20196 14439 29656 26581 2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate 725620 643178 573697 455821 458698 464204 542977 507787 0 0 0 0 0 0 0 0 Glycerophosphoglycerol 3637354 5266880 3401428 3112735 4202144 2111253 3883834 2296226 48996 61521 47421 52147 61330 26297 0 0 1-thio-β-D-glucose 139420 474314 351427 152502 393672 72403 301543 136382 0 0 0 0 6518 0 0 0 Dibutyl adipate 1232720 1503873 1343587 1303407 1122127 1138744 838356 1250226 200071 188886 210999 168198 230678 226021 261109 308410 Patrinoside 348744 379145 292123 374623 269430 295171 240306 321469 0 0 0 0 0 0 0 0 p-Cresolglucuronide 362239 433951 521727 350207 333705 253928 278252 472162 0 0 0 0 0 0 0 0 Heptopyranosides 513578 475667 634402 545839 467206 425704 339035 507211 52959 30911 19228 12956 19153 24490 22608 19955 Nalpha-Methylhistidine 15115209 11463977 15691908 16025404 12505075 9126322 11785987 12615395 43231 48295 53038 64478 45426 25547 52307 57266 N-hydroxyisoleucine 0 103087 80219 0 121087 0 90427 62010 171543 204188 210568 186934 216584 101921 91469 78753 DL-Methionine sulfone 0 67212 0 0 126525 0 89264 0 161580 162435 159978 203700 187270 85707 33010 27465 2-sinapoyloxy-3-butenylglucosinolate 156970 138995 131948 142158 115970 78967 107039 132449 0 0 0 0 0 0 0 0 L-Glutamate methylester 4605409 3041745 4285444 4034935 3603274 2233017 2765183 3463726 74117 92601 77946 97431 96498 53383 94300 88643 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 105612 496908 207641 88234 377143 0 345777 259950 0 0 0 0 0 0 0 0 Oxoamide 1322308 853586 1057280 1102397 946153 693808 539530 1003243 67348 48221 38353 28828 51266 32839 33479 50915 Succinylacetone 955052 1174708 703416 670599 541795 542314 490024 973716 24675 20078 21770 20219 26574 23270 25607 23267 Nalpha,Nalpha-Dimethyl-L-histidine 289229 219146 290900 287855 219274 165350 174654 223336 0 0 0 0 0 0 0 0 Tauropine 447025 300584 390870 345069 314953 164401 173277 340288 19645 14792 22819 22985 18002 12462 19447 14307 2-deoxyglucose-6-phosphate 479611 1690152 460344 476804 815333 138211 612319 488819 0 0 0 0 32036 0 0 0 N-Acetyl-D-mannosaminolactone 230027 1890862 239213 196809 811867 0 681494 184825 0 84636 0 0 77379 0 0 0 N-Acetylmethionine 5860163 4028841 5803938 5579723 4135758 2386571 2957752 4327779 217885 267500 0 0 0 64063 0 120209 sn-glycero-3-Phospho-1-inositol 9928442 8021729 8120033 8096200 5872638 3908847 4545341 6092523 35718 40207 35096 27108 45369 12960 0 0 (S)-2-O-Sulfolactate 88191 109657 201108 84968 70268 63146 58894 48434 0 0 0 0 19928 0 0 0 7-Ethoxycoumarin 2294085 1064493 1368105 1548672 950472 756207 519099 802245 1946741 1918803 1475057 2068490 1357174 943099 1381530 1472948 dTDP-3-oxo-4,6-dideoxy-alpha-D-glucose 312989 170629 584002 251411 247874 0 118216 203944 0 0 0 0 0 0 0 0 methionol 0 0 0 0 0 0 0 0 0 5871 6441 5637 4126 3401 12407 11001 Octane-1,8-diol 0 0 0 0 0 0 0 0 13147 21218 16770 18435 22049 12514 18216 16920 L-Djenkolic acid 0 0 0 0 0 0 0 0 181890 303865 127935 176799 289086 69581 98516 88739 Ribothymidine 0 0 0 0 0 0 0 0 199282 208356 215240 160292 216614 0 161900 257899 Magnoshinin 0 0 0 0 0 0 0 0 2626067 2562036 2481117 2740759 2781856 3431820 4239064 3980702 2-(5'-methylthio)pentylmalate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cys-Gly 0 0 0 0 0 0 35972 0 0 0 0 0 0 0 0 0 N-Acetylindoxyl 0 0 0 0 0 0 30697 0 634769 358901 489447 524442 358934 192773 477360 475691 2-Oxobutanoate 0 82330 127942 0 128347 171252 127626 172008 919357 1067482 1352550 1328560 1428125 898336 2322497 1538517 (2S)-2-Isopropylmalate 0 107198 0 0 127016 0 87223 0 30705 135842 34347 34711 210443 25923 0 0 CMP-2-aminoethylphosphonate 0 226480 0 0 249869 0 198019 0 0 0 0 0 0 0 0 0 4-Hydroxy-2-oxopentanoate 0 62532 0 0 58467 0 62415 0 104817 137905 139780 180868 147128 96276 0 0 2-Hydroxy-2,4-pentadienoate 219138 103425 211965 195518 268516 525508 294603 213097 1142833 1441729 1958014 1512882 2102446 1094240 3047078 2074346 N-Acetyl-D-glucosamine 6-phosphate 0 448520 0 0 457811 0 310540 0 0 0 0 0 0 0 0 0 2-Oxosuccinamate 59270 108670 106533 106469 141281 204910 175222 108886 0 0 0 0 0 0 0 0 Phenylpyruvate 57076 39109 0 0 39762 32414 29666 40648 254726 82825 61843 141524 39765 32793 44579 59130 L-Aspartate 1365619 3723274 1489946 1059511 5420614 1106881 2732383 1450702 3525055 6027929 3983242 4281676 26804564 1887964 2506510 2483369 N-Acetyl-L-aspartate 38404340 333545920 38935520 22973260 377240800 14629054 177876480 31110478 399007 661201 303551 364360 3361587 157289 0 0 D-Cysteine 121405 73968 122482 76935 157689 88806 236097 64042 0 0 0 0 0 0 0 0 Hydantoin-5-propionate 1186158 1691678 1704482 1432936 2159035 2288808 1888469 1672823 0 0 0 0 0 0 0 0 4-Oxoglutaramate 78293 90475 137952 81402 229693 89966 97535 96079 148433 151075 174128 143021 129200 82592 94768 102710 (R)-2,3-Dihydroxy-3-methylpentanoate 1034118 992207 648724 1233773 886063 1413082 963358 1572682 45323 75136 65219 148579 95634 31031 62803 83684 Shikimate 0 102579 0 0 51928 0 72333 0 36590 41758 42312 46215 74647 27062 0 0 L-Glutamate 34815476 64806500 44710748 31870198 83622896 23259308 69714664 29725506 8712817 15307864 10557770 10382840 66129576 4537879 6010198 5869916 (S)-1-Pyrroline-5-carboxylate 884654 1114917 648150 1149282 903638 2890623 681606 1338389 563967 575098 603483 1191404 493699 1271676 516370 394394 3-Dehydroquinate 85259 85208 107260 66751 125453 82284 114714 76470 387828 378805 383826 444777 430554 196260 200953 191217 L-Isoleucine 8280182 6440399 8270270 7478394 9251893 9048656 7649140 8422790 13757423 16532416 16838734 17585388 15515356 8584377 17396992 16576369 Sulfoacetate 33645 50299 44847 37068 49107 30725 61856 41560 44136 137899 42569 42544 227179 39213 29074 31179 8-Methoxykynurenate 126532 0 354665 277106 238149 151544 130712 317189 365164 215794 257410 267986 204833 0 219130 238746 3-Oxo-4-methylpentanoic acid 297786 355384 326432 338639 302007 440381 397657 328121 12151 7326 0 0 10062 8917 8621 8220 5-Acetamidopentanoate 1119397 1107381 1026238 916421 1175856 980533 1094746 1262416 255075 281002 374639 341664 324371 174452 418148 386742 4-Methyl-2-oxopentanoate 8102131 13792625 11421138 11974786 12069017 10239255 12582747 14076908 285840 263264 257613 369975 252340 100601 292379 399700 L-Histidinol phosphate 697024 2142496 627558 560852 1621156 700403 1362404 660966 1091485 2861888 1114551 1252934 4406710 416704 1062752 696368 3-Indoleglycolaldehyde 276807 374816 611591 457868 459806 438510 531471 420348 136980 107641 81850 135467 87888 36712 91123 101240 3-(4-Hydroxyphenyl)pyruvate 139710 263306 273116 175282 249413 323832 317901 154549 0 0 0 0 0 0 0 0 2-Oxohept-3-enedioate 137984 185255 160309 144066 183324 148779 155596 148416 0 0 0 0 0 0 0 0 4-Imidazolone-5-propanoate 6364082 2572980 5788543 5049791 4412216 4838174 6182129 4420866 0 4757 5402 5027 4926 0 4689 5268 2-Hydroxyethanesulfonate 67581 152022 110674 78758 133454 64712 138810 69413 98751 119767 114226 116748 120821 81748 78322 75883 2-Isopropylmaleate 127102 80304 98886 87358 124973 105971 88094 88399 135726 120303 111321 119723 136869 67618 115055 106543 (S)-2-Acetolactate 448464 757011 418966 562970 549659 544259 556689 450295 411412 464216 531648 513160 605444 319375 947718 665149 (2R,3S)-3-Isopropylmalate 224516 225181 206534 207468 201965 201808 208864 216842 25345 27355 25279 23120 23052 16377 20104 26125 5-Oxoproline 29688364 17931758 32474850 24696462 26702448 28738666 24094282 21102892 37381120 41371960 60933048 45941724 46808668 34905748 50146856 41208700 Carbamoyl phosphate 372700 88582 223150 385638 99543 387992 144029 373358 249957 111303 289309 328931 18756 289532 953653 1018895 (S)-2-Aceto-2-hydroxybutanoate 2920075 2940395 2977778 2691068 2540515 2732036 2528712 2963531 117070 155787 206126 141436 96175 58924 109038 147825 [FA hydroxy(7:1/2:0)] 2,4-dihydroxy-2-heptenedioc acid 96737 113596 98464 97907 91809 93695 85806 103961 4602 4691 0 4200 0 0 5364 5192 Imidazol-5-yl-pyruvate 107709 121887 146772 99867 141690 64489 91727 134634 37770 39602 34862 45480 41656 23076 34470 28267 O-Acetylcarnitine 829346 451153 549138 502700 667086 444408 329616 645284 114397 124149 171218 0 0 28090 0 0 (2S)-2-Isopropyl-3-oxosuccinate 9910832 10833922 10777747 9831591 9016894 9018966 8870474 9435355 22600 26020 32603 22537 21158 25632 27435 64976 2-Oxoglutaramate 347239 475267 396876 394317 527576 534187 539356 458884 26867 22659 24995 23145 27814 18285 25007 24712 N-Acetyl-L-glutamate 2380666 22738170 2695919 2851366 14334534 1251571 8393640 2026687 0 204331 0 57942 454148 0 0 0 formyl-isoglutamine 112929 101399 170048 107408 123896 65544 116778 109834 0 0 5473 0 0 0 0 0 Ethanolamine phosphate 22146176 23172430 25050444 18296636 26302184 10540781 19681996 17955882 24548 36708 27439 23906 43821 9300 0 0 2-Oxoadipate 0 135333 75814 0 121489 0 46072 0 12857 11321 0 0 25180 10974 0 0 O-Acetyl-L-serine 13252273 13027379 16073140 12733974 13484560 7675462 9323201 12797534 359781 360159 277061 343974 324789 170050 234294 292462 N-Carbamyl-L-glutamate 2845388 3516498 2722586 2742296 3994231 3446193 3411710 3236555 0 0 0 0 0 0 0 0 Homoisocitrate 49644 84807 51598 36377 74703 20653 36697 37576 0 6518 0 0 21591 0 0 0 2-Hydroxy-3-(4-hydroxyphenyl)propenoate 129195 61814 99839 87063 82548 50693 63536 85296 150167 57353 58396 70931 41533 25533 35271 52244 L-Aspartate 4-semialdehyde 194334 145361 175924 181798 179382 128382 199377 156766 127346 93093 117228 116451 134289 94964 152491 168835 N-Formyl-L-methionine 2665943 2117138 2787479 2732206 2237845 1448846 1510731 2378943 357241 324010 288688 254506 295354 59008 202067 367949 (S)-3-Hydroxyisobutyrate 126726 258969 289264 273887 158440 232065 134470 168146 182055 131392 233486 122880 199789 158650 211953 198158 Phenyllactate 184009 115141 188286 142596 89194 162252 119259 88876 8437 0 4999 5933 0 4804 0 0 5-L-Glutamyl-taurine 141348 176878 135329 134407 143274 67549 92406 98938 0 0 0 0 0 0 0 0 (R)-2,3-Dihydroxy-3-methylbutanoate 171150 110743 104739 118204 91967 40860 68677 101891 12598 15269 13342 14379 16613 11092 17295 13914 3-(4-Hydroxyphenyl)lactate 7155837 3249856 4867422 5061785 3000052 2313338 2231449 3261578 1527268 894705 922065 1052268 862024 406840 741694 995159 L-Cysteine 144192 38355 88654 69861 97327 64945 79558 60607 38948 30728 26746 44068 43121 29937 50668 39203 Phenylacetylglycine 0 0 0 0 0 0 0 0 741324 987647 961359 825043 836490 20666 955138 861370 N-Hydroxy-L-tyrosine 0 0 0 0 0 0 0 0 139468 135774 137086 143837 145383 70811 133428 127210 S-Sulfo-L-cysteine 0 0 0 0 0 0 0 0 247789 898206 341955 314838 1422841 115651 54790 58507 5-Hydroxyindolepyruvate 0 0 0 0 0 0 0 0 558412 378282 534414 507479 331631 185349 454003 418015 L-Olivosyl-oleandolide 1057236 560916 564978 433011 454879 461290 882684 516241 0 0 0 0 0 0 0 0 Stealthin C 1074108 1425427 1098333 1140096 1443673 675500 934840 775135 28164 37715 50176 58024 109172 18759 82707 94093 3,6,8-Trimethylallantoin 0 296195 151570 0 314423 283581 306406 233158 0 0 0 0 0 0 0 0 Dihydroclavaminic acid 0 13180 0 0 6873 0 12271 0 171716 147444 18842 179769 99154 38391 36274 48563 Slaframine 143663 142182 126157 139686 115416 223302 146497 145963 142949 145429 155608 165358 152182 137581 151191 142338 3-Isopropylbut-3-enoic acid 63062 126137 104600 80133 132855 74353 133541 77607 18830 14333 15990 15412 13945 13929 12644 11413 5-Hydroxyferulate 2933361 3289391 3136338 3221260 3319564 2867586 2784685 3373627 186868 130530 180196 213248 164841 57529 238420 106704 3,5-dihydroxyanisole 349239 345191 360897 288812 279882 254305 412512 312840 4327 0 4390 11403 4146 4241 4167 5024 6-endo-Hydroxycineole 134611 128729 136145 123030 137317 133316 126901 131381 34995 56465 40469 50101 49324 50251 34606 29052 4-Hydroxycinnamyl alcohol 4-D-glucoside 591768 534547 588703 469757 456746 429631 529708 586242 13203 11070 7708 11695 6890 4600 8739 10568 Xanthoxin 1151325 714722 979972 588682 718065 650667 1041016 924702 183573 155739 128465 162823 202099 147252 143624 151659 6alpha-Hydroxy-castasterone 89919 17028 34272 34919 38424 23506 56742 23928 0 0 0 0 0 0 0 0 Ferulate 191808 146709 160219 378042 167072 160269 171044 167100 781183 888919 843982 1042959 873219 153034 1006762 1129502 2-Methylcitrate 0 98667 16404 0 104126 0 139281 25224 4991 20327 6203 6362 27853 0 0 0 Maleic acid 0 103464 0 0 101681 0 92718 0 16117 20795 19525 21261 21130 19507 0 0 N-Acetylneuraminate 0 120310 0 0 110971 0 96830 0 96082 143252 104195 104504 187767 61150 0 0 3-Phospho-D-glycerate 249624 1068297 637056 331264 1127519 294250 1513905 293472 0 6813 0 0 16456 0 0 0 D-Ribose 0 47494 0 0 0 0 63143 0 289564 351840 431447 277869 464179 246318 579466 329300 D-Glucose 6-phosphate 1046973 2148029 2069121 1276554 3055836 1127985 2696007 1791068 17229 18204 23397 16614 26427 6518 8515 7551 (R,R)-Tartaric acid 79934 239899 106342 67194 241102 74949 244592 85987 103343 279897 94556 116574 401620 98916 56729 56988 UDP-glucuronate 336345 552293 804234 436994 905362 335655 996265 453579 0 0 0 0 0 0 0 0 Ascorbate 0 853445 0 0 664862 0 376348 0 0 0 0 0 0 0 0 0 L-Fucose 1-phosphate 0 40604 0 0 0 0 49467 0 0 0 0 0 0 0 0 0 Succinate 3135634 3018957 2864552 3338802 4495132 3073105 3441826 3998324 1353587 1745724 1604604 1631105 1892661 746600 1641391 1668257 (R)-Lactate 742257 1992449 1063882 973787 1747721 917119 1948876 1153146 1963908 2626485 2837291 2819279 2978906 1675037 4267979 3100117 D-Glucose 1245205 469089 1478758 1095404 929882 1839381 911200 1297071 5510645 7309781 8352079 7524540 9324411 5321300 17253948 13000433 D-Xylulose 0 199845 148096 0 232038 0 171473 0 90914 116310 115342 129350 113996 66738 0 0 cis-Aconitate 1794235 3339625 3815326 1489497 5348881 853642 3534077 2113886 179398 431338 164850 141999 484068 60838 98683 101657 meso-Tartaric acid 56139 81532 76664 46827 74321 75128 81547 64755 105014 67168 94866 85366 105914 30746 19719 30021 Citrate 13945530 44657128 27506958 14242984 51946396 8363860 32993354 18605510 816070 7710488 1024072 834222 12512198 363083 696766 715378 D-Mannose 1154743 1132932 823685 1095404 1333770 980718 1465134 890110 2537758 2663118 3230102 3621578 3702496 2995060 8688862 6529934 UDP-glucose 2901560 5144121 5523557 3024697 6462928 1928877 7055102 2859423 0 0 0 0 0 0 0 0 D-Glucono-1,5-lactone 51986 113390 76437 33297 104301 49752 85747 63599 29165 57262 27806 28776 54388 25614 0 0 Propanoyl phosphate 64081 84079 93624 43823 110582 45539 94135 56514 15142 12167 23828 16191 15001 10834 0 0 Oxalate 100968 247793 123276 95210 206987 113246 186393 101134 105799 370692 102286 109477 514059 100063 57844 55512 D-Fructose 6-phosphate 1013969 703600 1076131 938909 1126833 660823 1033851 1169612 12554 17591 12780 8465 17299 4052 0 0 UDP-N-acetyl-D-galactosamine 2927826 6180032 2851192 1430928 5808952 1400046 4382633 2439470 0 0 0 0 0 0 0 0 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 9079337 17383140 10697357 7984051 16492878 5753219 15191901 8868848 4241913 4741868 4297327 4585481 5077113 2340434 1373350 1221881 Xylitol 125724 205773 216754 105523 235071 130971 189446 113003 438047 484573 464566 514158 468928 276193 245925 139717 D-Glucarate 0 367804 38902 0 158672 0 254133 0 0 4665 0 0 11937 0 0 0 L-Arabinose 371238 731463 374868 330387 721874 196265 701200 211426 119004 106734 88526 94155 116246 65733 109135 109458 2,5-Dioxopentanoate 3194867 5600720 3646958 3226088 4427011 3198669 4723993 3357838 21639 20692 22832 27216 21720 25367 0 0 2-Acetolactate 607855 827035 575502 706330 587089 620540 608692 901877 5870 7315 17508 14125 39011 12067 10402 14620 Glycerol 58156 55795 63962 73030 62480 56072 57726 74484 11176 32546 12032 16156 10657 9517 16129 15550 3-Ethylmalate 0 437947 0 0 481539 0 481172 0 312970 476963 466533 347970 940227 210361 100173 0 3,5/4-Trihydroxycyclohexa-1,2-dione 667182 681565 695120 615916 640556 602206 607304 716728 5096 7970 8990 6297 6501 5917 7068 9761 6-Phospho-D-gluconate 0 206502 212779 204482 198495 179785 20833 199256 0 0 0 0 0 0 0 0 D-Erythrose 243079 224263 255962 220988 218952 204396 238805 241326 44874 56000 51852 45281 46570 33699 53596 51881 Diacetyl 813288 851160 884258 771032 737134 800082 736856 872992 13448 18533 16796 16764 24809 12829 17537 26099 D-Sorbitol 2076294 1722196 1871988 1949899 1732151 1941079 1713438 1743237 3971957 8100765 4882135 5636210 8968181 2236459 3987462 3612906 (R)-3-((R)-3-Hydroxybutanoyloxy)butanoate 0 383637 117841 0 233736 0 234833 0 36458 45189 36277 38989 54954 32204 0 0 D-Xylonolactone 9746530 15004436 9869084 6490456 17416302 3794138 10504912 6243636 258124 433393 213226 251789 829506 154052 147638 146821 Mesaconate 1386147 2598782 1574784 1487999 1694082 1217157 2107496 1457008 21639 20692 20503 22186 21720 25367 0 0 4-Hydroxybutanoic acid 538364 566188 551727 543173 462737 503013 476883 568329 158217 171173 176090 188949 164681 134758 175534 175822 Methyloxaloacetate 583181 642589 625154 639171 541961 584069 495812 641154 0 0 0 0 0 0 0 3305 (R)-2-Ethylmalate 128599 122472 118337 129254 104043 120542 99122 121810 28461 30374 38853 34934 26825 25081 51720 36760 (S)-Malate 61095904 43252312 75876696 68763960 55842932 42646904 50531608 63436144 4151754 6485804 3643349 4224547 5437065 1542008 1693590 1835712 Salicin 597838 585276 445298 422588 448726 421292 437344 441886 0 0 0 0 5346 0 0 0 D-Sedoheptulose 7-phosphate 1499652 1190176 1460665 1547968 1305613 1114492 1249878 1170887 0 14661 7183 0 20088 0 0 0 Phosphoenolpyruvate 119578 104477 265288 160397 188195 97106 139355 124656 0 4489 0 0 5189 0 0 0 GDP-mannose 65056 54152 95024 83311 70365 54590 58436 67388 0 0 0 0 0 0 0 0 3-O-Methyl-myo-inositol 130264 25726 72677 42293 43599 39646 101642 41391 17191 7443 7495 14801 9933 9787 9110 13331 D-Ribose 5-phosphate 308093 169581 181178 189280 141170 115146 343526 106905 9942 22344 27570 21642 29964 7307 0 0 D-Xylonate 2425160 3729847 2722504 2059022 3310890 1295229 2529110 1788130 170515 264694 262565 216608 310191 117335 142728 0 Pyruvate 160740 423876 194802 281903 241783 209898 149315 302192 557517 754929 720107 575407 909046 380385 876121 814477 (S)-Lactate 193791136 130928656 119771616 144469120 131385760 124302168 85709736 130426208 211431456 223624032 185755600 212057568 202068768 122543280 172812704 205982096 D-Glyceraldehyde 3-phosphate 3936583 6278475 6961811 4353115 6295735 1814620 5278307 3849774 20612 76306 13504 16215 72641 0 0 0 GDP-L-fucose 242360 229313 252484 191566 201275 143362 166643 188209 0 0 0 0 0 0 0 0 D-Fructose 12968697 6376223 17029560 11483360 8463705 8119035 8187944 11636189 13959019 13947677 14856901 14944183 11707102 8973802 10830264 10392688 L-Lyxonate 1044297 1520363 1076470 1162816 1467216 0 813709 1205511 135428 132517 75004 84384 189561 50428 0 0 UDP-D-xylose 272946 408165 360308 236030 360282 63670 267972 225592 0 0 0 0 0 0 0 0 Arbutin 477750 620725 537296 557347 392986 352008 336879 431587 0 0 0 0 0 0 0 0 2-Oxoglutarate 6504482 3419428 8009465 5374968 3979620 2497503 4089634 4368853 842019 673779 680992 739446 615657 191347 207681 231283 D-Gluconic acid 583528 1816400 204631 451860 1077289 0 577353 237150 0 274045 88214 73188 838166 0 0 0 L-Rhamnono-1,4-lactone 295775 532972 178197 219687 213657 177030 171986 188277 57287 50865 42811 54293 43706 35227 45981 54434 D-Mannonate 816046 1049717 582216 527255 466344 260980 393553 441878 109080 308266 120696 145688 838166 64620 0 0 1-O-Methyl-myo-inositol 515034 272051 483864 189912 263805 0 271250 190446 199894 35441 26999 51139 26455 58837 0 0 (R)-S-Lactoylglutathione 181332 393080 313724 299563 294923 289741 132468 240228 0 0 0 0 0 0 0 0 ADP 1237753 3599793 1149787 727439 3553175 598710 3169650 927891 0 0 0 0 0 0 0 0 Orthophosphate 219125 955540 436461 244063 1075256 257657 698774 502396 0 0 0 0 0 0 0 0 NADH 2168559 5304082 4211551 2549140 5607251 1453304 3236501 2392918 0 0 0 0 0 0 0 0 FMN 112961 58800 87620 46962 58064 34692 121210 44259 0 0 0 0 0 0 0 0 ATP 46782592 51329760 51721192 48048580 43841552 28031888 45797872 42221884 32195 29512 33478 26722 48787 20210 42812 56699 D-Fructose 1,6-bisphosphate 263789 179634 397849 356116 78061 168677 159242 195130 0 0 0 0 0 0 0 0 CMP-N-trimethyl-2-aminoethylphosphonate 0 141858 0 0 127452 0 103306 0 0 0 0 0 0 0 0 0 2-C-Methyl-D-erythritol 4-phosphate 10028854 34011128 12582858 9642900 32976310 16315719 33013096 11158857 14101025 46166500 24379700 25433564 89685984 9601869 18872026 11505783 Taurocholate 111200 114983 116536 116175 125098 124641 132049 123845 108410 124052 134258 142267 141228 111542 117260 125987 Phosphodimethylethanolamine 3732401 21837450 4211284 3190556 22369112 2226532 17774966 3414328 0 0 0 0 0 0 0 0 Tetradecanoic acid 4905842 7086351 6004009 4777451 5741490 5431934 7443143 6155156 5991748 4540221 3283822 3890899 3354883 2424611 4934322 5296616 Dodecanoic acid 10627769 18196926 13666160 13015352 14388043 13120804 19308950 13145707 11726044 7180180 4816958 6499312 4454803 3449502 8137151 10460200 Decanoic acid 2435845 2333593 2367877 2413006 2461990 2491351 2857538 2503827 443630 428189 384197 404203 406914 280952 472093 487255 Hexadecanoic acid 93369248 176554064 114756248 103530192 131197696 114263784 144711568 123018968 93802528 65557836 42675720 55599144 44501120 30391934 74691048 107903472 Glycochenodeoxycholate 136139 118627 162893 93641 150494 169562 67264 143455 111357 119776 128478 145285 120283 64860 141660 123384 Octadecanoic acid 77142448 149994640 94318520 91973552 106699216 103193344 109929576 102133440 120380704 82563792 52184468 67434264 51465772 33618436 93411720 121232520 N-Methylethanolamine phosphate 177774 473190 190470 191120 456219 0 313328 230899 0 0 0 0 0 0 0 0 Acetoacetate 493431 514555 441406 465058 682744 634671 530190 722097 0 0 0 0 0 0 0 0 sn-Glycerol 3-phosphate 3316230 6384465 3026874 2041181 6824548 1011322 4004366 1987225 0 39062 0 0 108846 0 0 0 Tetracosanoic acid 138870 243325 170217 205342 244785 150466 98863 178986 138337 106828 62446 71341 62448 37619 122329 132821 sn-glycero-3-Phosphoethanolamine 7266415 8772011 7411175 4850645 9516175 3707792 6547239 5140310 48824 53538 33256 70202 66747 0 0 0 Taurine 28188338 21868052 24593918 19258452 27648122 13077927 19887558 18961552 161200 221228 172608 166199 294746 134310 0 0 FA(16:1) 1500166 1492726 1054335 1034968 984705 947943 1268885 985297 664856 492513 370454 376511 286197 223141 457425 603400 CDP-ethanolamine 5443285 4881416 4970122 4737126 4717040 2878604 3756681 5103073 0 0 0 0 0 0 0 0 Glutarate 0 75388 0 0 93774 138044 104363 0 191549 220612 284088 326466 421163 209380 676312 329651 12-OPDA 0 94930 0 0 105851 0 97168 109347 112606 126808 125437 152261 110205 77708 148942 145293 O-Palmitoyl-R-carnitine 170815 275817 110930 133597 339785 384451 72006 262347 91027 2590237 1087619 2724199 568412 255046 621605 616911 FA (13:1) tridecenoic acid 137039 261480 132359 200505 230673 226455 319511 310604 29483 21584 14573 21917 23521 13681 22952 23002 2S-Hydroxytetradecanoic acid 149508 184554 124687 159577 229244 181040 199058 196771 25276 31652 28843 27023 29800 22266 38070 33446 [FA dimethyl(13:0)] 2,5-dimethyl-2E-tridecenoic acid 326535 236056 119501 119910 135123 264296 361368 251846 37928 0 25652 0 21545 8979 44987 45962 2-Butenoate 136454 271443 198039 121240 222187 262718 239423 184739 28387 37576 31346 34323 35385 17822 0 0 FA (7:1) heptenal 54228 127845 115173 59970 122207 97410 110790 100244 0 0 0 0 0 0 0 0 [FA (20:1)] 11Z-eicosenoic acid 251353 320825 300693 222291 287572 385435 352783 268805 219811 204358 94329 127832 80016 68943 132380 256923 FA methyl(6:1) 957450 2255270 2672355 1676460 1394311 3044711 3086669 1286817 11773 12151 14179 13746 12077 12610 12902 14322 [FA hydroxy(10:0)] 3-hydroxy-decanoic acid 139978 191392 207163 224460 210598 195486 243676 230616 40853 35261 36810 41413 37186 28963 39733 42336 FA methyl(18:0) 248032 351322 188875 208693 232248 294373 300584 318371 130399 105628 85089 110364 60995 46909 126523 183570 FA methyl(14:0) dodecanedioic acid 499434 601021 471164 504494 571308 576222 529990 684330 207971 207480 234862 237855 206129 160070 249766 263435 [FA oxo(5:0)] 3-oxo-4-pentenoic acid 60148 105323 115658 86428 95962 102580 142348 74891 5083 4148 9635 6024 5439 5990 6256 12678 [FA] Methyl jasmonate 376560 287990 155700 237503 286737 259354 355986 272225 35513 40231 33010 38552 31533 25123 39288 35407 [FA (25:0)] pentacosanoic acid 49547 92390 87422 61109 101733 83853 53721 80024 33790 38437 30652 25282 37001 12238 45543 48252 FA oxo(16:0) 1672437 1743907 1682592 1159287 1566376 1630182 1947183 1736133 266847 255629 207425 211768 193026 139008 269402 279882 [FA oxo(7:0)] 2-oxo-heptanoic acid 463553 720141 818429 724588 719289 847710 966484 420581 19277 22092 20334 21440 20863 19603 24921 24828 FA methyl(8:0) 13399828 14918942 14855465 13638868 15067934 14897514 15583037 15536339 1611821 1935284 1669919 1781506 1679363 947372 1925391 2012180 FA hydroxy(6:0) 167931 157891 193109 175666 166347 168533 184890 224107 135336 120209 116540 124235 96431 70501 105286 123956 [FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid 722177 1219608 737376 650925 991232 710173 1195636 664381 702695 404719 224581 334574 210392 187722 393370 645358 FA hydroxy(12:0) dodecanoic acid 288455 331132 359064 346419 365819 325847 353668 371519 29534 33011 29348 30171 31355 24384 36888 35095 Suberic acid 56893 66835 64134 56286 65895 56193 71442 67209 42447 38826 38424 44687 40962 37464 41216 41437 [FA hydroxy(18:1)] 9,10-dihydroxy-12Z-octadecenoic acid 611291 581340 514147 365432 552181 465520 625594 561774 66665 76264 55990 68023 55641 37324 71144 81994 FA methyl(16:0)] tetradecanedioic acid 442624 502409 490953 479338 423629 512827 480456 619947 287480 322332 319250 210319 226528 156360 169153 341965 FA (20:0) 934523 2027276 1338111 1229250 1464931 1342406 1543999 1514666 1374672 963284 621188 881960 593536 406067 1054218 1550869 [FA (7:0/2:0)] Heptanedioic acid 235579 398258 394361 250989 340045 250036 325810 440376 35950 49488 47973 43852 50401 41513 0 0 (-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside 2508253 1949061 2791324 1581653 1861101 2303864 2838686 2307674 0 0 0 0 0 0 0 0 [FA oxo(16:2)] cyclopentanehexanoic acid 174123 197884 207460 185711 215740 215521 158109 217421 16361 25270 24895 16874 17272 14289 23404 33323 FA dioxo(10:0) 1168672 1108350 652048 1076624 1112356 1058940 701301 1331043 46444 46290 56682 66367 49005 21981 53189 60132 FA methyl(15:0) tridecanedioic acid 296725 255567 255305 216337 256488 229205 347751 237454 32402 40291 40792 58879 60456 24504 80207 51651 [FA (22:1)] 13Z-docosenoic acid 261953 214244 111814 106755 242498 163066 113840 206969 73307 1401879 583388 1588942 311175 132146 350308 377152 [FA (18:1)] 9Z-octadecenoic acid 7825921 14556630 8299935 7747727 9721726 9668081 11696220 9088526 6062185 4157215 2562376 3428842 2612086 2097162 4009628 7674373 Hexanoic acid 3646597 3802265 3958551 3548873 3593659 4049814 3774681 4197531 1545298 1933273 1870070 1964499 1768063 760054 1903450 1801535 FA methyl(12:0) dodecanoic acid 886454 890310 819328 641759 817989 840258 802879 908771 192763 127969 139639 133884 112500 97508 190510 158425 FA (17:0) 1316949 2414624 1654764 1378536 1694829 1862582 1807957 1665063 1177713 896046 576646 701303 562987 402311 932566 1303276 FA methyl(14:0) 1492954 2175938 1538695 1339559 1767158 1816050 1729529 1490146 751053 561115 449597 521576 442021 294566 651579 821960 [FA (14:0/2:0)] Tetradecanedioic acid 1219647 1337599 1253359 1409006 1347616 1353273 1247573 1465149 59086 76277 69979 58879 60456 40512 80207 51651 FA (22:0) 563035 597992 499303 548352 585457 481884 576251 645774 0 0 0 0 0 0 0 0 FA hydroxy(24:0) 320759 162710 124009 125886 213438 142675 258177 143918 0 0 0 0 0 0 0 0 FA hydroxy(16:0)] hexadecanoic acid 943895 1008888 986042 795357 1055286 796258 899124 1089091 137715 165852 111710 119483 108179 70720 134583 135495 FA methyl(6:0) 1820917 1812125 1874713 1700685 1661738 1974257 1941605 1823130 402428 437839 436798 439757 415101 247513 530363 487659 5-Hydroxypentanoate 1300546 1982372 1338727 1552265 1610096 1334674 1344123 1987804 864431 896819 781900 958177 1005628 245016 1054493 1024970 FA hydroxy(10:0) 289073 288172 316069 322362 292783 356202 277416 306237 39063 53021 46070 43796 49480 29479 60071 50272 3,7-Dimethyl-2E,6E-decadien-1,10-dioic acid 1882532 1073918 1549474 855439 929746 1459689 1770102 1265060 0 0 0 0 0 0 0 0 [FA methyl(14:0/2:0)] 3-methyl-tetradecanedioic acid 521122 529222 494381 382540 428732 453290 450638 614160 19753 17727 21642 22356 22309 15626 21918 22715 [FA trihydroxy(18:1)] 9S,12S,13S-trihydroxy-10E-octadecenoic acid 225514 220997 223040 200221 209734 190936 228103 249791 31527 36725 26554 26997 23820 20072 40188 46118 [FA hydroxy,methoxy(18:0)] 12,13-dihydroxy-11-methoxy-9-octadecenoic acid 308526 269089 256241 266946 265615 243014 266900 336286 7325 0 0 0 0 0 0 0 FA (8:0) octanoic acid 4176963 4470485 4171527 3995834 4505371 4185057 4273343 3994158 1531082 1782342 1563818 1717970 1562689 804259 1895995 1723795 5S-HETE di-endoperoxide 1879626 1090006 1487432 990132 1011986 1232389 1930718 1300571 0 0 0 0 0 0 0 0 [FA trimethyl(13:0)] 4,8,12-trimethyl-tridecanoic acid 3477876 3787888 3619546 3706279 3582110 3676584 3697275 3709184 3862858 3978286 4012293 4095622 3974048 3440670 4111223 4195326 FA oxo(18:0) 2377269 2008157 2026246 1210994 1742752 1770513 2259011 1866886 509046 373887 295484 364645 318262 205127 448259 482997 Triacontanedioic acid 52197 63213 56967 30961 46864 50556 59177 46966 0 0 0 0 0 0 0 0 [FA (18:2)] octadecadienoic acid 853646 714040 822355 530938 771994 654414 782243 714858 96073 164046 50697 69879 39319 36800 60293 103435 [FA dioxo(8:0)] 4,7-dioxo-octanoic acid 1894365 2129123 2185448 2333691 1875083 2108651 2033205 2479414 110966 83980 103750 114080 98097 84098 87200 89571 FA (12:1) Decenedioic acid 939786 1298290 1429853 987826 1244816 1697334 1448966 877011 31022 32089 28682 19801 32684 28829 29604 25747 [FA hydroxy(10:0)] 3R-hydroxy-decanoic acid 80003 85320 73247 65475 60008 59103 97900 82921 166666 230250 180270 189268 194463 74714 192829 232972 3-Oxododecanoic acid 1345459 1250407 1402882 1215218 1218243 1276833 1278249 1366080 53732 55220 60539 62240 54742 39937 74503 62185 [FA methyl(16:0)] 14-methyl-hexadecanoic acid 136949 140939 132564 126538 114628 136627 137425 137540 134356 147323 132121 151624 134721 118392 155998 141852 Pentadecanoic acid 242356 221547 217452 237000 213050 206405 256448 223306 223954 249658 241427 261893 235422 219125 238423 248348 [FA methyl,hydroxy,oxo(18:0)]octadecenoate 866992 749207 771422 476078 629749 695302 658098 805687 4807 0 0 0 0 0 6046 0 [FA (13:0/2:0)] Tridecanedioic acid 492165 467680 453869 401926 514974 431164 461014 347158 200672 323354 287045 227275 324239 178087 267497 318427 [FA (11:0/2:0)] Undecanedioic acid 235352 258629 247340 220613 236284 222840 212944 256292 27896 35858 30948 44504 27646 34327 30112 33455 Prostaglandin F1alpha 421989 361044 455831 339238 317651 425649 389610 380249 0 10760 13030 0 6052 0 5491 12919 FA methyl (7:1) 100490 160770 157785 157996 116394 130918 112389 193533 10228 10914 10490 5792 10737 6160 12668 14745 3-Hydroxysubericacid 307981 315059 311578 308496 314686 289458 262223 325438 13325 13660 14514 15606 11809 13239 15921 12650 3-Hydroxydodecanedioicacid 558638 474527 515404 437874 420087 435865 534040 513744 29808 36454 33396 39638 38011 28761 49145 49362 FA oxo(21:0) 743155 333870 454041 251564 306307 315267 699855 377626 0 0 0 0 0 0 0 0 [FA methyl(12:0/2:0)] 2-methyl-dodecanedioic acid 306275 378467 468072 282044 367235 306678 325351 366837 30076 35318 36635 33947 34262 26011 25098 26917 [FA oxo(8:1)] 5-oxo-7-octenoic acid 334196 645020 500522 510752 538626 412788 596159 663190 31581 98327 60436 147993 33938 33818 37545 56973 [FA hydroxy(18:1)] 12,13-dihydroxy-9Z-octadecenoic acid 367558 439196 386571 357128 325499 361494 324560 457091 11310 13277 13913 12578 11736 14148 16133 14720 [FA (11:0)] undecanoic acid 829834 800137 773299 749378 720871 707795 735161 822014 124225 120492 114170 105751 120042 82909 108309 132682 [FA methyl(12:1)] 2-methyl-2-dodecenoic acid 54208 104013 119084 103353 109372 92225 61941 95195 0 0 0 0 0 0 0 0 FA hydroxy(7:0) 754241 808360 789622 729284 693195 704072 713125 785754 69653 73388 81717 71512 65361 37259 77869 62865 FA oxo(22:0) 370329 171000 119691 92353 152465 142452 220063 191395 0 0 0 0 0 0 12439 0 [FA (8:0)] octanoic acid 245475 241088 333509 244949 227270 261687 243593 265855 325482 411228 342580 385710 339704 283992 359365 380924 FA (9:1) nonynoic acid 201079 203221 256441 249034 180089 215109 165524 291429 19395 18113 17043 17539 20987 15935 17673 20047 FA oxo(12:1) 779018 690747 682688 539677 628264 606015 681112 601467 54115 54462 58117 57179 58555 47849 55128 66256 [FA trihydrox] 9S,11R,15S-trihydroxy-2,3-dinor-13E-prostaenoic acid-cyclo[8S,12R] 592634 468520 444112 378005 437520 400237 520426 402013 25766 18797 19195 23266 18276 14386 19247 26226 FA hydroxy(15:0) 340279 278268 228808 207955 257792 238835 255258 233096 15194 23770 18119 21026 24475 12517 14139 14864 FA oxo(7:0) 5704654 5870806 5537398 5110152 4970365 4692478 5130244 5941968 523285 827087 764031 628575 644202 295043 721599 573219 3-Methylbutanoic acid 1418727 1033082 1214946 1137502 1012026 1146256 1108098 1209861 1841039 2125387 2042354 2215325 1766826 1193374 2135574 1999338 [FA methyl(18:0)] methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoate 3481518 2916103 2876452 2371198 2409598 2694998 2867204 2867971 0 0 0 0 0 0 0 0 FA (8:1) 539351 596930 570310 668869 498859 573983 561506 575426 180480 227340 214929 179582 229013 86483 227485 238218 3,3-dichloro-propionic acid 147251 245166 196382 136574 155003 234097 145724 133227 0 0 0 0 0 0 0 0 FA oxo(10:0) 871336 957266 999152 856711 850105 784268 800755 945797 60471 59378 57956 50262 67079 27813 59416 65459 FA hydroxy(13:0) tridecanoic acid 262564 211447 254013 215286 202991 226520 220300 210008 25599 13148 13540 15656 17911 14035 13188 11082 [FA oxo(14:0)] 3-oxo-tetradecanoic acid 504875 418476 408531 331951 318436 345596 420479 428108 47999 44201 55657 62345 46460 36633 51894 47816 3-Hydroxyisoheptanoicacid 97869 107289 100318 134437 106845 97385 87465 108018 10319 6606 9499 6341 5853 12609 5875 11639 [FA hydroxy(11:1)] undecenoic acid 302107 304988 243196 249775 227241 208832 280685 268859 45327 45012 40075 39947 29672 29952 39405 39199 9-Oxononanoic acid 161191 193492 247656 211948 210997 180741 175290 256803 33906 21317 15307 22951 27458 26746 23405 23560 FA oxo(8:0) oxo-octanoic acid 434100 473363 471646 378716 470123 530801 445308 583070 72412 107097 48051 57787 95939 25721 59673 126995 FA (13:2) tridecadienoic acid 316255 223162 211266 203705 196121 207421 234024 206755 33281 41768 45585 43364 36260 29413 31088 33377 3-Hexenal 3237602 3300100 3295585 3221642 2671184 2877664 2705157 3281018 20217 66136 37656 20344 41554 23973 105663 42322 FA dimethyl(14:0) 103500 95806 101424 94874 83949 77969 93855 91419 94683 92502 92933 99880 96449 90025 98495 100314 Tetranor-PGF1alpha 1409605 1047573 1407649 977408 968575 1035282 1166286 1056276 20094 35114 21774 21844 19127 13103 20752 24940 FA hydroxy(18:0) 1037752 1094595 1264598 565971 963676 796325 926857 754750 230846 138187 110750 131126 101981 82409 191346 214632 FA hydroxy(9:0) hydroxy-nonanoic acid 330655 434388 347348 350909 347332 218613 384832 305258 64957 54767 50805 65969 54870 38758 59436 69411 [FA methyl(20:2)] eicosadienoate 2222155 1370758 1827785 1199553 1196290 1239900 1902782 1284831 0 0 0 0 0 0 0 0 1,9S,11R,15S-tetrahydroxy-13E-prostaene 449541 448879 585405 488292 481615 381928 370418 426777 18916 15711 20390 27801 21247 11307 34148 8906 FA (3:0) chloro-propanoic acid 110386 136419 106755 164915 98495 110690 90331 116217 0 0 0 0 0 0 0 0 [FA methyl(14:0/2:0)] 5-methyl-tetradecanedioic acid 460615 448620 545434 377598 315675 347201 382764 398333 41751 17727 21642 34151 22309 19911 26429 37233 Axillarenic acid 276990 289859 147310 214307 197621 168487 188546 170751 15711 15615 11802 12205 18432 10688 17349 36400 [FA hydroxy(11:0)] undecanoic acid 87228 72664 57138 62279 65748 72129 0 80296 13927 14102 18488 18640 22620 13951 17961 19748 [FA methyl(13:0/2:0)] 2-methyl-tridecanedioic acid 34423 155330 128284 117643 41247 62920 51960 179505 9657 5662 11737 6473 5443 10294 6657 9699 1-O-(8R-hydroxy-8-methyl-3Z,9-decadienoyl)-beta-D-glucopyranose 2888315 2307674 2787035 2218036 2274627 2388347 2604998 2395768 0 10956 15515 8130 4809 4744 5312 11318 [FA (5:2)] 2,4-pentadienoic acid 249949 253849 312441 272231 275274 114612 138983 166359 0 0 3469 4418 4062 0 4175 4187 MG(0:0/20:2(11Z,14Z)/0:0) 309993 122147 169442 39210 122930 114228 328976 205604 0 0 0 0 0 0 0 0 MG(0:0/18:1(11Z)/0:0) 448086 293990 264972 173584 281612 356576 353334 285641 8324 0 6848 0 7658 7141 0 7631 Triacetin 278051 306423 463322 404283 334223 346722 302833 474243 4188 0 0 4406 0 0 4421 4339 MG(0:0/14:1(9Z)/0:0) 961763 1140171 934440 875210 965605 970245 839087 1119694 7114 10725 10463 16246 14155 10491 16116 15152 MG(14:1(9Z)/0:0/0:0) 102203 70561 64166 58665 46452 68393 76121 94199 92951 136756 121100 117847 136955 47782 136662 109961 MG(0:0/16:1(9Z)/0:0) 412167 538814 522724 473365 420345 438458 371492 471608 9202 12220 13488 15298 15637 11295 11480 20337 MG(0:0/24:1(15Z)/0:0) 128624 183795 123438 64086 80098 72746 80174 116679 0 6902 0 0 12302 0 9823 0 PA(P-42:4) 2580790 1187961 1030056 685150 699024 866096 2359858 975268 181042 273947 230213 256506 209845 102604 242981 239308 [PA(16:0/0:0)] 1-hexadecanoyl-2-sn-glycero-3-phosphate 214985 340179 260257 262614 189571 297578 135704 331874 0 0 0 0 0 0 0 0 PI(38:3) 1411505 92165 202056 249902 126398 106666 874103 105899 19820 20818 28098 25741 19127 15513 24760 18154 PS(36:1) 3315658 288141 435080 529667 230428 257474 2034286 243972 17080 14897 14497 12470 17345 0 22270 15802 PI(38:4) 1286205 94689 180555 226879 70674 110532 786542 101787 31874 24723 30922 42866 29789 18081 41997 27297 PI(38:2) 681168 65943 135155 152726 56763 57252 406792 64172 0 13370 13269 13526 15600 0 14758 0 PS(36:2) 1693359 184996 216542 208350 105200 103940 939600 128250 0 0 0 0 0 0 0 0 LysoPE(16:1) 676954 195507 189357 200452 130856 111542 283773 147222 0 0 0 0 0 0 0 0 PS(34:1) 3160779 363800 400352 384757 196930 187279 1673860 227544 24987 0 0 0 0 0 0 11833 PS(32:1) 876481 129517 138707 121748 45835 58130 468570 67541 0 0 0 0 0 0 0 0 PI(36:2) 1720821 157493 203782 245342 107105 120455 799939 112289 0 0 0 0 0 0 0 0 PI(34:1) 1183250 104110 151711 182487 92300 74869 552032 66365 0 0 0 0 0 0 0 0 [Fv] Praecanson A 13955 22588 24162 10227 22487 26462 20319 19322 79041 100219 87557 96469 95241 48388 99715 95688 5,3'-Dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone 1483083 1589172 1695683 1457795 1871808 1548859 1531205 1767789 68631 0 102610 0 0 35567 0 0 Dalpalatin 694602 878452 851973 999941 948023 951367 762341 912228 40607 55432 47941 50649 58097 22843 49733 47740 6-Butyryl-5,7-dihydroxy-8-(3',3'-dimethylallyl)-4-phenylcoumarin 653678 458523 553272 349018 541046 365899 694995 484020 0 0 0 0 0 0 0 0 [Fv] Isochamanetin 131319 52480 103475 99369 93969 86480 128820 82621 0 0 0 0 0 0 0 0 Isouvaretin 652537 628246 517218 442621 454330 492008 712210 497092 25557 30217 26561 32742 28231 18638 25016 34515 Mundulone 577172 479971 450564 372672 309624 357037 455688 362422 0 0 0 0 0 0 0 0 Eruberin A 0 0 0 0 0 0 0 0 291122 262548 271922 299468 358068 385296 453481 406310 dihydrophaseic acid 4-O-beta-D-glucoside 302553 260165 273843 276028 290868 344955 262707 278691 0 0 0 0 0 0 0 0 [PR] Tretinoin/All-Trans Retinoic Acid 820260 364388 359290 0 439985 290642 480077 516303 39736 49355 29499 30609 36330 28085 41785 49557 [PR] 4-Hydroxymytiloxanthin 881023 1206461 1199266 1166206 975639 1152776 1089685 1283872 176288 264350 222728 281268 249987 0 292851 273953 8-Epiiridotrial glucoside 726265 764183 793284 700149 704181 725457 765396 729357 8376 5476 9335 8238 5862 6191 5961 8389 [PR] Flakinin A 500065 261060 368970 235645 276765 275851 430067 337767 1685190 1660966 1552530 1638194 1695288 2376736 2838191 2375016 8-Epiiridodial glucoside 3042670 3263783 3295417 3089518 2974111 3030261 2765622 3224948 12447 33738 24328 14327 22123 7048 31975 19584 [PR] (-)-Carvone 137746 73105 83368 128311 84150 88097 119260 54084 20379 18912 18006 20260 17029 17786 18735 20043 [SL (6:0/6:0)] 2,3-di-0-hexanoyl-alpha-glucopyranose 1520853 685231 1099100 501446 736630 918792 1092694 895137 0 0 0 0 0 0 0 0 [ST hydrox] 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid 378936 900966 419953 256556 1797257 255306 625225 1020134 169672 50195 40286 244108 56993 39599 129668 134773 [ST hydrox] N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-taurine 0 68348 86069 0 69873 156252 0 65633 157700 224673 204606 218546 191045 107088 206708 216673 Ursodiol 233293 311808 278979 222623 365233 252041 398038 412226 770590 731915 689554 811963 699629 194898 759221 851059 4-Methylpentanal 0 0 0 0 0 0 0 0 0 0 5812 0 0 0 0 0 stigmast-5-en-3beta-ol 3-0-beta-D-glucopyranoside 0 0 0 0 0 0 0 0 62164 50103 24338 34721 23837 23311 41780 55899 PIPES 717268 6917281 917195 619378 5469434 808204 4172332 712725 648722 1291754 565347 693131 2948120 327784 0 0 Phenolsulfonphthalein 940503 832736 885344 644775 1904109 2043287 1156401 379239 573693 540884 435023 495176 683874 598664 580787 532941 a Cysteine adduct 4935840 3139869 4087224 2400282 7510210 3150150 4103276 3133067 222148 122225 93116 60725 182636 54693 0 0 Folate 114514 602764 116661 89752 964856 208075 1031559 145282 335834 1534727 394820 413355 2121484 169591 273749 245924 Maleamate 707799 1221349 1266359 962996 1521849 1453519 1219583 1127936 19760 90768 59108 55190 70255 14087 67560 85981 4-Pyridoxolactone 428444 439066 400734 365903 393320 389583 387789 449324 581883 464747 462703 604264 519384 475298 516582 489489 Methylitaconate 11530650 13742133 13271627 12150894 11752635 11071676 10582287 14918517 144555 98750 80022 102989 92706 54126 98386 107228 7-oxoheptanoate 724278 847996 824268 941457 772256 902986 681124 798215 105771 131789 106558 132704 117631 86319 119478 116068 2-Methyleneglutarate 0 678875 0 0 675702 0 865289 0 386114 643055 763007 670418 1351724 310585 267933 129054 Biotin 661912 339088 473636 472259 447034 453527 347167 418626 548352 579050 537781 575971 537224 363358 581029 559438 Dihydro-4,4-dimethyl-2,3-Furandione 558413 468441 591356 480509 513691 532624 461241 522437 52449 22210 52822 28089 51190 78593 100133 72533 2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 179226 152087 183247 122861 153988 47179 114571 138823 0 0 0 0 0 0 0 0 Urate 0 206931 0 0 215593 0 288324 0 1442341 2376891 1874972 2010412 2762311 1107918 430266 398646 2',3'-Cyclic CMP 117436 51348 47822 0 129933 0 281543 0 0 0 43673 0 0 0 0 0 N-Carbamoyl-L-aspartate 125603 801156 247118 139883 862958 0 1288046 33657 0 15206 0 0 26671 0 0 0 2',3'-Cyclic UMP 65620 32058 70152 35257 78632 52743 116289 73903 0 0 42247 0 0 22151 0 0 5,6-Dihydrothymine 0 35111 23187 12502 30448 11173 51248 14883 187261 271762 42459 241419 195645 72421 141809 157130 Aminoimidazole ribotide 459564 238501 251185 233426 565949 167986 335236 369762 0 0 0 0 0 0 0 0 Xanthine 741674 623470 1133067 836387 875630 966194 775360 1107102 2122992 2187743 2274698 2421556 2398649 1308105 1598889 1572433 UDP 3013272 8408709 3493599 2767682 7497861 1672406 7251380 3135034 0 0 0 0 6580 0 0 0 CDP 246648 816324 523825 231406 960024 195714 949274 317093 0 0 0 0 0 0 0 0 GTP 384014 636664 541417 514340 634200 503400 571200 435232 0 0 0 0 0 0 0 0 Pseudouridine 2265081 2967842 3615807 1947188 3514078 1323534 2241451 3377972 765107 856368 707185 774020 834972 345984 445515 483326 dATP 838727 833809 761275 582529 930115 443005 845296 655977 0 0 0 0 0 0 0 0 GMP 57185 111457 106711 81734 120641 55364 79430 78405 0 0 0 0 0 0 0 0 3'-UMP 134415 131599 137280 146195 115176 112406 115312 169229 0 0 0 0 0 0 0 0 dTTP 1338190 1458357 1605699 1441963 1535913 969924 1564477 1337449 0 0 0 0 0 0 0 0 UTP 5685348 7123228 6654891 5843150 6428284 3991703 6464045 5581880 0 0 0 0 13846 0 0 0 3'-AMP 326478 108228 321520 377321 100677 392006 101285 395738 5994 0 6111 5367 5927 0 0 0 GDP 564016 670746 634545 586472 606544 382279 652174 479796 0 0 0 0 5893 0 0 0 CTP 2153626 2112569 2662448 2437232 2174999 1586607 2268644 1940895 0 0 0 0 0 0 0 0 Pseudouridine 5'-phosphate 202117 137154 173387 150643 146483 76984 155262 139863 0 0 0 0 0 0 0 0 dGDP 6911081 5508598 7138446 6763449 4932523 3958852 5017254 5779804 12992 14051 13947 7011 25111 6131 11755 19644 dGMP 227237 621793 202736 136542 443849 0 339197 0 0 0 0 0 0 0 0 0 dADP 238993 111984 218135 244543 125015 105833 132556 170322 0 0 0 0 0 0 0 0 IMP 74631 73679 66053 57425 49849 0 46147 0 0 0 0 0 0 0 0 0 Xanthosine 5'-phosphate 61246 17693 27259 39718 22797 0 18530 0 0 0 0 0 0 0 0 0 Gamma-Glutamylglutamine 1039772 1600113 965633 357130 4373481 452210 3089430 366660 364734 547634 698170 349546 1892635 324601 0 0 L-beta-aspartyl-L-alanine 97067 195399 90715 71414 200955 51461 104921 62381 0 0 0 0 6041 0 0 0 L-gamma-glutamyl-L-isoleucine 2504903 1459957 2896342 1737912 2902370 2515141 2298846 2066456 3492892 3737552 5668318 3771108 4771919 2852986 4220892 4219823 L-gamma-glutamyl-L-leucine 96691 126740 144567 92075 131683 57906 123979 99835 18096 14443 28938 17754 23928 5834 0 11780 L-beta-aspartyl-L-glutamicacid 208977 229948 234705 150292 226898 133034 175402 178119 0 0 0 0 0 0 0 0 L-beta-aspartyl-L-threonine 75941 98381 57925 30938 95615 27520 71934 29475 0 7289 0 0 26695 0 0 0 Asp-Cys 95792 239914 101372 0 569553 0 290996 0 0 0 0 0 0 0 0 0 Ile-Asn 124591 84200 60895 101495 138785 124188 137119 115429 357333 295195 0 348884 229823 86524 270939 403026 Asp-Thr-Cys-Cys 0 31708 0 0 50187 69471 34048 0 0 0 0 0 0 0 0 0 Asp-Asp-Gly-His 0 248236 0 0 247933 0 292065 0 44375 54877 5639 52950 45395 13174 0 0 Gln-Leu-Lys-Tyr 0 776927 76649 35054 667833 34254 796785 53597 49166 386672 53409 65289 492167 23178 0 7626 Lys-Lys-Lys-Trp 0 286252 0 0 121451 0 203974 0 79084 127080 101682 128949 137155 41100 0 0 Ile-Lys-Gln-Tyr 356066 347880 330657 325007 320686 345391 343047 362340 214415 226861 247294 291493 261109 251127 271949 255447 Arg-Leu-Lys-Thr 1132500 1275216 1283648 1232698 772764 1275447 1244553 1242776 1166652 1295905 1215254 1261053 1246899 835438 1319019 1320623 Asp-Cys-Gln-Tyr 118513 0 144099 83883 65608 52582 101741 96982 0 0 0 0 0 0 0 0 Glu-Lys-Lys-Phe 332334 313219 268129 309622 298828 292408 314740 160064 158499 415531 125936 144209 465550 68152 28731 22448 Ala-Met-Val-Pro 88823 75193 102448 94676 72511 78976 82119 77699 0 0 0 0 0 0 0 0 Asp-Met-Met-Pro 215519 131504 214868 193718 168649 84800 119193 176049 0 0 0 0 0 0 0 0 Asn-Lys-Lys-Lys 88420 0 0 89565 0 108576 0 0 99776 33519 112300 101311 22222 114850 117357 122998 Ala-Ala-Asn-Gly 0 0 0 0 0 0 0 0 205203 656690 197814 184155 1315521 0 0 0 Asp-Phe-Gly-Gly 0 0 0 0 0 0 0 0 1035939 1720776 1041310 1151095 383822 385109 0 0 Trp-Asp-Gly 18631 0 0 0 15478 64834 16533 23510 67976 118846 97806 118614 162877 54985 159807 143256 Met-Val-His 196579 547420 0 0 894329 697196 1032419 327830 1095792 1644840 199491 2075147 1060477 361368 723379 940055 Met-Thr-Asp 0 188033 157781 0 169174 0 171243 122293 0 0 0 0 0 0 0 0 Ile-Ala-Ser 239857 295848 301387 246900 341975 273898 339206 272179 484602 518517 511575 524548 506461 448804 397263 401890 Ala-Asp-Cys 1590670 2452935 1555239 1519887 2534752 915111 1026458 1428931 39613 29554 81311 87413 109028 18210 0 0 Glu-Met-Thr 1302198 558659 1015569 1303278 817148 326272 914150 418733 0 0 0 0 0 0 0 0 Met-Asp-Pro 0 0 0 0 0 0 0 0 0 115650 0 0 224271 0 0 0 5-Phenyl-1,3-oxazinane-2,4-dione 877462 1147473 1134011 1172674 1454414 1503964 1261544 1155499 528831 307232 509693 417095 328042 162607 420330 391158 4-Hydroxybenzaldehyde 6522124 8598035 9425533 6782843 7030604 11489208 7320503 7854408 965434 864632 873069 983234 929121 502088 816138 1127453 4-Hydroxyphenylglyoxylate 560980 1131872 825419 550721 967335 683211 1015284 579334 896519 1315269 1065531 1145747 1805080 840225 526372 571614 Cyclohexanone 1215043 661408 925621 601827 615687 736481 1298843 724995 5175 5404 6232 6278 5410 7323 13715 8447 Dihydrophloroglucinol 220527 253166 408772 290544 212820 253828 144654 540383 0 29198 20975 15490 15079 0 0 0 2-Hydroxy-cis-hex-2,4-dienoate 1360655 1575188 1357552 1570893 1250990 1486323 1528761 1456673 13214 17138 26761 26272 28894 24799 20712 38934 Phthalate 872674 1100023 950121 873557 989599 788080 906859 964454 1003747 1064674 1022770 1050214 2381649 788881 451710 421214 Chloroacetic acid 126962 171870 115322 133168 118801 136883 122543 146991 0 0 0 0 0 0 0 0 Terephthalate 872674 1083406 950121 873557 942702 788080 906859 964454 830494 1064674 1022770 1050214 1323304 788881 451710 426370 cis-Acetylacrylate 342809 518176 422402 486570 448379 410980 379142 446139 20107 6028 6701 7449 18621 15632 30051 12503 3-Ethylcatechol 258852 290612 343318 311663 225322 259258 321906 299345 6291 0 0 0 0 0 0 3759 2-Maleylacetate 23380 31410 25064 31017 24894 25566 24592 25542 0 0 0 0 0 0 0 0 Cyclohexane-1-carboxylate 939834 947541 641121 737188 255138 624697 201896 1042069 10830 11282 13837 10895 10743 12610 13941 14322 Erythritol 69380 57556 73691 59269 73047 77156 76154 75129 152040 162888 165455 175797 155591 93138 177019 151060 Azelaic acid 163720 262080 235984 204229 254195 227244 240730 224010 134739 120638 132215 142253 142929 111180 110047 119286 Acetylcysteine 1290983 127279 768118 780147 426161 288775 298501 454908 0 0 0 0 0 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time Mass KEGGid Lmid InchiKEY HMDBID 3-Hydroxypropenoate 14.90655426 88.01594879 C12069 0 ZJKIBABOSPFBNO-OWOJBTEDSA-N 0 quinolin-2(1H)-one 4.669790554 145.0527597 C06338 0 LISFMEBWQUVKPJ-UHFFFAOYSA-N 0 sodium dodecyl sulfate 3.599082175 266.1549963 0 0 MOTZDAYCYVMXPC-UHFFFAOYSA-M 0 3-sulfopropanoate 17.1547533 153.9937264 0 0 0 0 Ptaerochromenol 11.00537505 274.0833513 C09029 0 QLDUXSCWWAQMTC-UHFFFAOYSA-N 0 Hydroxyacetone phosphate 12.98418703 154.0030839 C03505 0 YUDNQQJOVFPCTF-UHFFFAOYSA-N 0 1(2H)-Isoquinolinone 10.27964067 145.0527314 C06324 0 VDBNYAPERZTOOF-UHFFFAOYSA-N 0 1,4-Bis(2-ethylhexyl) sulfosuccinate 3.554601148 422.2336141 C07874 0 HNSDLXPSAYFUHK-UHFFFAOYSA-N 0 N-Decanoylglycine 4.587614353 229.1676522 0 0 0 HMDB13267 Vinylacetylglycine 5.979584407 143.0582471 0 0 MGICTTHNDAIMFI-UHFFFAOYSA-N HMDB00894 2-Dehydro-D-xylonate 16.64759543 164.0322023 C02928 0 NKOHBIIOWAKHMF-GBXIJSLDSA-N 0 2,5,6-Trihydroxy-5,6-dihydroquinoline 17.22743317 179.0584552 C06339 0 HPQLNKXDNOVXAK-UHFFFAOYSA-N 0 4-Hydroxyhexan-3-one 6.951235629 116.0837426 C02948 LMFA12000029 SKCYVGUCBRYGTE-UHFFFAOYSA-N 0 Miroestrol 10.81773252 358.1406492 C08831 0 RJKLDOLOCIQYFS-PRTISISMSA-N 0 3-Succinoylpyridine 5.113799364 179.0581962 0 0 JGSUNMCABQUBOY-UHFFFAOYSA-N HMDB00992 Valerylglycine 4.812722597 159.0895724 0 0 NYZBWOSRZJKQAI-UHFFFAOYSA-N HMDB00927 Homophytanicacid 3.600460098 326.3181389 0 LMPR02020064 ORMFWDWAJNERRN-UHFFFAOYSA-N HMDB02337 D-Thevetose 7.914454581 178.0840239 C16287 0 OEKPKBBXXDGXNB-QTSLKERKSA-N 0 2,7-Anhydro-alpha-N-acetylneuraminic acid 13.37398318 291.0954869 C04521 0 NCMJSVDTRDLWJE-GSQQXRCOSA-N 0 Diisobutyl adipate 6.475363212 258.1830091 C14260 0 RDOFJDLLWVCMRU-UHFFFAOYSA-N 0 N-Acetylanthranilate 7.268318049 179.0581686 C06332 0 QSACCXVHEVWNMX-UHFFFAOYSA-N 0 Valproylglycine 4.79028964 201.1365082 0 0 QBKXUUNBNHZZPK-UHFFFAOYSA-N HMDB13116 chlorosuccinate 17.15517712 151.9876773 0 0 QEGKXSHUKXMDRW-UHFFFAOYSA-L 0 3-Methyleneoxindole 9.668654012 145.0527681 C02796 0 IGXUUWYVUGBMFT-UHFFFAOYSA-N 0 N-Acetyl-L-leucine 4.80736668 173.1053052 C02710 0 WXNXCEHXYPACJF-ZETCQYMHSA-N HMDB11756 trans-3-Octenedioic acid 11.30261957 172.0735642 0 0 0 HMDB13312 5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one 6.389898875 158.0579168 C04815 0 JJEJEUFVVGEVHG-INEUFUBQSA-N 0 Phytuberin 3.778289681 294.1835 C09709 0 YARAJYKHRCCDLG-XLNGHYISSA-N 0 3-Dehydrocarnitine 6.109933963 159.0895598 C02636 0 YNOWULSFLVIUDH-UHFFFAOYSA-O HMDB12154 L-5-Carboxymethylhydantoin 9.942644101 158.0326996 C03703 0 DQQLZADYSWBCOX-REOHCLBHSA-N 0 Arecoline 7.051889108 155.0946283 C10129 0 HJJPJSXJAXAIPN-UHFFFAOYSA-N 0 13-14-DihydroPGF-1a 4.04572157 358.2719744 0 0 WMHAOJIJVNDMKA-BRIYLRKRSA-N HMDB05076 isophthalate 16.95235641 166.0266723 0 0 QQVIHTHCMHWDBS-UHFFFAOYSA-N 0 7-methylsulfinylheptyl glucosinolate 14.15969481 479.0949689 0 0 0 0 Bakkenolide A 3.902904011 234.1618593 C09350 0 OVXAYHNZXBOVPV-QMGNLALYSA-N 0 beta-D-Digitalopyranose 8.862473516 178.0840392 C08235 0 OEKPKBBXXDGXNB-IBISWUOJSA-N 0 Paeonoside 4.361123647 328.1161583 C10717 0 AVIUTYMRHHBXPB-UXXRCYHCSA-N 0 (+)-Neomenthyl O-beta-D-glucoside 4.913984477 318.2043951 C04165 0 GZSDZJZIZBGBON-YRDUFCKGSA-N 0 Capryloylglycine 7.261445407 201.1365223 0 0 SAVLIIGUQOSOEP-UHFFFAOYSA-N HMDB00832 3-(Pyrazol-1-yl)-L-alanine 12.551221 155.0695683 C01162 0 PIGOPELHGLPKLL-YFKPBYRVSA-N 0 methylmethanesulfonate 6.945485065 110.0035602 0 0 MBABOKRGFJTBAE-UHFFFAOYSA-N 0 7-Hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one 8.515932054 310.1202151 C15051 0 FEMYLSRAIUUCNB-UHFFFAOYSA-N 0 nonulose 9-phosphate 17.12203573 350.061669 0 0 0 0 GV 150013X 4.165997113 534.2636137 C15096 0 RZERRLOTRSJIAW-NEPGVILWSA-N 0 hexadecanedioate 7.215122986 286.2145443 0 0 QQHJDPROMQRDLA-UHFFFAOYSA-L 0 Monomethyl sulfate 9.003841953 111.9830083 C02704 0 JZMJDSHXVKJFKW-UHFFFAOYSA-N 0 (3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate 4.432552684 346.1985686 C04529 LMFA01170075 QFOFNCNFUGQWTO-DYVFJYSZSA-N 0 Isoamyl formate 6.227580454 116.0837595 C12293 LMFA07010575 XKYICAQFSCFURC-UHFFFAOYSA-N 0 ethanesulfonate 6.601379903 110.0035747 0 0 CCIVGXIOQKPBKL-UHFFFAOYSA-M 0 bacimethrin 7.069353441 155.0695312 0 0 ZPNHGSNYBLXGOL-UHFFFAOYSA-N 0 D-2-Hydroxyisocaproate 6.272290811 132.0786882 C03264 LMFA01050402 LVRFTAZAXQPQHI-RXMQYKEDSA-N HMDB00624 Hexanoylglycine 7.973421294 173.1052217 0 0 UPCKIPHSXMXJOX-UHFFFAOYSA-N HMDB00701 Methylacetoacetic acid 4.007768969 116.0473074 0 0 WRQNANDWMGAFTP-UHFFFAOYSA-N HMDB00310 N-Nonanoylglycine 7.217526438 215.1521345 0 0 0 HMDB13279 2-oxopenta-3,4-dienoate 5.27182298 112.016088 0 0 BHAKTUBFIPSXEW-UHFFFAOYSA-M 0 allylcysteine 6.371256393 161.0511234 C16759 0 ZFAHNWWNDFHPOH-YFKPBYRVSA-N 0 N-Undecanoylglycine 4.375789634 243.1833574 0 0 0 HMDB13286 N-Acetyl-L-histidine 9.927376883 197.0801593 C02997 0 KBOJOGQFRVVWBH-ZETCQYMHSA-N 0 H2S2O3 22.0154654 113.9446456 C05529 0 DHCDFWKWKRSZHF-UHFFFAOYSA-N 0 4-Propylphenol 4.090810929 136.0888548 C14311 0 KLSLBUSXWBJMEC-UHFFFAOYSA-N 0 glutaraldehyde 3.987378772 100.0523796 C12518 0 SXRSQZLOMIGNAQ-UHFFFAOYSA-N 0 6-formyl-H2-pterin 8.527108658 191.0446327 0 0 LLJAQDVNMGLRBD-UHFFFAOYSA-N 0 Diacetylmonoxime 7.171260351 101.0476537 C07509 0 FSEUPUDHEBLWJY-HWKANZROSA-N 0 10-hydroxygeraniol 3.992660908 170.1306528 C17621 0 PREUOUJFXMCMSJ-TXFIJWAUSA-N 0 beta-Cymaropyranose 7.253448837 162.0891579 C08234 0 DBDJCJKVEBFXHG-XZBKPIIZSA-N 0 3-methylphosphoenolpyruvate 17.03110327 181.9979587 0 0 0 0 2-oxopimelate 5.791624714 174.0527885 C16588 0 HABHUTWTLGRDDU-UHFFFAOYSA-N 0 Dillapiole 7.096952872 222.0891675 C10449 0 LIKYNOPXHGPMIH-UHFFFAOYSA-N 0 2,3,5-Trihydroxytoluene 7.15955807 140.0473325 C03338 0 GIGNQZIJYUEWTI-UHFFFAOYSA-N 0 5-hydroxy-2,4-dioxopentanoate 7.235461458 146.0215825 C05406 0 PHPQIPPBBQUFII-UHFFFAOYSA-N 0 5-exo-Hydroxy-1,2-campholide 4.28241842 184.1099518 C03843 0 CLHVOQQIYBCJNZ-PRZNWYJVSA-N 0 sn-glycerol-1-phosphate 13.96734027 172.0136815 C00623 0 AWUCVROLDVIAJX-VKHMYHEASA-N 0 PD 123319 3.889998976 508.2480209 C15553 0 YSTVFDAKLDMYCR-NDEPHWFRSA-N 0 Ethyl isovalerate 7.049125286 130.0994077 C12290 LMFA07010511 PPXUHEORWJQRHJ-UHFFFAOYSA-N 0 Rhododendrin 4.08857193 328.152322 C09965 0 KLLYDTMVSVIJEH-YYMOATHLSA-N 0 N-acetyl -D- glucosaminitol 12.80235216 223.1054987 0 0 DWAICOVNOFPYLS-LXGUWJNJSA-N 0 2-Hydroxydecanedioicacid 4.787629893 218.1154186 0 LMFA01170076 LPIOYESQKJFWPQ-UHFFFAOYSA-N HMDB00424 (+)-Prosopinine 4.124340475 313.2619786 C10167 0 KYBOBXNXZQTAKA-NXHRZFHOSA-N 0 CoA-glutathione 17.3392564 536.0916594 C00920 0 JYKWMJBUIXNJOG-JHKACSFWSA-N 0 2,3-Dihydroxycyclopentaneundecanoic acid 4.622078714 286.2144673 C14987 0 NHWAOBNJSBDJAL-UHFFFAOYSA-N 0 2-chloro-3-methyl-maleylacetate 15.44328993 205.9980557 0 0 0 0 Isatin 6.026964929 147.0319845 C11129 0 JXDYKVIHCLTXOP-UHFFFAOYSA-N 0 alpha-Irone 3.92684655 206.1670396 C09690 0 JZQOJFLIJNRDHK-UZPJXDOOSA-N 0 7,8-diketopelargonate 4.769187348 186.0891593 0 0 LUCODFUPVSYZRC-UHFFFAOYSA-N 0 2,6-Dimethoxyphenol 4.083009786 154.0629974 C10787 0 KLIDCXVFHGNTTM-UHFFFAOYSA-N 0 2-Furoate 7.196596571 112.016062 C01546 0 SMNDYUVBFMFKNZ-UHFFFAOYSA-N HMDB00617 3-Isopropylcatechol 4.089368991 152.0837268 C01014 0 XLZHGKDRKSKCAU-UHFFFAOYSA-N 0 2-Octenedioicacid 7.228459781 172.0735093 0 LMFA01170085 BNTPVRGYUHJFHN-HWKANZROSA-N HMDB00341 L-lactide 4.749731621 144.0422952 0 0 JJTUDXZGHPGLLC-IMJSIDKUSA-N 0 Orotidine 12.81443502 288.0594198 0 0 FKCRAVPPBFWEJD-XVFCMESISA-N HMDB00788 Furfural diethyl acetal 4.370094817 170.0943082 C14280 0 SEILDMUKBMYIEZ-UHFFFAOYSA-N 0 Picein 4.798952071 298.1054636 C10720 0 GOZCEKPKECLKNO-RKQHYHRCSA-N 0 (-)-Menthyl O-beta-D-glucoside 4.546325271 318.2043488 C03962 LMPR0102090060 GZSDZJZIZBGBON-NZZARTGWSA-N 0 polyprenylpyrophosphate 4.152718679 300.0523719 0 0 YJTQQQQPZUKKGG-GQCTYLIASA-K 0 Taurohyocholate 4.519458986 515.2912862 C15516 LMST05040010 XSOLDPYUICCHJX-QZEPYOAJSA-N HMDB11637 Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate 6.211247131 204.0997328 C04586 0 UNVUFOXAXGOVFT-RNFRBKRXSA-N 0 4-methyl-3-oxoadipate 9.251381043 174.052823 0 0 0 0 Carpacin 4.272129313 192.0787153 C10435 0 OTRFVHWXENKCEG-ONEGZZNKSA-N 0 Phenol sulfate 5.198858021 173.9987242 C02180 0 CTYRPMDGLDAWRQ-UHFFFAOYSA-N 0 3-tert-Butyl-5-methylcatechol 4.098309891 180.115057 C03929 0 YKYXORJDSTUCTN-UHFFFAOYSA-N 0 L-Cladinose 4.760294754 176.1048703 C11917 0 YHVUVJYEERGYNU-SBEGJHHSSA-N 0 methyl pyruvate 4.051315536 102.0316787 0 0 CWKLZLBVOJRSOM-UHFFFAOYSA-N 0 Ethylmethylaceticacid 4.78711896 102.0680944 0 LMFA01020072 WLAMNBDJUVNPJU-UHFFFAOYSA-N HMDB02176 Diethyl 2-methyl-3-oxosuccinate 7.248235084 202.084094 C04067 0 OQOCQBJWOCRPQY-UHFFFAOYSA-N 0 (2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate 4.479260298 332.1835215 C04655 LMFA01170074 DQIHPEKINXOMBM-WBMJQRKESA-N 0 trans-4-Hydroxycyclohexanecarboxylate 8.377832785 144.0786412 C04404 0 HCFRWBBJISAZNK-IZLXSQMJSA-N HMDB01988 3-Methyladipicacid 7.248569567 160.0735243 0 LMFA01170095 SYEOWUNSTUDKGM-YFKPBYRVSA-L HMDB00555 Cytidine 2'-phosphate 17.30766664 323.0520377 C03104 0 YQUAKORMLHPSLZ-XVFCMESISA-N HMDB11692 2-Ethylhexyl phthalate 3.743372994 278.1516267 C03343 0 DJDSLBVSSOQSLW-UHFFFAOYSA-N HMDB13248 N4-(Acetyl-beta-D-glucosaminyl)asparagine 15.60373208 335.1330391 C04540 0 YTTRPBWEMMPYSW-HRRFRDKFSA-N HMDB00489 Genipin 4.256916669 226.0842787 C09780 0 AZKVWQKMDGGDSV-BCMRRPTOSA-N 0 Oxidized Watasenia luciferin 16.7036388 571.0718538 C03888 0 OIGFBCOUXJVZJQ-UHFFFAOYSA-N 0 Valproicacidglucuronide 9.647779386 320.1473334 0 0 HFJIBPMXGQVSGX-HGIFLAPPSA-N HMDB00901 Quinalphos 3.796933317 298.0546132 C11030 0 JYQUHIFYBATCCY-UHFFFAOYSA-N 0 Cyclic ADP-ribose 16.61991815 541.0606881 C13050 0 BQOHYSXSASDCEA-KEOHHSTQSA-N 0 itaconic anhydride 4.779294867 112.016066 0 0 OFNISBHGPNMTMS-UHFFFAOYSA-N 0 D-myo-Inositol 1,2-cyclic phosphate 16.353066 242.0192649 C04299 0 SXHMVNXROAUURW-FTYOSCRSSA-N HMDB01125 octulose 8-phosphate 16.82762974 320.0510588 0 0 0 0 3-acetamidopropanal 8.0581138 115.0632868 0 0 ARJPPNFIEQKVBB-UHFFFAOYSA-N HMDB12880 2-butyl-4-hydroxy-5-methyl-3(2H)-furanone 3.952348266 170.0942781 0 0 NSQYDLCQAQCMGE-UHFFFAOYSA-M 0 Ammodendrine 9.72210062 208.1573791 C10125 0 APKLQIQRPUDADG-GFCCVEGCSA-N 0 γ-thiomethyl glutamate 9.867791603 193.0408866 0 0 0 0 DHAP(10:0) 4.223706245 324.1343705 0 0 DWBYHKXQHTVKTE-UHFFFAOYSA-N HMDB11675 glycerophosphoserine 15.43844316 259.0456025 0 0 ZWZWYGMENQVNFU-AKGZTFGVSA-N 0 beta-Citryl-L-glutamic acid 20.59717373 321.0699043 0 0 GAQNUGISBQJMKO-YFKPBYRVSA-N HMDB13220 2-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate 13.63827684 186.0528215 0 0 HEWAJTLQEJUAGF-UHFFFAOYSA-L 0 5-Hydroxymethyl-2-furaldehyde 4.394470141 126.0317386 C11101 0 NOEGNKMFWQHSLB-UHFFFAOYSA-N 0 Berberastine 8.406264085 351.1103278 C09360 0 VFCGRXCCUHLLIP-UHFFFAOYSA-N 0 CCCP 7.208721415 204.0202675 C11164 0 UGTJLJZQQFGTJD-UHFFFAOYSA-N 0 5-6-Dihydrouridine 9.84213326 246.0849916 0 0 ZPTBLXKRQACLCR-XVFCMESISA-N HMDB00497 S-sulfanylglutathione 17.45680761 339.0564082 C17267 0 QBOLVLBSUGJHGB-WDSKDSINSA-N 0 Acetylglycine 9.78419656 117.0426207 0 0 OKJIRPAQVSHGFK-UHFFFAOYSA-N HMDB00532 2-oxobut-3-enanoate 7.220960136 100.0160426 0 0 DGUBLKUCHAAUFT-UHFFFAOYSA-M 0 Di(2-ethylhexyl) adipate 3.705935073 370.3085948 C14240 0 SAOKZLXYCUGLFA-UHFFFAOYSA-N 0 2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate 3.931411457 380.1616483 C15050 0 MYPFOICOYSUJOZ-UHFFFAOYSA-N 0 Glycerophosphoglycerol 12.94238988 246.0503238 C03274 0 LLCSXHMJULHSJN-UHFFFAOYSA-N 0 1-thio-β-D-glucose 18.87406397 196.0402373 0 0 0 0 Dibutyl adipate 7.236111503 258.1829696 C14253 0 XTJFFFGAUHQWII-UHFFFAOYSA-N 0 Patrinoside 4.891530291 462.2094017 C11640 0 BGDMXWQJUGENQP-QPCLWJSESA-N 0 p-Cresolglucuronide 7.205715773 284.0897344 0 0 JPAUCQAJHLSMQW-XPORZQOISA-N HMDB11686 Heptopyranosides 7.243172411 292.1526105 C02413 0 GWNOOUALMJFRLY-ZMHPAJMFSA-N 0 Nalpha-Methylhistidine 9.550105845 169.0850748 C03298 0 CYZKJBZEIFWZSR-LURJTMIESA-N 0 N-hydroxyisoleucine 8.545305506 147.0895364 0 0 YEGAKLYOVHUQIJ-UHFFFAOYSA-M 0 DL-Methionine sulfone 9.260936167 181.0407965 0 0 UCUNFLYVYCGDHP-UHFFFAOYSA-N 0 2-sinapoyloxy-3-butenylglucosinolate 17.99370812 595.1025011 0 0 0 0 L-Glutamate methylester 9.576419488 161.0688055 C05016 0 SEWIYICDCVPBEW-BYPYZUCNSA-N 0 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 12.95279541 321.0996139 C04544 0 HKBNQXMLSMKLJV-BQBZGAKWSA-N 0 Oxoamide 7.597483317 192.0899288 0 0 WOOSCPWOYYLIHS-UHFFFAOYSA-N HMDB01004 Succinylacetone 5.997648235 158.0579181 0 0 WYEPBHZLDUPIOD-UHFFFAOYSA-N HMDB00635 Nalpha,Nalpha-Dimethyl-L-histidine 8.248636076 183.1008108 C04259 0 IMOBSLOLPCWZKQ-ZETCQYMHSA-N 0 Tauropine 9.345809682 197.0357867 C01616 0 VHYQDLYSULDZSO-SCSAIBSYSA-N 0 2-deoxyglucose-6-phosphate 14.52476661 246.0504631 0 0 VVBOYOOUAHKCCJ-PBXRRBTRSA-N 0 N-Acetyl-D-mannosaminolactone 14.21839403 219.0741484 C03776 0 NELQYZRSPDCGRQ-XZBKPIIZSA-N 0 N-Acetylmethionine 7.237779852 191.0615498 C02712 0 XUYPXLNMDZIRQH-UHFFFAOYSA-N HMDB11745 sn-glycero-3-Phospho-1-inositol 16.16460917 334.0666683 C01225 0 BMVUIWJCUQSHLZ-UJGXJMNGSA-N HMDB11649 (S)-2-O-Sulfolactate 18.28798869 169.988662 C02914 0 CSRZVBCXQYEYKY-REOHCLBHSA-N 0 7-Ethoxycoumarin 9.855293376 190.0630222 C11052 0 LIFAQMGORKPVDH-UHFFFAOYSA-N 0 dTDP-3-oxo-4,6-dideoxy-alpha-D-glucose 13.41909027 530.0697979 C06618 0 0 0 methionol 4.540715281 106.0451104 0 0 CZUGFKJYCPYHHV-UHFFFAOYSA-N 0 Octane-1,8-diol 4.602626305 146.1306896 C14218 0 OEIJHBUUFURJLI-UHFFFAOYSA-N 0 L-Djenkolic acid 15.92273923 254.0395093 C08275 0 JMQMNWIBUCGUDO-WHFBIAKZSA-N 0 Ribothymidine 7.35624644 258.0851757 0 0 DWRXFEITVBNRMK-JXOAFFINSA-N HMDB00884 Magnoshinin 3.91802605 414.2041116 C10658 0 MWJAXRZVJODRGN-FPTDNZKUSA-N 0 2-(5'-methylthio)pentylmalate 4.533304087 250.0868501 C17222 0 OKIIWFXZWJTTLY-UHFFFAOYSA-N 0 Cys-Gly 13.98675313 178.0410643 C01419 0 ZUKPVRWZDMRIEO-VKHMYHEASA-N HMDB00078 N-Acetylindoxyl 4.664886051 175.0632488 C02298 0 NNJXIAOPPYUVAX-UHFFFAOYSA-N 0 2-Oxobutanoate 14.81447784 102.0316783 C00109 LMFA01060002 TYEYBOSBBBHJIV-UHFFFAOYSA-N HMDB00005 (2S)-2-Isopropylmalate 13.88349902 176.0684711 C02504 LMFA01170083 BITYXLXUCSKTJS-SSDOTTSWSA-N HMDB00402 CMP-2-aminoethylphosphonate 15.11116689 430.0658115 C05673 0 FBADRUOBFLBKJQ-PEBGCTIMSA-N 0 4-Hydroxy-2-oxopentanoate 13.5289324 132.0423075 C03589 0 HFKQINMYQUXOCH-UHFFFAOYSA-N 0 2-Hydroxy-2,4-pentadienoate 14.69327119 114.0317165 C00596 0 VHTQQDXPNUTMNB-ONEGZZNKSA-N 0 N-Acetyl-D-glucosamine 6-phosphate 14.8282561 301.0564344 C00357 0 BRGMHAYQAZFZDJ-RTRLPJTCSA-N HMDB01062 2-Oxosuccinamate 9.087603353 131.0218721 C02362 0 ONGPAWNLFDCRJE-UHFFFAOYSA-N 0 Phenylpyruvate 4.728659932 164.0474333 C00166 0 BTNMPGBKDVTSJY-UHFFFAOYSA-N HMDB00205 L-Aspartate 15.11023653 133.0375441 C00049 0 CKLJMWTZIZZHCS-REOHCLBHSA-N HMDB00191 N-Acetyl-L-aspartate 14.99549454 175.0480378 C01042 0 OTCCIMWXFLJLIA-BYPYZUCNSA-N HMDB00812 D-Cysteine 11.83051922 121.0197708 C00793 0 XUJNEKJLAYXESH-UWTATZPHSA-N HMDB03417 Hydantoin-5-propionate 8.887354678 172.0483499 C05565 0 VWFWNXQAMGDPGG-UHFFFAOYSA-N HMDB01212 4-Oxoglutaramate 10.75420452 145.0375902 C05572 0 UGKYJAWJZICPEX-UHFFFAOYSA-N 0 (R)-2,3-Dihydroxy-3-methylpentanoate 7.517219561 148.0736142 C06007 0 PDGXJDXVGMHUIR-UJURSFKZSA-N HMDB12140 Shikimate 13.56548821 174.0525846 C00493 0 JXOHGGNKMLTUBP-HSUXUTPPSA-N HMDB03070 L-Glutamate 14.79879103 147.0531874 C00025 0 WHUUTDBJXJRKMK-VKHMYHEASA-N HMDB00148 (S)-1-Pyrroline-5-carboxylate 15.66264995 113.0477284 C03912 0 DWAKNKKXGALPNW-BYPYZUCNSA-N HMDB01301 3-Dehydroquinate 11.19386139 190.0477596 C00944 0 WVMWZWGZRAXUBK-SYTVJDICSA-N HMDB12710 L-Isoleucine 10.83946659 131.0946506 C00407 LMFA01100047 AGPKZVBTJJNPAG-WHFBIAKZSA-N HMDB00172 Sulfoacetate 18.91263224 139.9779618 C14179 0 AGGIJOLULBJGTQ-UHFFFAOYSA-N 0 8-Methoxykynurenate 7.22528189 219.0533922 C05830 0 BXZSKDOPGDPDEG-UHFFFAOYSA-N 0 3-Oxo-4-methylpentanoic acid 4.741947727 130.0630409 C03467 LMFA01020276 ZXLSKTZECNUVIS-UHFFFAOYSA-N 0 5-Acetamidopentanoate 7.239227593 159.0895418 C03087 0 TZZSWAXSIGWXOS-UHFFFAOYSA-N HMDB12175 4-Methyl-2-oxopentanoate 7.26396551 130.0630165 C00233 0 BKAJNAXTPSGJCU-UHFFFAOYSA-N HMDB00695 L-Histidinol phosphate 14.33149836 221.0567127 C01100 0 CWNDERHTHMWBSI-YFKPBYRVSA-N 0 3-Indoleglycolaldehyde 9.521325928 175.0632865 C03230 0 XKZDNWMDLGQXML-UHFFFAOYSA-N 0 3-(4-Hydroxyphenyl)pyruvate 7.230820247 180.0424306 C01179 0 KKADPXVIOXHVKN-UHFFFAOYSA-N HMDB00707 2-Oxohept-3-enedioate 11.65125421 172.0372143 C03063 0 HYVSZVZMTYIHKF-IWQZZHSRSA-N 0 4-Imidazolone-5-propanoate 8.416705322 156.0534442 C03680 0 HEXMLHKQVUFYME-UHFFFAOYSA-N HMDB01014 2-Hydroxyethanesulfonate 11.37985182 125.9987265 C05123 0 SUMDYPCJJOFFON-UHFFFAOYSA-N HMDB03903 2-Isopropylmaleate 7.26281149 158.0578546 C02631 0 NJMGRJLQRLFQQX-HYXAFXHYSA-N HMDB12241 (S)-2-Acetolactate 14.90309147 132.0423023 C06010 0 NMDWGEGFJUBKLB-YFKPBYRVSA-N HMDB06855 (2R,3S)-3-Isopropylmalate 9.044114948 176.0682498 C04411 0 RNQHMTFBUSSBJQ-CRCLSJGQSA-N HMDB12156 5-Oxoproline 10.31843732 129.0426319 C01879 0 ODHCTXKNWHHXJC-VKHMYHEASA-N HMDB00267 Carbamoyl phosphate 19.07904572 140.9829364 C00169 0 FFQKYPRQEYGKAF-UHFFFAOYSA-N HMDB01096 (S)-2-Aceto-2-hydroxybutanoate 7.542331073 146.0579252 C06006 LMFA01050383 VUQLHQFKACOHNZ-LURJTMIESA-N HMDB06900 [FA hydroxy(7:1/2:0)] 2,4-dihydroxy-2-heptenedioc acid 9.099032504 190.0477655 C06201 LMFA01170062 APNIDHDQYISZAE-HYXAFXHYSA-N 0 Imidazol-5-yl-pyruvate 11.73870352 154.0380456 C03277 0 JEJNWEREQWMOHB-UHFFFAOYSA-N 0 O-Acetylcarnitine 7.213050896 203.1156423 C02571 0 RDHQFKQIGNGIED-MRVPVSSYSA-O HMDB00201 (2S)-2-Isopropyl-3-oxosuccinate 7.259194824 174.0527918 C04236 0 HIIZAGQWABAMRR-BYPYZUCNSA-N HMDB12149 2-Oxoglutaramate 7.857774125 145.0375453 C00940 0 COJBGNAUUSNXHX-UHFFFAOYSA-N HMDB01552 N-Acetyl-L-glutamate 14.46210524 189.0636389 C00624 0 RFMMMVDNIPUKGG-YFKPBYRVSA-N HMDB01138 formyl-isoglutamine 10.52633114 174.0640625 C16674 0 WLTXUKAQFBTJKS-UHFFFAOYSA-N 0 Ethanolamine phosphate 15.67159598 141.0191705 C00346 0 SUHOOTKUPISOBE-UHFFFAOYSA-N HMDB00224 2-Oxoadipate 15.38890774 160.0371933 C00322 LMFA01170121 FGSBNBBHOZHUBO-UHFFFAOYSA-N HMDB00225 O-Acetyl-L-serine 10.79675114 147.0531861 C00979 0 VZXPDPZARILFQX-BYPYZUCNSA-N HMDB03011 N-Carbamyl-L-glutamate 16.89640834 190.0590676 C05829 0 LCQLHJZYVOQKHU-VKHMYHEASA-N 0 Homoisocitrate 19.00437469 206.0426499 C05662 0 OEJZZCGRGVFWHK-WVZVXSGGSA-N 0 2-Hydroxy-3-(4-hydroxyphenyl)propenoate 8.230561585 180.042313 C05350 0 GQYBCIHRWMPOOF-YVMONPNESA-N HMDB06915 L-Aspartate 4-semialdehyde 10.77205684 117.0426454 C00441 0 HOSWPDPVFBCLSY-VKHMYHEASA-N HMDB12249 N-Formyl-L-methionine 7.262288899 177.0458881 C03145 0 PYUSHNKNPOHWEZ-YFKPBYRVSA-N HMDB01015 (S)-3-Hydroxyisobutyrate 7.251153442 104.0473364 C06001 0 DBXBTMSZEOQQDU-VKHMYHEASA-N HMDB00023 Phenyllactate 6.467705548 166.0629752 C05607 0 VOXXWSYKYCBWHO-MRVPVSSYSA-N HMDB00748 5-L-Glutamyl-taurine 15.75992056 254.0572665 C05844 0 WGXUDTHMEITUBO-YFKPBYRVSA-N HMDB04195 (R)-2,3-Dihydroxy-3-methylbutanoate 8.903298863 134.0580336 C04272 0 JTEYKUFKXGDTEU-VKHMYHEASA-N HMDB12141 3-(4-Hydroxyphenyl)lactate 9.247255765 182.0579055 C03672 0 JVGVDSSUAVXRDY-UHFFFAOYSA-N HMDB00755 L-Cysteine 16.20169696 121.0196327 C00097 0 XUJNEKJLAYXESH-REOHCLBHSA-N HMDB00574 Phenylacetylglycine 7.319707298 193.0738816 C05598 0 UTYVDVLMYQPLQB-UHFFFAOYSA-N HMDB00821 N-Hydroxy-L-tyrosine 10.3595249 197.0689041 C03004 0 CNIUEVQJABPUIJ-QMMMGPOBSA-N 0 S-Sulfo-L-cysteine 17.79817776 200.9765774 C05824 0 NOKPBJYHPHHWAN-REOHCLBHSA-N HMDB00731 5-Hydroxyindolepyruvate 4.659542384 219.0531498 C05646 0 HKNXPMPZYQXTDD-UHFFFAOYSA-N 0 L-Olivosyl-oleandolide 3.800118748 516.2930493 C11991 LMPK04000032 SBBLTTCUMKGRJI-GYHYDPCPSA-N 0 Stealthin C 16.89537301 307.0841258 C12392 0 BNUJIESPRPGZOC-UHFFFAOYSA-N 0 3,6,8-Trimethylallantoin 12.65881819 200.0909238 C16362 0 SUPBSHBVIKDGQN-UHFFFAOYSA-N 0 Dihydroclavaminic acid 12.3968727 200.0797609 C06659 0 BONQGFBLZGPXMG-PIYBLCFFSA-N 0 Slaframine 7.115016595 240.1473589 C06185 0 UQNSGOYQGBXKSN-MCIGGMRASA-N 0 3-Isopropylbut-3-enoic acid 11.51657992 128.0837719 C11950 LMFA01020123 WAQITWDITIAIFA-UHFFFAOYSA-N 0 5-Hydroxyferulate 7.25376001 210.0527653 C05619 0 YFXWTVLDSKSYLW-NSCUHMNNSA-N 0 3,5-dihydroxyanisole 4.308767935 140.0473613 0 0 HDVRLUFGYQYLFJ-UHFFFAOYSA-N 0 6-endo-Hydroxycineole 4.378615535 170.1306714 C03092 LMPR0102090065 YVCUGZBVCHODNB-ZCUBBSJVSA-N 0 4-Hydroxycinnamyl alcohol 4-D-glucoside 4.44859599 312.1210426 C05855 0 CRVXJSNSTGEXDX-HHMSBIESSA-N 0 Xanthoxin 3.750724161 250.156866 C13453 0 ZTALKMXOHWQNIA-TVBSHJCBSA-N 0 6alpha-Hydroxy-castasterone 3.570834435 466.3666109 C15803 0 CVXIEYXJQSRIAC-NVHAJTKRSA-N 0 Ferulate 7.041983365 194.0578433 C01494 0 KSEBMYQBYZTDHS-HWKANZROSA-N HMDB00954 2-Methylcitrate 17.68877055 206.0427592 C02225 0 YNOXCRMFGMSKIJ-WVBDSBKLSA-N HMDB00379 Maleic acid 12.94488436 116.0110129 C01384 0 VZCYOOQTPOCHFL-UPHRSURJSA-N HMDB00176 N-Acetylneuraminate 13.50312842 309.1061647 C00270 0 SQVRNKJHWKZAKO-LUWBGTNYSA-N HMDB00230 3-Phospho-D-glycerate 17.41008851 185.9929289 C00197 0 OSJPPGNTCRNQQC-UWTATZPHSA-N HMDB00807 D-Ribose 14.80850106 150.0530029 C00121 0 HMFHBZSHGGEWLO-SOOFDHNKSA-N HMDB00283 D-Glucose 6-phosphate 17.04152657 260.0297342 C00092 0 NBSCHQHZLSJFNQ-GASJEMHNSA-N HMDB01401 (R,R)-Tartaric acid 18.46332173 150.0166164 C00898 0 FEWJPZIEWOKRBE-UHFFFAOYSA-N HMDB00956 UDP-glucuronate 19.88838094 580.0346339 C00167 0 HDYANYHVCAPMJV-LXQIFKJMSA-N HMDB00935 Ascorbate 14.79061856 176.0321466 C00072 0 CIWBSHSKHKDKBQ-JLAZNSOCSA-N HMDB00044 L-Fucose 1-phosphate 13.58488552 244.0347898 C02985 0 PTVXQARCLQPGIR-SXUWKVJYSA-N HMDB01265 Succinate 15.60585004 118.0266734 C00042 LMFA01170043 KDYFGRWQOYBRFD-UHFFFAOYSA-N HMDB00254 (R)-Lactate 14.91860411 90.03162711 C00256 LMFA01050002 JVTAAEKCZFNVCJ-UWTATZPHSA-N HMDB01311 D-Glucose 14.63761663 180.0633998 C00221 0 WQZGKKKJIJFFOK-GASJEMHNSA-N HMDB00122 D-Xylulose 13.21996844 150.0528543 C00310 0 LQXVFWRQNMEDEE-OVEKKEMJSA-N HMDB01644 cis-Aconitate 18.76871609 174.0164744 C00417 0 GTZCVFVGUGFEME-IWQZZHSRSA-N HMDB00072 meso-Tartaric acid 16.15565747 150.0166596 C00552 0 FEWJPZIEWOKRBE-XIXRPRMCSA-N 0 Citrate 18.88170131 192.0270793 C00158 0 KRKNYBCHXYNGOX-UHFFFAOYSA-N HMDB00094 D-Mannose 13.61322312 180.063404 C00159 0 WQZGKKKJIJFFOK-QTVWNMPRSA-N HMDB00169 UDP-glucose 16.70382022 566.0553464 C00029 0 HSCJRCZFDFQWRP-JZMIEXBBSA-N HMDB00286 D-Glucono-1,5-lactone 15.88086247 178.0478562 C00198 0 PHOQVHQSTUBQQK-SQOUGZDYSA-N HMDB00150 Propanoyl phosphate 11.80625517 154.0032064 C02876 0 FMNMEQSRDWIBFO-UHFFFAOYSA-N 0 Oxalate 18.52255172 89.99527456 C00209 LMFA01170031 MUBZPKHOEPUJKR-UHFFFAOYSA-N HMDB02329 D-Fructose 6-phosphate 16.20181234 260.0296874 C00085 0 BGWGXPAPYGQALX-VRPWFDPXSA-N HMDB00124 UDP-N-acetyl-D-galactosamine 15.3269678 607.081295 C00203 LMSL01010002 LFTYTUAZOPRMMI-UHFFFAOYSA-N HMDB00304 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 12.94379044 136.0372204 C01620 LMFA01050097 JPIJQSOTBSSVTP-UHFFFAOYSA-N HMDB00943 Xylitol 12.82644002 152.0684956 C00379 0 HEBKCHPVOIAQTA-SCDXWVJYSA-N HMDB02917 D-Glucarate 17.61722209 210.0377175 C00818 0 DSLZVSRJTYRBFB-LLEIAEIESA-L 0 L-Arabinose 12.08921309 150.0530347 C00259 0 SRBFZHDQGSBBOR-HWQSCIPKSA-N HMDB00646 2,5-Dioxopentanoate 12.7291499 130.0266833 C00433 0 VHKNBDIQDAXGBL-UHFFFAOYSA-N 0 2-Acetolactate 7.273097685 132.0422887 C00900 0 NMDWGEGFJUBKLB-UHFFFAOYSA-N HMDB06833 Glycerol 10.22041784 92.04729448 C00116 0 PEDCQBHIVMGVHV-UHFFFAOYSA-N HMDB00131 3-Ethylmalate 13.90785308 162.0528657 C01989 0 JUCRENBZZQKFGK-UHFFFAOYSA-N 0 3,5/4-Trihydroxycyclohexa-1,2-dione 10.17820971 160.0372059 C04287 0 SHFQRUVRUBHHRE-CJPQEGFPSA-N 0 6-Phospho-D-gluconate 18.17953867 276.0246834 C00345 0 BIRSGZKFKXLSJQ-SQOUGZDYSA-N HMDB01316 D-Erythrose 10.46952469 120.0423493 C01796 0 FMAORJIQYMIRHF-HERZVMAMSA-N HMDB02649 Diacetyl 7.542513249 86.03667255 C00741 LMFA12000012 QSJXEFYPDANLFS-UHFFFAOYSA-N HMDB03407 D-Sorbitol 13.76815526 182.0790173 C00794 0 FBPFZTCFMRRESA-JGWLITMVSA-N HMDB00247 (R)-3-((R)-3-Hydroxybutanoyloxy)butanoate 13.33638696 190.0841361 C04546 0 RILHUWWTCSDPAN-PHDIDXHHSA-N 0 D-Xylonolactone 15.63266289 148.0372106 C02266 0 XXBSUZSONOQQGK-FLRLBIABSA-N HMDB11676 Mesaconate 13.08250529 130.0267157 C01732 LMFA01170116 HNEGQIOMVPPMNR-NSCUHMNNSA-N HMDB00749 4-Hydroxybutanoic acid 8.165912023 104.0473629 C00989 LMFA01050006 SJZRECIVHVDYJC-UHFFFAOYSA-N HMDB00710 Methyloxaloacetate 8.017982363 146.0215263 C06030 0 CXJNNMFPXAHDPF-REOHCLBHSA-N 0 (R)-2-Ethylmalate 10.23070689 162.05287 C02488 0 YVYGHRNLPUMVBU-ZCFIWIBFSA-N 0 (S)-Malate 16.56975694 134.0216204 C00149 0 BJEPYKJPYRNKOW-REOHCLBHSA-N HMDB00156 Salicin 7.306876333 286.1053495 C01451 0 NGFMICBWJRZIBI-UJPOAAIJSA-N HMDB03546 D-Sedoheptulose 7-phosphate 16.44566561 290.0403199 C05382 0 JDTUMPKOJBQPKX-UHFFFAOYSA-N 0 Phosphoenolpyruvate 18.25274503 167.9824026 C00074 0 DTBNBXWJWCWCIK-UHFFFAOYSA-N HMDB00263 GDP-mannose 18.61642268 605.0769036 C00096 0 MVMSCBBUIHUTGJ-GDJBGNAASA-N HMDB01163 3-O-Methyl-myo-inositol 10.56526493 194.0791632 C03660 0 DSCFFEYYQKSRSV-ABXOWTNVSA-N 0 D-Ribose 5-phosphate 15.89251017 230.0191295 C00117 0 KTVPXOYAKDPRHY-SOOFDHNKSA-N HMDB01548 D-Xylonate 13.55932782 166.0477314 C00502 0 QXKAIJAYHKCRRA-RUVKFHFMSA-M 0 Pyruvate 8.523039088 88.01593339 C00022 LMFA01060077 LCTONWCANYUPML-UHFFFAOYSA-N HMDB00243 (S)-Lactate 9.848942478 90.03162755 C00186 0 JVTAAEKCZFNVCJ-REOHCLBHSA-N HMDB00190 D-Glyceraldehyde 3-phosphate 16.46904215 169.9980339 C00118 0 LXJXRIRHZLFYRP-VKHMYHEASA-N HMDB01112 GDP-L-fucose 17.96898725 589.0825219 C00325 0 LQEBEXMHBLQMDB-JGQUBWHWSA-N HMDB01095 D-Fructose 17.1509425 180.0634609 C00095 0 RFSUNEUAIZKAJO-VRPWFDPXSA-N HMDB00660 L-Lyxonate 13.94091003 166.0477292 C05412 0 QXKAIJAYHKCRRA-UHFFFAOYSA-N 0 UDP-D-xylose 16.62510005 536.0442256 C00190 0 DQQDLYVHOTZLOR-WJCCNOJNSA-N HMDB01018 Arbutin 7.18979063 272.0894801 C06186 0 BJRNKVDFDLYUGJ-RMPHRYRLSA-N 0 2-Oxoglutarate 16.22181672 146.0215871 C00026 0 KPGXRSRHYNQIFN-UHFFFAOYSA-N HMDB00208 D-Gluconic acid 14.48719399 196.0581847 C00257 0 RGHNJXZEOKUKBD-SQOUGZDYSA-N HMDB00625 L-Rhamnono-1,4-lactone 8.053471848 162.0528177 C02991 0 VASLEPDZAKCNJX-KLVWXMOXSA-N 0 D-Mannonate 14.05216268 196.0582219 C00514 0 RGHNJXZEOKUKBD-MBMOQRBOSA-M 0 1-O-Methyl-myo-inositol 13.39535082 194.0790075 C03659 0 DSCFFEYYQKSRSV-AGZHHQKVSA-N 0 (R)-S-Lactoylglutathione 9.951114126 379.1048786 C03451 0 VDYDCVUWILIYQF-CSMHCCOUSA-N HMDB01066 ADP 15.13769588 427.0294823 C00008 0 XTWYTFMLZFPYCI-KQYNXXCUSA-N HMDB01341 Orthophosphate 14.39463112 97.97707051 C00009 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N HMDB02142 NADH 13.40831437 665.1247521 C00004 0 BOPGDPNILDQYTO-NNYOXOHSSA-N HMDB01487 FMN 11.21693342 456.1048499 C00061 0 FVTCRASFADXXNN-SCRDCRAPSA-N HMDB01520 ATP 16.59984594 506.9958897 C00002 0 ZKHQWZAMYRWXGA-KQYNXXCUSA-N HMDB00538 D-Fructose 1,6-bisphosphate 18.52401123 339.9961216 C00354 0 RNBGYGVWRKECFJ-VRPWFDPXSA-N HMDB01058 CMP-N-trimethyl-2-aminoethylphosphonate 14.04927495 472.1126611 C05674 0 RNUGPSIGKYHQNQ-OJAKKHQRSA-O 0 2-C-Methyl-D-erythritol 4-phosphate 14.32749493 216.0400293 C11434 0 XMWHRVNVKDKBRG-UHNVWZDZSA-N 0 Taurocholate 27.36909762 515.291783 C05122 LMST05040001 WBWWGRHZICKQGZ-BKXUXKPJSA-N HMDB00036 Phosphodimethylethanolamine 14.61138575 169.0503317 C13482 0 BLHVJAAEHMLMOI-UHFFFAOYSA-N 0 Tetradecanoic acid 3.73970058 228.2088634 C06424 LMFA01010014 TUNFSRHWOTWDNC-UHFFFAOYSA-N HMDB00806 Dodecanoic acid 3.804783341 200.1775991 C02679 LMFA01010012 POULHZVOKOAJMA-UHFFFAOYSA-N HMDB00638 Decanoic acid 3.932760936 172.1463248 C01571 LMFA01010010 GHVNFZFCNZKVNT-UHFFFAOYSA-N HMDB00511 Hexadecanoic acid 3.694028727 256.2400358 C00249 LMFA01010001 IPCSVZSSVZVIGE-UHFFFAOYSA-N HMDB00220 Glycochenodeoxycholate 4.383136156 449.3143802 C05466 LMST05030008 GHCZAUBVMUEKKP-GYPHWSFCSA-N HMDB00637 Octadecanoic acid 3.656535059 284.2713302 C01530 LMFA01010018 QIQXTHQIDYTFRH-UHFFFAOYSA-N HMDB00827 N-Methylethanolamine phosphate 14.68212365 155.0347937 C01210 0 HZDCAHRLLXEQFY-UHFFFAOYSA-N 0 Acetoacetate 7.296583329 102.0316693 C00164 LMFA01060003 WDJHALXBUFZDSR-UHFFFAOYSA-N HMDB00060 sn-Glycerol 3-phosphate 15.06316774 172.0136777 C00093 0 AWUCVROLDVIAJX-GSVOUGTGSA-N HMDB00126 Tetracosanoic acid 3.578591945 368.3656604 C08320 LMFA01010024 QZZGJDVWLFXDLK-UHFFFAOYSA-N HMDB02003 sn-glycero-3-Phosphoethanolamine 15.40392895 215.0558766 C01233 0 JZNWSCPGTDBMEW-RXMQYKEDSA-N HMDB00114 Taurine 15.31563637 125.0146793 C00245 0 XOAAWQZATWQOTB-UHFFFAOYSA-N HMDB00251 FA(16:1) 3.703372412 254.2247171 C08362 LMFA01030056 SECPZKHBENQXJG-FPLPWBNLSA-N HMDB03229 CDP-ethanolamine 16.24223567 446.0605774 C00570 0 WVIMUEUQJFPNDK-PEBGCTIMSA-N HMDB01564 Glutarate 14.46653171 132.0422658 C00489 LMFA01170046 JFCQEDHGNNZCLN-UHFFFAOYSA-N HMDB00661 12-OPDA 3.834887684 292.2038719 C01226 0 PMTMAFAPLCGXGK-JMTMCXQRSA-N 0 O-Palmitoyl-R-carnitine 3.794954602 399.33531 C02990 LMFA07070004 XOMRRQXKHMYMOC-OAQYLSRUSA-N HMDB00222 FA (13:1) tridecenoic acid 3.819621847 212.1774173 0 LMFA01030044 GQVYBECSNBLQJV-VAWYXSNFSA-N 0 2S-Hydroxytetradecanoic acid 3.875895419 244.2038444 C13790 LMFA01050001 JYZJYKOZGGEXSX-ZDUSSCGKSA-N HMDB02261 [FA dimethyl(13:0)] 2,5-dimethyl-2E-tridecenoic acid 3.754013346 240.2085753 0 LMFA01020109 GEHLKZFXBXCLPH-WYMLVPIESA-N 0 2-Butenoate 12.931687 86.03666157 C01771 LMFA01030194 LDHQCZJRKDOVOX-NSCUHMNNSA-N HMDB10720 FA (7:1) heptenal 4.857239628 112.0888289 0 LMFA06000019 NDFKTBCGKNOHPJ-AATRIKPKSA-N 0 [FA (20:1)] 11Z-eicosenoic acid 3.641423543 310.2873352 C16526 LMFA01030085 BITHHVVYSMSWAG-KTKRTIGZSA-N HMDB02231 FA methyl(6:1) 6.389518405 128.0837588 0 LMFA01020100 AKOVMBAFZSPEQU-WAYWQWQTSA-N 0 [FA hydroxy(10:0)] 3-hydroxy-decanoic acid 3.987604014 188.1412286 0 LMFA01050153 FYSSBMZUBSBFJL-UHFFFAOYSA-N HMDB02203 FA methyl(18:0) 3.658820694 298.2871929 0 LMFA01020015 BEOUGZFCUMNGOU-UHFFFAOYSA-N HMDB04085 FA methyl(14:0) dodecanedioic acid 4.820798817 244.167306 0 LMFA01170010 WQASHJMJHNWVAP-UHFFFAOYSA-N 0 [FA oxo(5:0)] 3-oxo-4-pentenoic acid 6.24809309 114.0317232 0 LMFA01060166 KSSFGJUSMXZBDD-UHFFFAOYSA-N 0 [FA] Methyl jasmonate 4.041386773 224.1413371 C11512 LMFA02020010 GEWDNTWNSAZUDX-WQMVXFAESA-N 0 [FA (25:0)] pentacosanoic acid 3.575051833 382.3809409 0 LMFA01010025 MWMPEAHGUXCSMY-UHFFFAOYSA-N HMDB02361 FA oxo(16:0) 3.75825518 270.2193215 0 LMFA01060050 ZVNHILZUTNYFGT-UHFFFAOYSA-N 0 [FA oxo(7:0)] 2-oxo-heptanoic acid 6.287229884 144.0786583 0 LMFA01060011 IDDYNNYMUPHFMO-UHFFFAOYSA-N 0 FA methyl(8:0) 4.028498858 158.1306711 0 LMFA01020002 GPOPHQSTNHUENT-UHFFFAOYSA-N 0 FA hydroxy(6:0) 4.809753471 132.0786635 0 LMFA01050011 NYHNVHGFPZAZGA-UHFFFAOYSA-N HMDB01624 [FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid 3.69982241 278.2247392 C06427 LMFA01030152 DTOSIQBPPRVQHS-PDBXOOCHSA-N HMDB01388 FA hydroxy(12:0) dodecanoic acid 4.270736203 216.1725609 0 LMFA01050036 YDZIJQXINJLRLL-UHFFFAOYSA-N 0 Suberic acid 11.02427926 174.0892278 C08278 LMFA01170001 TYFQFVWCELRYAO-UHFFFAOYSA-N HMDB00893 [FA hydroxy(18:1)] 9,10-dihydroxy-12Z-octadecenoic acid 3.828017803 314.245804 C14828 LMFA01050350 XEBKSQSGNGRGDW-YFHOEESVSA-N HMDB04704 FA methyl(16:0)] tetradecanedioic acid 7.235556328 272.1987433 0 LMFA01170019 HTLFNPZXCRJHSI-UHFFFAOYSA-N 0 FA (20:0) 3.635153453 312.3030293 C06425 LMFA01010020 VKOBVWXKNCXXDE-UHFFFAOYSA-N HMDB02212 [FA (7:0/2:0)] Heptanedioic acid 13.48030076 160.0735786 C02656 LMFA01170051 WLJVNTCWHIRURA-UHFFFAOYSA-N HMDB00857 (-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside 4.035185865 390.1892777 0 LMFA02020014 QPYZJXJBZOQDGA-RJHSSNJMSA-N 0 [FA oxo(16:2)] cyclopentanehexanoic acid 3.828020118 268.2035725 0 LMFA02010014 MTWJEFNRVOYKJI-ZIAGYGMSSA-N 0 FA dioxo(10:0) 4.408666633 200.1049407 0 LMFA01060079 AEVOBXGBFZDZTC-UHFFFAOYSA-N 0 FA methyl(15:0) tridecanedioic acid 4.09451436 258.1831142 0 LMFA01170015 BNDKRNYIWRVFJZ-UHFFFAOYSA-N 0 [FA (22:1)] 13Z-docosenoic acid 3.6272655 338.3185646 C08316 0 DPUOLQHDNGRHBS-KTKRTIGZSA-N HMDB02068 [FA (18:1)] 9Z-octadecenoic acid 3.669228161 282.2559747 C00712 LMFA01030002 ZQPPMHVWECSIRJ-KTKRTIGZSA-N HMDB00207 Hexanoic acid 4.761333825 116.0837686 C01585 LMFA01010006 FUZZWVXGSFPDMH-UHFFFAOYSA-N HMDB00535 FA methyl(12:0) dodecanoic acid 3.781901734 214.1932852 0 LMFA01020005 YETWOCQNUTWSQA-UHFFFAOYSA-N 0 FA (17:0) 3.67793908 270.2556904 0 LMFA01010017 KEMQGTRYUADPNZ-UHFFFAOYSA-N HMDB02259 FA methyl(14:0) 3.718565527 242.2246462 C16665 LMFA01020008 XKLJLHAPJBUBNL-UHFFFAOYSA-N 0 [FA (14:0/2:0)] Tetradecanedioic acid 4.770345412 258.183008 C11002 LMFA01170018 HQHCYKULIHKCEB-UHFFFAOYSA-N HMDB00872 FA (22:0) 3.859635433 314.3186431 0 LMFA05000076 KUWCMTFKTVOJID-UHFFFAOYSA-N 0 FA hydroxy(24:0) 3.615467707 382.3450207 0 LMFA01050118 UFOOFOUFKSIFCD-MDZDMXLPSA-N 0 FA hydroxy(16:0)] hexadecanoic acid 3.811186788 272.2348997 0 LMFA01050047 JGHSBPIZNUXPLA-UHFFFAOYSA-N 0 FA methyl(6:0) 4.467447706 130.0994323 0 LMFA01020080 CVKMFSAVYPAZTQ-UHFFFAOYSA-N 0 5-Hydroxypentanoate 7.260234473 118.0630229 C02804 LMFA01050010 PHOJOSOUIAQEDH-UHFFFAOYSA-N 0 FA hydroxy(10:0) 4.628606336 188.1412082 0 LMFA01050029 GHPVDCPCKSNJDR-UHFFFAOYSA-N 0 3,7-Dimethyl-2E,6E-decadien-1,10-dioic acid 4.119024976 226.1205275 0 LMFA01170130 DCSNNHVJJADJBX-JKHSSWLHSA-N 0 [FA methyl(14:0/2:0)] 3-methyl-tetradecanedioic acid 4.7389385 272.1987838 0 LMFA01170019 HTLFNPZXCRJHSI-UHFFFAOYSA-N 0 [FA trihydroxy(18:1)] 9S,12S,13S-trihydroxy-10E-octadecenoic acid 4.246716089 330.2406741 C14833 LMFA02000014 MDIUMSLCYIJBQC-MVFSOIOZSA-N HMDB04708 [FA hydroxy,methoxy(18:0)] 12,13-dihydroxy-11-methoxy-9-octadecenoic acid 4.229789847 344.2561949 0 LMFA01080006 VLWJNSLOMXQTLE-SDNWHVSQSA-N 0 FA (8:0) octanoic acid 4.21438161 144.1150597 C06423 LMFA01010008 WWZKQHOCKIZLMA-UHFFFAOYSA-N HMDB00482 5S-HETE di-endoperoxide 3.948110767 402.2253732 0 LMFA03000011 DOXGUXRZAOCYPM-IPIAXWAYSA-N 0 [FA trimethyl(13:0)] 4,8,12-trimethyl-tridecanoic acid 7.046764365 256.2400921 0 LMFA01020249 FUYCAQNCWDAOLQ-UHFFFAOYSA-N HMDB02396 FA oxo(18:0) 3.720993691 298.2510471 0 LMFA01060060 YQGGUZWHNVQJMF-UHFFFAOYSA-N HMDB10736 Triacontanedioic acid 3.530661774 482.4330166 0 LMFA01170042 JADFUOUIMWDTFX-UHFFFAOYSA-N 0 [FA (18:2)] octadecadienoic acid 3.777418965 312.2302636 C04717 LMFA01040001 JDSRHVWSAMTSSN-IRQZEAMPSA-N HMDB03871 [FA dioxo(8:0)] 4,7-dioxo-octanoic acid 4.795583317 172.0735658 0 LMFA01060156 PTSAPRTVUVUNGB-UHFFFAOYSA-N 0 FA (12:1) Decenedioic acid 4.770057976 200.1049369 0 LMFA01170032 XUNMWLWTZWWEIE-FNORWQNLSA-N HMDB00603 [FA hydroxy(10:0)] 3R-hydroxy-decanoic acid 7.120700547 188.1411585 0 LMFA01050245 FYSSBMZUBSBFJL-SECBINFHSA-N HMDB10725 3-Oxododecanoic acid 4.044720696 214.1569831 C02367 LMFA01060091 DZHSPYMHDVROSM-UHFFFAOYSA-N HMDB10727 [FA methyl(16:0)] 14-methyl-hexadecanoic acid 7.064905171 270.2556441 0 LMFA01020011 FXUKWLSZZHVEJD-UHFFFAOYSA-N 0 Pentadecanoic acid 7.084681053 242.224538 C16537 LMFA01010015 WQEPLUUGTLDZJY-UHFFFAOYSA-N HMDB00826 [FA methyl,hydroxy,oxo(18:0)]octadecenoate 3.800369161 342.2402582 0 LMFA01050149 ANQDBAGCBZAGCW-CCEZHUSRSA-N 0 [FA (13:0/2:0)] Tridecanedioic acid 7.292814373 244.1673229 0 LMFA01170014 DXNCZXXFRKPEPY-UHFFFAOYSA-N HMDB02327 [FA (11:0/2:0)] Undecanedioic acid 9.333502864 216.1361445 0 LMFA01170007 LWBHHRRTOZQPDM-UHFFFAOYSA-N HMDB00888 Prostaglandin F1alpha 3.812766686 356.2559618 C06475 LMFA03010137 DZUXGQBLFALXCR-CDIPTNKSSA-N HMDB02685 FA methyl (7:1) 6.048377552 142.0994229 0 LMFA01020102 FYZUENZXIZCLAZ-VOTSOKGWSA-N 0 3-Hydroxysubericacid 7.958183902 190.0840174 0 LMFA01170093 ARJZZFJXSNJKGR-UHFFFAOYSA-N HMDB00325 3-Hydroxydodecanedioicacid 4.537021839 246.1467262 0 LMFA01170089 FYVQCLGZFXHEGL-UHFFFAOYSA-N HMDB00413 FA oxo(21:0) 3.678451029 340.2978646 0 LMFA01060135 RNIWLIHFOSDVEB-UHFFFAOYSA-N 0 [FA methyl(12:0/2:0)] 2-methyl-dodecanedioic acid 3.993369548 244.1673652 0 LMFA01170010 WQASHJMJHNWVAP-UHFFFAOYSA-N 0 [FA oxo(8:1)] 5-oxo-7-octenoic acid 4.297270659 156.0786897 0 LMFA01060165 HWLHBDCASWFKNP-UHFFFAOYSA-N 0 [FA hydroxy(18:1)] 12,13-dihydroxy-9Z-octadecenoic acid 4.368550575 314.2458322 C14829 LMFA01050351 CQSLTKIXAJTQGA-FLIBITNWSA-N HMDB04705 [FA (11:0)] undecanoic acid 3.892236784 186.1619853 0 LMFA01010011 ZDPHROOEEOARMN-UHFFFAOYSA-N HMDB00947 [FA methyl(12:1)] 2-methyl-2-dodecenoic acid 4.8834902 212.1776208 0 LMFA01020107 JVAKNQLSBYBCSZ-VAWYXSNFSA-N 0 FA hydroxy(7:0) 4.752437934 146.094322 0 LMFA01050016 RGMMREBHCYXQMA-UHFFFAOYSA-N 0 FA oxo(22:0) 3.615735297 354.3138253 0 LMFA01060139 NRNVQOWXYJTJKK-UHFFFAOYSA-N 0 [FA (8:0)] octanoic acid 7.069690818 144.1150242 C06423 LMFA01010008 WWZKQHOCKIZLMA-UHFFFAOYSA-N HMDB00482 FA (9:1) nonynoic acid 6.205417221 154.0994221 0 LMFA01030504 ZAWLBSATNLQTON-UHFFFAOYSA-N 0 FA oxo(12:1) 3.969958619 212.1413229 C16309 LMFA01060093 INMKWUNQKOWGEZ-VQHVLOKHSA-N 0 [FA trihydrox] 9S,11R,15S-trihydroxy-2,3-dinor-13E-prostaenoic acid-cyclo[8S,12R] 3.858463208 328.225214 C14795 LMFA03010154 XHHYJZGDOMKLEE-RLDLTEIJSA-N 0 FA hydroxy(15:0) 3.863509211 258.2192766 0 LMFA01050045 NKASEPJANRVKDD-UHFFFAOYSA-N 0 FA oxo(7:0) 7.289812057 144.0786256 0 LMFA01060011 IDDYNNYMUPHFMO-UHFFFAOYSA-N 0 3-Methylbutanoic acid 7.239759195 102.0680717 C08262 LMFA01020181 GWYFCOCPABKNJV-UHFFFAOYSA-N HMDB00718 [FA methyl(18:0)] methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoate 3.858572552 388.2099553 0 LMFA01040052 HDHNZAODPDSIEW-CSKARUKUSA-N 0 FA (8:1) 4.643149435 142.0994364 0 LMFA01030018 CWMPPVPFLSZGCY-SREVYHEPSA-N HMDB00392 3,3-dichloro-propionic acid 6.544367845 141.958888 0 LMFA01090067 HFPLCFMATPQWMD-UHFFFAOYSA-N 0 FA oxo(10:0) 4.518597096 186.1258023 0 LMFA01060028 YXTHWTPUTHTODU-UHFFFAOYSA-N HMDB10724 FA hydroxy(13:0) tridecanoic acid 4.075027001 230.1881258 0 LMFA01050040 KCEUZVYQPROALO-UHFFFAOYSA-N 0 [FA oxo(14:0)] 3-oxo-tetradecanoic acid 3.864214939 242.188289 0 LMFA01060099 XLKOZYOVXNPWGT-UHFFFAOYSA-N HMDB10730 3-Hydroxyisoheptanoicacid 6.230334999 146.0943382 0 LMFA01050395 SCAWECGFPWPHAR-UHFFFAOYSA-N HMDB02207 [FA hydroxy(11:1)] undecenoic acid 4.192181598 200.1413378 0 LMFA01050164 NOAFRVYUFCNMLG-UHFFFAOYSA-N 0 9-Oxononanoic acid 3.718347703 172.1099496 C16322 LMFA01060160 WLGDDELKYAWBBL-UHFFFAOYSA-N 0 FA oxo(8:0) oxo-octanoic acid 8.335234561 158.0942588 0 LMFA01060016 GPPUPQFYDYLTIY-UHFFFAOYSA-N HMDB13211 FA (13:2) tridecadienoic acid 3.823290261 210.1619714 0 LMFA01030244 PTYZGNZCLHAQEB-BNFZFUHLSA-N 0 3-Hexenal 7.272459219 98.07312031 C16310 LMFA06000003 GXANMBISFKBPEX-ARJAWSKDSA-N 0 FA dimethyl(14:0) 7.084032747 254.224553 0 LMFA01020133 NPIJNQJBRSVMRD-FYWRMAATSA-N 0 Tetranor-PGF1alpha 4.127267833 300.1937919 0 LMFA03010213 NPXVWXIFJJRRLX-BFBQWKKPSA-N 0 FA hydroxy(18:0) 3.739135646 300.2665298 0 LMFA01050054 KIHBGTRZFAVZRV-UHFFFAOYSA-N 0 FA hydroxy(9:0) hydroxy-nonanoic acid 4.349233912 174.1255447 0 LMFA01050024 BTJFTHOOADNOOS-UHFFFAOYSA-N 0 [FA methyl(20:2)] eicosadienoate 3.880910761 414.2257051 0 LMFA01040061 OBEKWAFMLDTVLC-MFDVASPDSA-N 0 1,9S,11R,15S-tetrahydroxy-13E-prostaene 3.84155747 342.2766783 0 LMFA03010173 PZXLDAYOXMEITH-YYFRNVAQSA-N 0 FA (3:0) chloro-propanoic acid 7.300473822 107.997821 0 LMFA01090027 GAWAYYRQGQZKCR-UHFFFAOYSA-N 0 [FA methyl(14:0/2:0)] 5-methyl-tetradecanedioic acid 3.922532189 272.1988033 0 LMFA01170020 TVZISBAEBOPHEZ-UHFFFAOYSA-N 0 Axillarenic acid 3.59765476 398.3393503 0 LMFA01050418 AKVZFALHMAASOY-KNTRCKAVSA-N 0 [FA hydroxy(11:0)] undecanoic acid 3.96057885 202.156986 0 LMFA01050034 MNRBGFKCVTVNBA-UHFFFAOYSA-N 0 [FA methyl(13:0/2:0)] 2-methyl-tridecanedioic acid 6.063335638 258.183047 0 LMFA01170015 BNDKRNYIWRVFJZ-UHFFFAOYSA-N 0 1-O-(8R-hydroxy-8-methyl-3Z,9-decadienoyl)-beta-D-glucopyranose 4.301630947 360.1787584 0 LMFA13010039 VSVRDZASVIUYEH-JSJDWEMMSA-N 0 [FA (5:2)] 2,4-pentadienoic acid 7.118862745 98.03672195 0 LMFA01030099 SDVVLIIVFBKBMG-ONEGZZNKSA-N 0 MG(0:0/20:2(11Z,14Z)/0:0) 3.665543332 382.3082139 0 0 PMJSUEZTCFTBMD-HZJYTTRNSA-N HMDB11544 MG(0:0/18:1(11Z)/0:0) 3.775852933 356.2926189 0 0 OTDARJOVCLILGQ-FPLPWBNLSA-N HMDB11536 Triacetin 5.995784063 218.0792228 0 LMGL03012615 URAYPUMNDPQOKB-UHFFFAOYSA-N 0 MG(0:0/14:1(9Z)/0:0) 4.373881636 300.2300196 0 0 UETKPVCPWANBPE-WAYWQWQTSA-N HMDB11531 MG(14:1(9Z)/0:0/0:0) 7.180668938 300.229912 0 0 ARCRKLOZHGPFFJ-KJPDOMRESA-N HMDB11562 MG(0:0/16:1(9Z)/0:0) 4.073186195 328.261313 0 0 CXUXMSACCLYMBI-FPLPWBNLSA-N HMDB11534 MG(0:0/24:1(15Z)/0:0) 3.554261877 440.3866964 0 0 HXZFYDGMORCWCA-KTKRTIGZSA-N HMDB11559 PA(P-42:4) 3.954976003 764.569983 0 LMGP10030085 RLYSMZKMLSAVDA-YNURERCLSA-N 0 [PA(16:0/0:0)] 1-hexadecanoyl-2-sn-glycero-3-phosphate 4.413823845 410.2432723 C00416 LMGP10050006 YNDYKPRNFWPPFU-GOSISDBHSA-N HMDB07853 PI(38:3) 3.538096513 888.5721772 0 LMGP06010353 NGBBPVGDVHNQDM-DWJZOTJKSA-N 0 PS(36:1) 3.529472473 789.5521435 0 0 AJFWREUFUPEYII-PAHWMLEVSA-N 0 PI(38:4) 3.533178029 886.5577493 0 0 KRTOMQDUKGRFDJ-MWZLTEOLSA-N 0 PI(38:2) 3.518527208 890.5868743 0 0 LVTHUJDMZSSKKX-HOPZLNLWSA-N 0 PS(36:2) 3.560776175 787.5373579 0 0 AGTPCXBHIGMTEU-NREGDSCDSA-N 0 LysoPE(16:1) 4.460892311 451.2704202 0 LMGP02050010 DSOWUEHXZJUNID-WHXUGTBJSA-N HMDB11504 PS(34:1) 3.577588542 761.5214578 0 0 QRWCPZZFGKGUHF-FQGNUJBYSA-N 0 PS(32:1) 3.564085715 733.4895383 0 0 0 0 PI(36:2) 3.553102366 862.5582508 0 0 LALGUHSIWLNTNW-SHLWDWSJSA-N 0 PI(34:1) 3.558577383 836.5402194 0 0 0 0 [Fv] Praecanson A 7.769635434 380.1621945 0 LMPK12120392 CDFJITYOZNLONM-UYRXBGFRSA-N 0 5,3'-Dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone 7.226736879 358.0690813 0 LMPK12050420 PFFOGGCBLWTCPM-UHFFFAOYSA-N 0 Dalpalatin 4.813697443 358.0690116 0 LMPK12050424 ZQPQGJMTUGTCFU-UHFFFAOYSA-N 0 6-Butyryl-5,7-dihydroxy-8-(3',3'-dimethylallyl)-4-phenylcoumarin 3.940127071 392.1620416 0 LMPK12100017 KWRJWFYBGIXCHJ-VAWYXSNFSA-N 0 [Fv] Isochamanetin 9.64043986 362.115307 0 LMPK12140146 KSBALECVCJXYHU-UHFFFAOYSA-N 0 Isouvaretin 4.269488508 378.1469737 C09759 LMPK12120467 WKYGVDYQMIWYES-UHFFFAOYSA-N 0 Mundulone 3.869053109 434.1726271 0 LMPK12050079 KJTDZAHLWHEULN-UHFFFAOYSA-N 0 Eruberin A 3.915195847 458.193853 0 LMPK12020167 QCXFDMQUKXARQH-LJCRAMLRSA-N 0 dihydrophaseic acid 4-O-beta-D-glucoside 4.767369811 444.1994349 0 LMPR0103050006 UHHVHDDICOEBTQ-SUZFHSNSSA-N 0 [PR] Tretinoin/All-Trans Retinoic Acid 3.829029036 300.2090187 C00777 LMPR01090019 SHGAZHPCJJPHSC-YCNIQYBTSA-N HMDB01852 [PR] 4-Hydroxymytiloxanthin 5.303232772 614.3972394 0 LMPR01070067 GOBUFJJNJJSVFH-ZDQLUEJSSA-N 0 8-Epiiridotrial glucoside 4.525713831 344.1473655 C11652 LMPR0102070023 MRIFZKMKTDPBHR-XLOWEYQUSA-N 0 [PR] Flakinin A 3.964235142 280.1309544 0 LMPR0103540002 ARTRGGOHXKOVOA-MPGIMBTLSA-N 0 8-Epiiridodial glucoside 4.55543732 330.1675386 C11656 LMPR0102070025 UKWQRDBDDIGHEQ-XLOWEYQUSA-N 0 [PR] (-)-Carvone 4.384046015 150.1045061 C01767 LMPR0102090007 ULDHMXUKGWMISQ-SECBINFHSA-N HMDB04487 [SL (6:0/6:0)] 2,3-di-0-hexanoyl-alpha-glucopyranose 3.991748234 376.2101849 0 LMSL05000001 SLOAWEZLWSROFF-UHFFFAOYSA-N 0 [ST hydrox] 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid 4.382776423 392.2923137 C02528 LMST04010032 RUDATBOHQWOJDD-BSWAIDMHSA-N HMDB00518 [ST hydrox] N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-taurine 4.066772219 499.295932 C05465 LMST05040005 BHTRKEVKTKCXOH-BJLOMENOSA-N HMDB00951 Ursodiol 7.171172973 392.2920507 C07880 LMST04010033 RUDATBOHQWOJDD-UZVSRGJWSA-N HMDB00946 4-Methylpentanal 3.972452757 100.0888297 C02373 0 JGEGJYXHCFUMJF-UHFFFAOYSA-N HMDB01318 stigmast-5-en-3beta-ol 3-0-beta-D-glucopyranoside 3.91079305 576.4385744 0 LMST01040197 NPJICTMALKLTFW-VZBMRHBLSA-N 0 PIPES 14.9720022 302.060692 0 0 IHPYMWDTONKSCO-UHFFFAOYSA-N 0 Phenolsulfonphthalein 7.261359024 354.0562279 C12600 0 BELBBZDIHDAJOR-UHFFFAOYSA-N 0 a Cysteine adduct 7.197657698 191.0251732 0 0 0 0 Folate 17.12314589 441.1400581 C00504 0 OVBPIULPVIDEAO-LBPRGKRZSA-N HMDB00121 Maleamate 7.325339622 115.0269319 C01596 0 FSQQTNAZHBEJLS-UPHRSURJSA-N 0 4-Pyridoxolactone 9.843543603 165.0426183 C00971 0 HHPDVQLBYQFYFA-UHFFFAOYSA-N HMDB03454 Methylitaconate 7.286683918 144.0422712 C02295 0 IZFHMLDRUVYBGK-UHFFFAOYSA-N 0 7-oxoheptanoate 4.780574685 144.0786652 C16590 0 OOFMTFUTWFAVGC-UHFFFAOYSA-N 0 2-Methyleneglutarate 8.968786832 144.0423072 C02930 0 CWNNYYIZGGDCHS-UHFFFAOYSA-N 0 Biotin 8.641336823 244.0876582 C00120 0 YBJHBAHKTGYVGT-ZKWXMUAHSA-N HMDB00030 Dihydro-4,4-dimethyl-2,3-Furandione 3.939821862 128.0473104 C01125 0 HRTOQFBQOFIFEE-UHFFFAOYSA-N 0 2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 20.60858999 217.05858 C04690 0 BHXUWJPOOLFBAP-DJWKRKHSSA-N 0 Urate 13.01566238 168.0283235 C00366 0 LEHOTFFKMJEONL-UHFFFAOYSA-N HMDB00289 2',3'-Cyclic CMP 12.65857119 305.0412757 C02354 0 NMPZCCZXCOMSDQ-XVFCMESISA-N 0 N-Carbamoyl-L-aspartate 17.27885713 176.0433112 C00438 0 HLKXYZVTANABHZ-REOHCLBHSA-N HMDB00828 2',3'-Cyclic UMP 10.8380266 306.0254068 C02355 0 HWDMHJDYMFRXOX-XVFCMESISA-N HMDB11640 5,6-Dihydrothymine 12.28089871 128.0585659 C00906 0 NBAKTGXDIBVZOO-UHFFFAOYSA-N HMDB00079 Aminoimidazole ribotide 16.38363876 295.0570002 C03373 0 PDACUKOKVHBVHJ-XVFCMESISA-N HMDB01235 Xanthine 11.51236045 152.0334191 C00385 0 LRFVTYWOQMYALW-UHFFFAOYSA-N HMDB00292 UDP 16.85280215 404.0022911 C00015 0 XCCTYIAWTASOJW-XVFCMESISA-N HMDB00295 CDP 17.2969045 403.0184775 C00112 0 ZWIADYZPOWUWEW-XVFCMESISA-N HMDB01546 GTP 19.7259554 522.9906237 C00044 0 XKMLYUALXHKNFT-UUOKFMHZSA-N HMDB01273 Pseudouridine 11.80165682 244.0694758 C02067 0 PTJWIQPHWPFNBW-GBNDHIKLSA-N HMDB00767 dATP 15.5901559 491.0008223 C00131 0 SUYVUBYJARFZHO-RRKCRQDMSA-N HMDB01532 GMP 16.87242306 363.0583954 C00144 0 RQFCJASXJCIDSX-UUOKFMHZSA-N HMDB01397 3'-UMP 18.22324344 324.0361216 C01368 0 FOGRQMPFHUHIGU-XVFCMESISA-N 0 dTTP 16.14673585 481.9895258 C00459 0 NHVNXKFIZYSCEB-XLPZGREQSA-N HMDB01342 UTP 18.2318854 483.9685747 C00075 0 PGAVKCOVUIYSFO-XVFCMESISA-N HMDB00285 3'-AMP 16.53667715 347.063342 C01367 0 LNQVTSROQXJCDD-KQYNXXCUSA-N HMDB03540 GDP 18.3051562 443.0247738 C00035 0 QGWNDRXFNXRZMB-UUOKFMHZSA-N HMDB01201 CTP 18.65096653 482.9845662 C00063 0 PCDQPRRSZKQHHS-XVFCMESISA-N HMDB00082 Pseudouridine 5'-phosphate 16.81703851 324.0359234 C01168 0 MOBMOJGXNHLLIR-GBNDHIKLSA-N HMDB01271 dGDP 16.57743165 427.029465 C00361 0 CIKGWCTVFSRMJU-KVQBGUIXSA-N HMDB00960 dGMP 15.09114232 347.0626348 C00362 0 LTFMZDNNPPEQNG-KVQBGUIXSA-N HMDB01044 dADP 15.59005886 411.0347556 C00206 0 DAEAPNUQQAICNR-RRKCRQDMSA-N HMDB01508 IMP 15.49765754 348.0472833 C00130 0 GRSZFWQUAKGDAV-KQYNXXCUSA-N HMDB00175 Xanthosine 5'-phosphate 18.56633321 364.0424057 C00655 0 DCTLYFZHFGENCW-UUOKFMHZSA-N HMDB01554 Gamma-Glutamylglutamine 15.17846487 275.1117513 C05283 0 JBFYFLXEJFQWMU-WDSKDSINSA-N HMDB11738 L-beta-aspartyl-L-alanine 15.79967855 204.0746391 0 0 ARSVRKCVNFIICJ-UHFFFAOYSA-N HMDB11162 L-gamma-glutamyl-L-isoleucine 10.78100456 260.1373735 0 0 SNCKGJWJABDZHI-UHFFFAOYSA-N HMDB11170 L-gamma-glutamyl-L-leucine 11.22390234 260.137448 0 0 MYFMARDICOWMQP-UHFFFAOYSA-N HMDB11171 L-beta-aspartyl-L-glutamicacid 17.96860226 262.0801393 0 0 DBMVITQDGVMXEY-UHFFFAOYSA-N HMDB11164 L-beta-aspartyl-L-threonine 15.78330221 234.0850952 0 0 XPMVVZFGFJOFSL-UHFFFAOYSA-N HMDB11169 Asp-Cys 15.32574493 236.0466338 0 0 0 0 Ile-Asn 9.644429403 245.1371386 0 0 HZYHBDVRCBDJJV-UHFFFAOYSA-N 0 Asp-Thr-Cys-Cys 16.58016472 440.1034665 0 0 0 0 Asp-Asp-Gly-His 12.75617857 442.1443731 0 0 0 0 Gln-Leu-Lys-Tyr 16.99643758 550.3122849 0 0 0 0 Lys-Lys-Lys-Trp 12.90079427 588.3734136 0 0 0 0 Ile-Lys-Gln-Tyr 27.6739885 550.3121212 0 0 0 0 Arg-Leu-Lys-Thr 28.1337356 516.3386888 0 0 0 0 Asp-Cys-Gln-Tyr 10.6348584 527.1694551 0 0 0 0 Glu-Lys-Lys-Phe 16.28777349 550.3124529 0 0 0 0 Ala-Met-Val-Pro 8.282733345 416.2086933 0 0 0 0 Asp-Met-Met-Pro 8.523178179 492.1718174 0 0 0 0 Asn-Lys-Lys-Lys 16.51466339 516.3375598 0 0 0 0 Ala-Ala-Asn-Gly 14.85588338 331.1494676 0 0 0 0 Asp-Phe-Gly-Gly 14.82125566 394.1491638 0 0 0 0 Trp-Asp-Gly 15.83319217 376.1385741 0 0 0 0 Met-Val-His 12.77374262 385.1792738 0 0 0 0 Met-Thr-Asp 13.21961497 365.1258114 0 0 0 0 Ile-Ala-Ser 11.03219878 289.1637193 0 0 0 0 Ala-Asp-Cys 15.47916406 307.0839819 0 0 0 0 Glu-Met-Thr 12.10826283 379.1412211 0 0 0 0 Met-Asp-Pro 14.91839447 361.1310713 0 0 0 0 5-Phenyl-1,3-oxazinane-2,4-dione 4.584219299 191.0582085 C16596 0 YPIQXPKZXKWWSZ-UHFFFAOYSA-N 0 4-Hydroxybenzaldehyde 7.232852857 122.036795 C00633 0 RGHHSNMVTDWUBI-UHFFFAOYSA-N HMDB11718 4-Hydroxyphenylglyoxylate 13.39452413 166.0265858 C03590 0 KXFJZKUFXHWWAJ-UHFFFAOYSA-N 0 Cyclohexanone 4.089583903 98.07300514 C00414 0 JHIVVAPYMSGYDF-UHFFFAOYSA-N HMDB03315 Dihydrophloroglucinol 14.04236298 128.0473825 C06719 0 JUOPGIRJUCFNBD-UHFFFAOYSA-N 0 2-Hydroxy-cis-hex-2,4-dienoate 7.607436222 128.0473773 C11354 0 VPGPQVKJUYKKNN-AWYLAFAOSA-N 0 Phthalate 15.62307543 166.0265826 C01606 0 XNGIFLGASWRNHJ-UHFFFAOYSA-N HMDB02107 Chloroacetic acid 8.606178928 93.98210153 C06755 LMFA01090068 FOCAUTSVDIKZOP-UHFFFAOYSA-N 0 Terephthalate 15.97346847 166.0266184 C06337 0 KKEYFWRCBNTPAC-UHFFFAOYSA-N HMDB02428 cis-Acetylacrylate 7.271443667 114.0317063 C07091 0 XGTKSWVCNVUVHG-IHWYPQMZSA-N 0 3-Ethylcatechol 4.860877188 138.0681005 C06728 0 UUCQGNWZASKXNN-UHFFFAOYSA-N 0 2-Maleylacetate 9.031488482 158.0215205 C02222 0 SOXXPQLIZIPMIZ-UPHRSURJSA-N 0 Cyclohexane-1-carboxylate 5.84706784 128.0837771 C09822 0 NZNMSOFKMUBTKW-UHFFFAOYSA-N 0 Erythritol 11.66618131 122.0579804 C00503 0 UNXHWFMMPAWVPI-UHFFFAOYSA-N HMDB02994 Azelaic acid 11.04253393 188.1048831 C08261 LMFA01170054 BDJRBEYXGGNYIS-UHFFFAOYSA-N HMDB00784 Acetylcysteine 8.096209571 163.0303379 C06809 0 PWKSKIMOESPYIA-UHFFFAOYSA-N HMDB01890 METABOLITES_END #END