#METABOLOMICS WORKBENCH petersoa2012_20201112_200550 DATATRACK_ID:2239 STUDY_ID:ST001549 ANALYSIS_ID:AN002581 PROJECT_ID:000000 VERSION 1 CREATED_ON November 18, 2020, 10:26 am #PROJECT PR:PROJECT_TITLE β-Adrenergic regulation of metabolism in macrophages 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:LAST_NAME Peterson 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 #STUDY ST:STUDY_TITLE β-Adrenergic regulation of metabolism in macrophages (part-III) 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_control_1 Treatment:Control Experiment=1; RAW_FILE_NAME=CP_control_1 SUBJECT_SAMPLE_FACTORS - CP_control_2 Treatment:Control Experiment=1; RAW_FILE_NAME=CP_control_2 SUBJECT_SAMPLE_FACTORS - CP_control_3 Treatment:Control Experiment=1; RAW_FILE_NAME=CP_control_3 SUBJECT_SAMPLE_FACTORS - CP_control_4 Treatment:Control Experiment=1; RAW_FILE_NAME=CP_control_4 SUBJECT_SAMPLE_FACTORS - CP_isoprenaline_1 Treatment:Isoprenaline Experiment=1; RAW_FILE_NAME=CP_isoprenaline_1 SUBJECT_SAMPLE_FACTORS - CP_isoprenaline_2 Treatment:Isoprenaline Experiment=1; RAW_FILE_NAME=CP_isoprenaline_2 SUBJECT_SAMPLE_FACTORS - CP_isoprenaline_3 Treatment:Isoprenaline Experiment=1; RAW_FILE_NAME=CP_isoprenaline_3 SUBJECT_SAMPLE_FACTORS - CP_isoprenaline_4 Treatment:Isoprenaline Experiment=1; RAW_FILE_NAME=CP_isoprenaline_4 SUBJECT_SAMPLE_FACTORS - M_control_1 Treatment:Control Experiment=1; RAW_FILE_NAME=M_control_1 SUBJECT_SAMPLE_FACTORS - M_control_2 Treatment:Control Experiment=1; RAW_FILE_NAME=M_control_2 SUBJECT_SAMPLE_FACTORS - M_control_3 Treatment:Control Experiment=1; RAW_FILE_NAME=M_control_3 SUBJECT_SAMPLE_FACTORS - M_control_4 Treatment:Control Experiment=1; RAW_FILE_NAME=M_control_4 SUBJECT_SAMPLE_FACTORS - M_isoprenaline_1 Treatment:Isoprenaline Experiment=1; RAW_FILE_NAME=M_isoprenaline_1 SUBJECT_SAMPLE_FACTORS - M_isoprenaline_2 Treatment:Isoprenaline Experiment=1; RAW_FILE_NAME=M_isoprenaline_2 SUBJECT_SAMPLE_FACTORS - M_isoprenaline_3 Treatment:Isoprenaline Experiment=1; RAW_FILE_NAME=M_isoprenaline_3 SUBJECT_SAMPLE_FACTORS - M_isoprenaline_4 Treatment:Isoprenaline Experiment=1; RAW_FILE_NAME=M_isoprenaline_4 #COLLECTION CO:COLLECTION_SUMMARY Cells (9.9x106) were differentiated in 10 cm glass dishes (Corning) coated with CO:COLLECTION_SUMMARY 10 mM fibronectin. After 24 hours in culture, cells were treated with 1 µM CO:COLLECTION_SUMMARY isoprenaline (or vehicle) for a further 24 hours. Cells were extracted as CO:COLLECTION_SUMMARY previously described (14). Briefly, cells were quenched and washed three times CO:COLLECTION_SUMMARY with 4 °C Dulbecco’s phosphate buffered saline (DPBS; Invitrogen), then CO:COLLECTION_SUMMARY scraped in 750 µL of ice-cold extraction solvent (chloroform: methanol: water = CO:COLLECTION_SUMMARY 1:3:1). After scraping, the samples were mixed thoroughly on a vortex mixer for CO:COLLECTION_SUMMARY 30 min at 1200 rpm (4 °C) and centrifuged at 20,000 g for 10 min (4 °C). CO:COLLECTION_SUMMARY Samples were then evaporated to dryness under a nitrogen stream and frozen at CO:COLLECTION_SUMMARY -80 °C until LC-MS analysis. CO:SAMPLE_TYPE Macrophages #TREATMENT TR:TREATMENT_SUMMARY Cells (9.9x106) were differentiated in 10 cm glass dishes (Corning) coated with TR:TREATMENT_SUMMARY 10 mM fibronectin. After 24 hours in culture, cells were treated with 1 µM TR:TREATMENT_SUMMARY isoprenaline (or vehicle) for a further 24 hours. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Cells were extracted as previously described (14). Briefly, cells were quenched SP:SAMPLEPREP_SUMMARY and washed three times with 4 °C Dulbecco’s phosphate buffered saline (DPBS; SP:SAMPLEPREP_SUMMARY Invitrogen), then scraped in 750 µL of ice-cold extraction solvent (chloroform: SP:SAMPLEPREP_SUMMARY methanol: water = 1:3:1). After scraping, the samples were mixed thoroughly on a SP:SAMPLEPREP_SUMMARY vortex mixer for 30 min at 1200 rpm (4 °C) and centrifuged at 20,000 g for 10 SP:SAMPLEPREP_SUMMARY min (4 °C). Samples were then evaporated to dryness under a nitrogen stream and SP:SAMPLEPREP_SUMMARY frozen 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 Exactive Plus 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_control_1 CP_control_2 CP_control_3 CP_control_4 CP_isoprenaline_1 CP_isoprenaline_2 CP_isoprenaline_3 CP_isoprenaline_4 M_control_1 M_control_2 M_control_3 M_control_4 M_isoprenaline_1 M_isoprenaline_2 M_isoprenaline_3 M_isoprenaline_4 Factors Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Isoprenaline Treatment:Isoprenaline Treatment:Isoprenaline Treatment:Isoprenaline Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Isoprenaline Treatment:Isoprenaline Treatment:Isoprenaline Treatment:Isoprenaline 2-Butyne-1,4-diol 155535 209684 220155 209251 279934 222631 267397 243153 22174 18580 19982 23169 24915 24511 23842 19819 2-Butenoate 72499 59501 81475 52034 97990 157721 58217 71812 244588 289965 230627 234710 242353 260354 181849 235893 1,4-Lactone 0 0 42764 0 0 68103 45818 58696 216264 253259 213580 247117 242353 255770 181849 208383 Pyruvate 419195 296205 435262 307113 538895 350665 457847 336111 544845 661162 644580 566497 535961 611025 578903 578441 3-Oxopropanoate 89957 138427 106318 195272 95534 174187 134798 130479 257305 276447 216051 239599 262431 273721 236760 235441 Butanoic acid 314932 419355 332366 359693 356331 298799 344953 399396 305069 406124 347237 291845 240125 383904 370118 342180 N,N'-Dimethylurea 177542 167095 139121 169299 186282 93765 137479 177325 0 0 0 0 0 0 0 0 Oxalate 190467 242004 162010 192308 190727 204450 174850 161201 236100 246654 251919 236636 261667 241122 247273 233255 (S)-Lactate 192281056 132941472 212778000 139501168 225842800 176672224 198050672 172310960 276122016 278149696 306881248 300854848 277713728 289340416 294042336 278696096 (R)-Lactate 4787331 3228980 7448845 5736452 6941328 6993601 5862351 5225220 4643240 5042646 4548876 4995822 4882081 5310484 4277950 4788024 Glycerol 119380 24669 71110 37282 42950 38161 41090 35812 41172 34145 56850 21663 43035 33711 31784 32634 Dihydrogenphosphate 1410172 1009366 1358244 1039682 1598041 1365495 1514797 1476465 0 0 0 0 0 0 0 0 Orthophosphate 30198556 25151516 31837038 23942864 34732168 28302752 34297488 30214680 21996038 22900922 23860048 22247718 19434378 23911646 21497236 23670214 Cyclohexanone 368545 405823 302816 336460 338678 291457 353604 408290 6930 10008 11235 8911 0 8903 10070 5318 3-Hexenal 1875531 1908557 2050598 1521041 1983187 1589229 1968897 1929384 4182 5171 4734 5337 6543 5865 5386 5753 2-oxobut-3-enanoate 358172 174870 357646 329275 384689 374606 526172 436624 13754 10495 6712 5609 11432 7025 11289 6003 [FA methyl(4:1)] 2-methyl-2E-butenoic acid 85029 25780 52963 107981 48488 59354 93407 76929 30961 57215 40922 44257 74005 63121 31380 46367 4-Methylpentanal 733367 803737 766544 446107 1046525 653785 587044 491739 404526 224296 217960 249386 283079 199793 212166 125707 Diacetylmonoxime 339364 1126996 389337 267284 629130 395208 247985 269241 15554 16865 14823 16049 19876 30407 19506 17166 2-Oxobutanoate 1756741 1041953 1898502 1872737 1866109 1407589 1880683 1744474 1950009 2237679 1639716 1865419 1990764 2272211 1600650 1765299 ethyl propionate 453201 436751 387363 487613 510183 425897 485953 378135 184606 204781 200886 183409 260442 188579 168247 207697 Hydroxypyruvate 325242 267848 242508 255904 293607 304801 467420 277528 41332 48289 49730 31520 50384 35722 32668 41858 (R)-3-Hydroxybutanoate 122366 95994 147388 111169 168460 138704 81262 131702 134505 99898 104553 78675 105525 87546 86826 100714 L-Glycericacid 99259 75286 133375 79648 126260 118117 92171 79366 5938 8926 0 10206 9183 0 0 9064 methionol 0 0 0 0 0 0 0 0 197452 174354 184112 197914 328061 250999 144381 233812 Hypotaurine 300639 157240 251820 236029 358985 317323 492458 310266 0 0 0 0 0 0 0 0 Hydroxymethylphosphonate 202000 263853 158944 84967 173505 98291 225754 146815 0 0 0 0 0 0 0 0 2-Furoate 629924 452034 489574 671063 585352 481171 533759 512369 28393 21388 18359 25551 34151 25136 18985 22136 Orotate(Fragment) 424513 135161 464324 287558 297801 275026 471022 359105 17761 22642 15338 14920 18490 18538 16075 16865 Uracil 46743 76335 78765 80065 133540 87223 86954 88453 45773 47182 43828 47662 52577 38569 39191 44927 FA (7:1) heptenal 38103 106744 69474 70307 151445 62802 65069 128338 0 0 0 0 0 0 0 0 (S)-1-Pyrroline-5-carboxylate 2534130 583126 1961719 1459395 3740390 3855832 2421531 2329297 196057 187767 228049 197346 165306 164835 159127 206762 2-Hydroxy-2,4-pentadienoate 453456 486409 480606 383808 873062 873365 597697 554322 2792185 3370428 2315033 2814489 3084014 3426722 2388383 2752679 FA (6:1) 567756 690383 531792 717613 697347 649460 667535 522891 17070 16100 13325 73742 11629 12584 64335 13561 Maleamate 656651 540342 801823 813788 865361 1039655 864888 1025198 56908 102752 65514 69928 81892 103356 95329 104765 Maleic acid 744230 1455732 606820 547170 755971 693629 654140 601683 1225322 1497553 1373995 1410880 1356850 1433963 1237543 1265561 ethylpyruvate 380062 369063 377193 417465 261472 213161 271238 288626 279009 405317 152335 345903 186005 174798 154903 455275 Hexanoic acid 3562438 4495777 4325270 4018166 4577950 4477849 4538277 4182603 1072154 1116335 1135602 1300562 1322809 1482857 1196016 995111 L-2-Amino-3-oxobutanoic acid 54315 83402 52334 97035 74337 90766 81196 62663 30993 55427 33302 37723 44043 46457 31506 43847 L-Aspartate 4-semialdehyde 416094 253047 366044 260514 364986 303689 408551 288753 40807 50962 56410 31324 43015 45251 35450 52529 Indole 28207 29094 24968 21407 44646 37553 30799 21651 45698 51776 35387 38858 56065 46912 45821 46885 Methylmalonate 470099 321989 402052 427690 641991 395883 505687 452810 71500 59506 63498 50882 80872 53776 53407 70461 Succinate 4529413 3743535 4561313 2910980 7640224 5604197 5078489 5076719 1758971 1773920 1896176 1620864 1792330 1929686 1608646 1676907 5-Hydroxypentanoate 1244256 1073286 1214591 1028541 1840282 1570538 1300225 1097972 1121862 1051304 1150412 886183 1045787 1186732 1150534 1010222 2-Hydroxymalonate 80493 111899 73480 68642 80498 88585 75127 57925 28545 32322 32918 28287 28485 23780 27949 33277 D-Cysteine 0 0 0 0 0 0 0 0 972909 966543 995718 943123 929417 899353 960628 912204 Benzoate 2351790 2331744 2341535 1835450 2446819 2315460 2001723 2128502 969087 1072993 996165 916518 1109144 1323128 854345 773825 Phenylethyl alcohol 127678 135063 101316 122449 108888 89121 123144 91126 6190 5870 4852 0 0 0 0 0 Phosphonoacetaldehyde 3522536 2607107 3515510 2666559 3861778 3119679 3828049 3680019 0 0 0 0 0 0 0 0 Taurine 36268828 25749046 39236740 35271028 45607608 36317488 45740900 40698572 1402875 1634369 1338011 1350973 1648383 1628643 1223499 1468274 2-Hydroxyethanesulfonate 147376 101734 132630 106335 161118 154914 110858 106861 104819 161044 125708 111542 137792 125325 123636 123763 FA (8:1) octenal 3946870 5428888 5566591 5478764 5686449 2661468 5406120 3240580 615749 111002 213243 179289 372909 83586 199074 83797 hydrogen iodide 125770 161733 144316 142017 199071 235508 201151 156092 207765 408592 287750 216101 542875 360761 197855 713132 Dichloroacetate 356526 181012 175994 342966 387169 334844 411953 295251 0 83942 0 0 523613 201049 323540 224442 3-Acetyldihydro-2(3H)-furanone 389160 441094 307850 365123 377774 382589 453705 431813 100921 131572 31185 105391 105638 63251 52583 132381 5,6-Dihydrothymine 16899 19968 11719 11989 21446 14387 12941 11831 124527 81654 100704 100633 102425 93712 105251 65127 [FA amino(4:0)] 2-amino-4-cyano-butanoic acid 203644 175058 252098 277961 294050 308632 231635 269537 35440 32790 26237 28191 35613 31011 29973 26173 FA methyl(6:1) 1876770 1877153 1617013 2192840 2792860 1948669 1877877 2227039 33162 61569 49105 37250 45315 48148 33489 74298 Ethyl 2-methylbut-2-enoate 2144561 1605987 1883715 2177303 2186805 2091007 2224374 2324475 70806 71688 85294 84129 89264 75721 71689 62472 5-Oxoproline 18450800 13257875 18710332 11838234 20893008 24101442 16351285 16989754 38990012 48455184 41640480 38709984 45327120 42121984 40982048 46496208 Mesaconate 276814 156998 215594 238378 228752 222006 240001 251741 31031 31672 29600 33040 31148 19927 57135 22983 2,5-Dioxopentanoate 407881 456334 370854 378290 512044 478469 421936 491702 33244 35052 35162 31208 36775 30432 31128 30581 (S)-3-Methyl-2-oxopentanoic acid 9025531 8274214 9724872 7249827 12727284 11175691 8711480 8484289 16050223 16714817 12855745 15673617 18997268 19428704 13490056 15722336 4-Methyl-2-oxopentanoate 8102043 8069063 8045700 9243180 10548587 8697939 7791616 8911789 231876 308771 353640 296986 225957 275531 233036 266368 FA methyl(6:0) 1173957 1387933 1364585 1376611 1304271 1561677 1538149 1241144 386490 393564 377976 385397 423014 417278 391953 320647 5-Aminolevulinate 12233 25356 24188 18849 36442 19056 22926 18974 157428 300564 206555 221738 230689 283840 200641 259348 L-Leucine 12625667 12293489 14215871 8927845 21241190 17605172 14082652 12881407 29032960 30958332 29310416 28934816 30453830 31199356 27715708 28420812 (S)-2-Acetolactate 433953 478096 433522 515891 532010 527416 550672 486290 695959 804192 649453 802947 745973 812113 586049 652374 2-Acetolactate 392733 231465 370581 344246 327220 284605 446855 393487 36222 26267 24495 19687 27438 23197 21886 22723 FA hydroxy(6:0) 162370 171041 190673 172464 381402 375207 168220 168643 299245 241750 383353 452884 329929 374240 303330 397939 L-Aspartate 13933221 13222797 11335311 11173170 21957730 20131544 16051433 15768028 88676648 105385464 91239464 93997520 96112568 100974688 88354744 89374240 (S)-Malate 38789552 29120150 38211544 33313862 50558080 36214592 37767672 38808100 2988797 3047204 3234429 2911600 3172979 3356902 2946514 3078929 Adenine 3202440 186178 5018022 2109307 5908786 3651927 5155764 4573785 20241 22376 17983 27034 18708 18110 21281 24481 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 3497012 2034428 3989591 3173728 4540153 3667038 4823938 4423195 6323152 6160408 6739393 6341125 6978237 7033832 6384917 6231189 4-Nitroaniline 171289 397574 240074 319659 382843 404938 219491 300272 210592 391561 431668 313080 847337 365715 293491 265012 Gabaculine 18914 13044 21708 15159 45812 44861 42349 33477 68270 85866 73791 79415 77678 97418 87832 72120 Sulfoacetate 194474 222423 153764 155458 244257 192069 136925 158746 93191 104785 88596 79110 119811 83058 93253 95473 2,3,5-Trihydroxytoluene 82385 97749 86924 75351 111155 91094 118461 121397 10829 6527 5980 6727 5755 5770 4518 5141 FA (8:2) 779824 718625 838101 955124 1051443 915401 955083 1135052 27757 26432 16125 28485 31906 27064 24990 25074 Ethanolamine phosphate 28482564 18066664 31004914 23575828 34430912 24778174 30301784 29633668 43274 42778 55880 50512 44790 49873 57708 41730 2,3-Dimethylmaleate 1450636 1614471 1744629 1752985 1998724 1675171 1762749 1914594 321852 363972 404779 212401 427008 266894 366136 314720 FA oxo(7:0) 823773 755812 767675 880775 862552 901905 849316 891153 109784 89512 112198 99526 108981 141967 100848 107398 2S-Hydroxy-2-isopropylbutano-3S-lactone 318109 305566 227212 205422 262207 220596 280213 282854 84594 55541 56145 55856 66319 67256 55486 53798 [FA (8:0)] octanoic acid 523318 391281 451914 584573 620244 442020 444375 533092 572406 513863 535773 644765 580514 511311 625745 552655 FA (8:0) octanoic acid 3267054 3844959 3414683 3310486 3680584 3622734 3530788 3531992 1507293 1778419 1724239 1649270 1748444 2413111 1609408 1384869 2-Oxoglutaramate 172453 57678 150190 113970 163975 114594 125319 98781 20039 27654 24470 23658 19447 19183 23338 24899 3-Methyleneoxindole 199893 130065 161680 169586 180406 161595 132419 136552 38812 54148 52887 35410 50047 33589 47157 46594 1(2H)-Isoquinolinone 76869 76630 104480 83895 140407 136331 93787 101759 120656 159077 159953 125770 181693 119912 123225 158490 (S)-2-Aceto-2-hydroxybutanoate 1147683 1567540 1810157 2153675 1689536 2180409 2046011 2043550 76823 126317 75374 58833 94671 131873 77723 71882 ethyl-(2R)-methyl-(3S)-hydroxybutanoate 304296 294388 277622 407794 322307 314513 454798 310471 70636 57423 59996 41544 79137 63009 54499 53319 Octane-1,8-diol 0 0 0 0 0 0 0 0 225213 234962 215858 236741 220473 472526 154173 197015 N-hydroxyisoleucine 115808 81662 107991 92516 112560 87381 110171 83691 18864 22245 19609 15691 19506 9556 18907 16216 D-Xylonolactone 21904218 17839084 22180846 18957866 20539416 21169558 21035748 19680452 1696294 1568173 1902225 1637915 1729595 1750839 1732008 1699177 D-Ribose 60079 41727 116758 41081 90963 142914 61763 62515 446333 549172 434824 535115 586382 577451 441324 499862 1-Methylhypoxanthine 198500 206617 250353 181891 358592 274322 268216 229675 308592 345237 301490 297229 355813 324875 304360 297902 Xanthine 1664405 1888069 2023719 1157868 2845482 2188387 1678332 1488203 3299452 3705882 3421580 3362126 3725776 3648387 3334643 3285338 Propanoyl phosphate 124853 82140 111263 82838 146362 92505 146889 103281 0 0 0 0 0 0 0 0 2,6-Dimethoxyphenol 193456 212127 180403 173353 182136 180332 206812 248194 14428 0 10935 6934 8640 0 15538 5842 Arecoline 340285 321080 297595 284775 427656 260597 215720 301044 602020 522361 521330 457461 582163 506240 515568 529972 2-Phosphoglycolate 47588 65107 47594 46988 52068 53173 46266 39439 0 0 0 0 0 0 0 0 4-hydroxy-5-methyl-2-propyl-3(2H)-furanone 892539 1018635 663900 687117 812412 745332 940048 1003597 32899 77501 37635 27050 32225 34845 27969 49354 (S)(+)-Allantoin 519200 355550 531231 325991 820958 539403 533085 485161 870320 1031252 884316 936398 1001140 873893 909706 934335 2-Isopropylmaleate 2613862 2584280 2738966 3008578 3167579 2623875 2772292 2787686 230486 196856 173600 238231 220401 240159 294472 117671 (1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate 130830 54739 170665 115669 113997 99014 155212 149779 31006 35578 38448 26634 38807 30612 25102 35730 Dimethyl citraconate 1511036 1267288 1416171 1645852 1790149 1560479 1676680 1803606 41524 55348 54058 36780 28953 42521 32705 40755 FA methyl(8:0) 5509704 5452718 4793050 5088958 5724960 5063352 5424800 5245448 1783448 1734695 1962959 1548685 2079212 1873774 1679403 1254364 beta-Alanopine 94545 75231 144044 112273 132868 102000 80443 73733 9021 9850 8229 9173 7650 8155 9256 10666 5-Acetamidopentanoate 1270289 864960 1161648 1059837 2053530 1362738 1202406 948906 141107 204199 372311 257301 134204 141868 252263 245694 3,5/4-Trihydroxycyclohexa-1,2-dione 300970 206712 275365 260076 318230 310348 318476 345400 0 11792 0 0 10832 0 0 0 2-Oxoadipate 596682 512732 603215 499711 651877 583357 533830 668932 10936 11090 8985 8617 11725 10332 9327 10550 [FA (7:0/2:0)] Heptanedioic acid 3974358 3484863 4025077 3861025 4247397 3726006 3732035 3823006 1243788 1251394 1178294 1159812 1294007 1252198 1322011 1026304 (1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate 155134 128807 151326 157052 186129 163852 173237 156324 62767 76482 64207 63244 66899 61938 59974 57668 FA hydroxy(8:0) hydroxy-octanoic acid 469082 531015 604545 441854 683280 509419 641924 605192 590372 448449 464866 485374 417066 499779 450104 585518 allylcysteine 564482 593256 396315 158740 603324 283061 392977 408452 0 0 0 0 0 0 0 0 L-Rhamnono-1,4-lactone 1342399 1087343 1012225 859402 2065928 574335 419936 520296 2023306 2648293 1738321 2023370 2147340 2368921 1676208 2037540 3-Ethylmalate 3078023 1163051 3174862 3880022 2785293 2648056 3822082 4126718 2055397 2364350 1907553 2150115 2222625 2331411 1741850 2059862 (R)-2-Ethylmalate 412579 67499 403912 613919 85333 218888 730585 1140250 411700 357750 340814 303440 353573 451825 402832 406696 Formylanthranilate 199551 181484 181514 176778 215969 188351 195677 183184 447250 472583 427755 442440 469866 485648 425889 432463 5-Pyridoxolactone 199551 181484 181514 176778 215969 185956 195677 183184 210199 240250 191268 193842 215070 211696 197118 215738 Phthalate 877490 953480 899178 838177 893740 901210 852420 861373 894200 946949 844806 818605 920634 854264 967893 901071 4-Hydroxyphenylglyoxylate 615188 572388 582338 571463 616814 558068 596656 606742 661668 627133 464349 612604 639337 680875 622133 638476 D-Xylonate 5471453 2176206 5236292 4046189 5484495 4200707 6521442 6208566 318038 370587 342150 339326 369578 328482 332044 326617 3-Methoxy-4-hydroxyphenylacetaldehyde 178663 174930 195049 154514 202634 165219 168973 190823 81205 83576 131690 83035 128763 80134 68500 87378 3-deoxy-D-galactose 85953 72633 82363 70444 104180 109462 81490 72433 183557 184104 181431 166315 185291 181917 191485 172297 Pyridine-2,3-dicarboxylate 3168356 2282922 3595808 3264924 4223510 2520839 3006028 3438458 244414 229467 305981 266235 309514 218292 251770 238513 3-Phosphonopyruvate 461200 47536 783123 779971 1052703 733361 1044478 1315454 0 0 0 0 0 0 0 0 Phosphoenolpyruvate 1852768 2382363 1246072 742769 1494512 1016253 1192841 737080 28751 29764 35984 35208 30830 27151 29999 34395 L-Cysteate 265203 231493 267867 177309 394311 252728 219790 157687 81008 85573 88144 52596 88742 21596 45023 30332 Phosphodimethylethanolamine 3403139 7945762 3357326 3019105 9785718 4398500 4178485 3353760 0 0 0 0 0 0 0 0 Nalpha-Methylhistidine 0 0 21083 0 25794 21183 36403 46321 238017 277166 249910 244932 268077 256398 253320 254877 Glycerone phosphate 12166247 7870645 12182191 8335134 11619062 8592257 11918775 10171365 109654 110888 142781 106496 126964 103929 127190 107271 10-hydroxygeraniol 138245 138128 166818 210732 151784 178006 222778 207780 61524 45919 52034 44140 58775 56758 43898 44962 sn-Glycerol 3-phosphate 57225308 30340386 69322064 37500428 49502216 49049276 60301476 52167056 463550 550879 812643 451869 658293 583619 601709 577587 2-Oxohept-3-enedioate 96816 69194 106083 90126 93022 108666 98230 105967 0 0 0 0 0 0 0 0 (R)-AMAA 196851 137585 159198 140841 224026 166893 166188 161444 10123 17425 17898 13737 20555 19852 18246 14811 Hydantoin-5-propionate 412235 295128 530285 530481 703251 642502 467731 588293 0 0 0 0 0 0 0 0 cis-4-Octenedioicacid 291008 91062 98083 131795 165512 109600 263777 91731 50123 52034 43483 41734 57387 39424 41363 43019 2-Octenedioicacid 1342236 1490843 1545517 1786787 2010662 1394249 1777819 1695052 131823 211309 89981 80425 192619 94524 161989 141923 Glycylproline 250891 209610 213630 170856 242186 223740 240703 226418 18668 0 6295 11352 11256 0 7911 12160 FA oxo(9:0) oxo-nonanoic acid 753082 1142116 604288 762297 889219 1034863 1111352 993195 402578 543070 620141 318832 754625 413709 285958 472814 Decanoic acid 2009217 2242137 2148430 2258704 2440034 2511618 2340734 1991252 527899 525257 703206 499081 687185 631551 548941 446541 Phenol sulfate 619834 406005 713704 479400 567848 547394 417182 415613 260005 287510 255241 271353 290974 216997 228253 213193 p-Phenolsulfonic acid 103588 114491 193777 120169 84590 133817 108762 136562 45605 46566 46707 53357 49958 52712 54388 45871 cis-Aconitate 3177890 4249160 3423949 4103609 5819879 4117945 3929565 4324024 318517 369740 402932 364851 391163 407007 415341 384337 (2S)-2-Isopropyl-3-oxosuccinate 1697087 1348767 1656290 1720136 1751926 1623704 1794805 1971825 20424 18124 20477 17269 23313 10966 16618 17452 3-oxopimelic acid 214460 224877 219010 247309 253157 183217 276230 243066 20696 19115 19516 17617 17644 13910 19037 17999 n-Acetylasparagine 133902 99896 131181 85707 139848 114317 126328 93183 22312 23437 14521 32947 13423 14161 13599 20148 formyl-isoglutamine 0 0 0 0 0 0 0 0 24465 52995 41583 44299 31628 51674 32486 54308 Suberic acid 334817 204356 344518 294526 334030 327517 346936 343796 38207 40682 51498 30308 41653 34822 26402 29540 FA hydroxy(9:0) hydroxy-nonanoic acid 259441 393038 349019 430762 364397 415328 320951 268791 54533 48700 63027 42009 53704 48030 37618 36843 N-Acetyl-L-aspartate 250551776 477480160 245918704 186375216 300597632 257112624 257765232 232020016 3972185 4346724 5189801 3990617 5492957 4959412 5197388 5222903 3-Indoleglycolaldehyde 0 0 0 0 0 0 0 0 372000 381948 483776 338871 373786 316333 273453 370523 Ascorbate 936371 258175 1097226 768420 685057 569831 984856 1047043 0 0 0 6911 14986 0 0 12081 (2S)-2-Isopropylmalate 129376 69386 106250 85503 75746 100371 96313 51583 24362 14185 13747 11045 21503 13095 10373 15075 N-Formyl-L-methionine 3688433 1983378 3923887 2856710 3848145 2832209 3586996 3450188 316734 211588 370609 265035 225515 368639 366557 248566 Cys-Gly 1195516 3046142 521440 56163 1482868 462860 257956 128754 0 0 0 0 0 0 0 0 4-oxo-4-(3-pyridyl)-butanoate 4567718 4160500 4989877 3498316 6106083 4931330 4263308 4024481 6819738 7465313 7068346 6698317 7214454 7011884 6593611 6900191 D-Galactose 337972 198269 309968 583744 233746 263214 333948 327283 65260 98928 63463 56730 80162 68991 66110 68522 D-Glucose 841494 705295 648985 602781 1533993 1516780 789447 963889 11807368 14173534 11295908 12978447 12878890 13126504 10283416 11999586 D-Fructose 618957 259676 576047 450312 716309 542289 760922 620901 1202552 1348175 1272773 1203968 1288018 1277563 1214080 1251384 homovanillate 2847300 2044645 3329750 2410781 2907021 2268580 2667560 2180574 791605 919026 1060496 870193 979600 816336 937319 875409 4-Pyridoxate 66982 65842 68758 26477 84613 92042 65572 38016 160765 173766 183408 155068 168714 154786 140838 142307 Antiarol 164047 159683 157034 147481 207570 154923 190059 216689 10333 12308 0 18406 0 0 7514 0 3-Phospho-D-glycerate 8944797 13271882 7010620 4882133 6902281 5037406 6299744 5330525 34447 33737 30448 32546 34957 41698 43488 33946 (S)-AMPA 110581 45889 282974 201203 119702 81874 133146 263443 0 0 0 0 0 0 0 0 7,8-diketopelargonate 405293 443895 340533 386349 333276 344269 393596 438037 33802 29055 25928 34158 26747 39002 39669 29509 6-Acetamido-2-oxohexanoate 95073 172852 130496 92028 216086 136408 86614 50403 5023 11458 9039 24479 13132 8208 9974 12567 8-Amino-7-oxononanoate 3340324 5485548 3861176 3560184 4276936 4122606 3639218 3587410 750505 950829 832082 639108 931420 732325 601519 791219 2-oxosuberate 2185413 1665994 1593073 1797813 2140449 1959080 1758569 1817265 25119 25543 25072 21771 29228 21611 98721 28754 N-Acetylglutamine 192878 135592 194036 116670 230962 165637 187794 129884 27955 34182 39785 29717 37349 39457 29939 37826 Glycyl-leucine 42792 39268 55871 66063 50978 56435 69721 64767 10395 18296 9940 8835 10453 8514 8114 10242 FA hydroxy(10:0) 187336 225672 174665 210235 200569 223376 273006 211030 56985 42248 30029 39128 82981 35044 41432 29366 N-Acetyl-L-glutamate 29519958 9005987 28128746 23041204 20554890 19980566 33079650 29403862 330878 311663 405765 288342 334123 326592 398131 349817 N-Carbamyl-L-glutamate 708774 501056 705425 565879 802601 671188 855384 692204 15071 14873 15831 13614 16629 23377 19851 18591 (R)-3-((R)-3-Hydroxybutanoyloxy)butanoate 186637 88330 154137 198681 187424 187265 203041 231009 22614 33591 49661 32864 35364 18555 34176 34184 Propyl cinnamate 0 0 0 0 0 0 0 0 97046 113826 67960 79859 59672 68933 24516 124814 5-Phenyl-1,3-oxazinane-2,4-dione 281847 254934 348872 361036 450704 445548 409296 387592 428519 373056 476946 359177 384842 327526 299350 362791 5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline 376483 274102 316627 337887 361177 316467 231875 323595 242057 267474 269944 209161 311835 178861 249413 249052 N-Acetylmethionine 5799178 3842950 6067162 4034096 5818336 4996758 5411475 4484511 0 0 0 0 116389 0 0 0 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 130538 43364 179118 123616 115653 97239 167723 148306 0 0 0 0 0 0 0 0 Citrate 65120608 62726508 76319560 78542640 94510736 84856936 83739984 89959480 5216911 5138408 5737049 5819784 5933866 6482181 5942875 5808995 Ser-Ser 164680 91500 206264 173808 191546 169470 214732 192328 0 0 0 0 0 0 0 0 Carpacin 118042 121112 132737 150316 156339 144878 178335 175334 0 16484 0 0 0 0 0 21894 Oxoamide 1198108 152181 1293339 978933 1509493 1157322 1113395 925761 45727 54566 70492 62814 62392 60717 60374 83618 Phenylacetylglycine 351542 246516 361843 367523 438467 407681 282117 318002 406408 520509 522414 415396 469140 393404 426188 528549 5-Hydroxyconiferaldehyde 107482 171252 131585 142408 195138 156112 137241 163221 118337 108703 117415 120754 139776 121534 113617 118850 Ferulate 166344 193870 179061 155505 286657 132378 251071 148934 672830 566389 595382 471037 627967 567788 602057 585303 1-O-Methyl-myo-inositol 30581 58522 23165 75175 47476 48842 61930 52557 86031 100801 113291 54960 114350 78420 76870 59605 MES 0 0 0 0 0 0 0 0 142717 151966 191636 144244 199026 152020 138622 142362 D-Gluconic acid 13298450 3902336 13306851 12367276 14585624 11031360 13426693 11610304 562812 680903 701156 574167 686649 645582 674616 653029 FA dioxo(10:0) 2658388 2473065 2873399 3249811 3554247 2926962 3197709 3520373 49308 59439 86559 32932 37664 65205 54633 53703 Dodecanoic acid 18863860 31077326 17344936 30975500 28322576 32401866 34090480 31440928 13594610 15440682 24784750 9381272 21363708 11794869 12282862 16369855 S-Sulfo-L-cysteine 0 0 0 0 0 0 0 0 1620358 1771324 1700178 1706104 1670619 1713254 1655321 1489745 Capryloylglycine 165972 261398 247492 165105 217891 312301 208682 226007 55002 60202 132603 60658 100893 100623 66167 54075 Bergaptol 48312 65475 56134 53440 55501 46871 50422 68095 155129 162518 153883 200633 172313 140400 178330 169816 Diethyl 2-methyl-3-oxosuccinate 784229 726505 720061 1039023 898498 794507 1092913 1120934 12984 8622 13725 7507 34146 9412 21465 70103 O-Acetylcarnitine 1237380 953782 1337368 1081396 2135907 1045241 1639360 955438 105101 0 0 0 114825 0 0 0 CCCP 1191116 2641123 713449 403800 1216229 754754 457567 638524 0 0 0 0 0 0 0 0 L-beta-aspartyl-L-alanine 656499 346846 602732 381769 772439 463381 665645 545233 40853 52229 52897 48528 46218 46729 58078 57997 N-hydroxy DAP 128121 32583 133090 84607 103758 83131 137362 103243 0 0 0 0 0 0 0 0 alpha-Irone 440129 404374 438643 435144 470339 554740 466709 494996 1466363 1239040 1169794 1353088 1322369 1331712 1044335 1053628 D-Glucarate 371553 274172 395805 332573 474074 348429 445915 344174 37031 49690 30313 37236 28092 33911 32678 36234 5-Hydroxyferulate 3232905 4970391 2859324 2558558 3330100 2947535 2317020 2239938 91861 133844 79585 76288 91875 77636 84772 117737 Vanilpyruvicacid 929596 1527015 874755 1047675 1182167 1122176 952237 848512 24491 27296 19729 51968 20131 47939 22362 14285 P-DPD 843522 319850 892266 507100 631673 459964 721451 665503 0 0 0 0 0 0 0 0 2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate 108166 60449 112110 96674 135462 90769 98549 127545 0 0 0 0 0 0 0 0 FA methyl(12:0) dodecanoic acid 665653 737840 536476 796399 681032 726511 639942 735080 174631 228861 314640 238015 325784 177318 188298 235549 N-Nonanoylglycine 483029 753231 1160722 521401 740841 602874 455108 704527 237491 236801 610348 306649 321458 374719 293170 240710 4-Phospho-D-erythronate 698769 453407 912987 529673 781400 607330 771027 634728 0 0 0 0 0 0 0 0 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate 149302 81754 150544 77269 117945 94569 84260 53347 30168 47804 30570 37817 36399 40781 37255 45036 [FA (11:0/2:0)] Undecanedioic acid 117921.6563 117480.8125 112988.2422 189573.5 122822.8984 185301.4375 159489.0156 117062.1406 20309.9375 24204.1582 25234.56641 14649.25586 26114.94922 23516.80078 23851.96094 19233.84766 FA hydroxy(12:0) dodecanoic acid 82973.11719 80195 74910.88281 91435.71094 108853.5781 87093.42969 85220.125 105094.8281 13308.81152 26562.36914 24258.7168 12607.47949 29041.62891 25667.93945 20271.19922 16936.63477 2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 185095.7188 126234.5547 185647.8594 134871.7031 225773.4531 148519.2188 180037 144317.3281 0 0 0 0 0 0 0 0 Ala-Ala-Gly 42404540 20910524 35711624 25350168 62098644 57843092 25356076 29266718 21084324 21843894 22083258 24043838 19275118 19788856 19507764 13838488 gamma-L-Glutamyl-D-alanine 433776.1875 390592.125 438442.4063 423268.125 640491.375 546583.625 542154.25 520054.0938 561825.9375 723575.875 496923.4688 642885.6875 563627.5625 619935.1875 498964.875 505288.5938 3-Hydroxysebacicacid 1489206.875 1307842 1659744.5 1327750.25 1818401.125 1478484.625 1566982.375 1441237 44479.65625 11692.02539 14859.93262 13710.86621 23845.48633 16381.68457 16330.37891 17142.17188 4-Amino-2-methyl-5-phosphomethylpyrimidine 1659140.25 1756361.75 1392372.625 1123746.625 2776062.5 2958313.75 1440357.625 994236.5 243552.3594 264771.9688 232496.6875 201215.7813 199029.0156 259273.5156 202698.125 217842.7344 N-Acetyl-D-mannosaminolactone 2371156.5 1022142.063 2650524.75 1763060.5 2587641 1849658.75 2951937 2327642.5 28279.69727 32011.08398 30797.39063 25266.75391 40773.08984 23957.56055 30187.92383 33405.53906 S-(3-oxo-3-carboxy-n-propyl)cysteine 316303.0938 158316.6094 266866.1563 106081.9375 314387.6875 308397.625 317265.6563 154612.7188 0 0 0 0 0 0 0 0 Pyrimidodiazepine 0 0 0 42073.60156 0 0 37468.71875 0 148073.9375 140770.9844 242089.8281 76363.17969 143542.2813 79977.82031 51239.44922 141726.875 7E,9E,11-Dodecatrienyl acetate 140429.2031 102524.5469 166684.0313 137289.875 152075.2656 175784.5 174041.0625 154515.6563 116096.9922 114180.2266 126685.9766 95599.35156 153937.75 128075.7969 132071.0781 99836.22656 carbidopa 125455.4609 63869.42188 94305.60938 70436.36719 101251.2969 95972.1875 87614.375 78906.38281 0 0 0 0 0 0 0 0 Traumatic acid 245373.2969 253037.5 241129.8438 290006.375 292699.7188 269389.6563 245904.3906 326471.9063 55378.45703 63884.35938 50971.51563 38182.23828 69238.46094 59944.81641 51005.03125 53614.64063 Tetradecanoic acid 31290664 33399710 31331586 31175436 33868180 31828018 32415396 32127802 35384308 31685778 32090066 31579286 32589338 31198236 35593836 32346312 2-6-10-Trimethylundecanoicacid 12283382 11555720 6476950 16590310 9862415 12884435 12321624 13670839 5751757.5 6588263 7302686.5 4977877 8417625 5402632 6174001.5 6376836.5 Dodecanedioic acid 162189.7969 168442.9844 266253.3438 234461.625 287173.8438 279125.4688 197722.4531 258443.375 74114.92969 55187.32031 145283.0156 51648.21875 41716.92578 67773.32031 59754.06641 72499.89844 FA hydroxy(13:0) tridecanoic acid 93528.875 53100.71484 106651.2734 96232.77344 120527.5703 106447.6094 94697.99219 119606.0234 26557.41211 12626.97168 33211.00391 13174.00293 51082.59375 12402.25293 17582.83203 10251.95605 D-Ribitol 5-phosphate 115833.4375 56377.43359 98945.50781 69309.59375 100776.75 76505.88281 95628.41406 71072.1875 0 0 0 0 0 0 0 0 Ala-Gly-Ser 20838.71875 0 16174.08594 0 20414.89063 17569.06641 38099.38281 19858.33398 107290.4375 120201.6094 115009.4453 145412.6563 132964.4688 120546.9297 108212.6797 98190.73438 L-beta-aspartyl-L-threonine 277700.8125 170913.9219 267674.6563 194199.5 319479.7188 264231.3438 334744.9375 270424.9063 36586.58984 60866.93359 34830.76953 37482.42188 47653.37109 39505.44531 40141.04688 39389.92578 Bakkenolide A 217257.6875 292900.0625 255570.75 291966.6563 301697.5 289485.9063 246976.7656 239218.0313 564413.25 465073.75 473940.875 530632.1875 535172.6875 424860.8438 438293.9688 402934.1875 N-(2,3-Dihydroxybenzoyl)-L-serine 413388.1563 298888.0313 434444.8438 335477.8125 483905.625 345990 426425.0938 337866.8438 0 0 0 0 0 0 0 0 D-myo-Inositol 1,2-cyclic phosphate 200788.0781 0 175802.0156 141509.1719 76447.14844 145434.0938 211469.2188 159471.75 0 0 0 0 0 0 0 0 2-isocapryloyl-3R-hydroxymethyl-γ-butyrolactone 628268.4375 525033.875 605625.875 587313.125 664270.4375 599272.0625 616147.125 827206.125 29586.23438 27231.98633 47190.96875 46774.57031 30870.29102 37738.56641 51550.15234 27592.24414 N-Undecanoylglycine 379972.5625 673239.3125 1177150.125 648213.6875 935718.0625 1160204.125 731936.6875 1573362.75 690643.25 700211.875 1019962.5 615141.1875 926774.1875 697327.125 565940.75 678045.75 L-Fucose 1-phosphate 842218.625 322639.625 803521.125 589645.875 807050.3125 712894.25 879409.9375 1061002.75 0 0 0 0 0 0 0 0 Pseudouridine 2372355 2013183.625 2751532.5 2147759.75 4032763.75 2623382.25 2760877.5 2761239 843204.8125 894304.375 918279.1875 844951.875 971120.375 955213.25 997905.25 984257.5625 dihydrothymidine 134696.7656 88578.78125 201542.0313 96779.875 150390.1094 137555.7344 161266.3125 184347.5469 0 0 0 0 0 0 0 0 FA methyl(14:0) dodecanedioic acid 178751.9688 343207.9063 339790 197104.4219 338816.0313 402124.8125 263335.375 503834.9688 25243.82617 63571.53125 127468.6641 44794.17578 49068.9375 97464.98438 112277.6016 50060.11328 Glycerophosphoglycerol 15799461 5363676 19094402 12302589 14924539 10865105 16608814 15268991 86446.73438 105550.8594 92936.53906 85141.125 93898.96094 105641.2656 130064.0547 109803.1328 L-beta-aspartyl-L-asparticacid 2947361.25 1576253.75 3046503 2263686.5 2617494 2550121.25 2959756.25 2829649.25 28886.81836 24462.83008 31269.20898 27930.25 32088.10742 42226.76172 32494.72266 32071.75 Glu-Thr 226935.7344 207145.4063 192566.6094 240970.4219 231373.3438 213505.1563 226069.8906 238397.7188 29489.48047 43168.05469 24381.30273 0 40436.94141 0 37803.04297 31121.28906 [FA (16:4)] hexadecatetraenoic acid 110573.3594 98528.00781 104845.0156 113498.25 105830.0547 97950.13281 53204.07031 60814.76563 142133.25 142050.9219 148621.5781 146649.1563 123191.8516 139093.125 129344.2422 131803.2344 [FA methyl,hydroxy,oxo(5:2/4:0)] methyl 4-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-butanoate 603692.4375 563013.8125 518283.4063 541513.3125 645255.8125 551436.9375 651338.9375 691581.1875 0 0 8897.844727 0 0 0 0 0 Hexadecanoic acid 195238368 241495776 126828416 236178176 206005584 274114720 285566208 263720032 205959744 214293280 328457824 136494240 320366752 168823856 163281904 222445824 N-Lauroylglycine 70818.66406 33618.08203 176015.7344 79794.71094 79341.30469 85387.00781 62601.92578 126499.1094 27897.68164 38535.88281 72878.73438 11118.65527 36473.28125 50348.03906 22940.83594 31845.63672 [FA (14:0/2:0)] Tetradecanedioic acid 539152.6875 426027.9063 398236.7188 583003.6875 691555.9375 495158.25 498408.0625 531411.8125 17707.30664 11824.26563 12363.9541 15949.41211 18589.66992 18161.31055 53249.14063 25658.21289 FA methyl(15:0) tridecanedioic acid 3096617.75 3997097.25 1568495.875 176443.9531 3526642.75 180532.625 1093292.25 145164.0156 16366.02051 20347.64258 49281.12891 13803.33691 23667.45508 13160.73633 21187.61328 13357.0957 alpha-D-Glucosamine 1-phosphate 1101932.625 752884.3125 995752 884406.125 1304595.375 1059182.375 1121851.875 922538.875 45221.79688 61602.31641 39694.22656 50626.46875 42982.77734 55732.38672 50502.39453 38571.07031 S-Methyl-5-thio-D-ribose 1-phosphate 275331.3125 244131.9844 373852.1563 327658.3438 354998.4688 299679.3125 283607.2813 259347.3594 0 0 0 0 0 0 0 0 D-Fructose 6-phosphate 4169795 3484740 3355263.25 3795803 7487720.5 5264267.5 7462316.5 5219922 24072.28906 22129.58789 47534.21875 38655.41797 37643.28516 25692.9082 34508.36719 20639.75195 D-Glucose 6-phosphate 9058514 7560875 8947330 11607180 16370683 15995831 16576220 14866118 47975.33203 41738.93359 56759.44141 43843.86719 47363.91406 46756.86328 48943.62109 54737.19531 L-gamma-glutamyl-L-leucine 136810.3281 95917.88281 121503.9141 115099.4609 172587.0625 135464.375 128016.5391 123238.5313 0 0 0 0 0 0 0 0 Asp-Gln 278090.0313 399254.9063 313627.6563 325039.75 303808.4375 281775.125 322777.1875 305092.8438 0 0 0 0 0 0 0 0 Zinnimidine 88972.42188 91405.50781 75336.28125 80840.79688 94337.13281 76143.80469 39143.47266 76652.72656 105538.6563 217608.8438 190876.5313 65600.96094 97087.39063 74255.78125 101730.3047 107132.8047 L-beta-aspartyl-L-glutamicacid 858255 196789.7969 1017001.813 798162.75 657503.875 584604.25 1201883.375 1043610.313 0 0 0 0 0 0 0 0 Glu-Asp 975097.4375 575981.125 1119923.375 771649.625 1136338.75 895948.125 1153509.25 1048623.25 10082.08398 7928.691406 10437.4541 10878.38281 20470.12891 16321.11328 20494.35156 11570.53027 sodium dodecyl sulfate 10693533 4152576.25 7703434 12645949 7769386.5 12087032 16030345 14438007 3651042.75 27177084 3181518.75 2561743.75 5898840.5 2352375.75 1655584.25 3357390.25 2(alpha-D-Mannosyl)-D-glycerate 1096824.75 676117.8125 748552.8125 698944.1875 1098815.25 1151551.5 1029542.438 893076 61414.11328 41391.72656 62475.58594 65859.08594 64890.06641 38721.62891 56394.53906 73562.41406 FA oxo(16:0) 1591351.375 1504265.75 1137428.875 1376753 1496024.125 1425695.25 1557061.25 1693865 538373.875 564715.9375 960949.9375 421455.1563 645263 442862.4688 468173.9063 570738.5 FA (17:0) 3455194.5 4496810 2195211 5056905.5 3934617 4649220 3956900.75 4594510.5 2433945.25 2938291.75 3795312.5 1847232.875 3997700.75 2099174.5 2593592.75 2882829.5 Arbutin 164767.9063 379950.0313 462393.9063 308088.625 456078.9688 306686.8438 280540.625 409451.5 0 0 0 0 0 0 0 0 FA hydroxy(16:0)] hexadecanoic acid 739888.375 792059.9375 663738.875 706984.25 729357.5625 790923.5625 882124.9375 750400.6875 166173.8125 246804.75 249113.4219 107626.4844 223728.1563 130791.1016 122856.5938 232714.9844 3-Hydroxytetradecanedioicacid 197504.0781 182311.5625 222874.4375 250646.2344 251277.1563 217100.125 272723.5313 279340.7813 0 16842.48242 15588.12305 0 0 0 17055.11523 0 6-Phospho-D-gluconate 1500335.5 1068206.5 1881702.375 2928879.5 2823140.25 2673539 1809719.5 2286748 7231.576172 0 5256.480469 0 0 0 0 0 Biotinsulfone 185642.75 79424.39063 126288.8594 78077.08594 143477.0313 152068.9531 103988.7969 87774.29688 0 0 0 0 0 0 0 0 2-Ethylhexyl phthalate 7527627.5 5819674.5 8689822 7878628 11676584 9533452 12472175 11221769 942696.125 981271.125 1191781.25 992308.875 1077230.125 1144980.375 876194.0625 966130.25 Linoleate 11328504 19373064 5912903.5 13437336 14233236 19785464 19474370 18047624 16465032 17103842 29092048 9708342 23230118 13153736 12212897 18974594 8-Oxocoformycin 120891.375 100346 133823.5938 119244.8594 237989.9531 160433.8594 167229.0781 168628.0781 138082.0469 152464.1406 169512.4688 132735.75 201532.7656 160476.25 187406.0625 188633.3906 [FA (18:1)] 9Z-octadecenoic acid 12170664 19147236 6498829 14005784 14378785 19442634 19063574 17726768 16932600 17276530 31020454 9792816 25657202 13556107 11874828 17908126 Xanthosine 85691.21875 35739.5 151295.7188 112470.6797 114296.9063 82041.34375 87479.52344 87142.89063 0 0 0 0 0 0 0 0 Octadecanoic acid 163672784 238018240 117687432 228005664 196109280 260124608 226562496 232377520 181110752 197398816 309263200 119642680 289730304 150276784 157597840 202901968 Asn-Gly-Pro 167682.9531 55599.37891 185118.0781 124510.3672 148908.7031 99382.53906 188475.6719 154810.9375 0 0 0 0 0 0 0 0 2,3-Dihydroxycyclopentaneundecanoic acid 394640.7813 353555.1875 556137.0625 476025.5 471317.7813 491612.8438 529943.625 487469.1875 10194.11133 9244.552734 17969.79102 0 25402.77734 10602.18262 7699.157227 10000.22363 Orotidine 3733891.5 827043 3496888.25 2261078 2553278.75 2318151.75 3679643 2846719 0 0 0 0 0 0 0 0 Glu-Ala-Ala 368895.5 187897.4375 366291.1875 457638.125 464563.4375 379147.5938 400345.5938 401677.4375 0 0 0 0 0 0 0 0 Ile-Ala-Ser 235690.9375 251921.9375 196580.25 283890.3438 264767.3438 306855.5938 291999.2813 232658.4844 301061.5625 348756.7188 330225.125 365255.3438 286393.5313 340015.25 405940.0938 384249.4063 D-Sedoheptulose 7-phosphate 2722691.5 2275655.5 2527248.75 2249555.75 4784979 2995844.25 5526798 3411913.75 9646.324219 8519.486328 11460.19043 11748.88672 11166.16211 10331.28418 10514.0625 9584.009766 Aurin 211586.4375 151688.5 89803.57813 32640.1543 178356.1563 135533.6875 66479.20313 50104.5625 0 0 0 0 0 0 0 0 2,7-Anhydro-alpha-N-acetylneuraminic acid 863095.9375 403036.75 940992.1875 645057.875 940080.875 630281.1875 1056201 973257.6875 82365.60156 100216.375 112931.5078 106074.4531 111185.8125 101572.6484 93994.77344 100094.8125 Phytuberin 4533873.5 2562346.5 2219243 5514014 3640745 3409364 6865176.5 5131047 804447.875 892690.8125 800776.5 952891.875 998853.625 781348.9375 795895.9375 865087.8125 Embelin 706571.6875 597565.375 631876.75 626717.6875 866446.6875 613433.6875 624962.125 600143.875 826135.3125 804395.0625 784736.125 789358.625 828769.5625 792561.375 829423.75 878409.4375 [FA hydroxy(18:2)] 13S-hydroxy-9Z,11E-octadecadienoic acid 537774.0625 890659.625 239494.0156 564733.8125 527643.8125 699832.0625 842978.5625 809881.3125 267847.625 374300.1875 451755.8438 276711.4063 408256 237135.4844 282040.8438 346995.875 L-Cysteinylglycinedisulfide 50275.15234 212490.4063 0 0 22564.49023 54379.69922 0 0 3103700 3516240.5 3803408.75 3442884.75 4185021.25 3521244.5 3844603.5 3675486.75 Tetranor-PGE1 354064.0938 362956 261765.3906 329708.5 343583.5938 324643.7188 385648.9688 438310.1563 15036.22266 0 16876.64648 0 14822.02344 11143.75488 0 0 FA methyl(18:0) 348993.4688 550988.5625 304472.6875 613198.375 406778.5 764454.625 615801.9375 694818.25 292816.5 331882.8438 527417.75 277484.9063 603747.625 279411.3125 227789.9688 378614.375 8-Hydroxyguanosine 96846.92188 86940.28906 115855.5391 45126.02344 180477.4844 108823.2266 81230.42969 55729.15234 0 0 0 0 0 0 0 0 Tetranor-PGF1alpha 346452.0625 334545.1563 314791.4688 323739.8125 385486.5938 347201.7188 304897.5 397571 0 20334.68359 13704.44141 14855.05762 0 0 8240.34375 14704.32031 [PR] Tretinoin/All-Trans Retinoic Acid 364962.0938 317811.5625 37428.66797 85940.92969 268614.6563 200984.1094 313469.5938 465558.875 42076.69531 83887.78906 65446.49609 37684.30469 48898.65234 0 0 0 MG(0:0/14:1(9Z)/0:0) 349428.9063 278030.1875 345245.5 361262.1875 372647.6563 353554.7188 356275.4688 418250.375 0 8464.205078 0 0 0 0 0 0 FA hydroxy(18:0) 698687.8125 884673 435249.9375 832949.4375 840225 919392.5625 1419470.75 1224744 304586.0313 407412.1563 754381.6875 218979.25 420154.3438 328004 196396.9688 443270.25 Tributyrin 264194.0938 282160.4375 324846 343827.6563 459559.1563 372401.25 422011.9063 339342.25 22663.80469 22494.25977 17721.81641 11865.23145 29854.23242 17101.08594 17714.31641 18866.47656 Retinyl ester 184663.5781 65791.17969 0 183269.0781 327845.75 200424.7188 197762.8438 104105.7578 40027.54688 34994.50391 49994.4375 28043.9043 75396.52344 64378.33984 24395.36133 0 2',3'-Cyclic UMP 103695.0234 104991.8672 145754.7031 59748.47656 164322.0469 115704.7031 158608.2813 89313.27344 11324.93457 19198.61523 10020.2207 11076.24609 20305.64844 8938.238281 23549.09961 10151.50586 Kinobscurinone 424209.8438 267126.4375 429349.7188 323327.5938 433632.875 349845.4688 400744.1563 372165.2188 0 0 0 0 0 0 0 0 Stealthin C 214769920 230589392 276160832 233381424 304155936 194969856 250036672 227499760 284103.0625 114706.9922 246159.9688 291223.0313 146046.2031 179549.8281 147992.25 172501.0313 N-Acetylneuraminate 1043685.688 506967.4375 1179909.625 776940.25 971014.6875 864189.75 1013576.688 863455.4375 72397.4375 103976.8203 101118.8516 64966.75781 101315.6094 80788.82813 97345.45313 95330.15625 D-Ribose 1,5-bisphosphate 389424.2813 376491.6563 435628.9688 332481.625 297089.2813 237157.75 251908.4531 257938.7031 0 0 0 0 0 0 0 0 [FA (20:1)] 11Z-eicosenoic acid 260931.6875 499089.3125 131865.9531 363709.9688 381134.625 545423.6875 433053.125 480410.6875 424975.5938 469761.8125 741856.9375 269268.9375 626945.6875 331874.9063 360309.8125 485522.875 FA (20:0) 2249060.75 3205401.5 1783751.625 3121528 2740373.75 3656816.25 3151894 3228831 2322300.25 2675314.5 3652021 1477380.5 3533717.25 1787304.5 1789300.375 2416927.5 5'-Phosphoribosyl-N-formylglycinamide 194357.6563 150519.7031 212070.4219 126411.2031 42066.89453 64084.92969 43544.82031 113035.1094 0 0 0 0 0 0 0 0 [FA hydroxy(18:1)] 9,10-dihydroxy-12Z-octadecenoic acid 426648.9375 522128.2813 316354.6875 267849.9375 572258.875 278084.5313 335978.8125 227314.6719 48613.95313 60713.42578 63340.17188 52876.71094 58654.59766 49581.01953 33285.0625 49483.37891 FA (22:0) 700022.5 871387.25 763657.9375 764911.9375 791373.1875 975975.75 671808.5 738712.125 0 0 0 0 0 0 0 0 Dehydrophytosphingosine 131695.5313 56556.69922 92180.79688 98365.61719 72379.625 142791.7656 115987.7891 189881.6406 14610.49805 36526.91016 16593.27734 24353.62305 31573.92773 13649.03418 23960.21875 22011.6875 octulose 8-phosphate 1068696 746104.1875 1233362.75 991799.8125 1265783.125 892019.6875 1106048.25 1026305.563 0 0 0 0 0 0 0 0 CMP 91222.57031 88531.79688 108269.4063 60443.25391 133093.5938 101567.8438 125717.125 85246 0 0 0 0 0 0 0 0 UMP 222144.0469 162690.7031 308103.8125 216498.4063 260054.9531 233585.5625 291412.6563 233757.9531 75547.11719 91871.99219 76196.60156 85553.14063 95463.65625 76213.35938 109024.5078 84402.76563 Pseudouridine 5'-phosphate 86394.67188 76929.49219 145877.5313 110976.2188 163854.4844 115651.2422 171414.1406 125806.3438 0 0 0 0 0 0 0 0 3'-UMP 121648.1328 115734.5547 169601.5625 126298.6719 148096.6094 139534.7188 162243.1406 137166.6719 0 0 0 0 0 0 0 0 N-Glycoloyl-neuraminate 0 0 0 0 0 0 0 0 80756.28125 107197.0234 87245.63281 113264.4844 120836.8516 111452.8906 104915.3906 108198.4688 Homophytanicacid 60420.95703 107851.9297 37111.22266 53048.22266 54355.53516 94773.14063 86051.07813 112647.0156 0 67351.47656 69733.30469 0 0 0 56216.44922 85474.32031 [FA dioxo,hydroxy(4:0/2:0)] 9,15-dioxo-11R-hydroxy-2,3,4,5-tetranor-prostan-1,20-dioic acid 712951.25 734657.1875 641200.5 666318.8125 751427.625 681625.0625 854986.4375 801886.5625 0 0 0 0 0 0 0 0 MG(0:0/16:1(9Z)/0:0) 171218.0938 139945.3125 150605 137536.2813 165131.2031 152389.7188 147397.5313 164402.1875 0 0 0 0 0 0 0 0 8-Epiiridodial glucoside 205054.0781 285968.1563 277793.8438 287084.0625 334674.4688 300462.3125 214706.9688 376869.25 0 0 0 0 0 0 0 0 [FA trihydroxy(18:1)] 9S,12S,13S-trihydroxy-10E-octadecenoic acid 87534.57813 87369.16406 82349.90625 84381.48438 84373.14844 101390.8125 119276.9297 103372.1406 24201.89648 25212.70703 20773.54297 20972.05273 50655.79688 24152.53711 27678.60938 21153.56055 3'-dAMP 169850.2031 49866.83984 99503.28906 76207.5625 169778.1406 96417.26563 225833.5625 188814.9531 0 0 0 0 0 0 0 0 Glu-Pro-Ser 96214.42188 50074.72266 113333.5 84569.51563 123589.0156 66025.10938 85165.10156 61005.74219 0 0 0 0 0 0 0 0 sn-glycero-3-Phospho-1-inositol 7865128 5059822.5 7850742 6850522.5 7323043 5201807 6829198 5824716.5 49774.73828 53553.19922 76066.80469 50911.38672 66809.17188 67948.25 63637.13672 59200.57031 N4-(Acetyl-beta-D-glucosaminyl)asparagine 0 0 0 0 0 0 0 0 5051169 5569023.5 4497329 5232212.5 4993586.5 5782071.5 4369627 4623728 Glu-Ser-Thr 283612.9375 193571.625 276134.8438 187245.75 259928.9375 263025.375 250047.125 285106.8125 0 0 0 0 0 0 0 0 1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide 580638.625 513764.5625 550449.0625 460635.375 308253.8438 453781.5 313826.0938 298085.5625 0 0 0 0 0 0 0 0 Asn-Cys-Cys 0 0 0 73623.10156 0 97433.82813 0 70747.6875 1586712 1300585.25 1420269.375 1563492.875 1335388.25 1783873.75 1317936.25 1441345.125 [FA (22:1)] 13Z-docosenoic acid 40979.72266 216596.3906 54990.81641 323042.4688 347378.6563 238117.4844 346937.4688 556102.9375 0 73379.3125 50487.03906 158650.5469 0 109802.4531 53469.05859 75388.46875 beta-D-Fructose 2,6-bisphosphate 1950253.875 368589.4063 2015330.75 758957 1531912.125 661772.375 1761991.875 1296753.25 531802.6875 575071.0625 516296.1875 484252.25 518088.1563 509673.6875 487532.1875 524534 D-Fructose 1,6-bisphosphate 3441099.25 1467713.5 11354690 4987790.5 4286176 2412520.75 3111754.75 2791554 33432.33984 15280.52344 34197.28125 38006.92969 20654.13086 24326.85547 20495.51953 22087.03711 Glepidotin B 184425.0625 108304.1953 159306.7969 127968.0703 130197.5391 226975.25 116750.8516 95364.07031 208968.8906 447931.5625 216308.6875 208130.4375 394117.1875 207251.625 355763.625 363090.1563 Docosanoic acid 460046.5313 556532.4375 331647.125 483167.25 482152.0938 560538 446234.75 551868.125 285531.8438 412466.5 477146.875 246716.1875 492858.9688 231108.5 345512.7813 376864.2813 Sucrose 415702.8438 93131.85938 85236.48438 60056.56641 130543.4297 173194.8438 160433.0938 101274.1094 175488.4219 95033.13281 124874.2109 63518.85156 53621.06641 50555.125 43228.97266 84984.67188 1,9S,11R,15S-tetrahydroxy-13E-prostaene 176953.3906 138017.7969 161892.8281 166697.9531 158019.4063 168720.1875 159086.1563 169783.2969 33406.84375 6630.824707 8224.646484 0 7798.050781 25297.75781 21256.00781 27047.95508 Adenosine 5'-phosphoramidate 66633.58594 148327.6406 0 43754.19141 67038.72656 47399.57031 106073.4063 129468.3125 175976.9844 75825.98438 150881.4375 160978.75 111542.0938 220413.1563 142561.3594 128866.4219 (3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate 265377.25 266747.2188 287964.5938 250322.7813 349273.0625 286545.6563 308625.125 319844.125 0 0 0 0 0 0 0 0 dGMP 1997070.875 885584.75 2761511 1415210 1519732 1288956.625 2331187.25 1719789.75 0 0 0 0 0 0 0 0 IMP 205801.9531 237604.8125 303488.9688 299696.75 125654.0547 139338.7969 161771.4688 156002.5469 0 0 0 0 0 0 0 0 nonulose 9-phosphate 782378.875 587217.4375 990169.9375 662415.4375 906529.75 627120.25 891681.375 732831.1875 0 0 0 0 0 0 0 0 methanofuran biosynththesis intermediate MF1 89862.89844 78965.07031 131421.2656 75864.08594 77501.00781 31894.47852 72703.33594 85311.21875 0 0 0 0 0 0 0 0 Miroestrol 0 0 0 0 0 0 0 0 236433.0156 247615.5313 182644.5 223613.6406 217307.7031 202199.8125 219506.9688 231121.9219 13-14-DihydroPGF-1a 331443.75 360714.9688 153418.4688 94071.94531 407320.1875 104336.4219 160269.4063 141467.4063 0 0 0 0 0 0 0 0 Crinasiatine 196731.9531 89073.375 144630.4375 57361.63281 233356.625 170748.3594 105740.5469 122844.75 0 0 0 0 0 0 0 0 Chelirubine 31871.62305 40129.89844 113176.8047 196748.2813 105397.5547 45037.35156 87872.5625 75837.63281 0 0 0 0 0 0 0 0 Met-Asp-Pro 0 0 0 0 0 0 0 0 1051875.75 1230130.125 932595.5 1030263.875 1102895.5 1191427.625 940508.3125 1020573.875 6-Methylpretetramide 4162668.75 1943495.75 5943209.5 6395013.5 4976422.5 4904072.5 4719230.5 4944683.5 0 0 0 0 0 0 0 0 7-Prenyloxy-3',4'-dimethoxyisoflavone 363588.9688 375797.4063 289231.2188 330508.0625 414184.1563 365157 439471.8125 415736.8438 0 0 0 0 0 0 0 0 Tetracosanoic acid 347363.6563 529687 144810.875 214035.5469 233580.875 357861.8438 236916.5469 402397.875 141476.5469 311706.5 235242.6094 315283.8438 273176.0625 92254.21094 172280.0156 205127.4375 D-Sedoheptulose 1,7-bisphosphate 221161.3594 201385.1719 764374.3125 439173.8125 362759.7813 283458.8125 225515.7969 218715.0313 0 0 0 0 0 0 0 0 [SL (6:0/6:0)] 2,3-di-0-hexanoyl-alpha-glucopyranose 215543.1563 221309.1563 143462.4844 163082.0313 175868.5 177739.9844 190241.5781 222022.1719 0 0 0 0 0 0 0 0 [SP] Sphing-4-enine-1-phosphate 683891.8125 192048.875 788771.375 933025.6875 799050.0625 711359.8125 965473.5 1074726.375 0 0 0 0 0 0 0 0 [FA (25:0)] pentacosanoic acid 79702.10156 184387.3594 41322.23047 114950.4531 106272.7656 95407.28906 88405.54688 82375.19531 71443.75 65575.91406 75065.6875 57058.01172 64609.78906 21423.88867 30532.36914 39682.31641 [ST hydrox] 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid 417909.4063 1629170.5 475192.7813 628263.9375 368309.5938 517134.8438 579156.1875 337725.8125 96621.14844 163328 88442.00781 73530.34375 206383.1094 83176.20313 74480.85156 116695.3438 Ursodiol 973230.375 2068167.875 952301.75 1047925.375 969202.6875 1040119.688 975821.3125 991194.875 1237690.625 883137.625 994646.1875 844580.625 996615.8125 892776.625 886700.4375 856942.0625 S-Adenosyl-4-methylthio-2-oxobutanoate 50888.12891 53978.67188 47711.98438 29915.93555 87192.89844 88662.82031 55872.48047 41971.94922 144283.2031 173081.4688 146733.6094 144977.1563 176568.2031 167157.375 155802.5469 168347.4688 CDP 1171711.875 847199.5 1398201.625 1146222.375 1655783.75 1176961.875 1811597.75 1319675.25 0 0 0 0 0 0 0 0 UDP 5749205 4797171 6773091 6528107.5 7601336.5 6590287.5 9326338 7366389 0 0 0 0 0 0 0 0 Glu-Glu-Met 79842.14063 38440.96875 77580.60156 76885.69531 75112.5 61889.87109 92395 102180.5391 0 0 0 0 0 0 0 0 Palmitoylglycerone phosphate 110573.1016 73174.16406 89430.89063 104811.5625 92370.29688 104216.1953 120543.4531 152069 0 0 0 0 0 0 0 0 Met-Met-Met 1118508.5 302799.875 1477510 1136800.25 969801.375 641029.375 1357978.375 1603292.875 0 0 0 0 0 0 0 0 Tentoxin 507682.1875 638608.1875 488187.75 473411.0313 591373.5625 530166.625 544617.875 612276.5 0 0 0 0 0 0 0 0 2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate 155285.7344 104804.2734 185707.8125 130990.4688 152936.9844 126623.5078 184973.7344 162669.9375 0 0 0 0 0 0 0 0 dGDP 4288236.5 3698175.25 6258872 4090137.75 6043620.5 4624573.5 5828293.5 5675104.5 12292.09766 0 9231.827148 9173.375 0 9396.285156 0 0 ADP 7115808.5 5004507 9357845 7194895.5 9315871 7424568 12455313 8810057 37133.32422 0 0 21565.65625 0 0 0 0 Asn-Lys-Ser-Ser 0 0 0 0 0 0 0 0 20386628 20732188 19753806 20723084 20586160 19629302 20701834 14457714 XDP 168681.7188 183915.6719 172244.125 162757.8281 354341.1875 207943.6875 145628.5 117327.0859 0 0 0 0 0 0 0 0 CDP-ethanolamine 4821437.5 2721578.25 5487636 3533058.75 5471208 4426384 5973834 4776466.5 0 0 0 0 0 0 0 0 Asn-Asp-Asp-Pro 378028.25 239141.0469 407437.4375 334918.5 504443.7188 380472.2188 307875.2188 391411.0625 0 0 0 0 0 0 0 0 Myrtillin 0 0 0 0 0 0 0 0 396013.5 480160.2188 339653.0625 329242.9063 542251.3125 487103.1875 262328.3125 263453.875 dCTP 153539.6875 113903.5078 198944.4375 111041.5547 151360.9219 121058.5156 172302.9531 121206.0703 0 0 0 0 0 0 0 0 Indol-3-ylacetyl-myo-inositol L-arabinoside 0 0 0 0 0 0 0 0 111239.2422 94215.28906 113418.2031 121891.1406 67605.80469 114915.0078 106607.7734 84894.22656 LysoPE(18:1) 111197.4609 281221.5 139076.5469 144350.6406 138577.3438 106706.5313 154582.0313 270986.875 0 0 0 0 0 0 0 0 dTTP 1593879.5 1145472.625 1960471.375 1205660.875 1972470.625 1544818.25 2021359 1804499.625 0 0 0 0 0 0 0 0 7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-D-ribitol 5'-phosphate 694179.5625 380402.7813 616403.5 638822.375 781382.8125 626995.625 787771.6875 605558.25 0 0 0 0 0 0 0 0 Ala-Met-Phe-Asp 90682.64844 84384.60156 75961.55469 63270.31641 82544.89844 83477.875 78329.10938 61202.21094 34349.79297 24644.43164 46853.46875 24601.24023 53995.05078 27969.71094 52021.31641 27388.26758 UTP 16291703 17945354 21285616 17183372 24045016 18124166 19857230 19580136 20491.98047 0 18472.04688 20399.98047 0 20004.08008 6671.10498 12489.15039 His-Met-Thr-Pro 91628.53125 100821.6172 100957.3203 110320.5859 89730.03125 125717.0234 83515.20313 104524.6797 126000.2891 133726.7188 120570.1641 113794.2031 130021.8203 49351.13281 143517.1719 127579.1563 [PS(16:0)] 1-hexadecanoyl-sn-glycero-3-phosphoserine 114556.3516 0 157783.0469 198101.7031 139421.0313 124384.7031 168112.3281 210854.1563 0 0 0 0 0 0 0 0 [ST hydrox] N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-taurine 87346.23438 42937.0625 96248.79688 81847.80469 162545.9375 162818.6719 77150.25781 128722.6641 145799.7656 202909.2969 138945.7656 146804.4375 183913.8906 140730.6094 175830.8594 159882.4531 ATP 55035684 48439216 75230864 51791808 73331408 55745756 67859184 63811708 71742.78125 20820.42773 66690.91406 66447.95313 26037.96289 44112.6875 31260.87891 39622.23047 Arg-Leu-Lys-Thr 0 0 0 0 0 0 0 0 194297.0469 195177.9063 170684.7969 210605.8594 199164.8281 197547.2969 206804.4531 191259.6094 UDP-D-xylose 711143.375 507453 925011.5 611251.5625 975215.375 632785.5625 889564.75 834426.8125 0 0 0 0 0 0 0 0 CoA-glutathione 391428.3125 176558.0313 375850 291691.0313 566941.8125 485071.2188 347469.1563 326571.375 0 0 0 0 0 0 0 0 Cyclic ADP-ribose 7086329.5 3559415 6806718.5 5810949.5 7942695.5 6300261 7250235 6782022 0 0 0 0 0 0 0 0 Ala-Leu-Trp-Arg 91929.99219 133082.625 104809.125 45386.77734 187940.4531 138724.1719 65744.65625 71389.82813 276256.4688 257374.7344 246810.75 234845.375 282049.625 228520.25 225854.875 239575.2188 Glu-Lys-Lys-Phe 268055.8125 364207.4688 380398.7813 293850.8438 358857.9375 290794.9688 360950.75 322500.9688 605751.8125 768496.75 570612.5 681002.875 751035.5 642416.0625 759163.1875 712004.125 Arg-Leu-Thr-Tyr 424928.6563 361467.7188 432369.4688 487371.7188 441556.9688 397340.1563 437250.9688 451577.875 651584.1875 683860 618602.875 631672.3125 387042.8125 350812.6563 350223.125 599931.1875 3'-Phosphoadenylylselenate 0 0 0 0 0 0 0 0 425057.5938 391897.7813 417551.9688 419808.8125 378898.625 411559.1875 370006.5 365629.6875 UDP-D-galactose 38767060 23112676 42059480 27409358 42616532 32595220 43776232 37634792 0 0 0 0 0 0 0 0 Lys-Lys-Lys-Trp 223449.1094 142856.5156 251947.6406 204968.5469 256563.125 226384.2813 288419.1563 260013.1875 212757.0469 214292.5781 224588 226399 242093.5313 248099.2031 236035.75 241646.5469 [PI(18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol) 449286.0625 137361.9844 616967 1041631.313 522250.75 470884.75 673309.8125 1478681.75 0 0 0 0 0 0 0 0 UDP-N-acetyl-D-galactosamine 32525608 18245558 37582088 29758648 41191152 30664094 40614144 36987840 0 0 0 0 0 0 0 0 oxindole-3-acetyl-aspartate-N-beta-glucosyl-beta-1,4-glucose 0 0 0 0 0 0 0 0 190820.2656 213221 225524.6094 233153.0625 207967.4688 212242.8125 195516.5938 243229.2969 His-Phe-Trp-Trp 0 0 0 0 0 0 0 0 99854.96094 127400.1406 93318.26563 107347.5781 157714.4375 100747.3281 95839.08594 92286.35938 PA(P-42:4) 799153.3125 3118931.25 705464.9375 698554.8125 1250935.75 685753.1875 1260073.25 2828152.75 287521.9688 275509.5625 240387.8125 261197.3125 304989.7188 240883.5781 274393.1563 257520.5781 PS(40:5) 123168.6406 1485215.625 281704.375 197124.4531 434807.8125 258022.8281 84735.33594 208115.8594 0 0 0 0 0 0 0 0 bacteriopheophytin a 165399.8594 1751676.25 502962.4688 194224.1719 646782.875 343373.9063 126139.7656 310403.5 0 0 22903.58398 0 0 0 38914.27734 15635.68848 195.9537648 165317376 229209552 173830704 181496464 182499504 181291152 156624880 173705792 41339224 42693604 45373352 44875172 43042568 44113928 41634616 41118320 229.9391189 109655168 118979080 116262992 110705848 112180952 113967368 113067064 116954232 50739092 53669648 50347792 50413176 51177836 53525988 47078024 48658080 354.0566646 9175684 18057740 12788120 6580095.5 25790144 17928466 8295336.5 8303828 68992816 75268768 69097344 69432024 70210592 70973728 72315000 68309248 216.0401018 2057081.875 72627608 1740393 2129688.25 14583397 6054327 1646354.5 2296545 8763450 9165780 8180597 8347890 10557473 9889177 7700342 8721767 452.3369155 58323148 57902784 58884172 58805796 59578548 60114072 58199424 57324180 64463240 63129532 62501876 64453968 67355856 61193844 60439620 61086088 205.9205968 28055542 43927172 29853682 24469072 35004768 31477066 28486872 23435522 743764.4375 763260.5625 707083.125 684171.1875 720022.4375 744706.3125 640356 664755.625 237.8685147 31772918 26770386 33693960 27432476 35373480 30463130 35663796 31058196 962935.6875 1000872.875 967895.5 941571 980532.4375 1024848.938 887010.5 897482.75 195.9348187 12447531 14565916 12988692 11797836 16565558 15112994 11686220 11621653 32908952 34688876 33049482 33830984 33405968 33307666 32746600 31813486 119.9114856 5247744.5 5062704.5 5159101 7363290.5 4977295.5 11941618 8227719 5373144 750474.25 1472074.25 1276730.5 772272.0625 32531148 8338378 835183.875 2377359.5 166.0481321 365932.25 432948.2188 369464.5313 364749.1875 452693.0625 410587.0625 393448.1875 328563.4375 25358796 14945287 20784150 18784688 23903032 15017177 3437243.5 6251371.5 417.849607 11036136 22025170 12401881 9889977 18502716 13473489 11984811 8967169 364389.4688 375501.4063 347043.9375 365238.9063 404412.5 404180.0938 347109.625 362478.5313 354.0566913 6334507 7926208 6473632 3811362.25 11692667 9227651 4319914.5 5373983.5 6564460.5 6762541 6315968.5 6358986.5 7893844 6659818 5881400.5 6171612.5 L-Threonine 931528.3125 809795.0625 1015199.813 675229.4375 1151974.75 975997 949645.4375 819587.75 7395865 8422191 7486914.5 7417401.5 8075221.5 8130508.5 6768314.5 7501992.5 319.1036101 7961989 529381.1875 9168605 7708204 7310567 7483971 13578333 12078644 137315.25 118015.0703 101558.3828 89671.07813 145915.2188 114493.0078 141143.2031 117823.3359 326.1921215 1535446 1610063.5 493040.125 831859.3125 626243.875 1197880.5 969459.25 1155492.125 798351.375 1254399.125 1133303.75 1108619.375 1775879.25 1037030.25 796989.6875 1218185 180.0634778 13018164 7265662.5 13175843 7996237.5 9725488 10692957 12462906 9503177 9207796 9520546 9338615 9002171 9779090 10055883 9054975 9168998 97.97707972 12080193 11209509 12115456 12813547 12651721 11964865 12493185 12249993 8806637 8681979 8774789 8755728 8675252 9258092 8542850 8582731 488.3135349 7882863 7178909 8761434 6666503 7883776 6961743.5 7946074 7123506 10664731 10229709 10096811 9794825 11078005 10671712 10044124 9432161 195.9537907 2550296 3421153 2606862.5 2752103.5 2251398 2886014 2614532 2460053.75 758085.125 874916.3125 772259.125 798579.8125 860786.8125 1160258 873565.25 812636.3125 352.0775921 1963124.25 1065828 1836553.75 1425917.75 2077759.5 2971458.25 1599497 2190802.25 126840.5391 136387.25 161231.1719 130830.6172 146147.75 169604.4375 139964.4844 139954.5938 218.0556764 2327359.25 1587209.375 3066131.75 1502300.875 3038772.75 2298385.25 2438173.5 2132307.5 568448.1875 732018.75 592675 604120.3125 666046.125 612609.0625 626634.5625 598876.375 343.8332387 7679974.5 10779193 7358305.5 6366753 8711448 8023964 7086526.5 5776079 162452.2344 232135.4063 228081.3438 243800.1094 268369.875 240130.3594 220345.4844 243270.5156 D-Sorbitol 279056.8125 187284.3594 344911.2188 173703.8906 372400.0313 265249.4063 285776.5938 244933.2344 9171418 10676460 9979672 9193672 10085275 9720124 10086204 9627761 580.0354437 6268975.5 4931752 7603348.5 5901524 8938118 7000574.5 7445329.5 6568323 0 0 0 0 0 0 0 0 515.332825 7786024.5 7530494.5 8390322 7942376 8607399 7745559 8598313 7421028.5 6904386.5 7676443 6716204 6692291 7476567.5 6960593.5 7236529.5 7639909.5 219.0418624 1793033.5 7245111 1937926.625 1965965.375 8065736 2838676.75 2687020.75 1992620.75 0 131342.3594 144907.25 153023.3125 89782.6875 103461.3281 129950.7578 182367.0781 117.9144683 5405401 6599000 6754111.5 6744836.5 7247955.5 8058645.5 7552741 4879851 179700.2188 265411.9063 232112.3594 182737.0156 2713406.75 815176.875 220920.875 328051.3125 119.9114885 4533354 3078172.75 4208761 3302171.5 6945763 4708897.5 5253947 5007561 144157.0313 192370.7969 155854.125 116293.7656 1768892.75 559509.3125 144217.2656 231260.9688 488.3135953 3050221.75 2371710.75 3207065.25 3920007.25 2867457.25 2588430.25 4976480 6363330 3959088.5 4163148.5 3914363.25 3864186.5 4395904 4256920 4058687.5 3805844.5 417.1340152 0 0 0 0 0 103784.6484 0 0 717650 907759.6875 726424.5 765490.8125 688092.75 823957.75 591639.4375 602980.4375 312.1172883 63366.88281 72642.70313 28608.38281 46974.78906 103387.1328 155326.5625 41653.17188 63237.70313 963398.5 1225177.75 928238.875 1010649.313 1100236.5 1187319.625 920133.5625 1079403.5 166.0481828 365932.25 432948.2188 369464.5313 364749.1875 452693.0625 410587.0625 393448.1875 328563.4375 3587393.75 3618858.75 3642790.75 3200582.25 3935639 5722885 2559038.75 6251371.5 99.97416188 5068626.5 4858688.5 4484029 6189182.5 5459672.5 4816696.5 5006174.5 5745074.5 3644647 3702593 3720038.5 3518173 3626196.75 3739328.25 3404887.5 3543777.5 155.1058804 477670.8438 236932.0469 415024.5938 305059.1563 654687.3125 698546.1875 309902.6875 316600.9063 1719502.75 1722996.125 1654580 1765233.375 1415719.125 1642010.375 1551826.5 1136142.125 355.0801716 3971836.25 1996059.25 5994496.5 2143448.25 4730333 3025137.25 5360715.5 3359014.75 0 0 0 0 0 0 0 0 452.3369074 4682628 4755573 4668047 4436356 5068479.5 4907550 4841792.5 4663948 3580984.75 5731152.5 3368939.75 5426156 5676858 5759317.5 5500529.5 5508205 123.9749502 841470.5 5624991.5 825649.0625 1013091.125 1031958.375 910721.125 708675.4375 610270 131144.9063 146820.7969 128542.5 121515.5313 134487.5 127847.9219 282729.75 124343.6953 299.054933 0 0 6228.206055 0 59674.43359 50302.67578 7557.38623 0 5196891 5002302.5 4276563 3893631.25 4863943 5525803.5 3654767 3337333.75 488.3135157 3826125.25 5437118 3962372.5 3537703.75 4781991.5 4519120.5 3968622.25 3829035.5 2359172.25 2010487.5 2217615.5 2027638.875 1329752.375 1295960.125 2150695.75 1330818.75 200.0449353 5123240 2563094.5 4090133.25 3162910 5363138 2703916 4130527.75 3402886.25 0 0 0 0 0 0 0 0 452.3368859 2681177.5 2624356 2323772.25 2394321.25 2527766.25 2534765 2697014.5 2405600.5 4884684 5204887 4956984.5 4882291 4990974 4628951 4792681.5 5158554.5 452.3368868 3196734 3313892 3205054.75 3117857.75 3221651.75 3116663.75 3168246.75 3207180 3924139.75 4021732.75 3852885.75 3931970.75 3868733.25 3971771.25 3888662.5 3755744.75 452.3368956 3196734 3313892 3205054.75 3117857.75 3221651.75 3116663.75 3203646.5 3279153 3465496.75 3222746.25 3244126.5 4089301.5 3868733.25 3971771.25 4284396 3755744.75 488.3135338 1410673.5 4534468 1685744.125 2123007.75 4554663.5 1659576.25 1294885.375 1755134.75 2359172.25 2010487.5 2217615.5 2027638.875 2186811.5 2545356.5 2150695.75 1977474.5 452.3369183 3815895.75 3842881.5 3665830.5 3704090.75 4018582 3995147.5 3972070.5 3850558 4471713.5 4285335 4255384.5 4206818.5 4377646.5 4010685.75 4190495 4128779 159.9329874 450253.125 599831.1875 578870.125 461855.9375 624377.4375 518682.3125 612559.6875 530284.375 115221.3203 123882.2344 124538.6484 117987.125 134935.9063 117175.2344 111878.6875 110362.9844 452.3369175 3682379.75 3514568.25 3665830.5 3551896.5 3870099 3532047 3853743.75 3559826.25 4311093.5 4129110.25 4180184 4192750.5 4033167.75 3811594.25 3966567.75 3890428.75 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time Mass KEGGid Lmid InchiKEY HMDBID 2-Butyne-1,4-diol 17.6896866 86.03665114 C02497 0 DLDJFQGPPSQZKI-UHFFFAOYSA-N 0 2-Butenoate 14.77047742 86.03669882 C01771 LMFA01030194 LDHQCZJRKDOVOX-NSCUHMNNSA-N HMDB10720 1,4-Lactone 14.39494583 86.03670739 C01770 LMFA07040004 YEJRWHAVMIAJKC-UHFFFAOYSA-N HMDB00549 Pyruvate 9.471685954 88.01593617 C00022 LMFA01060077 LCTONWCANYUPML-UHFFFAOYSA-N HMDB00243 3-Oxopropanoate 14.42163603 88.01596923 C00222 0 OAKURXIZZOAYBC-UHFFFAOYSA-N HMDB11111 Butanoic acid 7.678507304 88.05238629 C00246 LMFA01010004 FERIUCNNQQJTOY-UHFFFAOYSA-N HMDB00039 N,N'-Dimethylurea 14.4228196 88.06354198 C16364 0 MGJKQDOBUOMPEZ-UHFFFAOYSA-N 0 Oxalate 17.28566667 89.99528681 C00209 LMFA01170031 MUBZPKHOEPUJKR-UHFFFAOYSA-N HMDB02329 (S)-Lactate 9.626047974 90.03163371 C00186 0 JVTAAEKCZFNVCJ-REOHCLBHSA-N HMDB00190 (R)-Lactate 14.34220345 90.03164619 C00256 LMFA01050002 JVTAAEKCZFNVCJ-UWTATZPHSA-N HMDB01311 Glycerol 10.41365535 92.04733285 C00116 0 PEDCQBHIVMGVHV-UHFFFAOYSA-N HMDB00131 Dihydrogenphosphate 14.9990888 96.96891421 0 0 NBIIXXVUZAFLBC-UHFFFAOYSA-M HMDB02105 Orthophosphate 15.31671407 97.97692449 C00009 0 NBIIXXVUZAFLBC-UHFFFAOYSA-N HMDB02142 Cyclohexanone 4.497008341 98.07311285 C00414 0 JHIVVAPYMSGYDF-UHFFFAOYSA-N HMDB03315 3-Hexenal 7.66548936 98.07319419 C16310 LMFA06000003 GXANMBISFKBPEX-ARJAWSKDSA-N 0 2-oxobut-3-enanoate 7.591639343 100.016115 0 0 DGUBLKUCHAAUFT-UHFFFAOYSA-M 0 [FA methyl(4:1)] 2-methyl-2E-butenoic acid 14.29236597 100.0524775 0 LMFA01020029 UIERETOOQGIECD-ARJAWSKDSA-N 0 4-Methylpentanal 4.322779968 100.0888742 C02373 0 JGEGJYXHCFUMJF-UHFFFAOYSA-N HMDB01318 Diacetylmonoxime 7.56696464 101.0477432 C07509 0 FSEUPUDHEBLWJY-HWKANZROSA-N 0 2-Oxobutanoate 15.09939071 102.0317271 C00109 LMFA01060002 TYEYBOSBBBHJIV-UHFFFAOYSA-N HMDB00005 ethyl propionate 5.064501994 102.0681169 0 LMFA07010411 FKRCODPIKNYEAC-UHFFFAOYSA-N 0 Hydroxypyruvate 15.44991927 104.0110059 C00168 0 HHDDCCUIIUWNGJ-UHFFFAOYSA-N HMDB01352 (R)-3-Hydroxybutanoate 9.470624593 104.047375 C01089 LMFA01050243 WHBMMWSBFZVSSR-GSVOUGTGSA-N HMDB00011 L-Glycericacid 12.71751746 106.0266487 0 0 RBNPOMFGQQGHHO-REOHCLBHSA-N HMDB06372 methionol 4.932234463 106.0450538 0 0 CZUGFKJYCPYHHV-UHFFFAOYSA-N 0 Hypotaurine 15.00975389 109.0197667 C00519 0 VVIUBCNYACGLLV-UHFFFAOYSA-N HMDB00965 Hydroxymethylphosphonate 14.56972366 111.9925591 C06455 0 GTTBQSNGUYHPNK-UHFFFAOYSA-N 0 2-Furoate 7.739191366 112.016094 C01546 0 SMNDYUVBFMFKNZ-UHFFFAOYSA-N HMDB00617 Orotate(Fragment) 12.89283146 112.027213 C00295 0 PXQPEWDEAKTCGB-UHFFFAOYSA-N HMDB00226 Uracil 8.489572001 112.0273331 C00106 0 ISAKRJDGNUQOIC-UHFFFAOYSA-N HMDB00300 FA (7:1) heptenal 5.131277805 112.0888804 0 LMFA06000019 NDFKTBCGKNOHPJ-AATRIKPKSA-N 0 (S)-1-Pyrroline-5-carboxylate 14.78011182 113.0477243 C03912 0 DWAKNKKXGALPNW-BYPYZUCNSA-N HMDB01301 2-Hydroxy-2,4-pentadienoate 14.71170471 114.0317676 C00596 0 VHTQQDXPNUTMNB-ONEGZZNKSA-N 0 FA (6:1) 7.539039347 114.0681618 0 LMFA01030008 NIONDZDPPYHYKY-SNAWJCMRSA-N HMDB10719 Maleamate 7.670430033 115.0269988 C01596 0 FSQQTNAZHBEJLS-UPHRSURJSA-N 0 Maleic acid 14.63311532 116.0109825 C01384 0 VZCYOOQTPOCHFL-UPHRSURJSA-N HMDB00176 ethylpyruvate 4.45988797 116.0473765 0 0 0 0 Hexanoic acid 5.059973979 116.0837824 C01585 LMFA01010006 FUZZWVXGSFPDMH-UHFFFAOYSA-N HMDB00535 L-2-Amino-3-oxobutanoic acid 14.16448865 117.0426407 C03508 LMFA01060172 SAUCHDKDCUROAO-VKHMYHEASA-N HMDB06454 L-Aspartate 4-semialdehyde 10.58923669 117.0426888 C00441 0 HOSWPDPVFBCLSY-VKHMYHEASA-N HMDB12249 Indole 11.64288572 117.0578966 C00463 0 SIKJAQJRHWYJAI-UHFFFAOYSA-N HMDB00738 Methylmalonate 13.5361193 118.0266651 C02170 LMFA01170118 ZIYVHBGGAOATLY-UHFFFAOYSA-N HMDB00202 Succinate 14.94429061 118.0266711 C00042 LMFA01170043 KDYFGRWQOYBRFD-UHFFFAOYSA-N HMDB00254 5-Hydroxypentanoate 7.672456034 118.0630459 C02804 LMFA01050010 PHOJOSOUIAQEDH-UHFFFAOYSA-N 0 2-Hydroxymalonate 16.73589712 120.005938 C02287 0 ROBFUDYVXSDBQM-UHFFFAOYSA-L 0 D-Cysteine 16.19196801 121.0196944 C00793 0 XUJNEKJLAYXESH-UWTATZPHSA-N HMDB03417 Benzoate 7.668812073 122.0368203 C00180 0 WPYMKLBDIGXBTP-UHFFFAOYSA-N HMDB01870 Phenylethyl alcohol 4.78092373 122.0732461 C05853 0 WRMNZCZEMHIOCP-UHFFFAOYSA-N 0 Phosphonoacetaldehyde 15.01304025 123.9925828 C03167 0 YEMKIGUKNDOZEG-UHFFFAOYSA-N 0 Taurine 14.87036184 125.0146863 C00245 0 XOAAWQZATWQOTB-UHFFFAOYSA-N HMDB00251 2-Hydroxyethanesulfonate 10.58267265 125.9987047 C05123 0 SUMDYPCJJOFFON-UHFFFAOYSA-N HMDB03903 FA (8:1) octenal 4.281160706 126.1045263 0 LMFA06000029 LVBXEMGDVWVTGY-VOTSOKGWSA-N 0 hydrogen iodide 9.943008667 127.9123819 C05590 0 XMBWDFGMSWQBCA-UHFFFAOYSA-N 0 Dichloroacetate 7.635395864 127.9432583 C11149 LMFA01090070 JXTHNDFMNIQAHM-UHFFFAOYSA-N 0 3-Acetyldihydro-2(3H)-furanone 4.235156677 128.0474074 0 LMFA07040005 OMQHDIHZSDEIFH-UHFFFAOYSA-N 0 5,6-Dihydrothymine 12.34921134 128.0586095 C00906 0 NBAKTGXDIBVZOO-UHFFFAOYSA-N HMDB00079 [FA amino(4:0)] 2-amino-4-cyano-butanoic acid 9.088949361 128.0586247 C05717 LMFA01100038 VZSTVUJXUYNIOQ-UHFFFAOYSA-N 0 FA methyl(6:1) 7.663953389 128.0837787 0 LMFA01020100 AKOVMBAFZSPEQU-WAYWQWQTSA-N 0 Ethyl 2-methylbut-2-enoate 5.068705302 128.0837959 C08487 0 OAPHLAAOJMTMLY-GQCTYLIASA-N 0 5-Oxoproline 10.2246547 129.0426571 C01879 0 ODHCTXKNWHHXJC-VKHMYHEASA-N HMDB00267 Mesaconate 12.23963334 130.0266964 C01732 LMFA01170116 HNEGQIOMVPPMNR-NSCUHMNNSA-N HMDB00749 2,5-Dioxopentanoate 11.20187272 130.0266985 C00433 0 VHKNBDIQDAXGBL-UHFFFAOYSA-N 0 (S)-3-Methyl-2-oxopentanoic acid 5.010548035 130.0630681 C00671 LMFA01020275 JVQYSWDUAOAHFM-BYPYZUCNSA-N HMDB00491 4-Methyl-2-oxopentanoate 7.671834676 130.0630686 C00233 0 BKAJNAXTPSGJCU-UHFFFAOYSA-N HMDB00695 FA methyl(6:0) 4.846027283 130.0994466 0 LMFA01020080 CVKMFSAVYPAZTQ-UHFFFAOYSA-N 0 5-Aminolevulinate 13.14806673 131.0583202 C00430 LMFA01100055 ZGXJTSGNIOSYLO-UHFFFAOYSA-N HMDB01149 L-Leucine 10.93061475 131.0946774 C00123 0 ROHFNLRQFUQHCH-YFKPBYRVSA-N HMDB00687 (S)-2-Acetolactate 14.37657735 132.042324 C06010 0 NMDWGEGFJUBKLB-YFKPBYRVSA-N HMDB06855 2-Acetolactate 7.675050008 132.0423462 C00900 0 NMDWGEGFJUBKLB-UHFFFAOYSA-N HMDB06833 FA hydroxy(6:0) 7.659616028 132.0787001 0 LMFA01050011 NYHNVHGFPZAZGA-UHFFFAOYSA-N HMDB01624 L-Aspartate 14.89925997 133.0375537 C00049 0 CKLJMWTZIZZHCS-REOHCLBHSA-N HMDB00191 (S)-Malate 15.69757524 134.0215758 C00149 0 BJEPYKJPYRNKOW-REOHCLBHSA-N HMDB00156 Adenine 9.289942708 135.0545421 C00147 0 GFFGJBXGBJISGV-UHFFFAOYSA-N HMDB00034 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 12.25101066 136.0372726 C01620 LMFA01050097 JPIJQSOTBSSVTP-UHFFFAOYSA-N HMDB00943 4-Nitroaniline 7.682416646 138.0429775 C02126 0 TYMLOMAKGOJONV-UHFFFAOYSA-N 0 Gabaculine 8.255389719 139.063361 C12110 0 KFNRJXCQEJIBER-UHFFFAOYSA-N 0 Sulfoacetate 17.4938265 139.9780234 C14179 0 AGGIJOLULBJGTQ-UHFFFAOYSA-N 0 2,3,5-Trihydroxytoluene 7.174590698 140.0473815 C03338 0 GIGNQZIJYUEWTI-UHFFFAOYSA-N 0 FA (8:2) 5.022737325 140.0837878 0 LMFA01030441 DANMCTRTXMRTRY-PLNGDYQASA-N 0 Ethanolamine phosphate 15.92649057 141.0191654 C00346 0 SUHOOTKUPISOBE-UHFFFAOYSA-N HMDB00224 2,3-Dimethylmaleate 7.671819356 144.0423076 C00922 0 CGBYBGVMDAPUIH-ARJAWSKDSA-N 0 FA oxo(7:0) 5.05210201 144.0786857 0 LMFA01060011 IDDYNNYMUPHFMO-UHFFFAOYSA-N 0 2S-Hydroxy-2-isopropylbutano-3S-lactone 4.438991994 144.0786872 0 LMFA07040002 KHKLGIPKSSNKPU-FSPLSTOPSA-N 0 [FA (8:0)] octanoic acid 7.627878011 144.1150713 C06423 LMFA01010008 WWZKQHOCKIZLMA-UHFFFAOYSA-N HMDB00482 FA (8:0) octanoic acid 4.611787374 144.1150854 C06423 LMFA01010008 WWZKQHOCKIZLMA-UHFFFAOYSA-N HMDB00482 2-Oxoglutaramate 8.482815092 145.0375854 C00940 0 COJBGNAUUSNXHX-UHFFFAOYSA-N HMDB01552 3-Methyleneoxindole 10.16316199 145.0527169 C02796 0 IGXUUWYVUGBMFT-UHFFFAOYSA-N 0 1(2H)-Isoquinolinone 10.90868651 145.0527891 C06324 0 VDBNYAPERZTOOF-UHFFFAOYSA-N 0 (S)-2-Aceto-2-hydroxybutanoate 7.681012004 146.0579554 C06006 LMFA01050383 VUQLHQFKACOHNZ-LURJTMIESA-N HMDB06900 ethyl-(2R)-methyl-(3S)-hydroxybutanoate 4.983500651 146.0943543 0 0 BZFWGBFTIQSEBN-RITPCOANSA-N 0 Octane-1,8-diol 5.019933336 146.130737 C14218 0 OEIJHBUUFURJLI-UHFFFAOYSA-N 0 N-hydroxyisoleucine 8.746461923 147.0895758 0 0 YEGAKLYOVHUQIJ-UHFFFAOYSA-M 0 D-Xylonolactone 14.89042192 148.0372175 C02266 0 XXBSUZSONOQQGK-FLRLBIABSA-N HMDB11676 D-Ribose 14.56852758 150.0528865 C00121 0 HMFHBZSHGGEWLO-SOOFDHNKSA-N HMDB00283 1-Methylhypoxanthine 11.62551172 150.0539426 0 0 KIQMCGMHGVXDFW-UHFFFAOYSA-N HMDB13141 Xanthine 11.29727061 152.0334581 C00385 0 LRFVTYWOQMYALW-UHFFFAOYSA-N HMDB00292 Propanoyl phosphate 11.86738188 154.003174 C02876 0 FMNMEQSRDWIBFO-UHFFFAOYSA-N 0 2,6-Dimethoxyphenol 4.63927756 154.0630622 C10787 0 KLIDCXVFHGNTTM-UHFFFAOYSA-N 0 Arecoline 7.614516663 155.0946843 C10129 0 HJJPJSXJAXAIPN-UHFFFAOYSA-N 0 2-Phosphoglycolate 16.706225 155.9824476 C00988 0 ASCFNMCAHFUBCO-UHFFFAOYSA-N HMDB00816 4-hydroxy-5-methyl-2-propyl-3(2H)-furanone 4.431527344 156.0787221 0 0 DBYQGTLFSQKPCA-UHFFFAOYSA-M 0 (S)(+)-Allantoin 13.64710156 158.0440349 C02350 0 POJWUDADGALRAB-SFOWXEAESA-N 0 2-Isopropylmaleate 7.666360758 158.0579441 C02631 0 NJMGRJLQRLFQQX-HYXAFXHYSA-N HMDB12241 (1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate 12.93601599 158.0579446 C04670 0 BYPXGAVDTZXOLE-WHFBIAKZSA-N 0 Dimethyl citraconate 5.055022013 158.0579451 C05126 0 WQEXBUQDXKPVHR-SNAWJCMRSA-N 0 FA methyl(8:0) 4.410386007 158.1307276 0 LMFA01020002 GPOPHQSTNHUENT-UHFFFAOYSA-N 0 beta-Alanopine 8.037188869 159.053228 C02207 0 OAWHMSFCLIYBHE-SCSAIBSYSA-N 0 5-Acetamidopentanoate 7.659908732 159.0895827 C03087 0 TZZSWAXSIGWXOS-UHFFFAOYSA-N HMDB12175 3,5/4-Trihydroxycyclohexa-1,2-dione 9.807034302 160.0371424 C04287 0 SHFQRUVRUBHHRE-CJPQEGFPSA-N 0 2-Oxoadipate 7.726857361 160.0371887 C00322 LMFA01170121 FGSBNBBHOZHUBO-UHFFFAOYSA-N HMDB00225 [FA (7:0/2:0)] Heptanedioic acid 7.663938761 160.073597 C02656 LMFA01170051 WLJVNTCWHIRURA-UHFFFAOYSA-N HMDB00857 (1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate 13.24773397 160.0736092 C04687 0 PTPROPUVXIZJPL-HCWXCVPCSA-N 0 FA hydroxy(8:0) hydroxy-octanoic acid 7.666960693 160.1099759 0 LMFA01050020 JKRDADVRIYVCCY-UHFFFAOYSA-N HMDB00711 allylcysteine 7.661654239 161.0511142 C16759 0 ZFAHNWWNDFHPOH-YFKPBYRVSA-N 0 L-Rhamnono-1,4-lactone 14.66748006 162.0528389 C02991 0 VASLEPDZAKCNJX-KLVWXMOXSA-N 0 3-Ethylmalate 14.23173136 162.0528762 C01989 0 JUCRENBZZQKFGK-UHFFFAOYSA-N 0 (R)-2-Ethylmalate 13.86726538 162.0528825 C02488 0 YVYGHRNLPUMVBU-ZCFIWIBFSA-N 0 Formylanthranilate 15.11830058 165.0426394 C05653 0 LLLPDUXGHXIXIW-UHFFFAOYSA-N HMDB04089 5-Pyridoxolactone 15.47466593 165.0426623 C06052 0 PPAXBSPBIWBREI-UHFFFAOYSA-N HMDB04291 Phthalate 11.83530668 166.0266468 C01606 0 XNGIFLGASWRNHJ-UHFFFAOYSA-N HMDB02107 4-Hydroxyphenylglyoxylate 16.87918616 166.0266701 C03590 0 KXFJZKUFXHWWAJ-UHFFFAOYSA-N 0 D-Xylonate 13.53007865 166.047794 C00502 0 QXKAIJAYHKCRRA-RUVKFHFMSA-M 0 3-Methoxy-4-hydroxyphenylacetaldehyde 4.636168035 166.0630129 C05581 0 GOQGGGANVKPMNH-UHFFFAOYSA-N HMDB05175 3-deoxy-D-galactose 11.35285165 166.0841658 0 0 RUIACMUVCHMOMF-HSUXUTPPSA-N 0 Pyridine-2,3-dicarboxylate 14.98474208 167.0218665 C03722 0 GJAWHXHKYYXBSV-UHFFFAOYSA-N HMDB00232 3-Phosphonopyruvate 13.25204578 167.9824326 C02798 0 CHDDAVCOAOFSLD-UHFFFAOYSA-N 0 Phosphoenolpyruvate 17.24905843 167.9824329 C00074 0 DTBNBXWJWCWCIK-UHFFFAOYSA-N HMDB00263 L-Cysteate 15.32126251 169.0044325 C00506 0 XVOYSCVBGLVSOL-REOHCLBHSA-N HMDB02757 Phosphodimethylethanolamine 14.99522358 169.0503934 C13482 0 BLHVJAAEHMLMOI-UHFFFAOYSA-N 0 Nalpha-Methylhistidine 13.20778978 169.0849756 C03298 0 CYZKJBZEIFWZSR-LURJTMIESA-N 0 Glycerone phosphate 15.90711253 169.9979696 C00111 0 GNGACRATGGDKBX-UHFFFAOYSA-N HMDB01473 10-hydroxygeraniol 4.31835201 170.1307319 C17621 0 PREUOUJFXMCMSJ-TXFIJWAUSA-N 0 sn-Glycerol 3-phosphate 14.83598999 172.0136621 C00093 0 AWUCVROLDVIAJX-GSVOUGTGSA-N HMDB00126 2-Oxohept-3-enedioate 10.58891988 172.0371919 C03063 0 HYVSZVZMTYIHKF-IWQZZHSRSA-N 0 (R)-AMAA 15.30533171 172.0482038 C13739 0 XIHYCWZNHQMZSX-SCSAIBSYSA-N 0 Hydantoin-5-propionate 8.91183336 172.0484094 C05565 0 VWFWNXQAMGDPGG-UHFFFAOYSA-N HMDB01212 cis-4-Octenedioicacid 10.7608455 172.073612 0 LMFA01170078 LQVYKEXVMZXOAH-UPHRSURJSA-N HMDB04982 2-Octenedioicacid 7.656584066 172.0736184 0 LMFA01170085 BNTPVRGYUHJFHN-HWKANZROSA-N HMDB00341 Glycylproline 14.15229841 172.0848431 0 0 KZNQNBZMBZJQJO-UHFFFAOYSA-N HMDB00721 FA oxo(9:0) oxo-nonanoic acid 3.964956014 172.110005 0 LMFA01060022 SHDOPXQMNJDYDK-UHFFFAOYSA-N 0 Decanoic acid 4.32746932 172.1463981 C01571 LMFA01010010 GHVNFZFCNZKVNT-UHFFFAOYSA-N HMDB00511 Phenol sulfate 4.954058765 173.9986746 C02180 0 CTYRPMDGLDAWRQ-UHFFFAOYSA-N 0 p-Phenolsulfonic acid 6.210463485 173.9986965 C12849 0 FEPBITJSIHRMRT-UHFFFAOYSA-N 0 cis-Aconitate 17.48477758 174.0164557 C00417 0 GTZCVFVGUGFEME-IWQZZHSRSA-N HMDB00072 (2S)-2-Isopropyl-3-oxosuccinate 8.818225342 174.0528146 C04236 0 HIIZAGQWABAMRR-BYPYZUCNSA-N HMDB12149 3-oxopimelic acid 5.215585999 174.0528371 0 LMFA01170069 IYNRULSFFKEOLT-UHFFFAOYSA-N 0 n-Acetylasparagine 11.31458246 174.064053 0 0 0 HMDB06028 formyl-isoglutamine 14.24003522 174.0640856 C16674 0 WLTXUKAQFBTJKS-UHFFFAOYSA-N 0 Suberic acid 12.50272461 174.0892206 C08278 LMFA01170001 TYFQFVWCELRYAO-UHFFFAOYSA-N HMDB00893 FA hydroxy(9:0) hydroxy-nonanoic acid 4.574232666 174.1256037 0 LMFA01050024 BTJFTHOOADNOOS-UHFFFAOYSA-N 0 N-Acetyl-L-aspartate 14.49920645 175.0480459 C01042 0 OTCCIMWXFLJLIA-BYPYZUCNSA-N HMDB00812 3-Indoleglycolaldehyde 4.914512973 175.0632386 C03230 0 XKZDNWMDLGQXML-UHFFFAOYSA-N 0 Ascorbate 14.28491249 176.0321313 C00072 0 CIWBSHSKHKDKBQ-JLAZNSOCSA-N HMDB00044 (2S)-2-Isopropylmalate 10.16332263 176.0682452 C02504 LMFA01170083 BITYXLXUCSKTJS-SSDOTTSWSA-N HMDB00402 N-Formyl-L-methionine 7.67802503 177.0459751 C03145 0 PYUSHNKNPOHWEZ-YFKPBYRVSA-N HMDB01015 Cys-Gly 10.93817503 178.041212 C01419 0 ZUKPVRWZDMRIEO-VKHMYHEASA-N HMDB00078 4-oxo-4-(3-pyridyl)-butanoate 8.303609551 179.0582688 0 0 JGSUNMCABQUBOY-UHFFFAOYSA-M 0 D-Galactose 12.80691606 180.0633926 C00124 0 WQZGKKKJIJFFOK-SVZMEOIVSA-N HMDB00143 D-Glucose 14.52960067 180.0634023 C00221 0 WQZGKKKJIJFFOK-GASJEMHNSA-N HMDB00122 D-Fructose 13.50948792 180.0634338 C00095 0 RFSUNEUAIZKAJO-VRPWFDPXSA-N HMDB00660 homovanillate 8.764984042 182.0579556 C05582 0 QRMZSPFSDQBLIX-UHFFFAOYSA-N HMDB00118 4-Pyridoxate 4.923417446 183.053233 C00847 0 HXACOUQIXZGNBF-UHFFFAOYSA-N HMDB00017 Antiarol 4.493443674 184.0736357 C10765 0 VTCDZPUMZAZMSB-UHFFFAOYSA-N 0 3-Phospho-D-glycerate 16.68918183 185.9929506 C00197 0 OSJPPGNTCRNQQC-UWTATZPHSA-N HMDB00807 (S)-AMPA 14.35290833 186.0640181 C13672 0 UUDAMDVQRQNNHZ-YFKPBYRVSA-N 0 7,8-diketopelargonate 4.437736013 186.0892344 0 0 LUCODFUPVSYZRC-UHFFFAOYSA-N 0 6-Acetamido-2-oxohexanoate 12.14681532 187.0845317 C05548 0 NGCXIFFZXAZRAF-UHFFFAOYSA-N HMDB12150 8-Amino-7-oxononanoate 7.67793398 187.1209242 C01092 LMFA01060168 GUAHPAJOXVYFON-UHFFFAOYSA-N 0 2-oxosuberate 7.697252686 188.0684776 C16589 0 HAGOOZVJLSSXGZ-UHFFFAOYSA-N 0 N-Acetylglutamine 10.77311261 188.0797585 0 0 KSMRODHGGIIXDV-UHFFFAOYSA-N HMDB06029 Glycyl-leucine 8.242681841 188.1157519 C02155 0 DKEXFJVMVGETOO-LURJTMIESA-N HMDB00759 FA hydroxy(10:0) 4.933115356 188.1412584 0 LMFA01050029 GHPVDCPCKSNJDR-UHFFFAOYSA-N 0 N-Acetyl-L-glutamate 14.10667393 189.0637668 C00624 0 RFMMMVDNIPUKGG-YFKPBYRVSA-N HMDB01138 N-Carbamyl-L-glutamate 16.41520323 190.0590245 C05829 0 LCQLHJZYVOQKHU-VKHMYHEASA-N 0 (R)-3-((R)-3-Hydroxybutanoyloxy)butanoate 13.02593673 190.0841192 C04546 0 RILHUWWTCSDPAN-PHDIDXHHSA-N 0 Propyl cinnamate 4.268632018 190.099427 C06360 0 OLLPXZHNCXACMM-CMDGGOBGSA-N 0 5-Phenyl-1,3-oxazinane-2,4-dione 4.852204774 191.0582527 C16596 0 YPIQXPKZXKWWSZ-UHFFFAOYSA-N 0 5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline 10.43781675 191.0582554 C06725 0 IYHQVDIUZANYNW-UHFFFAOYSA-N 0 N-Acetylmethionine 7.668284724 191.0615786 C02712 0 XUYPXLNMDZIRQH-UHFFFAOYSA-N HMDB11745 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 12.82731806 191.0794116 0 0 0 0 Citrate 17.74632674 192.0270808 C00158 0 KRKNYBCHXYNGOX-UHFFFAOYSA-N HMDB00094 Ser-Ser 13.84345406 192.0746255 0 0 0 0 Carpacin 4.716162081 192.078697 C10435 0 OTRFVHWXENKCEG-ONEGZZNKSA-N 0 Oxoamide 7.813377533 192.0899315 0 0 WOOSCPWOYYLIHS-UHFFFAOYSA-N HMDB01004 Phenylacetylglycine 7.670230199 193.0738873 C05598 0 UTYVDVLMYQPLQB-UHFFFAOYSA-N HMDB00821 5-Hydroxyconiferaldehyde 5.005529317 194.057938 C12204 0 IEHPLRVWOHZKCS-NSCUHMNNSA-N 0 Ferulate 7.56673999 194.0579432 C01494 0 KSEBMYQBYZTDHS-HWKANZROSA-N HMDB00954 1-O-Methyl-myo-inositol 13.62115995 194.0790477 C03659 0 DSCFFEYYQKSRSV-AGZHHQKVSA-N 0 MES 14.42235729 195.0565819 0 0 SXGZJKUKBWWHRA-UHFFFAOYSA-N 0 D-Gluconic acid 14.08806246 196.0583628 C00257 0 RGHNJXZEOKUKBD-SQOUGZDYSA-N HMDB00625 FA dioxo(10:0) 5.021957377 200.1049518 0 LMFA01060079 AEVOBXGBFZDZTC-UHFFFAOYSA-N 0 Dodecanoic acid 4.144995992 200.1777096 C02679 LMFA01010012 POULHZVOKOAJMA-UHFFFAOYSA-N HMDB00638 S-Sulfo-L-cysteine 16.42152428 200.9766664 C05824 0 NOKPBJYHPHHWAN-REOHCLBHSA-N HMDB00731 Capryloylglycine 5.075337081 201.1365558 0 0 SAVLIIGUQOSOEP-UHFFFAOYSA-N HMDB00832 Bergaptol 15.15813802 202.0266093 C00758 0 GIJHDGJRTUSBJR-UHFFFAOYSA-N 0 Diethyl 2-methyl-3-oxosuccinate 7.678794027 202.0841769 C04067 0 OQOCQBJWOCRPQY-UHFFFAOYSA-N 0 O-Acetylcarnitine 7.674932251 203.1157697 C02571 0 RDHQFKQIGNGIED-MRVPVSSYSA-O HMDB00201 CCCP 7.675643073 204.0203467 C11164 0 UGTJLJZQQFGTJD-UHFFFAOYSA-N 0 L-beta-aspartyl-L-alanine 15.38255233 204.0747153 0 0 ARSVRKCVNFIICJ-UHFFFAOYSA-N HMDB11162 N-hydroxy DAP 12.85870132 206.0903165 0 0 YCDSWADGJKMVHC-UHFFFAOYSA-M 0 alpha-Irone 4.290403341 206.1670972 C09690 0 JZQOJFLIJNRDHK-UZPJXDOOSA-N 0 D-Glucarate 16.82781956 210.0376552 C00818 0 DSLZVSRJTYRBFB-LLEIAEIESA-L 0 5-Hydroxyferulate 7.664712917 210.0528324 C05619 0 YFXWTVLDSKSYLW-NSCUHMNNSA-N 0 Vanilpyruvicacid 5.09719997 210.0528839 0 0 YGQHQTMRZPHIBB-UHFFFAOYSA-N HMDB11714 P-DPD 13.96219745 212.0086024 0 0 DTZHMTDUIGHESZ-UHFFFAOYSA-L 0 2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate 13.2315179 214.047709 C04479 0 RFENOVFRMPRRJI-AFCKVHGPSA-N 0 FA methyl(12:0) dodecanoic acid 4.107134654 214.1933687 0 LMFA01020005 YETWOCQNUTWSQA-UHFFFAOYSA-N 0 N-Nonanoylglycine 7.666356689 215.1521663 0 0 0 HMDB13279 4-Phospho-D-erythronate 17.006889 216.0035811 C03393 0 ZCZXOHUILRHRQJ-UHFFFAOYSA-N 0 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate 8.544846816 216.0745803 0 0 IXTGTEFAVXEHRV-HRJJCQLASA-N 0 [FA (11:0/2:0)] Undecanedioic acid 5.004167338 216.1362185 0 LMFA01170007 LWBHHRRTOZQPDM-UHFFFAOYSA-N HMDB00888 FA hydroxy(12:0) dodecanoic acid 4.594647359 216.1726644 0 LMFA01050036 YDZIJQXINJLRLL-UHFFFAOYSA-N 0 2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 19.48405541 217.0586103 C04690 0 BHXUWJPOOLFBAP-DJWKRKHSSA-N 0 Ala-Ala-Gly 12.98633497 217.106227 0 0 0 0 gamma-L-Glutamyl-D-alanine 14.89814279 218.0902733 C03738 0 WQXXXVRAFAKQJM-UHNVWZDZSA-N HMDB06248 3-Hydroxysebacicacid 7.679322754 218.1155348 0 LMFA01170092 OQYZCCKCJQWHIE-UHFFFAOYSA-N HMDB00350 4-Amino-2-methyl-5-phosphomethylpyrimidine 14.51640552 219.0404739 C04556 0 PKYFHKIYHBRTPI-UHFFFAOYSA-N 0 N-Acetyl-D-mannosaminolactone 13.82265315 219.0742949 C03776 0 NELQYZRSPDCGRQ-XZBKPIIZSA-N 0 S-(3-oxo-3-carboxy-n-propyl)cysteine 13.7906957 221.0358008 0 0 MXVUEJUCBIAFCN-UHFFFAOYSA-N HMDB02135 Pyrimidodiazepine 4.442262268 221.0909569 C02587 0 XEAAIJWYCBLWNK-UHFFFAOYSA-N 0 7E,9E,11-Dodecatrienyl acetate 4.957302002 222.1620669 0 LMFA07010233 MJZHEIHTZZJYOP-YTXTXJHMSA-N 0 carbidopa 8.384026379 226.0953365 0 0 TZFNLOMSOLWIDK-JTQLQIEISA-N 0 Traumatic acid 4.932743347 228.1362603 C16308 LMFA01170002 MAZWDMBCPDUFDJ-VQHVLOKHSA-N HMDB00933 Tetradecanoic acid 28.58597314 228.2089644 C06424 LMFA01010014 TUNFSRHWOTWDNC-UHFFFAOYSA-N HMDB00806 2-6-10-Trimethylundecanoicacid 4.054465983 228.2089886 0 LMFA01020285 QFIWFUDXERFOIY-UHFFFAOYSA-N HMDB02221 Dodecanedioic acid 5.062006632 230.1518137 C02678 LMFA01170009 TVIDDXQYHWJXFK-UHFFFAOYSA-N HMDB00623 FA hydroxy(13:0) tridecanoic acid 4.524133364 230.1881913 0 LMFA01050040 KCEUZVYQPROALO-UHFFFAOYSA-N 0 D-Ribitol 5-phosphate 15.56357218 232.0347543 C01068 0 VJDOAZKNBQCAGE-LMVFSUKVSA-N 0 Ala-Gly-Ser 13.02747769 233.1010469 0 0 0 0 L-beta-aspartyl-L-threonine 15.38282621 234.0852539 0 0 XPMVVZFGFJOFSL-UHFFFAOYSA-N HMDB11169 Bakkenolide A 4.280582619 234.1619616 C09350 0 OVXAYHNZXBOVPV-QMGNLALYSA-N 0 N-(2,3-Dihydroxybenzoyl)-L-serine 19.47473619 241.0587439 C04204 0 VDTYHTVHFIIEIL-LURJTMIESA-N 0 D-myo-Inositol 1,2-cyclic phosphate 14.24787265 242.0190669 C04299 0 SXHMVNXROAUURW-FTYOSCRSSA-N HMDB01125 2-isocapryloyl-3R-hydroxymethyl-γ-butyrolactone 4.651555339 242.1519216 0 0 0 0 N-Undecanoylglycine 7.647348022 243.1834413 0 0 0 HMDB13286 L-Fucose 1-phosphate 13.87781118 244.0348377 C02985 0 PTVXQARCLQPGIR-SXUWKVJYSA-N HMDB01265 Pseudouridine 11.9812421 244.0696249 C02067 0 PTJWIQPHWPFNBW-GBNDHIKLSA-N HMDB00767 dihydrothymidine 15.1174625 244.1059269 0 0 FEYHMSUYKIMUAL-UHFFFAOYSA-N 0 FA methyl(14:0) dodecanedioic acid 7.678587382 244.1673573 0 LMFA01170010 WQASHJMJHNWVAP-UHFFFAOYSA-N 0 Glycerophosphoglycerol 12.97968004 246.0505024 C03274 0 LLCSXHMJULHSJN-UHFFFAOYSA-N 0 L-beta-aspartyl-L-asparticacid 17.1062778 248.0645405 0 0 KXAWLANLJYMEGB-UHFFFAOYSA-N HMDB11163 Glu-Thr 14.71842685 248.1007111 0 0 0 0 [FA (16:4)] hexadecatetraenoic acid 4.265033368 248.1774405 0 LMFA01030163 IVTCJQZAGWTMBZ-GFRMADBLSA-N 0 [FA methyl,hydroxy,oxo(5:2/4:0)] methyl 4-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-butanoate 4.565891616 254.115572 0 LMFA01050152 GMLSPPGVFGIUKF-HWKANZROSA-N 0 Hexadecanoic acid 3.993745341 256.2401532 C00249 LMFA01010001 IPCSVZSSVZVIGE-UHFFFAOYSA-N HMDB00220 N-Lauroylglycine 4.650405795 257.1991185 0 0 0 HMDB13272 [FA (14:0/2:0)] Tetradecanedioic acid 7.637815328 258.1830157 C11002 LMFA01170018 HQHCYKULIHKCEB-UHFFFAOYSA-N HMDB00872 FA methyl(15:0) tridecanedioic acid 4.288912487 258.1832734 0 LMFA01170015 BNDKRNYIWRVFJZ-UHFFFAOYSA-N 0 alpha-D-Glucosamine 1-phosphate 15.27707612 259.0458162 C06156 0 YMJBYRVFGYXULK-QZABAPFNSA-N HMDB01109 S-Methyl-5-thio-D-ribose 1-phosphate 12.60131658 260.0119155 C04188 0 JTFITTQBRJDSTL-KVTDHHQDSA-N HMDB00963 D-Fructose 6-phosphate 15.98252085 260.0298169 C00085 0 BGWGXPAPYGQALX-VRPWFDPXSA-N HMDB00124 D-Glucose 6-phosphate 16.68186446 260.0299061 C00092 0 NBSCHQHZLSJFNQ-GASJEMHNSA-N HMDB01401 L-gamma-glutamyl-L-leucine 11.94199456 260.1372952 0 0 MYFMARDICOWMQP-UHFFFAOYSA-N HMDB11171 Asp-Gln 14.41398765 261.0959231 0 0 0 0 Zinnimidine 7.631970052 261.1367339 C10626 0 DSOITGJEUKHAJN-UHFFFAOYSA-N 0 L-beta-aspartyl-L-glutamicacid 14.28109165 262.0801641 0 0 DBMVITQDGVMXEY-UHFFFAOYSA-N HMDB11164 Glu-Asp 17.13870005 262.0801904 0 0 0 0 sodium dodecyl sulfate 3.827774658 266.1552487 0 0 MOTZDAYCYVMXPC-UHFFFAOYSA-M 0 2(alpha-D-Mannosyl)-D-glycerate 14.72399703 268.0795189 C11544 0 DDXCFDOPXBPUJC-SAYMMRJXSA-N 0 FA oxo(16:0) 4.061184682 270.2194312 0 LMFA01060050 ZVNHILZUTNYFGT-UHFFFAOYSA-N 0 FA (17:0) 3.969924642 270.255887 0 LMFA01010017 KEMQGTRYUADPNZ-UHFFFAOYSA-N HMDB02259 Arbutin 7.665501166 272.0896083 C06186 0 BJRNKVDFDLYUGJ-RMPHRYRLSA-N 0 FA hydroxy(16:0)] hexadecanoic acid 4.117590658 272.2350477 0 LMFA01050047 JGHSBPIZNUXPLA-UHFFFAOYSA-N 0 3-Hydroxytetradecanedioicacid 5.11733794 274.1780282 0 LMFA01170094 CEDZIURHISELSQ-UHFFFAOYSA-N HMDB00394 6-Phospho-D-gluconate 17.38383344 276.02484 C00345 0 BIRSGZKFKXLSJQ-SQOUGZDYSA-N HMDB01316 Biotinsulfone 12.72028758 276.0782357 0 0 QPFQYMONYBAUCY-ZKWXMUAHSA-N HMDB04818 2-Ethylhexyl phthalate 4.042850675 278.1518199 C03343 0 DJDSLBVSSOQSLW-UHFFFAOYSA-N HMDB13248 Linoleate 3.966411336 280.2404604 C01595 LMFA01030120 OYHQOLUKZRVURQ-HZJYTTRNSA-N HMDB00673 8-Oxocoformycin 8.391035843 282.096266 C02243 0 PICFAMQFTUCMDC-PNHWDRBUSA-N 0 [FA (18:1)] 9Z-octadecenoic acid 3.957217997 282.2561699 C00712 LMFA01030002 ZQPPMHVWECSIRJ-KTKRTIGZSA-N HMDB00207 Xanthosine 12.79970423 284.0758798 C01762 0 UBORTCNDUKBEOP-UUOKFMHZSA-N HMDB00299 Octadecanoic acid 3.944961995 284.2715501 C01530 LMFA01010018 QIQXTHQIDYTFRH-UHFFFAOYSA-N HMDB00827 Asn-Gly-Pro 12.96982498 286.127821 0 0 0 0 2,3-Dihydroxycyclopentaneundecanoic acid 4.971973917 286.2146346 C14987 0 NHWAOBNJSBDJAL-UHFFFAOYSA-N 0 Orotidine 12.79727503 288.0595911 0 0 FKCRAVPPBFWEJD-XVFCMESISA-N HMDB00788 Glu-Ala-Ala 13.76714444 289.1276171 0 0 0 0 Ile-Ala-Ser 9.545213989 289.164009 0 0 0 0 D-Sedoheptulose 7-phosphate 16.12777247 290.0404823 C05382 0 JDTUMPKOJBQPKX-UHFFFAOYSA-N 0 Aurin 11.45428323 290.0939772 C14213 0 FYEHYMARPSSOBO-UHFFFAOYSA-N 0 2,7-Anhydro-alpha-N-acetylneuraminic acid 13.36428412 291.0955712 C04521 0 NCMJSVDTRDLWJE-GSQQXRCOSA-N 0 Phytuberin 4.12605599 294.1834802 C09709 0 YARAJYKHRCCDLG-XLNGHYISSA-N 0 Embelin 7.554283976 294.1835053 C10342 0 IRSFLDGTOHBADP-UHFFFAOYSA-N 0 [FA hydroxy(18:2)] 13S-hydroxy-9Z,11E-octadecadienoic acid 4.073465273 296.2352661 C14762 LMFA01050349 HNICUWMFWZBIFP-IRQZEAMPSA-N HMDB06939 L-Cysteinylglycinedisulfide 15.1475127 297.0454584 0 0 ZHRLECIZINSPKL-AKGZTFGVSA-N HMDB00709 Tetranor-PGE1 4.379564868 298.1778981 0 LMFA03010211 FPTFFTMXBKQFKC-JZKKULJYSA-N 0 FA methyl(18:0) 3.923449283 298.2875108 0 LMFA01020015 BEOUGZFCUMNGOU-UHFFFAOYSA-N HMDB04085 8-Hydroxyguanosine 11.22496165 299.0869948 0 0 FPGSEBKFEJEOSA-UMMCILCDSA-N HMDB02044 Tetranor-PGF1alpha 4.458265864 300.1940863 0 LMFA03010213 NPXVWXIFJJRRLX-BFBQWKKPSA-N 0 [PR] Tretinoin/All-Trans Retinoic Acid 4.172041633 300.2091589 C00777 LMPR01090019 SHGAZHPCJJPHSC-YCNIQYBTSA-N HMDB01852 MG(0:0/14:1(9Z)/0:0) 4.952866618 300.2303108 0 0 UETKPVCPWANBPE-WAYWQWQTSA-N HMDB11531 FA hydroxy(18:0) 4.058103994 300.2666212 0 LMFA01050054 KIHBGTRZFAVZRV-UHFFFAOYSA-N 0 Tributyrin 4.913087972 302.1730908 C13870 0 UYXTWWCETRIEDR-UHFFFAOYSA-N 0 Retinyl ester 4.26694786 302.2249798 C02075 0 WWDMJSSVVPXVSV-YCNIQYBTSA-N HMDB03598 2',3'-Cyclic UMP 10.47932317 306.0255109 C02355 0 HWDMHJDYMFRXOX-XVFCMESISA-N HMDB11640 Kinobscurinone 12.65853331 306.0527206 C12391 0 KESQQXMHWJFEFV-UHFFFAOYSA-N 0 Stealthin C 14.37991134 307.0839765 C12392 0 BNUJIESPRPGZOC-UHFFFAOYSA-N 0 N-Acetylneuraminate 13.62687843 309.1063751 C00270 0 SQVRNKJHWKZAKO-LUWBGTNYSA-N HMDB00230 D-Ribose 1,5-bisphosphate 16.39084718 309.9858574 C01151 0 AAAFZMYJJHWUPN-TXICZTDVSA-N HMDB11688 [FA (20:1)] 11Z-eicosenoic acid 3.91317358 310.2875548 C16526 LMFA01030085 BITHHVVYSMSWAG-KTKRTIGZSA-N HMDB02231 FA (20:0) 3.897189331 312.3032959 C06425 LMFA01010020 VKOBVWXKNCXXDE-UHFFFAOYSA-N HMDB02212 5'-Phosphoribosyl-N-formylglycinamide 15.08304587 314.051925 C04376 0 VDXLUNDMVKSKHO-AYZDMWBASA-N HMDB01308 [FA hydroxy(18:1)] 9,10-dihydroxy-12Z-octadecenoic acid 4.257981283 314.2460699 C14828 LMFA01050350 XEBKSQSGNGRGDW-YFHOEESVSA-N HMDB04704 FA (22:0) 4.209678577 314.318837 0 LMFA05000076 KUWCMTFKTVOJID-UHFFFAOYSA-N 0 Dehydrophytosphingosine 4.504222955 315.2776129 0 LMSP01030002 CQKNELOTFUSOTP-HMTIOLNVSA-N 0 octulose 8-phosphate 16.56620984 320.0512361 0 0 0 0 CMP 15.15714993 323.052356 C00055 0 IERHLVCPSMICTF-XVFCMESISA-N HMDB00095 UMP 15.18642225 324.0360819 C00105 0 DJJCXFVJDGTHFX-XVFCMESISA-N HMDB00288 Pseudouridine 5'-phosphate 16.19543194 324.0362336 C01168 0 MOBMOJGXNHLLIR-GBNDHIKLSA-N HMDB01271 3'-UMP 17.40245802 324.0363232 C01368 0 FOGRQMPFHUHIGU-XVFCMESISA-N 0 N-Glycoloyl-neuraminate 14.33940746 325.1011473 C03410 0 FDJKUWYYUZCUJX-PGIATKPXSA-N HMDB00833 Homophytanicacid 3.835962289 326.3185894 0 LMPR02020064 ORMFWDWAJNERRN-UHFFFAOYSA-N HMDB02337 [FA dioxo,hydroxy(4:0/2:0)] 9,15-dioxo-11R-hydroxy-2,3,4,5-tetranor-prostan-1,20-dioic acid 4.439022183 328.1527142 0 LMFA03010136 0 0 MG(0:0/16:1(9Z)/0:0) 4.497881097 328.2617972 0 0 CXUXMSACCLYMBI-FPLPWBNLSA-N HMDB11534 8-Epiiridodial glucoside 7.621060726 330.1681639 C11656 LMPR0102070025 UKWQRDBDDIGHEQ-XLOWEYQUSA-N 0 [FA trihydroxy(18:1)] 9S,12S,13S-trihydroxy-10E-octadecenoic acid 4.75266393 330.2409697 C14833 LMFA02000014 MDIUMSLCYIJBQC-MVFSOIOZSA-N HMDB04708 3'-dAMP 13.27557348 331.0684787 0 0 0 0 Glu-Pro-Ser 12.64424171 331.1385045 0 0 0 0 sn-glycero-3-Phospho-1-inositol 15.97915562 334.0670674 C01225 0 BMVUIWJCUQSHLZ-UJGXJMNGSA-N HMDB11649 N4-(Acetyl-beta-D-glucosaminyl)asparagine 14.7101014 335.1332445 C04540 0 YTTRPBWEMMPYSW-HRRFRDKFSA-N HMDB00489 Glu-Ser-Thr 15.96734865 335.1333425 0 0 0 0 1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide 15.07664176 338.0633125 C04677 0 NOTGFIUVDGNKRI-UUOKFMHZSA-N HMDB01517 Asn-Cys-Cys 14.61844692 338.0715712 0 0 0 0 [FA (22:1)] 13Z-docosenoic acid 3.86192857 338.3188034 C08316 0 DPUOLQHDNGRHBS-KTKRTIGZSA-N HMDB02068 beta-D-Fructose 2,6-bisphosphate 16.09332424 339.9965686 C00665 0 YXWOAJXNVLXPMU-ZXXMMSQZSA-N HMDB01047 D-Fructose 1,6-bisphosphate 17.74286109 339.9965974 C00354 0 RNBGYGVWRKECFJ-VRPWFDPXSA-N HMDB01058 Glepidotin B 10.21319927 340.1310029 C09753 0 ATJOIGKHVRPLSM-RBUKOAKNSA-N 0 Docosanoic acid 3.877411111 340.334409 C08281 LMFA01010022 UKMSUNONTOPOIO-UHFFFAOYSA-N HMDB00944 Sucrose 15.18990527 342.1166856 C00089 0 CZMRCDWAGMRECN-UGDNZRGBSA-N HMDB00258 1,9S,11R,15S-tetrahydroxy-13E-prostaene 4.049428956 342.2772294 0 LMFA03010173 PZXLDAYOXMEITH-YYFRNVAQSA-N 0 Adenosine 5'-phosphoramidate 9.454588428 346.0790228 C03851 0 LDEMREUBLBGZBO-KQYNXXCUSA-N 0 (3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate 4.619158868 346.1987892 C04529 LMFA01170075 QFOFNCNFUGQWTO-DYVFJYSZSA-N 0 dGMP 14.84340295 347.0626097 C00362 0 LTFMZDNNPPEQNG-KVQBGUIXSA-N HMDB01044 IMP 15.38906937 348.0476741 C00130 0 GRSZFWQUAKGDAV-KQYNXXCUSA-N HMDB00175 nonulose 9-phosphate 16.88295831 350.0619615 0 0 0 0 methanofuran biosynththesis intermediate MF1 16.69362225 355.9914644 0 0 PQFGZNSCURWXJH-UHFFFAOYSA-I 0 Miroestrol 14.57551927 358.1417901 C08831 0 RJKLDOLOCIQYFS-PRTISISMSA-N 0 13-14-DihydroPGF-1a 4.250531091 358.2723455 0 0 WMHAOJIJVNDMKA-BRIYLRKRSA-N HMDB05076 Crinasiatine 8.291527685 359.1155739 C10584 0 XFYYJHYSDXQMAE-UHFFFAOYSA-N 0 Chelirubine 12.37690684 361.0949115 C06327 0 RNSBFHHWMMKJAM-UHFFFAOYSA-N 0 Met-Asp-Pro 14.32951059 361.1306831 0 0 0 0 6-Methylpretetramide 12.02179294 365.0898005 C06629 0 WBDQDVXPSGTJAV-UHFFFAOYSA-N 0 7-Prenyloxy-3',4'-dimethoxyisoflavone 4.325626628 366.1460698 0 LMPK12050051 HSZOZDPOYZAYTH-UHFFFAOYSA-N 0 Tetracosanoic acid 3.854880646 368.3661367 C08320 LMFA01010024 QZZGJDVWLFXDLK-UHFFFAOYSA-N HMDB02003 D-Sedoheptulose 1,7-bisphosphate 17.96554175 370.0071448 C00447 0 OKHXOUGRECCASI-UHFFFAOYSA-N 0 [SL (6:0/6:0)] 2,3-di-0-hexanoyl-alpha-glucopyranose 4.501923319 376.2102005 0 LMSL05000001 SLOAWEZLWSROFF-UHFFFAOYSA-N 0 [SP] Sphing-4-enine-1-phosphate 5.17706063 379.249338 C06124 LMSP01050001 DUYSYHSSBDVJSM-KRWOKUGFSA-N HMDB00277 [FA (25:0)] pentacosanoic acid 3.80390767 382.3815356 0 LMFA01010025 MWMPEAHGUXCSMY-UHFFFAOYSA-N HMDB02361 [ST hydrox] 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid 4.926990234 392.2929224 C02528 LMST04010032 RUDATBOHQWOJDD-BSWAIDMHSA-N HMDB00518 Ursodiol 7.660291402 392.2929887 C07880 LMST04010033 RUDATBOHQWOJDD-UZVSRGJWSA-N HMDB00946 S-Adenosyl-4-methylthio-2-oxobutanoate 11.62097623 397.105519 C04425 0 UOKVQQMBGVMXPU-CJPDYEHRSA-O 0 CDP 16.78390266 403.018903 C00112 0 ZWIADYZPOWUWEW-XVFCMESISA-N HMDB01546 UDP 16.2605612 404.0027836 C00015 0 XCCTYIAWTASOJW-XVFCMESISA-N HMDB00295 Glu-Glu-Met 13.07146653 407.1368328 0 0 0 0 Palmitoylglycerone phosphate 4.936491648 408.2281205 C01192 0 MLWXSIMRTQAWHY-UHFFFAOYSA-N 0 Met-Met-Met 14.25660951 411.131657 0 0 0 0 Tentoxin 4.173416697 414.2261014 C08441 0 SIIRBDOFKDACOK-LFXZBHHUSA-N 0 2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate 15.32275425 417.0341 C11038 0 RQKDPSTWKKMBPM-XLPZGREQSA-N 0 dGDP 16.13486561 427.029952 C00361 0 CIKGWCTVFSRMJU-KVQBGUIXSA-N HMDB00960 ADP 15.01172952 427.0300219 C00008 0 XTWYTFMLZFPYCI-KQYNXXCUSA-N HMDB01341 Asn-Lys-Ser-Ser 12.43184179 434.213037 0 0 0 0 XDP 17.36976386 444.0076507 C01337 0 YMOPVQQBWLGDOD-UUOKFMHZSA-N 0 CDP-ethanolamine 16.28152093 446.0610805 C00570 0 WVIMUEUQJFPNDK-PEBGCTIMSA-N HMDB01564 Asn-Asp-Asp-Pro 14.7266237 459.1595688 0 0 0 0 Myrtillin 3.975834529 465.1038175 0 LMPK12010278 XENHPQQLDPAYIJ-NLJKCSIRSA-O 0 dCTP 17.03448597 466.9903172 C00458 0 RGWHQCVHVJXOKC-SHYZEUOFSA-N HMDB00998 Indol-3-ylacetyl-myo-inositol L-arabinoside 15.22297355 469.158279 C04611 0 RBVNENAKUTUHCM-WLTDUWBPSA-N 0 LysoPE(18:1) 4.769751485 479.3017655 0 LMGP02060004 CDONWGCJDDHTLP-DJYGDJEFSA-N 0 dTTP 15.71841236 481.9899239 C00459 0 NHVNXKFIZYSCEB-XLPZGREQSA-N HMDB01342 7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-D-ribitol 5'-phosphate 14.51320555 482.1323452 0 0 0 0 Ala-Met-Phe-Asp 12.55741059 482.1827096 0 0 0 0 UTP 17.37376176 483.9691626 C00075 0 PGAVKCOVUIYSFO-XVFCMESISA-N HMDB00285 His-Met-Thr-Pro 17.18509342 484.2112622 0 0 0 0 [PS(16:0)] 1-hexadecanoyl-sn-glycero-3-phosphoserine 4.399278361 497.2756149 0 LMGP03050002 XIVOBOJQPNEUSC-UXHICEINSA-N 0 [ST hydrox] N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-taurine 4.486717515 499.2969316 C05465 LMST05040005 BHTRKEVKTKCXOH-BJLOMENOSA-N HMDB00951 ATP 16.14265137 506.9963028 C00002 0 ZKHQWZAMYRWXGA-KQYNXXCUSA-N HMDB00538 Arg-Leu-Lys-Thr 14.17100938 516.3387984 0 0 0 0 UDP-D-xylose 16.01651662 536.0448785 C00190 0 DQQDLYVHOTZLOR-WJCCNOJNSA-N HMDB01018 CoA-glutathione 16.76141671 536.0919805 C00920 0 JYKWMJBUIXNJOG-JHKACSFWSA-N 0 Cyclic ADP-ribose 14.29682643 541.0603602 C13050 0 BQOHYSXSASDCEA-KEOHHSTQSA-N 0 Ala-Leu-Trp-Arg 23.4537618 544.311259 0 0 0 0 Glu-Lys-Lys-Phe 16.27497062 550.3120667 0 0 0 0 Arg-Leu-Thr-Tyr 17.50221346 551.3075307 0 0 0 0 3'-Phosphoadenylylselenate 16.11297223 555.937462 C05696 0 AZRLZPIFEZUZLW-KQYNXXCUSA-N HMDB11104 UDP-D-galactose 16.13719304 566.0560225 C00052 0 HSCJRCZFDFQWRP-WBRQRZOHSA-N HMDB00302 Lys-Lys-Lys-Trp 12.19494605 588.3746085 0 0 0 0 [PI(18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol) 4.358115133 600.3272999 0 LMGP06050004 MXAFDFDAIFZFET-HULSJBAWSA-N 0 UDP-N-acetyl-D-galactosamine 14.86268472 607.0821916 C00203 LMSL01010002 LFTYTUAZOPRMMI-UHFFFAOYSA-N HMDB00304 oxindole-3-acetyl-aspartate-N-beta-glucosyl-beta-1,4-glucose 15.15526462 630.1907438 0 0 DYFLXRJSODBNCV-BCHAYAEHSA-L 0 His-Phe-Trp-Trp 12.39964803 674.2955183 0 0 0 0 PA(P-42:4) 4.352703311 764.5719464 0 LMGP10030085 RLYSMZKMLSAVDA-YNURERCLSA-N 0 PS(40:5) 3.826718012 837.5528448 0 0 0 0 bacteriopheophytin a 3.817611472 888.5764569 0 0 QGUDPQYOMULITA-UBALTATISA-N 0 195.9537648 15.80219478 195.9537648 #N/A #N/A #N/A #N/A 229.9391189 26.2340599 229.9391189 #N/A #N/A #N/A #N/A 354.0566646 7.649452403 354.0566646 #N/A #N/A #N/A #N/A 216.0401018 14.72121374 216.0401018 #N/A #N/A #N/A #N/A 452.3369155 28.47415332 452.3369155 #N/A #N/A #N/A #N/A 205.9205968 26.6502133 205.9205968 #N/A #N/A #N/A #N/A 237.8685147 26.82602884 237.8685147 #N/A #N/A #N/A #N/A 195.9348187 17.57460002 195.9348187 #N/A #N/A #N/A #N/A 119.9114856 5.000129333 119.9114856 #N/A #N/A #N/A #N/A 166.0481321 4.21333197 166.0481321 #N/A #N/A #N/A #N/A 417.849607 26.56684644 417.849607 #N/A #N/A #N/A #N/A 354.0566913 5.099046011 354.0566913 #N/A #N/A #N/A #N/A L-Threonine 14.52487 119.0582894 C00188 0 AYFVYJQAPQTCCC-GBXIJSLDSA-N HMDB00167 319.1036101 14.50868632 319.1036101 #N/A #N/A #N/A #N/A 326.1921215 3.820436015 326.1921215 #N/A #N/A #N/A #N/A 180.0634778 16.95141528 180.0634778 #N/A #N/A #N/A #N/A 97.97707972 13.06564063 97.97707972 #N/A #N/A #N/A #N/A 488.3135349 12.65393331 488.3135349 #N/A #N/A #N/A #N/A 195.9537907 16.90851998 195.9537907 #N/A #N/A #N/A #N/A 352.0775921 14.82431753 352.0775921 #N/A #N/A #N/A #N/A 218.0556764 13.97371746 218.0556764 #N/A #N/A #N/A #N/A 343.8332387 26.72528987 343.8332387 #N/A #N/A #N/A #N/A D-Sorbitol 13.97442161 182.0790813 C00794 0 FBPFZTCFMRRESA-JGWLITMVSA-N HMDB00247 580.0354437 18.58463881 580.0354437 #N/A #N/A #N/A #N/A 515.332825 9.461050008 515.332825 #N/A #N/A #N/A #N/A 219.0418624 14.94130173 219.0418624 #N/A #N/A #N/A #N/A 117.9144683 5.785968709 117.9144683 #N/A #N/A #N/A #N/A 119.9114885 6.06470931 119.9114885 #N/A #N/A #N/A #N/A 488.3135953 13.76223873 488.3135953 #N/A #N/A #N/A #N/A 417.1340152 12.96184169 417.1340152 #N/A #N/A #N/A #N/A 312.1172883 15.23333561 312.1172883 #N/A #N/A #N/A #N/A 166.0481828 4.607181956 166.0481828 #N/A #N/A #N/A #N/A 99.97416188 13.41524797 99.97416188 #N/A #N/A #N/A #N/A 155.1058804 12.8495402 155.1058804 #N/A #N/A #N/A #N/A 355.0801716 14.94176263 355.0801716 #N/A #N/A #N/A #N/A 452.3369074 11.41883069 452.3369074 #N/A #N/A #N/A #N/A 123.9749502 28.12886654 123.9749502 #N/A #N/A #N/A #N/A 299.054933 3.91821983 299.054933 #N/A #N/A #N/A #N/A 488.3135157 15.06659941 488.3135157 #N/A #N/A #N/A #N/A 200.0449353 9.636383226 200.0449353 #N/A #N/A #N/A #N/A 452.3368859 4.095667999 452.3368859 #N/A #N/A #N/A #N/A 452.3368868 10.33906331 452.3368868 #N/A #N/A #N/A #N/A 452.3368956 9.854513957 452.3368956 #N/A #N/A #N/A #N/A 488.3135338 14.70966463 488.3135338 #N/A #N/A #N/A #N/A 452.3369183 31.61135994 452.3369183 #N/A #N/A #N/A #N/A 159.9329874 16.10777535 159.9329874 #N/A #N/A #N/A #N/A 452.3369175 31.16551343 452.3369175 #N/A #N/A #N/A #N/A METABOLITES_END #END