#METABOLOMICS WORKBENCH j_viviana04_20250129_074925 DATATRACK_ID:5583 STUDY_ID:ST003710 ANALYSIS_ID:AN006087 PROJECT_ID:PR002303 VERSION 1 CREATED_ON February 7, 2025, 2:28 pm #PROJECT PR:PROJECT_TITLE Integrating Metagenomics and Metabolomics to Study the Gut Microbiome and Host PR:PROJECT_TITLE Relationships in Sports Across Different Energy Systems PR:PROJECT_SUMMARY This study explored the role of the gut microbiome in modulating host metabolism PR:PROJECT_SUMMARY among Colombian athletes by comparing elite weightlifters (n = 16) and cyclists PR:PROJECT_SUMMARY (n = 13) through integrative omics analysis. Fecal and plasma samples collected PR:PROJECT_SUMMARY one month before an international event underwent metagenomic, metabolomic, and PR:PROJECT_SUMMARY lipidomic profiling. Metagenomic analysis via bioBakery tools revealed PR:PROJECT_SUMMARY significant microbial pathways, including L-arginine biosynthesis III and fatty PR:PROJECT_SUMMARY acid biosynthesis initiation. Key metabolic pathways, such as phenylalanine, PR:PROJECT_SUMMARY tyrosine, and tryptophan biosynthesis; arginine biosynthesis; and folate PR:PROJECT_SUMMARY biosynthesis, were enriched in both athlete groups. Plasma metabolomics and PR:PROJECT_SUMMARY lipidomics revealed distinct metabolic profiles and a separation between athlete PR:PROJECT_SUMMARY types through multivariate models, with lipid-related pathways such as lipid PR:PROJECT_SUMMARY droplet formation and glycolipid synthesis driving the differences. Notably, PR:PROJECT_SUMMARY elevated carnitine, amino acid, and glycerolipid levels in weightlifters suggest PR:PROJECT_SUMMARY energy system-specific metabolic adaptations. These findings underscore the PR:PROJECT_SUMMARY complex relationship between the gut microbiota composition and metabolic PR:PROJECT_SUMMARY responses tailored to athletic demands, laying the groundwork for personalized PR:PROJECT_SUMMARY strategies to optimize performance. This research highlights the potential for PR:PROJECT_SUMMARY targeted modulation of the gut microbiota as a basis for tailored interventions PR:PROJECT_SUMMARY to support specific energy demands in athletic disciplines. PR:INSTITUTE Universidad del Rosario PR:LAST_NAME Aya PR:FIRST_NAME Viviana PR:ADDRESS calle 13 a sur # 7a 28, Bogota, Bogota, 110411, Colombia PR:EMAIL jeimmy.aya@urosario.edu.co PR:PHONE 3143055382 #STUDY ST:STUDY_TITLE Integrating Metagenomics and Metabolomics to Study the Gut Microbiome and Host ST:STUDY_TITLE Relationships in Sports Across Different Energy Systems ST:STUDY_SUMMARY This study explored the role of the gut microbiome in modulating host metabolism ST:STUDY_SUMMARY among Colombian athletes by comparing elite weightlifters (n = 16) and cyclists ST:STUDY_SUMMARY (n = 13) through integrative omics analysis. Fecal and plasma samples collected ST:STUDY_SUMMARY one month before an international event underwent metagenomic, metabolomic, and ST:STUDY_SUMMARY lipidomic profiling. Metagenomic analysis via bioBakery tools revealed ST:STUDY_SUMMARY significant microbial pathways, including L-arginine biosynthesis III and fatty ST:STUDY_SUMMARY acid biosynthesis initiation. Key metabolic pathways, such as phenylalanine, ST:STUDY_SUMMARY tyrosine, and tryptophan biosynthesis; arginine biosynthesis; and folate ST:STUDY_SUMMARY biosynthesis, were enriched in both athlete groups. Plasma metabolomics and ST:STUDY_SUMMARY lipidomics revealed distinct metabolic profiles and a separation between athlete ST:STUDY_SUMMARY types through multivariate models, with lipid-related pathways such as lipid ST:STUDY_SUMMARY droplet formation and glycolipid synthesis driving the differences. Notably, ST:STUDY_SUMMARY elevated carnitine, amino acid, and glycerolipid levels in weightlifters suggest ST:STUDY_SUMMARY energy system-specific metabolic adaptations. These findings underscore the ST:STUDY_SUMMARY complex relationship between the gut microbiota composition and metabolic ST:STUDY_SUMMARY responses tailored to athletic demands, laying the groundwork for personalized ST:STUDY_SUMMARY strategies to optimize performance. This research highlights the potential for ST:STUDY_SUMMARY targeted modulation of the gut microbiota as a basis for tailored interventions ST:STUDY_SUMMARY to support specific energy demands in athletic disciplines. ST:INSTITUTE Universidad del Rosario ST:LAST_NAME Aya ST:FIRST_NAME Viviana ST:ADDRESS calle 13 a sur # 7a 28, Bogota, Bogota, 110411, Colombia ST:EMAIL jeimmy.aya@urosario.edu.co ST:PHONE 3143055382 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 20-45 SU:WEIGHT_OR_WEIGHT_RANGE 60-85 kg SU:HEIGHT_OR_HEIGHT_RANGE 159-175 cm SU:GENDER Male and female SU:HUMAN_LIFESTYLE_FACTORS Athletes SU:HUMAN_MEDICATIONS NO SU:HUMAN_PRESCRIPTION_OTC NO SU:HUMAN_SMOKING_STATUS NO SU:HUMAN_ALCOHOL_DRUG_USE NO SU:HUMAN_NUTRITION Sports nutrition #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 - GM(+)-LC-23M004-QC20 Treatment:Quality control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-QC20.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-QC19 Treatment:Quality control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-QC19.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-QC18 Treatment:Quality control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-QC18.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-QC17 Treatment:Quality control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-QC17.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-QC16 Treatment:Quality control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-QC16.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-QC15 Treatment:Quality control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-QC15.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-QC14 Treatment:Quality control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-QC14.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-QC13 Treatment:Quality control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-QC13.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-QC12 Treatment:Quality control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-QC12.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-QC11 Treatment:Quality control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-QC11.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-QC10 Treatment:Quality control | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-QC10.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G1_001 Treatment:Weightlifter | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G1_001.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G1_002 Treatment:Weightlifter | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G1_002.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G1_003 Treatment:Weightlifter | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G1_003.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G1_004 Treatment:Weightlifter | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G1_004.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G1_005 Treatment:Weightlifter | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G1_005.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G1_006 Treatment:Weightlifter | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G1_006.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G1_007 Treatment:Weightlifter | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G1_007.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G1_008 Treatment:Weightlifter | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G1_008.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G1_009 Treatment:Weightlifter | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G1_009.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G1_010 Treatment:Weightlifter | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G1_010.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G1_011 Treatment:Weightlifter | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G1_011.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G2_017 Treatment:Cyclist | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G2_017.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G2_018 Treatment:Cyclist | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G2_018.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G2_019 Treatment:Cyclist | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G2_019.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G2_020 Treatment:Cyclist | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G2_020.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G2_021 Treatment:Cyclist | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G2_021.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G2_022 Treatment:Cyclist | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G2_022.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G2_023 Treatment:Cyclist | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G2_023.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G2_024 Treatment:Cyclist | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G2_024.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G2_025 Treatment:Cyclist | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G2_025.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G2_026 Treatment:Cyclist | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G2_026.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G2_027 Treatment:Cyclist | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G2_027.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G2_028 Treatment:Cyclist | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G2_028.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G2_029 Treatment:Cyclist | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G2_029.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G2_030 Treatment:Cyclist | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G2_030.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G1_012 Treatment:Weightlifter | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G1_012.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G1_013 Treatment:Weightlifter | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G1_013.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G1_014 Treatment:Weightlifter | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G1_014.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G1_015 Treatment:Weightlifter | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G1_015.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G1_016 Treatment:Weightlifter | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G1_016.mzML SUBJECT_SAMPLE_FACTORS - GM(+)-LC-23M004-G1_044 Treatment:Weightlifter | Sample source:Plasma RAW_FILE_NAME(Raw file name)=GM(+)-LC-23M004-G1_044.mzML #COLLECTION CO:COLLECTION_SUMMARY Sample Collection Participants included elite Colombian athletes divided into CO:COLLECTION_SUMMARY two groups: weightlifters (WA; n = 17) and cyclists (CA; n = 14), recruited from CO:COLLECTION_SUMMARY professional leagues and measured one month prior to an international CO:COLLECTION_SUMMARY competition. Inclusion criteria encompassed athletes’ professional status, CO:COLLECTION_SUMMARY training consistency, and health status (free from infections and not on CO:COLLECTION_SUMMARY antibiotics or other gut-influencing medications for at least two months prior). CO:COLLECTION_SUMMARY Plasma Sample Collection: Venous blood samples were collected in EDTA tubes CO:COLLECTION_SUMMARY after a minimum 8-hour fast. Samples were centrifuged at 3,000 x g for 10 CO:COLLECTION_SUMMARY minutes at 4°C to separate plasma. The plasma was aliquoted and stored at CO:COLLECTION_SUMMARY -80°C until lipidomic and metabolomic analysis CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY No treatment. Participants included elite Colombian athletes divided into two TR:TREATMENT_SUMMARY groups: weightlifters (WA; n = 16) and cyclists (CA; n = 13), recruited from TR:TREATMENT_SUMMARY professional leagues and measured one month prior to an international TR:TREATMENT_SUMMARY competition. Inclusion criteria encompassed athletes’ professional status, TR:TREATMENT_SUMMARY training consistency, and health status (free from infections and not on TR:TREATMENT_SUMMARY antibiotics or other gut-influencing medications for at least two months prior). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma Extraction: Plasma samples stored at -80°C were thawed on ice. For SP:SAMPLEPREP_SUMMARY metabolomic analysis, 100 µL of plasma was mixed with 400 µL of cold methanol SP:SAMPLEPREP_SUMMARY to precipitate proteins. The mixture was vortexed for 30 seconds and centrifuged SP:SAMPLEPREP_SUMMARY at 13,000 x g for 10 minutes at 4°C. The supernatant was carefully collected SP:SAMPLEPREP_SUMMARY and transferred to a new tube, then dried using a vacuum concentrator. The dried SP:SAMPLEPREP_SUMMARY extracts were reconstituted in 100 µL of 50% methanol in water for subsequent SP:SAMPLEPREP_SUMMARY analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1260 CH:COLUMN_NAME Agilent InfinityLab Poroshell 120 EC-C18 (100 x 3mm,2.7um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% Acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT The gradient started with 5% B, which was linearly increased to 95% B over 15 CH:FLOW_GRADIENT minutes CH:FLOW_RATE 0.4 mL/min CH:COLUMN_TEMPERATURE 40°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6545 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS For LC-MS, the Agilent Technologies 1260 liquid chromatography system paired MS:MS_COMMENTS with a 6545 quadrupole time-of-flight mass analyzer (QTOF) was employed. Data MS:MS_COMMENTS acquisition and transformation involved deconvolution, alignment, and MS:MS_COMMENTS integration through Agilent MassHunter Profinder B.10.0, tailored for untargeted MS:MS_COMMENTS metabolomic profiling. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples GM(+)-LC-23M004-G1_001 GM(+)-LC-23M004-G1_002 GM(+)-LC-23M004-G1_003 GM(+)-LC-23M004-G1_004 GM(+)-LC-23M004-G1_005 GM(+)-LC-23M004-G1_006 GM(+)-LC-23M004-G1_007 GM(+)-LC-23M004-G1_008 GM(+)-LC-23M004-G1_009 GM(+)-LC-23M004-G1_010 GM(+)-LC-23M004-G1_011 GM(+)-LC-23M004-G1_012 GM(+)-LC-23M004-G1_013 GM(+)-LC-23M004-G1_014 GM(+)-LC-23M004-G1_015 GM(+)-LC-23M004-G1_016 GM(+)-LC-23M004-G1_044 GM(+)-LC-23M004-G2_017 GM(+)-LC-23M004-G2_018 GM(+)-LC-23M004-G2_019 GM(+)-LC-23M004-G2_020 GM(+)-LC-23M004-G2_021 GM(+)-LC-23M004-G2_022 GM(+)-LC-23M004-G2_023 GM(+)-LC-23M004-G2_024 GM(+)-LC-23M004-G2_025 GM(+)-LC-23M004-G2_026 GM(+)-LC-23M004-G2_027 GM(+)-LC-23M004-G2_028 GM(+)-LC-23M004-G2_029 GM(+)-LC-23M004-G2_030 Factors Treatment:Weightlifter | Sample source:Plasma Treatment:Weightlifter | Sample source:Plasma Treatment:Weightlifter | Sample source:Plasma Treatment:Weightlifter | Sample source:Plasma Treatment:Weightlifter | Sample source:Plasma Treatment:Weightlifter | Sample source:Plasma Treatment:Weightlifter | Sample source:Plasma Treatment:Weightlifter | Sample source:Plasma Treatment:Weightlifter | Sample source:Plasma Treatment:Weightlifter | Sample source:Plasma Treatment:Weightlifter | Sample source:Plasma Treatment:Weightlifter | Sample source:Plasma Treatment:Weightlifter | Sample source:Plasma Treatment:Weightlifter | Sample source:Plasma Treatment:Weightlifter | Sample source:Plasma Treatment:Weightlifter | Sample source:Plasma Treatment:Weightlifter | Sample source:Plasma Treatment:Cyclist | Sample source:Plasma Treatment:Cyclist | Sample source:Plasma Treatment:Cyclist | Sample source:Plasma Treatment:Cyclist | Sample source:Plasma Treatment:Cyclist | Sample source:Plasma Treatment:Cyclist | Sample source:Plasma Treatment:Cyclist | Sample source:Plasma Treatment:Cyclist | Sample source:Plasma Treatment:Cyclist | Sample source:Plasma Treatment:Cyclist | Sample source:Plasma Treatment:Cyclist | Sample source:Plasma Treatment:Cyclist | Sample source:Plasma Treatment:Cyclist | Sample source:Plasma Treatment:Cyclist | Sample source:Plasma ST 28:1;O6 49912 66394 48482 69064 47076 73215 35639 40390 108066 40051 44101 44296 70312 35165 43574 64411 48452 14931 52904 37728 23085 83972 38146 30394 22302 24115 23383 23953 23345 49792 34757 Betaine 414608 550756 292249 348164 288534 333812 209119 356513 363208 362647 203281 294944 268987 303983 584828 358503 498080 335912 212478 275125 482183 420093 249881 286894 347029 310400 327802 263440 219212 427198 455212 Valine 754406 340199 446058 651398 437091 521295 306370 360937 218211 344245 205727 207398 157212 121810 204685 133044 379056 152101 324469 228086 156052 229124 158266 467116 993152 941289 156936 201517 143776 248104 493219 FA 18:1;O 171255 168538 229908 322951 258159 186651 247543 128758 267473 229846 361604 375113 274330 155344 180715 428987 128617 27248 131043 90662 45185 98560 99206 79531 68242 87711 33300 51404 95285 72791 315311 hydroxyundecanoyl carnitine 33035 33424 62854 29428 64021 33239 22736 68589 53585 31763 44234 18295 42452 68789 31898 41502 40277 45353 44290 44691 48432 54251 60309 37088 30052 31739 86344 20540 49904 36286 21681 CAR 14:1 53636 97446 152038 56939 141670 84231 70688 82680 165134 98555 123384 54234 125226 187987 76440 93951 149572 56927 98137 89003 67653 97654 358499 47128 64557 46023 125943 45375 41386 44740 40568 CAR 2:0 98058 129497 175004 104930 134498 153790 99392 125760 181227 128848 175117 146305 164295 143493 93359 106797 160474 141808 186816 120800 113156 165740 341915 99067 140682 88443 275668 86220 108671 108436 131850 CAR 8:0 84448 152909 241556 62532 260127 124894 106437 167718 173674 106416 93042 98222 102389 265988 100691 119650 210150 69009 163741 194879 47656 177507 267266 62062 68426 77529 150222 48622 46238 49978 55701 CAR 9:0 10774 35449 12509 28413 59125 6560 18866 64644 23948 17025 32652 30799 16413 15775 13909 16579 20370 20548 18551 18762 17103 24004 6875 25693 17596 19623 25677 5748 23403 17443 14744 CAR 10:1 108901 193976 168930 88549 216254 126899 127908 182595 173503 141621 95651 93462 121878 268547 121444 105933 173875 70975 212455 189297 66798 166916 286455 60298 87761 70093 182986 48510 52578 77458 64687 CAR 10:0 166213 336039 668277 153168 596189 247908 284803 396397 413470 240124 240942 211111 264117 592558 207777 307123 456328 181905 401953 506600 117207 433968 687771 156289 185080 196422 391502 116141 106757 134315 129226 Hydroxylauroylcarnitine 31583 74582 83819 22816 83907 36601 34628 47408 84698 29418 57067 25728 50567 118112 34140 50613 76686 35574 61554 61342 33583 59875 230178 33279 31293 27596 99761 25451 20817 22476 19161 CAR 12:0 50172 95077 191660 53809 173140 79778 87497 117844 162400 74532 133365 58684 127281 188059 71695 108949 140269 71497 124572 145528 61102 152612 354919 56989 82100 78446 168860 49081 48607 65772 45286 CAR 14:0 30924 37740 74916 34087 63135 43405 33942 49923 64779 28133 55883 33663 55342 65601 36204 42575 56752 56518 59157 41182 54884 55389 127098 34723 50827 44703 90747 39846 45818 38044 32558 CAR 16:1 44504 73625 68347 41872 77979 57736 35564 39596 91998 41696 72536 38268 67787 101765 46096 61100 63895 52073 86079 35408 68698 55621 179687 61757 58054 45046 106290 52521 54720 35893 42101 CoA 8:1;O 558789 488404 494663 436553 514875 519632 812470 464694 511496 522197 491070 497725 514979 505510 521521 670810 518469 572371 630346 187436 598087 591688 543045 564541 621692 574140 611998 612317 607767 598449 609674 MG 18:2 48355 62358 101401 69925 75289 89366 41396 51452 62613 96075 57876 66556 49196 44372 67370 62300 56531 69924 77636 69558 65908 72247 69416 92882 42955 106350 76988 66900 54617 107494 87412 DG 33:3 116898 157118 169407 269709 128744 124217 181643 84638 121038 157103 178857 215362 189156 107033 140909 131422 96676 35616 139804 84715 64531 114347 64078 64997 67816 86761 46252 31746 118423 121222 133797 FA 18:2 103267 171834 147806 162817 190253 134966 118804 127662 217346 131289 203289 208504 159079 131369 152488 258185 142274 42709 138043 82479 49889 104881 112188 64582 65133 91472 51986 48670 86031 139499 137688 linoleoyl dopamine 89555 57809 62108 80959 87164 61400 64356 78382 68970 77491 35611 37364 54577 53401 64828 65383 67353 56968 74913 49543 56604 61478 48624 52465 44468 60221 40812 44233 66285 63754 68178 MG 18:1 45698 46164 129825 72650 69894 85189 38771 50450 46984 102625 59202 69830 58421 40511 67563 79406 68323 60591 64367 56088 63809 61411 59217 102342 41925 117884 58589 69580 50372 79391 72447 DG 27:0 491079 822502 668417 649760 731269 497769 550608 674656 944352 572069 1112180 907002 857840 650863 818948 792360 453026 204320 733197 336979 368280 640585 489948 389507 324763 392070 259013 246894 378464 820332 483050 MG 0:0 52760 70147 77130 100112 62995 60243 82194 51522 69186 69876 89345 110954 81662 49537 58621 127774 63451 13959 53078 28528 18880 37400 24406 23952 17830 35374 17027 14038 31138 33401 79824 TG 31:0 64256 106110 91440 112814 132922 124732 109653 109251 163107 122765 132036 179769 88719 85138 161447 158443 82037 25569 92398 44184 23813 72901 77529 37236 40207 51610 27312 34060 54820 100962 77338 LPC 16:0 1225200 1291155 1007354 1096904 1055350 1037873 697201 1212445 1549929 1347556 619542 730687 1130407 1053745 959422 1155407 1048011 959709 1034007 629520 941243 933257 844755 647946 681177 728683 663579 671665 997130 936682 833843 LPC 14:0 392871 379964 944989 591876 640552 810655 336842 666062 358386 337161 566754 573937 310089 345189 338813 415089 299129 1596581 755035 347060 868304 521178 337937 1064111 687808 1413012 1346309 653826 704302 909795 470671 LPC 16:1 76840 50339 128679 64969 121395 190621 50415 79276 54999 53707 59755 64303 74659 53547 62540 75214 61405 123241 159118 65496 83957 69378 96029 241498 66872 296466 155774 132080 79435 115026 81585 LPC 18:3 86313 88996 220954 140717 128434 195946 63734 137790 94859 158869 79159 107070 65832 68650 132274 84162 63293 217793 189349 173893 129037 199569 160308 248803 96731 307991 165357 131780 147965 315822 170885 LPC 15:0 44989 55100 94257 58803 95190 65398 37216 61601 59529 48388 63147 48262 46470 36132 44844 45347 46429 172188 84970 40404 85895 87491 60341 131274 52598 127036 105873 68959 87461 89846 71998 LPC 18:2 4966174 4723873 9014342 5895024 7542040 5537355 3240301 4744219 6151948 7336860 3412017 4968474 4597896 3924543 5593873 6109636 6033419 5982109 5822806 5213859 3877966 6323490 6108371 7436722 3822528 6535386 5581629 3678929 4967523 7360655 7221984 LPE 18:0 383896 459041 686168 419356 757215 486597 288396 504528 496915 422479 464231 365139 388618 287121 341720 390789 356714 1259596 724472 335193 617023 690487 511372 1022530 398421 1038785 810375 504395 657459 726094 555087 PC 20:4 1682454 844112 1884462 1088653 1526336 1361251 814343 1424497 1209286 1340809 572935 824593 1128886 991545 1369099 1565841 1753711 1576357 1232574 503366 993792 1029764 1448799 1611868 751501 1331901 1024875 895625 1078774 979318 863512 LPC 22:5 387362 153242 542914 212911 375025 328131 137363 231552 348592 357827 84595 178060 275875 241689 266995 388617 399556 357358 287917 153602 126623 342186 418385 454672 173579 309922 372428 194908 298334 234541 226151 PC 20:3 1466275 541390 2420475 1439386 1587731 2281796 1112389 1149084 1239842 1784856 1216196 1357664 1273734 1056557 1443828 2336245 1609662 1370210 1543516 733202 1239190 1177571 1232948 1965173 980486 1681448 1804583 1468778 1249111 1202062 886656 LPC 17:0 173834 162020 331852 158679 254680 176550 107122 210529 236477 198016 140616 151012 183582 132988 156732 177131 182384 425702 272563 158750 262637 377424 211854 328936 178228 258558 263496 141840 266176 279755 218734 PC 22:4 203809 101187 250542 131741 168776 189886 78833 126816 167463 191572 68337 96428 135216 99261 158107 201699 189929 174326 159360 93709 89119 136236 234216 228015 86285 206324 140923 123983 131352 154294 162376 PC 20:2 282762 242384 516471 255172 399142 290734 136051 242525 316724 331128 212066 208434 236248 211753 232076 337848 274861 329147 337424 190606 267095 259909 335376 395674 186643 309079 309580 212868 228874 342324 316705 LPC 18:0 5025844 4086169 5373237 3666417 4400879 4817146 3056386 4888014 4302008 5237154 2185348 3247714 3962891 3298942 3671296 4680069 4188938 5572763 5987148 3304394 3796162 5727510 4774649 4949677 3084480 5115963 3677531 3456641 4879120 5256739 5137057 PC O-20:1 215746 220800 224775 150683 236177 165631 104025 174020 205310 260972 126577 131083 162525 140295 163907 234022 204087 206869 292033 153921 186054 213275 247406 228102 153454 201122 163055 124802 186819 235662 251058 PC O-18:1 159485 117704 154181 132416 159472 113992 82142 220997 175533 162593 73151 78401 145616 126582 113185 162229 183450 98549 128758 86488 71691 179889 164185 108353 78260 74669 84393 45818 113157 107397 145049 PC O-19:0 73011 56181 82332 66540 77087 61067 48875 82034 78972 89396 40838 47812 72175 55972 63729 73530 73386 115124 107196 73427 66830 131657 98229 101218 67006 115641 70356 54354 124659 124801 98114 LPC 20:0 226144 171832 232277 189595 228434 204352 165442 244536 233415 306653 138107 193712 212911 187432 198493 257452 227143 241707 494773 214876 149815 311373 316526 261652 187922 281891 172677 176231 265726 326478 297679 LPE 18:2 341528 502171 844773 525548 612463 722596 311146 297620 481177 805156 516126 591119 387329 263629 463803 490547 442865 599823 705792 580686 515054 563044 540776 781668 329662 980205 697463 468956 422841 1018353 736500 LPE 16:0 208229 225122 242263 198104 294964 310980 108023 211777 202668 186410 275283 176680 182316 200717 160729 266761 234281 355356 289650 187075 211436 261184 333531 407286 194590 475188 282570 302029 220028 306008 302069 PE-Cer 33:1;O2 230168 297931 334879 363649 270509 261604 287573 360789 268888 292905 348684 324569 222157 327444 268400 354940 222034 309616 265545 170162 342881 357183 340209 438501 345572 655530 227818 352485 416417 448712 230487 PS O-18:0/0:0* 95106 79794 106088 100157 105450 105485 56997 86562 102615 105392 76522 73556 110963 54102 89239 95199 96516 134136 123471 69147 59513 52495 117554 132956 70225 121642 86320 108746 104575 110746 87286 oxo-octadecanoic acid 69846 143541 109287 115163 123405 102999 73638 95376 172981 95331 128077 134562 108764 86340 134020 161360 95071 28163 111247 54052 32284 81410 78527 41765 53046 56030 33961 33547 58755 117475 90279 Hydroxy-gama-tocopherone 65942 113561 94641 103439 103868 82481 96823 93677 170330 83288 143575 140369 130612 95358 141417 144156 103986 41996 124580 48375 63073 105985 93467 59844 62802 72748 47848 52440 79138 105387 77586 Cholesteryl- glucoside 54899 65750 76055 74743 72092 50346 72866 58786 111991 58589 81701 87780 84580 64230 65607 103117 63904 24229 82944 30991 32448 67208 63051 39422 32099 49064 28238 33615 36900 72057 54139 TetraHCA 105621 68567 102875 87483 107221 75472 69370 115383 93186 95225 42255 42129 73418 78709 82840 87550 108766 73889 98693 60924 52384 108184 88949 68968 52260 60326 46379 36789 84288 78587 88046 acetoxy-methylcholestan-tetrol 64291 72809 70965 63295 101025 69301 60519 51365 139122 50844 94721 83796 77106 54274 54436 127314 68435 18268 69282 38631 34484 66869 50770 53008 35070 49598 30333 34615 33940 52007 85577 Campesteryl ester 663485 739320 894444 836900 761195 805438 700027 1004215 650614 785636 774867 835752 688558 799527 589582 875000 649986 928529 709675 465452 853720 775489 912534 1115336 804827 1214541 707455 827383 894439 853013 649789 TG(54:6) 15528020 12923742 7864800 7365463 10080664 18470249 12648759 10614745 9970336 17336246 12486452 11106622 13827336 7530230 13467200 10039160 10670726 12660182 18680164 19100053 13068078 16687455 8683295 7548815 9819191 12755710 15509833 12554109 12328206 15750876 10998886 TG(52:4) 15898766 13720136 9836670 6796343 10160284 18761455 12461473 11940383 11761005 14526205 13175986 11211300 16739833 7287579 11511589 9337929 10309743 13735436 21865206 17958014 16447502 16476990 8348143 6640088 12808890 14321146 16873548 13113661 13595787 15996990 13728189 TG(54:3) 10680470 7181710 12919825 5765941 9481854 15677959 9474390 8088854 6812566 13852654 7091955 11321567 11793143 4602064 9991564 9524739 10460236 8713186 17899376 12401594 10804805 12646925 3302325 6640757 7152204 10683204 10152937 10083702 9317784 9616977 8976756 TG(50:2) 8525024 8573399 16721285 4665563 11309506 18601814 6236180 12799139 7404015 4874177 10295965 9443850 11700880 5786042 4646495 9597620 8703070 18326162 16826486 10896649 15226060 9949165 4498067 13729629 9921498 24085497 18841906 19701728 15540459 14933363 11413845 TG(50:1) 5906434 5680844 15606893 4661102 8395096 13993198 4728917 11245546 6001711 4303080 7304499 8105113 11197817 4732595 3673865 6332626 8291293 15364855 10197907 7557126 10485766 6751442 2399169 11200884 6636516 19013378 13739426 15688971 10872229 10638289 8314882 TG(56:7) 4721638 3822794 2579363 2667590 3198110 7318911 5263724 3316345 2857411 8725984 4041484 3860288 3829750 2946398 6315672 3620000 3664813 3768124 6492977 7765131 5304371 6122806 2632260 2411413 3203328 3767795 5020170 3713180 3991464 5179719 3199819 TG(48:1) 1187404 1075933 6508267 1096560 1961201 5176367 1183889 4902309 985477 583610 2132908 2257602 1632853 997528 815463 1974719 1317650 8304157 3234079 2744842 4556583 1646900 666671 4676424 2784149 10929088 7323828 6839724 4596363 5064113 2118862 TG(56:6) 3872354 2905647 2497497 2533098 2896311 5180734 3963572 2837336 2383450 5853843 3202854 3467919 3242131 2232185 4870702 3741687 3612428 3091977 4815534 5178539 3819676 4674738 1898350 2251720 2374198 3482272 3993872 3509619 3347426 3611470 2516120 TG(50:3) 4403738 4063456 6221371 1810616 4592817 9254302 3022091 5577265 3056556 2252608 5311939 4247449 4808405 2204606 2439218 4466025 3129882 8724989 10470294 6927658 8471496 5175030 2289039 4999898 5425321 12408418 10418889 8919180 7436510 7918106 5356175 TG(56:8) 2384253 2290547 1013186 1275555 1363873 4165569 2919997 1678707 1502943 5505601 2098047 1721059 2161223 1520455 3320145 1644712 1429805 1820320 3947847 5515777 2883734 3442267 1511441 1200848 1708829 1956099 2877747 1607825 2146544 3492230 1539410 TG(48:2) 1044397 968384 4132627 686733 1407932 3906285 962553 3270509 794006 565837 1731063 1618940 1286798 675054 721097 1678734 942471 5780539 3285826 2845465 3743398 1470547 598110 2853189 2526304 8901388 5689367 4537532 3485025 4359144 1771987 TG(59:7) 3031548 2343808 1684157 1311469 1765992 4418762 2517550 2526601 1664803 3001351 2612728 2135247 2807070 1394670 2448334 2386439 1901885 3507381 4700312 4218405 3301992 3579297 1729603 2169661 2207112 4470120 3890310 3776435 3113445 3968186 2099234 TG(52:5) 2787355 2153541 1625078 1074585 1433147 4503476 2387815 2470751 1592534 2883988 2298025 1804660 3064877 1156443 2114306 2030462 1555413 3159787 6246325 4824391 3845860 3428040 1372432 1789674 2386806 4511560 3654415 3405349 2912152 3939735 2120938 TG(52:1) 1884370 1202564 6954420 1330216 2142201 5017071 1750336 3864703 1198485 1282383 1145201 2854348 3112066 1331256 1304776 2000389 1820569 4306076 3008007 2440052 3319066 2268220 471731 2268943 1852139 5859207 3401592 4531379 2906922 3217047 1942700 PC(18:2) 1844955 1770465 4110249 2310919 3132082 2030851 1292169 1671478 2209050 2962509 1247010 1832187 1762888 1340865 2153599 2649859 2093834 2241156 2122255 3128664 1740756 2422644 2177119 3037664 1597471 2602008 2374614 1145299 1818654 2891209 2910824 TG(51:2) 960363 674628 3247544 613900 1233949 1814766 772718 1688625 760972 526946 870837 1011879 1123712 556691 567894 919357 799559 2309533 1981738 1278671 2237737 1506129 421709 1618802 1085753 3913569 2081904 2575710 1742323 1630272 1184432 TG(54:2) 1870212 1160592 4769387 1305749 1994041 3596510 1930641 2227400 1129924 2211292 1198242 2468394 2716004 1025717 1801185 1968565 1818661 2252936 3657502 2425640 2544752 2206278 475234 1329139 1555381 3075521 2106485 2560563 1982431 2065027 1600940 TG(50:4) 987717 851786 1119647 452090 780428 2052745 839252 1365528 582248 785266 1249313 951185 1010584 422430 766202 1109281 603062 1997230 2866794 2600959 2106443 1305938 521121 1069691 1391373 2967786 2436862 1980483 1682329 2234034 1060986 TG(56:4) 1081445 779149 922808 721160 906573 1416198 1064208 824772 681701 1485372 1028687 1062917 955899 625116 1268477 1065855 1057060 867944 1544636 1441260 1082929 1255669 423446 612762 683649 981040 1156027 1009723 950004 1012741 765055 TG(56:9) 564512 439947 253939 324254 248546 1082006 752699 460511 308913 1367519 463246 377021 560075 371967 870014 457087 345240 481945 1240899 1611255 746870 824035 431742 382396 447203 747189 714748 566034 558070 1005329 354791 TG(48:3) 387544 385991 1027925 258605 435291 1163225 377642 984439 271760 256566 555977 538527 438879 244551 341991 621627 306363 1545654 1260110 1250249 1227996 583884 252466 733306 1103452 2241221 1530759 1213214 1067811 1420264 602460 TG(54:4) 987930 675774 2071454 607763 1143860 1755236 800595 1350297 673349 531349 888827 985164 1006831 637642 629675 1103521 1023617 2085963 1729186 1096087 1648197 1456459 406128 1491568 854201 3105654 1894159 2463147 1538696 1472993 948456 TG(54:7) 462451 319052 201076 224078 192029 788500 544179 353985 252332 1075332 359779 288794 454182 221060 615192 308070 218515 370522 1016679 1455905 557300 638447 298550 241174 371422 527794 494832 373768 407739 817780 289669 PC(O-34:2) 933064 1295773 1019844 1083805 866778 807470 1051084 1047795 1011049 1044995 1170308 1026775 1515681 1251161 875855 957032 578303 427479 523783 581373 591463 699001 503231 469004 409921 623119 489444 362378 874993 526359 559944 PC(18:0) 1728007 1464940 1789294 1239476 1453208 1572723 1141547 1618602 1346418 1753223 801427 1060989 1347705 1065265 1219672 1677744 1244976 1808986 1954754 1721087 1592054 1910908 1520158 1643522 1174236 1804110 1547596 1044213 1585344 1645652 1718530 TG(49:2) 354377 319048 941662 271484 428395 584678 297553 732359 327004 216847 415867 369982 406986 270103 243871 364823 295443 1057415 639126 660546 899946 520796 234487 684399 483244 1700098 871434 980357 747725 821200 459833 TG(53:3) 1083443 631600 1685313 523831 917823 1258151 832271 1164626 713167 718599 726917 875869 1065524 443257 671744 656636 709196 1268785 1760769 1246810 1667280 1585600 372520 724431 825830 1481915 1495102 1175133 1184572 1170368 910428 TG(50:0) 323535 338665 2134904 356674 445040 992596 327264 1097029 286788 225276 302501 634619 622820 396640 301058 486894 380386 1330650 570431 687090 812521 505471 149318 666050 514279 1861048 1022613 1295879 818093 847082 481203 TG(46:2) 213320 221130 650153 173087 212432 584301 190302 556956 171291 154337 271788 312219 237012 160671 164898 316183 172486 868874 445096 676308 557325 260600 150175 489893 609079 1606782 768603 608072 503150 762744 326176 PC(18:1) 1004155 892697 1901846 1028947 1382958 1373789 615246 843357 1004137 1408546 673460 948549 940998 769000 1038557 1439557 1111999 1165449 1261594 1178929 984820 1139788 1020294 1637118 801182 1507782 1268921 890103 907891 1250520 1247859 TG(51:3) 660953 519986 1198476 373052 696839 954816 496747 877393 538242 407158 650504 563142 722772 341998 399262 514775 453506 1219627 1254493 1065323 1347219 1031915 318690 708696 712254 1655054 1261732 1184692 962387 1080467 769348 PE(O-36:5) 564077 447591 473824 787327 572919 533376 809239 611447 419507 553010 232889 314072 584347 588275 513511 653337 452176 256012 374394 333857 406277 256917 302228 354039 291966 514689 247094 346438 512329 290935 397702 PE(O-38:5) 1084854 1003073 1083019 1363559 1129060 1010308 1322910 1598773 900203 1117974 613921 531604 1124828 1429986 1116934 1473926 1065849 587458 764700 673830 851479 890161 1043861 771921 635286 735790 602067 464189 999406 627196 890460 PE(O-38:6) 532949 507104 503736 638578 529368 495973 703867 617707 466789 540639 296324 319679 638541 662137 559221 770981 486587 254756 329790 349192 355320 256641 329583 309545 294765 419335 258721 283415 454449 280388 370160 PC(O-34:3) 854251 954316 1038724 1091219 1035596 704308 815503 1349204 810707 899882 1266223 931730 1457578 1292703 872373 1109838 685379 450335 774487 981077 611047 1147563 952095 960157 778918 957801 868874 574319 814107 807264 1103059 PC(O-36:3) 419577 539348 481694 510752 381127 399331 454452 495570 446810 493454 516661 429033 628330 633957 443262 527200 315570 236903 305165 296007 297871 299996 300051 274646 264512 289670 226964 214280 354768 316507 281059 LPC(20:4) 567814 312585 635099 374484 503271 378470 274960 449742 376879 464027 197580 283425 391687 322971 446633 601857 520734 487337 370015 271446 426526 337549 435907 456485 299303 400494 376879 241403 347513 301982 315802 PC(38:6) 746556 680303 890819 861884 670152 774821 698931 1023820 647469 720800 640967 743624 843116 740451 864192 1247479 675530 767534 810055 689821 802285 696261 720907 1239031 689219 1200790 907947 668851 823756 783738 709167 PC(O-36:5) 1522265 1245077 1430213 1871081 1471802 1310231 1529650 2087457 1381273 1597217 895899 1042181 1953829 1811636 1533704 2109184 1503690 754148 862044 825062 821597 1090513 1183422 1135877 845270 1004088 858781 771765 1174717 1054030 997077 SM(36:1;O2) 1127579 1232732 1030607 1046740 1685457 965603 1552773 1516533 1239659 1452435 1068593 1168439 1309279 1300993 1020084 1284145 1179903 843270 675640 730313 975650 1060222 1118191 1007262 666048 977263 1111043 756257 997052 859516 929041 PC(O-36:4) 2683515 2625294 2051999 2945157 2066692 2244939 2396610 2915391 3020188 2734942 1430009 1547499 2974441 3357540 2522775 3981431 2686279 1338420 1663542 1353702 1835653 1400692 1625708 1290719 1341877 1515883 1164902 1219547 2145850 1538118 1153716 PC(O-38:5) 1573539 1683896 1232502 1716996 1293245 1423985 1446356 1715157 1723893 1705788 809757 1002184 1777802 2216462 1514748 2451668 1533142 808351 1072458 894059 1135091 867063 1016460 834440 814462 835902 709747 727773 1211569 925722 666538 PC(36:1) 3262289 2983830 4598153 3829375 2962890 5970606 3410784 3642193 2081953 4158922 4093252 4421475 3962315 4412688 3432654 4447514 3024822 3579302 5337571 3157148 3750579 3894682 3271481 5852752 2623018 7380648 4167459 6539283 4413668 4330219 3125360 TG(51:4) 228049 198921 270016 132264 194200 303635 187618 299828 177307 179792 225557 183336 246336 129878 160431 173304 143700 431724 441171 457256 460837 366794 129162 245020 242849 577142 404638 396057 319086 423404 237448 SM(42:2;O2) 4977133 4820257 4328620 5079113 6620848 4840845 5794682 5826977 4683273 6857786 5186475 4322589 5561050 6349659 4392806 6101816 5288531 3612617 3544723 3329524 5725100 4685163 7306660 4660894 4229200 4325481 4345952 3669555 4406320 3832804 4466377 TG(48:0) 656745 744796 2563965 786769 842279 1847721 701961 1840223 675267 593939 868764 1196473 1332267 786080 670507 901624 1028332 2760453 1034280 1308662 1499257 921236 500503 1695241 1054085 4067540 2190215 2568831 1587047 1815142 1182210 TG(52:6) 320831 216876 248074 163750 164446 628774 344442 404651 165092 357545 274638 238624 356834 161029 308972 338927 186870 522326 890882 607813 612858 444158 185829 313621 358118 839891 546267 559691 474859 535584 250101 TG(50:6) 98764 109078 173344 76110 87163 279946 110156 206621 70484 102891 120099 128672 107958 71923 120319 163084 76498 297919 260904 398986 247790 160732 82971 171629 269513 482199 301538 266311 231961 369252 135681 TG(51:1) 178390 129919 757622 155955 247320 389853 177624 454777 165853 117109 171085 201600 263412 128554 124256 155261 162306 577462 319649 285684 458427 277198 83703 396869 183150 967943 468043 630857 368435 409983 227766 TG(50:5) 148096 118103 237797 109985 118857 415270 188092 301849 97725 172877 182128 166331 182026 99570 166382 224232 107617 455374 506855 475623 427295 239088 100458 253478 267212 710730 407060 424218 342788 451386 171446 TG(53:2) 612042 347910 1880194 363686 693189 923373 509774 847802 438539 371019 455458 655059 678778 275673 403382 481123 535197 979752 1076779 747389 1144133 1049645 190766 624510 555409 1217744 957559 970638 871894 759341 650688 TG(48:4) 93671 101600 176767 67488 85794 266422 109141 224816 67858 94738 119229 124992 104109 65835 108631 143624 68911 318422 275930 374738 254742 147367 76032 172484 290493 525582 280400 268474 222255 333568 134506 PC(34:3) 301769 415382 446953 426484 365398 543704 318925 519122 303087 327417 612897 468209 299539 347597 313425 363703 204667 611857 500672 533847 611884 549668 430144 656506 413854 816685 659242 420164 493977 863221 487564 TG(49:1) 340398 307966 1209905 283855 463109 631479 292137 848170 324987 223843 393780 371218 436050 276073 234275 347247 336035 1233051 571424 478537 814231 450195 222141 874375 414532 2022725 864053 1234803 692975 809091 432747 PC(32:1) 605913 671279 1181577 777030 1056237 2099691 571992 801851 497414 519789 1393514 993533 608124 1072427 624058 1148214 592143 1448553 1616601 639976 1331055 755916 851532 2669124 727979 3774051 2217658 2057663 1065424 1393965 881296 TG(44:1) 116195 113715 367318 105014 97052 250068 108725 302049 104485 87124 123490 174323 130661 107802 98028 142535 117092 458833 150514 278781 280657 120841 92978 270323 236711 1003592 309002 323454 211118 338941 151440 TG(46:0) 261540 267043 950789 289512 307043 682847 272279 916839 247282 209967 352904 425158 340708 275108 251136 343435 312106 1550714 376396 627581 715206 309779 239734 772067 516022 1968598 1168822 980292 661126 925895 399876 TG(44:0) 126351 150098 341675 130895 135484 235707 137428 343437 139944 116027 146008 183260 168115 122429 126997 159819 142158 515925 167928 304073 276078 144444 105014 266485 320922 826394 391525 293332 228520 347406 198034 TG(46:1) 334067 349575 1409546 301619 404749 1097367 332347 1104493 282413 229709 474879 560799 414632 280805 284672 515071 331788 1937763 697642 866271 1047072 429153 244239 1053738 1038644 3584745 1610365 1395711 960262 1294597 561321 20:4 Cholesteryl ester 3416683 2466606 2521478 2489095 2919622 2801699 3573047 4528262 2218241 3654625 1863060 2398179 3717703 3471740 2933390 4261011 3749013 2108172 1977249 1198480 3064565 2086493 4136621 2591250 2275191 2134238 1967470 1489315 2365210 1574003 1787180 L-Alanine 141930.5141 4389861.671 6056746.189 78333.40607 119502.9881 243143.9664 87519.90186 4047295.856 5055813.533 5611491.872 5925657.046 6792763.862 328084.1553 4904251.561 362942.7618 231767.3567 7710394.576 5230629.722 157263.5696 288046.9361 302492.3856 387333.0836 222385.7125 291623.2096 104589.4209 896459.2878 3479198.698 167391.1494 4473807.302 146649.9929 546721.3616 L-Hydroxyproline 29742.36556 49274.81837 153192.0513 61214.13894 45076.4486 21755.44215 0 25828.66382 41754.7932 19692.83797 34274.66399 61642.66431 24465 93263.31054 32768.47055 32882.27197 35093.84134 16330.08191 30209.16486 16298.26286 8060.29289 28242.91725 18649.52615 25397.28547 23599.14915 98785.6504 44457.98334 30071.75833 28923.46077 38379.55049 20529.58014 heptanoic acid 10987.10708 15295.93604 13409.27608 14192.12977 15561.14697 12291.47436 9636.209543 17118.9254 14822.07501 11799.67403 15342.64514 11700.55418 13168.93533 15490.96542 13773.76893 12516.2938 17899.29872 14826.33329 12929.31373 11423.12158 14440.65457 14077.08013 13588.69901 13119.44112 11356.95281 12857.81113 13807.97603 13666.14722 11901.05487 11942.03407 14914.32515 L-valine 1992141.978 6510854.826 10768366.89 2023581.313 2472232.795 5430589.39 2153885.574 3992688.68 10228262.02 5936773.235 5766815.109 7068426.37 5770875.683 7701406.793 4761799.694 4000242.937 8337711.989 4924965.789 2349687.648 4805846.164 4470812.301 7721038.398 4818323.439 6020902.04 2184738.812 9795547.711 4775619.648 3362178.425 5224181.316 1705561.278 4874333.05 1-octen-3-ol 6319.426503 4451.595694 12638.3922 7044.399423 8045.86792 12013.70664 5847.985466 7038.106278 5748.296111 6621.339001 9781.266116 7417.132749 16600.63317 8276.398709 9096.263291 7725 12263.6043 5545.337372 7454.311998 9858.880644 11203.53388 16075.47376 11738.16016 13095.05529 6255.268919 13612.36142 12067.67451 8526.023956 6753.03643 5635.617484 12056.18609 L-Leucine 1443657.01 2990763.144 4322913.992 1347220.906 1552854.025 2927733.3 1757097.026 1965937.129 4409353.074 2131695.221 2379097.817 2888207.32 2864280.472 2927545.802 2653310.98 2118921.74 3528370.659 2240782.98 1501441.593 1803465.44 2350654.182 3682328.675 2460354.166 2221579.776 1507866.946 3707635.863 2444605.109 2326828.554 2246595.245 1272417.561 2426184.697 L-Isoleucine 720926.0506 1581438.656 2769608.948 771312.6284 967309.2927 1642229.28 903391.5553 952401.8998 2414259.456 995607.9383 1215796.554 1593928.719 1619194.095 1525953.073 1438452.829 1250884.627 1908910.708 1475615.116 829695.1035 1022351.211 1272834.028 1993379.576 1443105.626 1345060.519 780152.85 2079168.048 1302061.884 968558.1518 1206741.173 686753.1724 1353576.419 L-Methionine 73987.20949 231121.3601 204067.6939 49860.64206 62058.45204 150388.4246 99824.34384 114834.6107 258980.0694 130305.2299 194673.0494 210102.3489 141596.9345 263876.8193 166574.0143 150672.9184 213623.9803 144600.4656 75863.33279 99620.86284 147458.4386 174126.667 178521.7748 137174.7505 55131.61781 243815.8252 135194.2583 103970.4992 121875.766 75126.06697 235027.2207 Triethanolamine 25266.93834 10914.46549 18449.69581 20486.24749 15214.61235 13254.14418 13779.50741 12960.63968 12557.36973 19482.7815 23329.04952 9864.787661 18837.6986 20351.9316 26376.26 15732.88543 47811.29549 23130.03514 19032.09522 19713.24629 30780.71385 23251.65117 17521.29436 25894.75099 25083.35488 18908.58392 18091.51176 20841.49414 18248.07387 27074.12019 24041.24049 2-Palmitoylglycerol 47674.44493 47118.877 56865.33607 21852.84432 22685.31714 21838.96813 25419.66533 44589.11884 50695.054 48783.9663 44711.43908 51450.96512 14091.2896 38604.34727 12903.02001 20874.91677 53065.40257 52442.04883 25521.79968 15444.15263 29610.59788 35811.22743 38415.46696 26614.84804 17732.80096 15524.91899 35921.52846 49847.21838 56203.53139 22184.0178 18093.9233 Pipecolic acid 60559.67831 93262.47313 104591.3097 65974.19942 68531.30997 85685.19448 56668.35671 69975.00338 112757.007 64584.04713 113607.3224 78521.46303 76783.7231 95453.69779 85603.19105 89400.29659 91119.66742 75113.44943 75615.69059 82047.26246 101828.3994 90822.50806 86076.92763 80493.286 97493.57171 129006.9744 67373.24775 64966.37005 77508.87087 60529.88554 99911.36626 1 monostearin 1489935.909 877827.9302 1442098.435 366056.2784 296667.4467 261153.9324 724017.2967 897077.9271 1470475.718 1892762.439 1221206.087 1715078.127 121526.4052 830064.5838 98296.28387 432486.8544 1068502.464 1329543.91 315598.9556 215194.7455 517777.143 760325.0187 1173474.483 544282.3471 108997.9863 343146.2445 1163632.089 1005386.745 1439906.154 348111.0024 214797.4947 Linoleic acid 131093.6405 216902.2606 234156.0768 112671.8294 118954.7168 118588.0792 205656.7219 135727 138178.9472 179573.1787 173147.2562 185999.5194 176654.017 198036.3285 112492.0645 111930.6828 359033.8176 143832.9113 137326.6761 138839.7206 107136.8348 81467.08546 427932.1375 76821.69989 78543.67927 70084.8839 117440.6589 63924.80906 86341.19324 115690.2154 98552.49361 L-Tyrosine 733525.5842 1698111.97 2303516.456 476356.1726 436504.3841 940502.5146 1009510.771 1663054.076 2130672.142 1465134.578 1157728.726 1710214.091 575967.3523 2061102.296 665511.7157 817742.5511 1662597.251 1636268.143 826067.4871 616893.9141 759467.1878 1348346.338 1348900.112 933710.4282 491293.609 760171.053 1325847.317 1039510.008 1617532.343 563765.6433 837698.5703 3-Indolepropionicacid 25512.6809 24714.87455 37140.91747 14650.5183 26053.37942 14310.52008 32616.12894 44729.66923 13733.97141 23313.03718 18877.32208 11484.98699 8941.876366 9829.599737 20759.4457 12111.36505 28249.44331 30645.18753 36550.4528 74871.16375 10833.45738 41768.6275 20763.81222 47791.11231 24949.92469 68844.72757 207109.3115 227180.4326 46124.37197 49436.36801 26767.2578 methyl-beta-D-galactopyranoside 15935.49589 17057.97265 88446.84845 0 12812.88484 17388.93222 194982.0789 0 43573.8984 45662.09968 27824.69891 55895.5376 34952.94547 127889.1557 21939 17965.04303 12072.18252 11674.22407 36194.68948 21897.66577 94949.98244 20523.05574 0 0 65960.55862 46486.82389 17543.31224 0 6432.312233 7140.930478 11222.05782 benzoic acid 95456.64428 83925.33385 76228.6829 103125.3036 91526.13781 88446.49405 87698.46977 94646.24672 70146.47896 85177.2682 86385.64479 84670.52036 79678.42828 80292.4301 79374.18216 96670.65144 76511.52739 74521.86696 92711.1502 77105.74873 88018.51259 81824.01943 68543.39028 69872.03333 97700.15046 77385.16151 77180.34028 71756.04903 76303.01507 86340.2809 83401.45812 L-Tryptophan 286888.0354 1643342.417 2226216.309 155381.7003 174310.3413 249203.823 339328.9507 901705.2047 2493914.128 1642834.601 1255313.802 1359192.192 132396.2811 1637807.396 128767.8356 247577.0919 2765663.818 2236015.372 181872.8402 196310.0133 235722.7919 922322.2301 1581554.793 655733.0498 121419.4798 296802.8207 1576936.403 392166.7904 1470360.412 196395.1959 243016.2778 L-Phenylalanine 536768.4034 1201662.784 1155872.267 437053.7179 387931.9609 962213.0308 580696.4176 775596.3134 1581708.053 1074083.919 1046573.508 1082990.501 950861.7469 1305757.065 958896.8401 788312.8313 1664263.336 835353.4 568069.0316 625951.6344 1055784.977 1001732.863 908182.3611 776046.5857 549590.3018 877336.2975 1042642.304 779018.0262 806416.4197 433635.9719 972556.8659 D-malic acid 132897.1115 65521.60576 210601.5812 83773.93975 62274.61386 68489.91553 153096.6132 97728.56557 107374.901 66601.57043 124404.6797 147401.3386 112549 189987.3694 84108.02084 58206.16388 121579.22 127906.3716 98532.62702 97849.81696 78934.36297 119471.2974 107693.5304 109604.404 80714.31175 151888.5724 142953.8197 101642.69 113482.1011 132585.2452 72799.03996 2-ethylhexanoic acid 26524.05605 32301.49667 27573.08413 31292.74778 29179.70274 25301.08895 20199.98666 34000.239 28396.5306 24160.10475 29513.58637 27655.70291 25529.35243 20872.15526 22219.79991 21195.81796 18873.58553 25837.27563 23141.26671 17205.73119 20740.33897 26941.1374 20056.28977 19349.97206 23328.26766 16956.54613 22853.38303 17648.51556 22580.11751 19390.50456 20369 4-Hydroxyphenyllactic acid 31193.12172 41085.07293 69319.30495 36786.71606 31038.72472 44717 75124.87162 67083.35595 42758.1844 41846.92132 28080.64492 61608.45104 34574.34323 62918.69544 50637.01277 46579.08678 39950.2023 74536.49216 65891.2948 40602.00782 77725.31423 48506.2319 45364.68634 66578.02442 48875.62902 64631.20116 66873.94625 76986.81291 72769.70387 56346.92807 52699.92588 Heptadecanoic acid 19165.5377 21580.424 69889.76925 23802.46132 26320.80901 15965.89587 29092.62649 21309 20828.48167 16042.39496 30290.37628 31732.23675 26856.09803 29967.08524 13948.18107 14499.10514 40134.9959 26334.84854 15270.92765 19664.70681 17596.92105 13987.47692 45673.74524 19235.4894 14507.23654 19236.30438 28924.39818 14128.83261 15925.03606 20633.6807 13347.75862 palmitic acid 1069167.426 1679965.339 3307979.613 1435112.939 2072181.428 1254594.139 1425344 1335538.351 1397265.038 1040912.308 2122185.872 1906085.826 2137998.124 1731775.186 1269911.811 1357640.015 3165359.185 1733837.162 1352949.392 1250057.706 1308002.053 799695.9914 3506854.186 1103385.837 1090791.872 1305400.816 1115983.61 721887.4662 906709.0173 1378448.936 1245703.529 Iminodiacetic Acid 842639.7622 495495.9498 608043.7304 426325.0089 483666.4528 574623.2775 563981.5093 513996.3285 530082.7226 388198.2074 562688.4184 544989.6313 545513.51 317101.0577 399228.8283 584994.2611 370005.4209 467882.4197 579313 404754.1419 551626.8369 704238.0734 938788.0766 609252.3619 436630.9687 447128.8931 661961.46 781072.7688 612247.8869 490531.7508 432852.2668 myristic acid 54232.38526 82506.6714 199907.0992 57124.94495 51012.99329 39257.11579 66694.17496 55384.0251 47938.91479 25621.98884 101332.2402 86079.08486 62674.0633 96771.28857 44337.97848 66604.46798 110969.5796 63059.10457 60380.51251 55751.15935 60605.19668 50545.06217 156045.3692 61809 49669.96698 62617.21337 89650.70773 38767.80662 35247.48385 54296.29794 43150.85122 Fumaric acid /2-Butenedioic acid 50080.40197 31505.44951 50528.14487 33164.61143 28830.35684 41358.28196 42252.97045 33885.38934 35822.90225 27018.81821 38508.05435 33127.38833 42517.43717 36453.24797 41952.49718 30215.44983 35112.65784 36365 31881.19656 31166.0722 24736.83732 38251.15584 45952.07502 41739.39497 27530.84692 37000.19222 45412.75366 39237.22195 35836.24676 34154.58687 32262.14959 Serine 467818.9821 914617.6399 1322258.833 533547.5731 635467.6355 748609.7958 414734.8549 764325.2487 1475485.468 924043.5002 1248477.727 768857.2003 958134.5594 1454078.502 1026946.371 973998.8688 1298668.412 775831.6233 632113.7187 733621.5326 565041.0094 1259429.448 1189413.911 759147.2905 595640.8243 739389.3066 777922.8012 582633.8854 688378.2397 538275.1192 1062263.871 elaidic acid 461932.3817 897232.9229 1670770.124 352471.5077 478656.4775 442659.5493 496928.7955 376350.1791 473279 441798.8044 1060299.376 911075.9623 702499.4313 1061959.906 450858.5388 611056.0872 1296445.692 356011.8748 553509.6361 336901.04 457471.9972 329905.8668 2285775.939 342164.0042 326353.2369 222347.1454 437768.5158 239364.6942 228069.3212 375074.1732 324141.0278 glycolic acid 434197.1996 251616.225 595377.1426 280143.7325 249696.9286 202915.8831 363736.8588 317470.4799 246015.1349 307851.7413 302486.4182 276109.3207 319895.6018 383745.8322 284445.7846 385231.6831 419654.8934 192443.2579 207752.8944 226913.5208 158913.9509 213627.6944 201546.6632 272899.5602 202952.5741 278436.4831 376087.7638 190104.7558 217201.5834 273936.5095 214083.9223 L-Glutamic acid 78297.81294 184401.4979 389505.3303 52689.56604 105895.3938 282078.791 91383.83508 112962.6363 181101.3413 284306.4934 281529.4648 359660.8255 118224.0434 289348.0894 335052.1904 77689.95031 431863.0143 163353.6144 107462.9415 93853.3626 196415.7188 175399.2986 426001.8206 149522.1854 76014.52334 201078.7726 228025.0799 125494.0285 162404.0279 73812.49308 193213.0803 L-Threonine 723749.039 698202.6699 1084495.021 667588.7551 1001846.717 922882.5692 582539.4751 1110874.167 1165686.307 828183.4433 1275739.993 759614.8777 781730.2747 730694.2807 713138.8495 928249.6474 667340.3571 816037.5473 669053.0537 607106.7183 477897.2484 1153253.88 667032.0166 653626.2526 487272.4525 806697.0791 557007.6541 763068.2969 905288.3527 596529.6921 868954.6954 L-Aspartic acid 376774.6206 103159.7109 139919.6893 80109.34306 99793.12819 89669.91906 75141.95649 77720.90507 123420.343 128914 123163.3312 130819.9008 119148.5241 116263.906 104080.7179 125393.9166 76664.9212 91940.35891 113589.6723 126019.2888 111305.5559 133657.4222 195886.2275 141686.258 79407.38171 126393.6846 163032.448 113989.3419 120089.9464 84021.56789 89356.51514 D-glucose / D (+) galactose / gluconic acid 2592982.593 1915516.449 1903719.426 1621558.325 1730701.292 1285738.699 1241700.611 1449184.344 2172989.453 1349776.457 1905365.873 1356955.299 1295437.355 1807790.372 1076571.91 1353646.661 2306442.471 1282005.928 1588868.487 854972.7427 1615147.696 1547119.656 1127409.741 1004846.854 1558218.717 961550.2685 1388013.996 2188133.777 1342301.945 794819.9269 1185968.631 glucuronic acid 59332.8272 45506.85727 70248.56411 93507.70267 116045.6596 68777.97601 66595.94687 79213.50981 47861.68174 43891.48739 58374.48566 55811.83766 65302.62779 165076.3881 61817.52937 59843 102406.1989 57478.75671 74163.52585 50295.60922 44419.04856 87316.16127 68713.65321 70145.49655 68411.36789 52799.51817 66469.72214 65268.66943 51904.49176 79264.9392 65626.7175 pyruvic acid 1123784.45 706141.6212 950214.8864 681804.201 746765.1633 996404.2062 522376.6054 822787.3736 371041.8455 837175.3005 1390746.985 962702.9884 753470.2601 1047390.466 845470.2941 963797 1884397.165 609771.2187 816500.443 646618.0292 1038583.154 627312.488 1631011.531 781478.9229 305905.1866 892899.144 754928.3711 903408.4383 426003.2241 798079.6943 1150735.269 palmitoleic acid 21706.99188 81625.28361 66345.74142 12197.55548 28289.66035 16044.86323 20770.10294 11414.31875 25816 6211.73095 57212.96122 24324.69283 21158.46983 95261.63706 10811.76792 40960.72304 96853.12854 14041.29516 27812.0994 8973.568464 23752.9384 20959.86616 161446.3961 26950.7731 17050.78194 16082.87655 41022.05439 14643.15379 0 13127.32934 12607.93514 tartronic acid 27751.98993 43957.49758 34382.06734 30781.51593 34373.17928 33735.9724 29226.51757 23407.01409 40321.39854 33263.21055 21389.92453 24401.08737 30857.7321 49453.16365 51060.37176 24169.11842 29126.6527 18038.3973 17149.25949 27736.35925 18424.03514 24434 21923.84329 27271.43134 10663.37879 22785.67581 24647.92042 34136.6557 17195.30544 22605.40135 12320.57769 2-Hydroxy-3-methylbutyric acid 187905.5345 278215.5004 408337.5549 329073.225 337396.2065 380180.1008 214070.1799 325133.5268 459601.3228 211231.0622 340239.2027 236668.2542 356490.8162 566659.2199 473235.9882 357903.3382 406822.3033 302842.9852 601816.3526 302242 2474182.924 540753.8403 327609.3652 578876.5963 398391.0396 452458.3011 424038.881 460848.7555 486646.9914 230365.2167 269878.7255 L-galactono-gamma-lactone 2264875.91 2585315.702 5344204.293 2379273.443 2977260.046 3833941.863 3751739.68 3466291.404 4987379.899 4353963.059 4192325.948 2990996.979 3173231.989 2956684.257 2594405.001 2293135.671 5834535.545 4706787.249 4419203.904 3935405.52 3515316.777 3030814.46 2719053.586 5215865.83 2777437.51 3019358.236 7276421.408 8094064.652 5242744.137 5648318.246 4238235.3 1-Hexadecanol 78620.11556 78672.37377 68554.48747 61601.89017 55965.42236 52117.59762 64117.03 65144.32543 78381.64708 105448.0662 67815.46744 64890.33314 55514.44116 63041.68586 60877.92213 55171.3601 73228.99394 70737.29957 57351.3197 48101.94455 53846.22757 66010.59813 61187.21349 62178.83267 53030.08505 68698.15714 71701.17275 56166.06161 67239.44927 62520.96924 60198.61733 Octadecanol 98082.65191 116453.0272 118195.8607 93796.77833 87221.60881 104046 106344.3592 105298.7402 129074.2276 140520.2045 117278.3977 103284.1191 82826.26965 102559.0065 91307.41757 101346.5717 123283.3668 113228.5192 89532.79136 85192.54924 84281.96143 104681.2095 96271.90399 113070.04 87607.84381 99539.71088 123712.413 93507.76888 118137.5495 104879.5887 98346.89283 Myo-Inositol 579113.8762 852460.0091 634835.0569 586031.6724 581982.3234 750377.8043 572532.8661 754601.4854 658061.485 647544.8209 605981.8572 634873.2842 658442.438 757404.327 636244.7177 966227.5594 707444.04 743954.6072 745256.9546 658794.9466 573581.3806 913945.5546 941975.035 725755.2505 542444.648 752338.7206 893144.8565 687462 846844.1137 796073.084 786313.3867 oxalic acid 25395396.56 33344699.27 42815688.98 23889895.52 31672366 25583360.12 23225286.3 26354442.53 37385754.75 31019965.75 36371557.51 30006866.4 38691948.53 43350208.66 34453534.17 34881219.05 27437110.45 36198341.02 35781715.64 35700914.46 30154715.52 40459550.51 35628080.12 33582903.26 37083321.5 32550247.44 28033331.83 32217102.59 39333459.76 34606556.71 30521523.01 lauric acid 23899.21036 45009.377 55211.07038 22097.65424 22319.24268 21415.6337 33264.40618 24250.18781 29050.30265 17731.89723 43355.77929 34707.40629 33223.73854 43849.91966 27670.66681 38956.88408 39822.41328 24957.94789 41988.09605 41896.48937 30027.84718 37133.23352 97698.53746 30249.32939 43261.41357 43290.36275 36519.36533 22118.32124 22348.39933 42006.33608 32990.46228 gluconic acid 60686.03428 24695.32507 45648.28734 34063.38422 28183.32933 31689.49223 34873.22989 39337.71091 69613.18827 27728.01941 36745.14481 77302.88821 30224.4368 29351.06755 30048.18154 24090.38542 64215.88084 24702.07865 28853 29784.82625 21007.86147 34263.68174 27492.241 25082.73626 20513.03785 25040.63259 32092.81874 47725.35079 32249.44221 25639.13335 26656.30206 Citric acid 1483179.743 1148259.822 2729793.908 472181.6441 502964.891 785548.6888 2068020.187 1154112.143 2161276.988 1997786.345 2861311.294 2065092.978 1244981.975 3355237.533 559789.1198 1168208.829 1769699.795 1484122.936 925587.5429 885827.8805 493485.176 2128568.575 3055507.629 1464025 463646.742 1037362.099 2207140.488 1300299.477 1730091.849 677528.3655 577757.5157 caprylic acid 38150.73947 47662.42405 53089.72866 46681.88624 41313.06945 42928.45925 40086.89313 47498.71386 45718.36968 44188.82545 46484.29557 43171.0211 39032 49794.73723 38088.62136 36022.83196 43497.28055 41092.63024 41015.89321 39271.03447 34566.50853 40207.34504 37329.86091 36812.72751 33491.2883 37176.54403 38295.61157 32355.82811 32454.87312 35004.09399 36638.71515 Nonanoic acid 128432.5856 133394.9291 133537.0489 129196.7608 123817.6291 120890.6591 116669.7432 133696.875 131415.6369 127725.1988 137001.8146 133976.802 125006.9428 121243.958 116956.6467 123930.0893 142580.2976 137448.0159 125452.268 123373.5823 127004.4371 150792.5611 131044.3449 125406.452 119694.8664 125181.0818 135402.0007 124922.4625 131944.0294 120880.0337 124550.8404 D-sorbitol 68673835.18 65801001.41 69110147.41 64681287.42 68777944.31 61742869.21 61083779.74 68118108.85 68181576.5 63288080.62 65498015.88 66685496.27 64358659.72 68642343.08 62928157.16 64578272.16 77215634.77 71220709.75 63328497.15 60134140.37 62821213.58 67854688.24 66651706.68 67217984.51 65337361.98 65610843.19 68682938.22 68683147.17 66734611.03 64983924 65767563.3 2-Ketoisocaproic acid N-MO 501929.7526 546861.782 768185.1546 573388.3292 525688.824 581474.1169 508530.7052 578995.4327 575102.285 579888.0502 548289.6836 619820.4677 573080.7248 633352.7733 582868.4235 541122.7188 623333.3514 639562.4 504822.9615 517463.4156 556098.53 611516.9075 555136.876 595766.8749 479301.4782 591258.7995 622447.5499 544246.8434 516275.4448 437810.3814 484496.9594 Glycerol 1102502.693 1194501.691 1421995.184 691015.0826 594034.4377 690951.6028 733116.249 691642.5743 562437.4913 501761.9522 755279.9902 699331.9894 816023 1241187.136 695365.484 942480.3656 1136713.296 405570.8562 921161.4764 713709.0299 521074.7912 639543.1641 1466172.636 582611.5796 486032.592 489841.0914 867754.1433 413007.236 357679.1511 558845.6641 703807.8289 D-Allose 40454743.83 25405258.59 27671155.11 24768257.89 27518613.92 21435703.49 19712332.38 25536187.01 27539058.52 24745491.38 24846207.16 25883251.32 23774092.48 30953465.51 22805952.42 23442298.18 31330299.4 28289068.56 21876474.14 21878654.72 21886397.67 26548862.4 25828344.52 24421135.38 23972557.51 22635373.05 24286959.74 27054468.27 26545317.51 24218663.7 23526071.69 delta. Amino levulinic acid tri 336509.3431 338168.4447 356214.1841 264680.5082 250619.1698 273755.8419 313992.4152 286565.7937 329658.0184 382004.8664 268665.7066 255489.3824 298326.7604 325161.6384 317567.5552 301347 315392.46 416252.105 319673.9188 332069.0992 251117.2172 304064.9472 259403.5849 331156.9721 229187.5408 396065.8814 402014.2664 238793.7332 369989.5022 355522.179 285518.7134 3-Hydroxybutyric acid 149541.5661 485496.3718 495085.5479 208733 351905.6506 214959.7974 196046.6911 146150.5654 434748.3023 329148.8903 431496.0313 358032.6554 426869.2288 683438.4391 205751.2284 98863.56141 343047.5241 150254.2655 161464.3644 184088.4197 159367.7039 259186.9222 1924080.588 187051.8015 224719.1574 158144.6509 165050.8213 139960.0848 196796.0988 170315.5048 120443.7345 Glyceric acid 42246.61088 40733.92203 40957.46737 40816.12089 39710.78115 39307.93262 30872.01877 48335.11102 41926.01734 39105.79479 46162.6315 50154.66192 38930.83018 42894.0484 45839.96843 33605.33955 32230.77187 45413 50913.59118 41710.38373 45975.13196 50577.24322 50603.69507 49271.53612 39346.96436 43718.65312 67660.71107 49169.78593 55473.66315 49354.50502 38930.16481 urea 49065671.58 69777860.7 75091174.99 50587384.95 56193733.05 57843135.74 48990608.98 69663895.64 90652219.83 56108929.89 62508470.34 67345045.45 65133663.36 71838267.66 58265280.46 65593027.94 79327421.61 56654086.35 51141330.2 63567236.14 56060809.53 66364136.66 60713319.64 65564550.41 55161314.39 70802934.48 61013326.78 61062567.13 69017703.67 46013338.17 48125381 pyrophosphate 37992323.6 39309917.76 52026464.66 39348896.77 38824184.27 35502276.7 41633410.7 40419371.79 46435349.27 45530924.32 41754164.11 42986251.69 39210563.77 41045335.32 41281498.17 35862510.77 40968469.26 36127637.05 35398355.73 32949394.21 30456964.18 41829069.02 40921372.09 42239900.74 36260303.43 37735499.76 39905421.77 41221058.73 40811176.18 30799422.82 34853847.95 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Kegg BioCyc Common-Name BioCyc ChEBI PubChem HMDB ChemsSpider Metabolights MetanetX BiGG SEED InChi InChiKey Betaine C00719 glycine betaine glycine betaine 17750 247 HMDB00043 242 MTBLC17750 MNXM289 glyb cpd00540 InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-N Valine C00183 L-valine L-valine 57762 6971018 HMDB00883 MTBLC57762 MNXM199 val__L InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N PC(38:6) phosphatidylcholine-38:6 phosphatidylcholine-38:6 PC(36:1) phosphatidylcholine-36:1 phosphatidylcholine-36:1 PC(34:3) phosphatidylcholine-34:3 phosphatidylcholine-34:3 L-Alanine C00041 L-alanine L-alanine 57972 7311724 HMDB00161 MTBLC57972 ala__L InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-N heptanoic acid C17714 heptanoate heptanoate 32362 93052 HMDB00666 84004 MNXM7416 cpd15608 InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1 InChIKey=MNWFXJYAOYHMED-UHFFFAOYSA-M L-valine C00183 L-valine L-valine 57762 6971018 HMDB00883 MTBLC57762 MNXM199 val__L InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N L-Leucine C00123 L-leucine L-leucine 57427 7045798 HMDB00687 MTBLC57427 MNXM140 leu__L InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-N L-Isoleucine C00407 L-isoleucine L-isoleucine 58045 7043901 HMDB00172 MTBLC58045 MNXM231 ile__L cpd00322 InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-N L-Methionine C00073 L-methionine L-methionine 57844 6992087 HMDB00696 MTBLC57844 MNXM61 met__L InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N Triethanolamine C06771 triethanolamine triethanolamine 132755 3777650 HMDB32538 3005972 MNXM13159 cpd04148 InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2/p+1 InChIKey=GSEJCLTVZPLZKY-UHFFFAOYSA-O 2-Palmitoylglycerol 2-palmitoylglycerol 2-palmitoylglycerol 75455 123409 HMDB11533 110006 MNXM35405 cpd26611 InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3 InChIKey=BBNYCLAREVXOSG-UHFFFAOYSA-N Pipecolic acid pipecolate pipecolate 36110 25200477 InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) InChIKey=HXEACLLIILLPRG-UHFFFAOYSA-N 1 monostearin 1-stearoyl-sn-glycerol 1-stearoyl-sn-glycerol 75550 15560610 HMDB11131 MNXM163090 InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1 InChIKey=VBICKXHEKHSIBG-FQEVSTJZSA-N Linoleic acid C01595 linoleate linoleate 30245 5460332 HMDB00673 4573899 MTBLC30245 MNXM293 cpd01122 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9- InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-M L-Tyrosine C00082 L-tyrosine L-tyrosine 58315 6942100 HMDB00158 MTBLC58315 MNXM76 tyr__L InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N 3-Indolepropionicacid 3-(1H-indol-3-yl)propanoate 3-(1H-indol-3-yl)propanoate 82916 3292996 HMDB02302 2541667 MNXM57347 cpd27289 InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)/p-1 InChIKey=GOLXRNDWAUTYKT-UHFFFAOYSA-M methyl-beta-D-galactopyranoside C03619 methyl-beta-D-galactoside methyl-β-D-galactoside 17540 94214 85024 MNXM3304 cpd02274 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1 InChIKey=HOVAGTYPODGVJG-VOQCIKJUSA-N benzoic acid C00180 benzoate benzoate 16150 242 HMDB01870 237 MTBLC16150 MNXM217 cpd00153 InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1 InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-M L-Tryptophan C00078 L-tryptophan L-tryptophan 57912 6923516 HMDB00929 MTBLC57912 MNXM94 trp__L InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N L-Phenylalanine C00079 L-phenylalanine L-phenylalanine 58095 6925665 HMDB00159 MTBLC58095 MNXM97 phe__L InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N D-malic acid C00497 (R)-malate (R)-malate 15588 5459794 HMDB31518 4573567 MTBLC15588 MNXM1608 mal__D cpd00386 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1 InChIKey=BJEPYKJPYRNKOW-UWTATZPHSA-L 2-ethylhexanoic acid 2-ethylhexanoate 2-ethylhexanoate 4072356 8373 InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1 InChIKey=OBETXYAYXDNJHR-UHFFFAOYSA-M 4-Hydroxyphenyllactic acid C03672 3-(4-hydroxyphenyl)lactate 3-(4-hydroxyphenyl)lactate 36659 9548580 HMDB00755 MNXM114141 cpd02305 InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1 Heptadecanoic acid heptadecanoate heptadecanoate 32366 4113470 HMDB02259 3327058 MTBLC32366 MNXM61167 cpd24916 InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)/p-1 InChIKey=KEMQGTRYUADPNZ-UHFFFAOYSA-M palmitic acid C00249 palmitate palmitate 7896 504166 HMDB00220 440215 MTBLC7896 MNXM108 hdca cpd00214 InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1 InChIKey=IPCSVZSSVZVIGE-UHFFFAOYSA-M Iminodiacetic Acid C19911 iminodiacetate iminodiacetate 62745 6995749 HMDB11753 MNXM5057 cpd21150 InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/p-1 InChIKey=NBZBKCUXIYYUSX-UHFFFAOYSA-M myristic acid C06424 tetradecanoate tetradecanoate 30807 4075158 HMDB00806 3290116 MTBLC30807 MNXM314 ttdca cpd03847 InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1 InChIKey=TUNFSRHWOTWDNC-UHFFFAOYSA-M Serine C00065 L-serine L-serine 33384 6857581 HMDB00187 MTBLC33384 ser__L InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N elaidic acid C01712 elaidate elaidate 30825 5461071 MTBLC30825 MNXM11476 cpd01179 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9+ InChIKey=ZQPPMHVWECSIRJ-MDZDMXLPSA-M glycolic acid C00160 glycolate glycolate 29805 5460308 HMDB00115 4573887 MTBLC29805 MNXM222 glyclt InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1 InChIKey=AEMRFAOFKBGASW-UHFFFAOYSA-M L-Glutamic acid C00025 L-glutamate L-glutamate 29985 5460299 HMDB00148 4573882 MTBLC29985 glu__L InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-M L-Threonine C00188 L-threonine L-threonine 57926 6971019 HMDB00167 MTBLC57926 MNXM142 thr__L cpd00161 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-N L-Aspartic acid C00049 L-aspartate L-aspartate 29991 5460294 HMDB00191 4573879 MTBLC29991 MNXM42 asp__L InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-M glucuronic acid C00191 D-glucuronate D-glucuronate 58720 16740916 HMDB00127 glcur InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1 InChIKey=IAJILQKETJEXLJ-QTBDOELSSA-M pyruvic acid C00022 pyruvate pyruvate 15361 107735 HMDB00243 96901 MTBLC15361 MNXM23 pyr cpd00020 InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1 InChIKey=LCTONWCANYUPML-UHFFFAOYSA-M palmitoleic acid C08362 palmitoleate palmitoleate 32372 5461012 HMDB03229 4574392 MTBLC32372 MNXM162245 cpd05274 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1/b8-7- InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-M tartronic acid C02287 2-hydroxymalonate 2-hydroxymalonate 17649 44 HMDB35227 43 MNXM2238 InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2 InChIKey=ROBFUDYVXSDBQM-UHFFFAOYSA-L L-galactono-gamma-lactone C01115 L-galactono-1,4-lactone L-galactono-1,4-lactone 17464 6857365 388522 MNXM1085 cpd00820 InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m0/s1 InChIKey=SXZYCXMUPBBULW-NEEWWZBLSA-N 1-Hexadecanol C00823 1-hexadecanol 1-hexadecanol 16125 2682 HMDB03424 2581 MTBLC16125 MNXM725 cpd00613 InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 InChIKey=BXWNKGSJHAJOGX-UHFFFAOYSA-N Octadecanol D01924 octadecan-1-ol octadecan-1-ol 32154 8221 HMDB02350 7928 MTBLC32154 MNXM82720 cpd24933 InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3 InChIKey=GLDOVTGHNKAZLK-UHFFFAOYSA-N Myo-Inositol C00137 myo-inositol myo-inositol 17268 892 HMDB00211 868 MTBLC17268 inost InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- InChIKey=CDAISMWEOUEBRE-GPIVLXJGSA-N oxalic acid C00209 oxalate oxalate 30623 71081 HMDB02329 64235 MTBLC30623 MNXM291 cpd00180 InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2 InChIKey=MUBZPKHOEPUJKR-UHFFFAOYSA-L lauric acid C02679 dodecanoate dodecanoate 18262 4149208 HMDB00638 3361474 MTBLC18262 MNXM402 cpd01741 InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1 InChIKey=POULHZVOKOAJMA-UHFFFAOYSA-M gluconic acid C00257 D-gluconate D-gluconate 18391 6419706 HMDB00625 4925340 MTBLC18391 MNXM341 glcn cpd00222 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1 InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-M Citric acid C00158 citrate citrate 16947 31348 HMDB00094 29081 MTBLC16947 MNXM131 cit cpd00137 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-K caprylic acid C06423 octanoate octanoate 25646 119389 HMDB00482 106634 MTBLC25646 MNXM750 octa cpd03846 InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1 InChIKey=WWZKQHOCKIZLMA-UHFFFAOYSA-M Nonanoic acid C01601 nonanoate nonanoate 32361 5461016 HMDB0000847 4574394 MTBLC32361 MNXM12480 cpd01126 InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/p-1 InChIKey=FBUKVWPVBMHYJY-UHFFFAOYSA-M D-sorbitol C00794 D-sorbitol D-sorbitol 17924 5780 HMDB00247 5576 MTBLC17924 MNXM469 sbt__D cpd00588 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 InChIKey=FBPFZTCFMRRESA-JGWLITMVSA-N Glycerol C00116 glycerol glycerol 17754 753 HMDB00131 733 MTBLC17754 MNXM89612 glyc cpd00100 InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 InChIKey=PEDCQBHIVMGVHV-UHFFFAOYSA-N D-Allose C01487 D-allose D-allose 439507 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1 InChIKey=GZCGUPFRVQAUEE-BGPJRJDNSA-N 3-Hydroxybutyric acid 3-hydroxybutanoate 3-hydroxybutanoate 37054 3541112 InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 InChIKey=WHBMMWSBFZVSSR-UHFFFAOYSA-M Glyceric acid C00258 D-glycerate D-glycerate 16659 5460358 HMDB00139 4573914 MTBLC16659 MNXM189 glyc__R cpd00223 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/t2-/m1/s1 InChIKey=RBNPOMFGQQGHHO-UWTATZPHSA-M urea C00086 urea urea 16199 1176 HMDB00294 1143 MTBLC16199 MNXM117 cpd00073 InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) InChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N pyrophosphate C00013 diphosphate diphosphate 33019 4097574 HMDB00250 996 MTBLC33019 ppi InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3 InChIKey=XPPKVPWEQAFLFU-UHFFFAOYSA-K ST 28:1;O6 FA 18:1;O hydroxyundecanoyl carnitine CAR 14:1 CAR 2:0 CAR 8:0 CAR 9:0 CAR 10:1 CAR 10:0 Hydroxylauroylcarnitine CAR 12:0 CAR 14:0 CAR 16:1 CoA 8:1;O MG 18:2 DG 33:3 FA 18:2 linoleoyl dopamine MG 18:1 DG 27:0 MG 0:0 TG 31:0 LPC 16:0 LPC 14:0 LPC 16:1 LPC 18:3 LPC 15:0 LPC 18:2 LPE 18:0 PC 20:4 LPC 22:5 PC 20:3 LPC 17:0 PC 22:4 PC 20:2 LPC 18:0 PC O-20:1 PC O-18:1 PC O-19:0 LPC 20:0 LPE 18:2 LPE 16:0 PE-Cer 33:1;O2 PS O-18:0/0:0* oxo-octadecanoic acid Hydroxy-gama-tocopherone Cholesteryl- glucoside TetraHCA acetoxy-methylcholestan-tetrol Campesteryl ester TG(54:6) TG(52:4) TG(54:3) TG(50:2) TG(50:1) TG(56:7) TG(48:1) TG(56:6) TG(50:3) TG(56:8) TG(48:2) TG(59:7) TG(52:5) TG(52:1) PC(18:2) TG(51:2) TG(54:2) TG(50:4) TG(56:4) TG(56:9) TG(48:3) TG(54:4) TG(54:7) PC(O-34:2) PC(18:0) TG(49:2) TG(53:3) TG(50:0) TG(46:2) PC(18:1) TG(51:3) PE(O-36:5) PE(O-38:5) PE(O-38:6) PC(O-34:3) PC(O-36:3) LPC(20:4) PC(O-36:5) SM(36:1;O2) PC(O-36:4) PC(O-38:5) TG(51:4) SM(42:2;O2) TG(48:0) TG(52:6) TG(50:6) TG(51:1) TG(50:5) TG(53:2) TG(48:4) TG(49:1) PC(32:1) TG(44:1) TG(46:0) TG(44:0) TG(46:1) 20:4 Cholesteryl ester L-Hydroxyproline 1-octen-3-ol Fumaric acid /2-Butenedioic acid D-glucose / D (+) galactose / gluconic acid 2-Hydroxy-3-methylbutyric acid 2-Ketoisocaproic acid N-MO delta. Amino levulinic acid tri METABOLITES_END #END