#METABOLOMICS WORKBENCH ashoubridge_20230326_172824 DATATRACK_ID:3820 STUDY_ID:ST002535 ANALYSIS_ID:AN004170 PROJECT_ID:PR001631 VERSION 1 CREATED_ON March 31, 2023, 7:39 am #PROJECT PR:PROJECT_TITLE Metabolomic Profiling of Human Faecal Samples PR:PROJECT_SUMMARY Targeted analysis of SCFAs and polar metabolites in samples from human faeces. PR:INSTITUTE South Australian Health and Medical Research Institute PR:DEPARTMENT Lifelong Health PR:LABORATORY Microbiome and Host Health Programme PR:LAST_NAME Shoubridge PR:FIRST_NAME Andrew PR:ADDRESS North Terrace, Adelaide, South Australia, 5000, Australia PR:EMAIL andrew.shoubridge@sahmri.com PR:PHONE +61405041977 #STUDY ST:STUDY_TITLE Relationships between the gut microbiome and cognitive impairment in residents ST:STUDY_TITLE of long-term aged care. ST:STUDY_SUMMARY Ageing-associated cognitive decline affects more than half of those in long-term ST:STUDY_SUMMARY residential aged care. Emerging evidence suggests that gut microbiome-host ST:STUDY_SUMMARY interactions influence the effects of modifiable risk factors. We investigated ST:STUDY_SUMMARY the relationship between gut microbiome characteristics and severity of ST:STUDY_SUMMARY cognitive impairment (CI) in 159 residents of long-term aged care. Severe CI was ST:STUDY_SUMMARY associated with a significantly increased abundance of proinflammatory bacterial ST:STUDY_SUMMARY species, including Methanobrevibacter smithii and Alistipes finegoldii, and ST:STUDY_SUMMARY decreased relative abundance of beneficial bacterial clades. Severe CI was ST:STUDY_SUMMARY associated with increased microbial capacity for methanogenesis, and reduced ST:STUDY_SUMMARY capacity for synthesis of short-chain fatty acids, neurotransmitters glutamate ST:STUDY_SUMMARY and gamma-aminobutyric acid, and amino acids required for neuro-protective ST:STUDY_SUMMARY lysosomal activity. These relationships were independent of age, sex, antibiotic ST:STUDY_SUMMARY exposure, and diet. Our findings implicate multiple gut microbiome-brain ST:STUDY_SUMMARY pathways in ageing-associated cognitive decline, including inflammation, ST:STUDY_SUMMARY neurotransmission, and autophagy, and highlight the potential to predict and ST:STUDY_SUMMARY prevent cognitive decline through microbiome-targeted strategies. ST:INSTITUTE South Australian Health and Medical Research Institute ST:LAST_NAME Shoubridge ST:FIRST_NAME Andrew ST:ADDRESS North Terrace, Adelaide, South Australia, 5000, Australia ST:EMAIL andrew.shoubridge@sahmri.com ST:PHONE +61405041977 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male and female #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 01-01-012 AS_01 CI_group:4 RAW_FILE_NAME=AS_01.mzML AS_001.mzML SUBJECT_SAMPLE_FACTORS 01-01-017 AS_02 CI_group:4 RAW_FILE_NAME=AS_02.mzML AS_002.mzML SUBJECT_SAMPLE_FACTORS 02-02-001 AS_03 CI_group:2 RAW_FILE_NAME=AS_03.mzML AS_003.mzML SUBJECT_SAMPLE_FACTORS 02-02-002 AS_04 CI_group:3 RAW_FILE_NAME=AS_04.mzML AS_004.mzML SUBJECT_SAMPLE_FACTORS 02-02-009 AS_05 CI_group:2 RAW_FILE_NAME=AS_05.mzML AS_005.mzML SUBJECT_SAMPLE_FACTORS 02-02-014 AS_06 CI_group:2 RAW_FILE_NAME=AS_06.mzML AS_006.mzML SUBJECT_SAMPLE_FACTORS 02-02-018 AS_07 CI_group:4 RAW_FILE_NAME=AS_07.mzML AS_007.mzML SUBJECT_SAMPLE_FACTORS 02-03-002 AS_08 CI_group:2 RAW_FILE_NAME=AS_08.mzML AS_008.mzML SUBJECT_SAMPLE_FACTORS 02-03-018 AS_09 CI_group:4 RAW_FILE_NAME=AS_09.mzML AS_009.mzML SUBJECT_SAMPLE_FACTORS 02-03-020 AS_10 CI_group:3 RAW_FILE_NAME=AS_10.mzML AS_010.mzML SUBJECT_SAMPLE_FACTORS 02-03-031 AS_11 CI_group:4 RAW_FILE_NAME=AS_11.mzML AS_011.mzML SUBJECT_SAMPLE_FACTORS 02-03-033 AS_12 CI_group:3 RAW_FILE_NAME=AS_12.mzML AS_012.mzML SUBJECT_SAMPLE_FACTORS 02-03-046 AS_13 CI_group:2 RAW_FILE_NAME=AS_13.mzML AS_013.mzML SUBJECT_SAMPLE_FACTORS 02-03-063 AS_14 CI_group:4 RAW_FILE_NAME=AS_14.mzML AS_014.mzML SUBJECT_SAMPLE_FACTORS 02-03-069 AS_15 CI_group:4 RAW_FILE_NAME=AS_15.mzML AS_015.mzML SUBJECT_SAMPLE_FACTORS 02-03-095 AS_16 CI_group:3 RAW_FILE_NAME=AS_16.mzML AS_016.mzML SUBJECT_SAMPLE_FACTORS 02-03-096 AS_17 CI_group:3 RAW_FILE_NAME=AS_17.mzML AS_017.mzML SUBJECT_SAMPLE_FACTORS 02-03-105 AS_18 CI_group:4 RAW_FILE_NAME=AS_18.mzML AS_018.mzML SUBJECT_SAMPLE_FACTORS 02-03-108 AS_19 CI_group:3 RAW_FILE_NAME=AS_19.mzML AS_019.mzML SUBJECT_SAMPLE_FACTORS 02-03-109 AS_20 CI_group:2 RAW_FILE_NAME=AS_20.mzML AS_020.mzML SUBJECT_SAMPLE_FACTORS 02-03-110 AS_21 CI_group:2 RAW_FILE_NAME=AS_21.mzML AS_021.mzML SUBJECT_SAMPLE_FACTORS 02-03-112 AS_22 CI_group:3 RAW_FILE_NAME=AS_22.mzML AS_022.mzML SUBJECT_SAMPLE_FACTORS 02-03-114 AS_23 CI_group:3 RAW_FILE_NAME=AS_23.mzML AS_023.mzML SUBJECT_SAMPLE_FACTORS 02-03-137 AS_24 CI_group:4 RAW_FILE_NAME=AS_24.mzML AS_024.mzML SUBJECT_SAMPLE_FACTORS 02-03-141 AS_25 CI_group:4 RAW_FILE_NAME=AS_25.mzML AS_025.mzML SUBJECT_SAMPLE_FACTORS 03-04-007 AS_26 CI_group:2 RAW_FILE_NAME=AS_26.mzML AS_026.mzML SUBJECT_SAMPLE_FACTORS 03-04-016 AS_27 CI_group:3 RAW_FILE_NAME=AS_27.mzML AS_027.mzML SUBJECT_SAMPLE_FACTORS 03-04-017 AS_28 CI_group:2 RAW_FILE_NAME=AS_28.mzML AS_028.mzML SUBJECT_SAMPLE_FACTORS 03-04-028 AS_29 CI_group:4 RAW_FILE_NAME=AS_29.mzML AS_029.mzML SUBJECT_SAMPLE_FACTORS 03-04-029 AS_30 CI_group:4 RAW_FILE_NAME=AS_30.mzML AS_030.mzML SUBJECT_SAMPLE_FACTORS 03-04-030 AS_31 CI_group:3 RAW_FILE_NAME=AS_31.mzML AS_031.mzML SUBJECT_SAMPLE_FACTORS 03-05-002 AS_32 CI_group:3 RAW_FILE_NAME=AS_32.mzML AS_032.mzML SUBJECT_SAMPLE_FACTORS 03-05-017 AS_33 CI_group:2 RAW_FILE_NAME=AS_33.mzML AS_033.mzML SUBJECT_SAMPLE_FACTORS 03-05-020 AS_34 CI_group:2 RAW_FILE_NAME=AS_34.mzML AS_034.mzML SUBJECT_SAMPLE_FACTORS 03-05-040 AS_35 CI_group:2 RAW_FILE_NAME=AS_35.mzML AS_035.mzML SUBJECT_SAMPLE_FACTORS Norgen_buffer_blank AS_36 CI_group:- RAW_FILE_NAME=AS_36.mzML AS_036.mzML SUBJECT_SAMPLE_FACTORS - PBQC_001 CI_group:- RAW_FILE_NAME=PBQC_001.mzML PBQC_001 (2)..mzML SUBJECT_SAMPLE_FACTORS - PBQC_002 CI_group:- RAW_FILE_NAME=PBQC_002.mzML PBQC_002 (2)..mzML SUBJECT_SAMPLE_FACTORS - PBQC_003 CI_group:- RAW_FILE_NAME=PBQC_003.mzML PBQC_003 (2)..mzML SUBJECT_SAMPLE_FACTORS - PBQC_004 CI_group:- RAW_FILE_NAME=PBQC_004.mzML PBQC_004 (2)..mzML SUBJECT_SAMPLE_FACTORS - PBQC_005 CI_group:- RAW_FILE_NAME=PBQC_005.mzML PBQC_005 (2)..mzML SUBJECT_SAMPLE_FACTORS - PBQC_006 CI_group:- RAW_FILE_NAME=PBQC_006.mzML PBQC_006 (2)..mzML SUBJECT_SAMPLE_FACTORS - PBQC_007 CI_group:- RAW_FILE_NAME=PBQC_007.mzML PBQC_007 (2)..mzML SUBJECT_SAMPLE_FACTORS - PBQC_008 CI_group:- RAW_FILE_NAME=PBQC_008.mzML PBQC_008 (2)..mzML SUBJECT_SAMPLE_FACTORS - PBQC_009 CI_group:- RAW_FILE_NAME=PBQC_009.mzML PBQC_009 (2)..mzML SUBJECT_SAMPLE_FACTORS - R_Blank_01 CI_group:- RAW_FILE_NAME=R_Blank_01.mzML R_Blank_01.mzML SUBJECT_SAMPLE_FACTORS - R_Blank_02 CI_group:- RAW_FILE_NAME=R_Blank_02.mzML R_Blank_02.mzML #COLLECTION CO:COLLECTION_SUMMARY Stool was collected and stored using Norgen Stool Nucleic Acid Collection and CO:COLLECTION_SUMMARY Preservation Tubes (Norgen Biotek, ON, Canada). CO:SAMPLE_TYPE Feces CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Stool samples containing buffer were vortexed vigorously and 1 ml was TR:TREATMENT_SUMMARY transferred to a clean 2 ml tube. Samples were centrifuged for 20 min at 13,000 TR:TREATMENT_SUMMARY xg at 4°C and the supernatant was transferred to a clean 2 ml screw-cap tube TR:TREATMENT_SUMMARY for storage. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY SCFA analysis was performed using an Agilent 6490 series triple quadrupole mass SP:SAMPLEPREP_SUMMARY spectrometer (Agilent Technologies) with chromatographic separation on an SP:SAMPLEPREP_SUMMARY Agilent 1200 series high-performance liquid chromatography system (HPLC) SP:SAMPLEPREP_SUMMARY (Agilent Technologies). SCFAs were extracted by adding 360μL of 50% SP:SAMPLEPREP_SUMMARY acetonitrile with 10μM 4-methylvaleric acid internal standard to 40μL of SP:SAMPLEPREP_SUMMARY biological sample supernatant. Samples were then vortexed for 30 seconds, SP:SAMPLEPREP_SUMMARY incubated at 10oC for 30 minutes at 950RPM, centrifuged at 14,000RPM for five SP:SAMPLEPREP_SUMMARY minutes at 4oC, followed by supernatant collection. Derivatisation for SCFA SP:SAMPLEPREP_SUMMARY analysis was performed by first adding 20μL of 20μM 13C6-nitrophenylhydrazine SP:SAMPLEPREP_SUMMARY as internal standard to 40μL of the extracted supernatant, followed by 20μL SP:SAMPLEPREP_SUMMARY each of 200mM nitrophenylhydrazine and 120mM SP:SAMPLEPREP_SUMMARY 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide (EDC), incubated at 40oC for 30 SP:SAMPLEPREP_SUMMARY minutes at 950RPM, quenched with 20μL of 200mM quinic acid, and incubated at SP:SAMPLEPREP_SUMMARY 40oC for a further 30 minutes at 950RPM. Lastly, the samples were reconstituted SP:SAMPLEPREP_SUMMARY with 1.9mL of 15% acetonitrile and 1μL was injected onto the column. Pooled SP:SAMPLEPREP_SUMMARY biological quality controls (PBQCs) were created by pooling extracts (20μL) SP:SAMPLEPREP_SUMMARY from individual biological samples and injected onto the column in five sample SP:SAMPLEPREP_SUMMARY intervals. A reagent and procedural blank of the original sample preservation SP:SAMPLEPREP_SUMMARY buffer was included for analysis to perform background correction. Polar SP:SAMPLEPREP_SUMMARY metabolite analysis was performed using an Agilent 6545 series quadrupole SP:SAMPLEPREP_SUMMARY time-of-flight mass spectrometer (Agilent Technologies) with chromatographic SP:SAMPLEPREP_SUMMARY separation on an Agilent 1200 series HPLC system (Agilent Technologies). SP:SAMPLEPREP_SUMMARY Metabolite extraction was performed by first adding a solvent mixture of SP:SAMPLEPREP_SUMMARY acetonitrile, methanol and water to 20μL of biological sample, followed by SP:SAMPLEPREP_SUMMARY vortexing, sonication and agitation. Samples were then centrifuged and SP:SAMPLEPREP_SUMMARY supernatant collected and mixed with an internal standard mixture containing SP:SAMPLEPREP_SUMMARY 13C5, 15N-valine, 13C6-leucine, and 13C6-sorbitol, and 14μL of sample was SP:SAMPLEPREP_SUMMARY injected onto the column. Samples were injected in a randomised order and PBQCs SP:SAMPLEPREP_SUMMARY were injected onto the column in five sample intervals. Data matrices were SP:SAMPLEPREP_SUMMARY imported to the web-based platform MetaboAnalyst (v5.0) for quality control SP:SAMPLEPREP_SUMMARY checks by multivariate statistics. SCFA data were normalised to internal SP:SAMPLEPREP_SUMMARY standards, and polar metabolite data were log-transformed and median-normalised. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 1200 CH:COLUMN_NAME Merck SeQuant ZIC-HILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% water; 20 mM ammonium carbonate (pH 9.0) CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT time = 0 min, 90% B; t = 0.5 min, 90% B; t = 12 min, 40% B; t = 14 min, 40% B; t CH:FLOW_GRADIENT = 15 min, 5%; t = 18 min, 5% B; and t = 19 min, 90%. CH:FLOW_RATE 250 ul/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6545 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Negative mode LC-MS data were collected in centroid mode with a scan range of 50 MS:MS_COMMENTS to 1700 mass-to-charge ratio (m/z) and an acquisition rate of 1.2 spectra/s. MS:MS_COMMENTS Samples were analyzed in the same analytical batch and randomized with a quality MS:MS_COMMENTS control every five samples. Authentic standards were also run to generate the MS:MS_COMMENTS library for targeted analysis. Level 1 metabolite identification [according to MS:MS_COMMENTS the Metabolite Standard Initiative] was based on matching accurate mass, MS:MS_COMMENTS retention time, and tandem MS (MS/MS) spectra to the 550 authentic standards in MS:MS_COMMENTS the MA in-house library. Metabolite abundance based on area under the curve MS:MS_COMMENTS (AUC) was obtained using Agilent Masshunter Quantitative Analysis B 0.7.00. MS:MS_COMMENTS Statistical analysis was performed applying the web-based platform MetaboAnalyst MS:MS_COMMENTS applying no missing value imputation, normalization to median peak area, and no MS:MS_COMMENTS scaling or transformation. RAW_FILE_NAME=AS_01.mzML to AS_35.mzML refer to MS:MS_COMMENTS metabolite detection of short-chain fatty acids, and RAW_FILE_NAME=AS_001.mzML MS:MS_COMMENTS to AS_035.mzML refer the polar metabolites. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS ng/ml MS_METABOLITE_DATA_START Samples AS_01 AS_02 AS_03 AS_04 AS_05 AS_06 AS_07 AS_08 AS_09 AS_10 AS_11 AS_12 AS_13 AS_14 AS_15 AS_16 AS_17 AS_18 AS_19 AS_20 AS_21 AS_22 AS_23 AS_24 AS_25 AS_26 AS_27 AS_28 AS_29 AS_30 AS_31 AS_32 AS_33 AS_34 AS_35 AS_36 PBQC_001 PBQC_002 PBQC_003 PBQC_004 PBQC_005 PBQC_006 PBQC_007 PBQC_008 PBQC_009 Factors CI_group:4 CI_group:4 CI_group:2 CI_group:3 CI_group:2 CI_group:2 CI_group:4 CI_group:2 CI_group:4 CI_group:3 CI_group:4 CI_group:3 CI_group:2 CI_group:4 CI_group:4 CI_group:3 CI_group:3 CI_group:4 CI_group:3 CI_group:2 CI_group:2 CI_group:3 CI_group:3 CI_group:4 CI_group:4 CI_group:2 CI_group:3 CI_group:2 CI_group:4 CI_group:4 CI_group:3 CI_group:3 CI_group:2 CI_group:2 CI_group:2 CI_group:- CI_group:- CI_group:- CI_group:- CI_group:- CI_group:- CI_group:- CI_group:- CI_group:- CI_group:- Isocaproate (4-MVA) ISTD 14318 14102 15283 16411 16564 16792 14318 16317 17010 18045 18373 16419 17079 17989 15145 21745 19185 18562 16442 17294 17226 20150 16324 18113 15250 20650 30661 15396 17556 17787 21068 16013 18235 13109 15231 14916 16559 16486 16959 17018 17838 18817 18700 18913 18483 Acetate 31158 103871 108276 39190 17164 3728 57806 238686 166431 139864 92181 150570 68690 106157 69352 221459 123517 211038 168265 285030 64725 118773 12479 15476 24829 75440 65820 92022 50597 32284 232804 106373 101435 44720 298110 1505 94720 109050 117431 110994 87231 114560 95972 97694 111309 ACETATE - 6C13NPH (ISTD) 16614 20289 19032 19043 27595 18829 20011 30430 19183 18808 20498 18380 20113 21823 25770 17375 19613 20199 16980 21092 17633 17644 20298 18906 14723 16203 13405 16155 15441 16692 32461 33630 16983 31142 19130 16107 17506 19488 21932 21275 16958 21514 18268 19204 22377 Propionate 76260 295088 388872 94806 37184 8881 159874 763216 310618 516366 141267 275801 209309 222866 214621 815832 252493 422959 710688 596027 289213 566362 63615 43246 128654 330153 376263 272748 217885 160465 593947 300209 402726 61969 834497 1756 300298 329640 346914 339821 327184 347449 345696 342567 349652 Propionate 6C13NPH (ISTD) 60125 66594 60877 63249 70144 61929 63615 68191 61441 62424 65337 65184 64934 65273 64769 63360 64287 64084 60680 65766 60958 63803 64313 63175 55723 60003 53752 60952 56729 57755 69210 71579 60358 66620 61850 59411 62107 67278 68449 69084 65099 70495 68235 67904 70255 Isobutyrate 110951 582591 717646 252963 59652 13778 293815 905331 738067 175520 192308 507871 485601 462022 220242 634592 458178 1225376 283506 1573380 463201 896569 61631 63911 126298 427694 361621 651614 316534 256053 1484116 446640 1057877 182651 865668 917 475676 512862 538028 539712 539344 536223 537831 541363 532950 Isobutyrate-6C13 NPH (ISTD) 220662 231170 210194 236943 230898 226559 224913 231331 217321 222028 230864 241795 236714 235646 214738 229233 239609 234020 219792 229775 228687 230437 232976 232996 207865 228949 202039 237234 208475 235428 232531 230792 227618 221021 215283 232009 225099 239260 243550 249107 254914 255664 254542 253694 247674 Butyrate 112253 572606 709373 250406 58767 14328 285563 923040 724471 172776 191256 498333 473663 455662 218723 615564 438553 1222232 285401 1565944 447802 888019 60779 62994 126078 416539 359224 663894 319839 245107 1498129 438470 1033221 177803 866731 723 483774 504470 526815 538370 524622 539862 527024 538566 520683 Butyrate 6C13 NPH (ISTD) 211648 223784 198077 220846 222510 209815 215653 220779 203037 207033 220827 227975 222138 224147 208187 219367 217883 217688 210824 223995 211116 214650 226282 218786 192637 210810 192671 216279 191601 215335 226286 226526 213555 212087 200680 221165 208112 221820 233491 234358 228104 237659 241742 235806 234677 2-Methylbutyrate 29385 80799 92620 39348 3157 2300 34802 76954 10504 20046 10861 27957 99308 136283 12418 58298 70191 253573 26890 292710 88665 124222 10844 15994 24309 8975 21957 110600 44887 37697 63266 68944 130125 35716 79128 677 51640 62967 62879 56022 66133 64140 69747 71570 70010 2-Methylbutyrate- 6C13 NPH (ISTD) 92772 87820 80681 86313 96724 73154 76948 102233 72516 90651 80553 84027 89886 75891 99367 94959 91680 85030 81681 93557 88520 72648 70145 87161 74762 82588 69412 86802 76932 81799 95238 88015 85930 87067 73323 85567 90342 92079 85869 93017 98115 98208 97095 90722 93238 Isovalerate(3-MBA) 58313 135720 181262 64128 7488 3911 52608 171495 24628 38298 25950 51981 160929 238554 42681 123836 112211 478300 46410 552872 142432 208616 26745 25284 43618 13877 41533 211493 74116 56910 116200 124135 251361 69232 192700 1369 106413 131376 121987 129365 124275 130123 124410 141902 120586 Isovalerate(3-MBA)-6C13 NPH (ISTD) 178830 199790 183078 183927 198890 175435 183480 175564 181559 175199 171166 177275 184523 176139 174009 166975 189210 181103 187656 157960 173785 182850 210804 191032 165430 168826 152924 195402 150641 176997 199013 191162 181436 174735 178162 181960 199343 194911 193455 198621 198937 209541 190650 203203 207253 Valerate 20193 114345 257698 31670 6560 3469 51212 142373 61715 19541 33806 102263 103785 88780 27341 153145 89703 266646 38793 244055 82696 170438 12436 7764 25441 34014 24213 117386 54706 41319 126467 75383 211283 43125 166274 381 78633 80987 82590 83760 88558 88595 93067 89810 84056 Valerate-6C13 NPH (ISTD) 113971 140214 113697 125501 145465 122968 115895 120491 120460 116736 122222 138290 145085 127742 147129 131942 129718 135279 120987 131553 120697 139263 125295 125566 122519 120216 117919 134184 126568 129228 124893 118560 134071 109883 132564 128116 123230 127504 130953 131543 151953 142086 142014 134207 133363 Caproate 5473 41182 73546 1424 213 3673 45435 2273 754 379 382 7971 3218 1085 650 28915 2497 11453 987 31967 933 3456 193 384 587 597 682 51653 1815 4682 3567 2733 3461 8456 4810 331 9479 10360 9865 11119 10803 11298 10348 11127 10052 Caproate_6C13 NPH (ISTD) 116014 119965 109483 119498 118527 115045 111842 115776 112717 111598 117234 125547 120339 120077 109675 119271 117972 118068 112416 116494 116020 114460 119266 121651 109187 113877 104409 115410 106571 119018 116340 116701 112924 110542 109834 118552 112326 119771 121714 124284 124496 125004 128650 124339 125558 Heptanoic 1367 11550 38345 132 84 1783 10537 194 83 103 101 143 835 428 91 9783 342 2813 124 8077 136 226 143 90 302 126 181 15702 143 621 231 320 162 3653 172 144 3104 3372 3359 3489 3346 3424 3365 3376 3398 Heptanoic_6C13 NPH (ISTD) 95947 103747 92950 99727 98911 97293 97953 96950 94448 95345 100470 102800 102070 100331 93089 99057 100083 98528 95976 99885 97700 99114 98457 100859 91251 97673 90628 99405 91909 98294 96192 97551 95476 94551 93311 99227 98074 101096 102248 103771 104649 104999 103386 104406 104103 ISTD_13C5,15N1-Valine 1440540 607599 601656 718035 635787 647098 626215 1192814 672515 656059 1539954 501912 403589 446288 453737 696800 990267 902920 739560 340256 1034150 918667 542560 438391 568375 300528 840689 1225579 681823 363726 465399 625413 314386 444434 509732 782732 678104 864861 296156 425863 1106903 1189479 354752 656602 366481 ISTD_13C6-Leucine 2392880 1393541 1410360 1750157 1514038 1663362 1551372 1862632 1537715 1412133 2206337 1242686 978005 1079578 1126153 1514719 2001185 1506373 1574346 756588 1562220 1335896 1325160 1013107 1288206 715304 1978763 1873302 1469258 843472 1087555 1381859 755494 1089631 1103125 1970726 1527222 1712539 718374 1029837 1940392 1818395 849148 1502497 865180 ISTD_13C6-Sorbitol 15129 18128 6290 15891 31835 6980 10551 21206 11548 13779 30778 16622 18127 17104 4712 17729 20232 19394 21167 13097 41177 78907 5104 14829 6088 4260 8658 19557 14808 19543 15615 9248 12123 9548 18809 16995 22739 20483 12602 9965 17573 24620 11125 10324 8354 (R)-lipoic acid 126336 3633 2914 12113 0 0 20083 153764 14473 137881 377904 73395 0 2331 139216 23422 51273 138968 2860414 8610 220773 100828 17417 0 27021 0 72531 169248 1667 0 12121 27453 1082 3243 5020 0 91484 107377 31144 38857 342139 1212632 48123 93406 51358 1,3-Dimethyluric acid 0 0 0 0 0 0 0 1071342 1542996 703483 1426066 0 0 0 166653 1108709 2803094 166642 1158989 0 361272 0 0 479124 656866 184985 760968 1120651 1306317 1941554 0 1100249 181131 0 0 0 810813 659669 550599 658113 502000 495884 497165 424742 438541 1,5-Anhydrosorbitol 86456.84015 79002.21587 113665.969 80110.03609 49533.68626 1913.850647 49833.47834 694191.5805 648341.0049 180039.3298 116589.5776 140315.7263 14257.87129 62468.47077 24395.65126 114058.3494 174116.9062 739606.503 835350.1422 101094.6157 189994.2482 154252.0989 26538.85142 51915.78128 59681.22624 75801.93611 331944.0915 116228.3119 304977.4811 8109.031208 99970.62799 145419.7166 137957.1433 68101.84807 116028.8227 917.9794333 99403.42058 142782.6172 59308.337 57343.43673 245895.6937 235773.3503 97941.29101 118013.1038 90619.59616 12-Hydroxydodecanoic acid 20036.21851 50352.62325 20915.5538 29799.66334 115321.9353 2634.833726 63122.67047 59055.88099 93540.49704 375556.1039 160304.1916 25762.05317 38831.45213 49572.37888 4139.560805 192489.2324 73818.33333 71100.02811 105819.4409 47071.41403 0 62258.33387 30782.88496 69394.98726 51915.04844 52293.60961 29876.80082 46105.74562 89862.10347 69470.06395 56685.78965 15581.46271 18709.0505 32685.32566 79058.75741 1116.84604 134781.4994 116296.2088 46332.24307 78601.33627 98476.74004 91568.92823 69450.27633 143562.7186 81847.61301 2,6-Dihydroxybenzoic acid 130194.2847 67217.0228 840254.3146 7650.315852 7738.656835 1725.840546 172818.8713 1260081.733 1661451.508 1139433.978 212973.9467 362744.1375 912.493731 112698.7164 52120.8067 74052.54182 194520.1344 131383.3917 746210.2711 464515.0562 150982.0036 1266824.464 74482.02063 10458.48225 184640.6862 154022.1609 596251.2251 241369.3286 1170663.852 125181.7249 4035524.672 338872.8838 737886.4037 719009.7247 201988.6717 0 417969.1349 430530.7325 217145.9083 285548.5044 387411.9012 412169.0292 294748.2753 438058.9933 306351.6176 2-Hydroxyethanesulfonate 18079 13833 166301 16688 64790 1119 0 56098 2595694 189926 798376 48887 914 7244 47413 389113 323153 798658 659583 131876 91611 5589403 2214 252927 36769 101828 40145 45226 10670 0 15235 24437 0 22641 4403975 1242 569014 775725 110513 242214 1360980 1286009 215026 541911 188252 2-Ketobutyric acid 88540 322946 508974 31977 53517 15840 56494 139712 45443 362712 184474 83476 72221 31908 14823 486137 386039 410061 391201 428690 1445943 797735 21775 41471 44671 66253 74343 138828 222191 362246 471776 646477 70051 135019 403237 1608 201297 230969 105994 145285 299587 338512 116082 161295 110923 2-Methylcitric acid 111394 77106 95617 52556 4107 46296 52261 143335 68144 63689 563647 44117 27802 43751 35439 70960 122048 160553 108127 52833 434551 707048 35849 38378 45273 31671 67019 213486 42843 59554 40263 71665 27790 42861 32984 70662 74574 108174 29162 40876 144727 225602 32389 70927 31515 2-Pyrocatechuic acid 50211.52553 56713.07952 135473.357 23212.29543 17820.1782 9705.090712 24794.92529 548346.9762 52809.14725 351876.328 232315.4374 302823.1618 17954.45928 29425.0007 42895.37374 174740.1061 77466.93632 121596.1884 293484.7514 80920.22755 110983.0556 89344.8599 15080.26994 22273.17021 32630.66215 12425.90964 400685.0663 94669.61236 44399.49384 32336.37124 78757.5966 84644.8768 26116.21319 23965.03505 116004.748 13284.53495 95883.80686 115458.4785 48142.89687 61837.15038 143912.0226 220404.1363 53455.19572 86538.70904 50738.92152 3,7-Dimethyluric acid 0 0 0 0 0 0 0 7913390 5443343 3753503 2257224 355032 0 0 751977 12865842 5586861 1426644 10320003 0 1758612 17983128 0 494662 5680526 396627 5751164 5093658 22010028 7674444 15618770 950808 496919 0 3389552 0 3244827 2736597 1522293 2146780 2554528 2822721 2516584 3207778 2422915 3-Aminoisobutanoic acid 43121114.06 26443156.02 8691752.746 4049384.598 2475869.858 2183344.176 5528213.08 18514231.24 21286112.08 1543449.71 8049112.069 6766685.119 16345492.9 48383473.44 20092962.41 5874592.422 86225575.99 70033664.19 2047312.631 42892084.75 47052635 5874766.759 4136337.778 14965325.87 7317185.723 2631136.551 1615357.314 9602871.856 6276301.713 14826909.91 7685919.202 32013889.4 37439118.55 27086520.59 20481689.78 10524.06329 16226977.27 16892964.97 15331844.75 16060717.43 16071451.68 15317753.19 14876027.82 15529572.82 15866302.72 3b-Hydroxy-5-cholenoic acid 254160.9004 510223.8601 141994.8131 20460.01603 13275.60398 6502.078714 422412.6752 90918.53063 21709.71566 21212.69076 67541.99339 17537.22063 87981.05612 609485.3089 34331.59974 51785.16227 820160.3991 1915392.494 35789.51943 1937551.122 83519.99782 226079.0703 105460.0398 50538.83524 383388.3958 7976.516782 15702.69843 1007580.505 384606.9317 283275.5971 46926.28951 132818.1466 53076.64174 749034.3607 48635.94519 1177.048705 357965.0186 382551.4378 178392.2766 213655.3211 390145.1477 450480.8109 182124.3212 264333.6816 175423.7542 3-Methyladipic acid 2779.691366 4940.083343 1311805.699 702015.9532 432988.0286 697.3147106 616.4185823 89651.3198 4901102.055 3427350.692 2298554.26 306396.0942 1324.627588 4987.27648 130892.9779 4093029.877 382266.4332 13130.77161 3867581.264 2249.233085 2095398.151 0 30145.61032 777585.2966 38978.7435 1141899.315 2081891.542 0 10684266.72 0 47365.95598 80977.77666 811392.5584 11351.30905 0 0 1873964.671 1465508.205 883196.0318 641979.4014 1528957.215 1624956.496 1582556.067 1650882.591 1243525.89 3-Methylhistidine 4221 1815 33492 6645 0 0 21407 409213 29759 72884 120875 13089 880 906 0 21737 105020 153905 27882 41443 793 27077 0 61694 6557 1100 214131 19024 14801 503 44087 27202 18076 2437 26002 0 37783 47664 14406 21102 84584 94584 20648 33255 14243 3-Methylxanthine 5463864.224 8285473.342 3275475.861 1150840.239 372007.5836 336526.9727 1304658.603 2289168.468 3033579.623 30601845.6 10587479.59 9949175.293 6350803.582 19765725.56 6187908.473 14913904.08 6194172.221 14696817.08 53152215.57 13272888.91 2056126.971 3829074.097 4339063.61 6295298.486 6672865.749 1591064.514 18680877.02 3820203.53 3520447.415 3893497.288 2781979.69 2274840.426 3664784.887 5934412.978 4368732.316 82587.73014 8257129.951 8650244.998 7153390.505 8335154.905 8443010.516 8227684.935 7860414.201 8799985.366 8350935.54 3-Oxocholic acid 45227066.96 49890695.94 18189940.84 7305897.954 541653.0458 2714248.463 3033715.661 38178813.52 13228602.13 38635895.63 48498483.88 13193052.59 50181477.71 56362043.21 23171663.41 37910789.61 51844528.82 276426125.3 24829515.44 60147629.26 37274429.69 19708849.89 1772413.144 25167868.27 4537467.137 3065356.419 14547989.85 10722002.67 35426304.7 27922562.29 19846809.08 35093821.62 21363358.99 25523296.42 52626582.23 5597.789033 31582237.12 33174379.04 32068279.28 32905551.17 31838007.01 31078986.6 30963397.21 32284811.48 33825138.04 3-Phosphoglyceric acid 6239 29408 34337 8017 942 0 8334 63598 77508 30607 151920 5695 0 0 10599 1166 226256 2611 8577 3088 1566 29413 0 0 0 15835 1648 16810 7992 11087 10172 5371 0 0 2297 0 14288 23911 7091 7564 23033 29886 6057 9696 6776 4-Hydroxycinnamic acid 15695 84636 432126 8208 52964 0 1214 141157 11831 139621 214820 47985 34650 5814 6233 260855 58936 416834 199689 452663 77568 127977 5935 7539 12841 3079 4702 115715 93925 108357 350481 532152 25850 29710 413486 0 150927 177447 56305 91247 270819 280821 74445 138161 71935 5-Aminopentanoic acid 14836 53146 62932 7995 20973 1254 3410 35343 26403 383348 181199 168985 17905 10284 36424 48466 35146 79706 1190330 35336 20063 51212 1558 1118 33761 143249 201063 31282 12817 15671 28360 26509 9634 14632 121901 1712 93497 113345 64690 60530 74782 114266 57315 57980 53074 7a-Hydroxy-3-oxo-5b-cholanoic acid 0 3285.047875 9604.764944 327047.612 4576.810844 798.1554195 1920.685362 1749.604071 501935.8215 530012.6277 283956.5671 128899.4484 0 1363.337435 533.9209011 0 29350.06734 0 419073.8606 0 336000.2075 0 0 69857.6946 0 111959.8553 279571.0756 0 427766.6486 1952.33505 0 0 174614.0172 0 0 0 0 0 0 2939.119737 4316.027391 0 0 0 1160.587083 7-Methylguanine 543324.0966 369266.5181 1213891.518 242792.4142 161989.1237 260781.4853 253807.6415 562320.6139 313264.4616 305210.5532 275741.5966 265989.8399 212926.2196 181736.5174 166915.9238 752065.9337 338857.1803 1016953.602 453598.8089 180949.1814 1999758.981 631657.4149 282122.5787 288508.0336 272546.0108 256962.0443 125959.9754 245839.9243 236492.3475 611209.5847 319601.2682 1363988.701 297633.4606 284503.4427 820159.7171 146113.769 630735.7879 623902.8939 469895.6994 536998.3027 538572.5353 514113.6302 485915.8787 585880.7523 533729.5667 9-Methyluric acid 0 0 77804 0 0 0 0 3518569 2694837 4276442 9745228 227104 0 0 135135 6904013 1696571 122089 4642924 0 1235948 0 0 607836 1850 259662 1330964 7560 10821205 0 16366 39565 575978 2111 100671 0 1251431 1541106 277700 520197 2099589 1870896 476271 1137232 435568 Adenine 222630.3329 2248443.845 1694697.575 555182.5958 1713935.146 118252.5416 698440.2887 1645094.894 300320.5407 892291.7016 421976.7583 373646.055 108878.3179 165448.724 456913.2461 5563738.91 2659198.791 777575.9733 1645758.176 599853.998 358247.5061 1122346.178 213625.5797 118657.7273 508571.1267 205233.2589 1081633.858 746448.6044 1751493.05 2795680.268 1215536.749 1078899.92 863926.7713 2057680.465 2267295.987 2838.537931 1639258.967 1866460.751 386069.292 672992.7013 1684775.852 1641704.766 526695.3595 1600197.996 618921.9905 Adenosine 180535.0973 985105.3354 267274.9966 51058.82689 16771.32219 135704.0299 1172024.722 1546576.578 637331.9602 1064705.455 696797.7104 262056.0737 134572.56 212603.9273 527170.034 1211996.768 1020393.027 271381.5345 105038.3196 393502.7497 507149.3496 111477.4216 350692.3288 39114.91299 735348.4014 311881.33 173479.5434 142561.3849 756206.6196 45004.66576 440698.3748 527601.4022 71325.17205 457940.8444 278566.4382 0 602706.6595 564423.7534 171761.9545 333302.6774 590735.7215 602200.8597 288688.2477 597273.4103 260363.7543 Alanylglycine 101015 466845 1529406 104314 64903 0 88211 1364934 102240 711361 735897 258598 138501 101957 28084 766319 642808 2271398 851564 304050 617372 777829 74591 62051 335657 53941 37596 1233370 831765 322314 625492 2620685 303127 507644 510509 488 613855 591568 172573 198031 1198080 1487906 255711 434210 193481 Allocholic acid 2343636.608 5325118.83 2178582.863 548603.9387 316707.3072 391505.4963 280814.2892 3505090.917 5616327.602 154474340.4 51301780.53 106451239.8 3291732.887 6709291.572 15612373.11 53451019.32 1682445.908 6411174.58 152144123.9 5396974.365 3667284.566 7508054.889 1606708.529 3176725.099 4078456.164 2708227.267 54493015.33 5348124.415 960427.723 870149.0821 2910699.943 4416353.212 4174219.096 2834852.891 4062968.093 571.6484045 21072950.6 22211621.25 16830561.47 20000831.1 20490782.06 19826979.66 17638443.81 22068502.41 18793101.02 Alpha-Linolenic acid 622113.1358 2209859.594 1555904.173 499081.2238 532751.3487 238614.6701 803463.7767 7442811.512 1840718.617 16178987.97 6810285.59 2183302.083 966266.6335 1083821.925 136690.8406 48507213.46 808241.1648 1143233.206 11819355.2 887927.1293 4940764.666 691458.0906 1777624.022 710338.9083 1399434.127 2319313.023 1713748.198 411608.9772 193168.803 1756521.913 2981244.405 4685379.083 607163.4975 5745489.606 2759429.628 6955.133886 4758139.53 4665722.018 3472962.997 3728607.371 3776329.345 3443703.764 3650460.19 4152111.066 4147507.309 Arachidic acid 26439103.52 11956597.92 49171872.22 11736988.33 4653713.555 2371570.403 19007663.56 8017956.662 4159913.729 2780817.958 9088000.696 4563260.142 3955109.137 6385453.307 4879580.37 1446823.456 17120196.93 10377792.47 5009589.883 14853162.77 10353397.62 2505753.717 9198778.749 13640872.65 4681361.617 5436032.36 4381322.276 10132604.34 2541799.539 9137561.776 6171506.113 8892186.525 10351953.59 18286208.5 4745165.203 210273.3309 14152521.39 13897436.87 11929894.69 12654203.15 12257210.38 11210005.3 11117713.88 12326572.21 12002626.32 Azelaic acid 265786.7058 2410431.213 507612.515 186686.3081 105381.6498 71868.53517 972388.3536 478076.3288 157890.3494 161934.5166 200635.5719 151090.9909 334796.6133 1129131.889 82293.67001 547255.7918 471123.721 7232954.107 294784.225 2444590.261 563064.8098 3001479.396 117122.6273 221964.6979 1016631.23 56190.78349 113644.2244 5224626.006 1457074.057 1670018.749 271379.6264 830058.7461 134536.3036 609576.6753 230807.27 45539.49462 764595.7483 945440.0235 343012.4997 526385.29 1396613.527 1538212.747 465121.6237 680559.3636 437925.2029 Behenic acid 10105588 2406774 6034367 6193834 2361017 1553097 15925448 2633312 2778013 1943988 2951328 2820073 978984 1168698 3004504 41668 6108853 1276598 1427314 3927537 1121749 320775 1130260 5486167 814757 829050 1675153 3082143 432701 979856 1692545 808087 2189908 1616725 500966 46259 3829834 3997801 3463991 3814063 3735724 3529583 3508226 3799864 3893288 Beta-Alanine 6991.122523 123577.375 533238.5525 36350.59833 224911.1576 1155.585268 9952.002001 99586.49208 32808.59161 35801.81508 117212.2221 40721.21584 40675.06933 14663.27245 12078.88273 216443.2077 80448.72427 669570.2367 125875.6067 803070.5982 74841.54112 146359.9848 6784.610297 6749.030139 15196.01567 17205.60662 25174.05708 97237.98906 195734.0976 167041.7434 280234.9773 438771.536 43538.64367 84104.10261 488349.2654 529.7401038 191945.0989 187805.0585 87485.05046 101106.6948 192006.6287 207298.3658 79817.61833 107936.6915 77228.0397 Beta-Glycerophosphoric acid 0 25085 369232 0 30025 0 0 10424 0 1246 41358 9619 0 0 0 19835 40018 23558 8817 0 0 0 0 0 10162 0 0 3925 6299 48517 21072 21197 11308 0 45627 0 27291 28521 11762 14547 20025 19844 8767 12043 7683 Betaine 66497.13928 95759.10367 826887.7135 288712.2081 78090.01198 8655.271118 32357.07006 554228.033 87450.68952 104982.6828 58551.72248 164841.4703 75309.18776 49706.70815 35180.55563 492783.6557 102236.9174 253272.4496 144866.1417 182918.5623 223446.2692 874279.22 41279.89385 18580.84667 71949.81184 27156.82081 129372.5741 591807.3114 989517.9935 118474.0454 425957.4503 161836.9954 216200.1445 58916.09481 179792.3984 18798.7949 195298.4563 248499.2533 85749.78087 115060.4636 311406.701 365283.6955 112236.0909 186013.9528 97272.64567 Beta-Leucine 446866 6989955 35986265 1989599 3772546 57050 224421 5724730 924004 6429325 4078111 3056453 3451483 682203 734657 20404645 4384361 61941110 13301864 61675745 4260824 7901207 751622 934096 629176 301299 8768537 7616333 11844941 10332569 25629746 36301096 2964556 2886427 40815679 24929 12870186 14334589 5483949 7016343 17554992 16484984 5142263 9296613 6637421 Butyric acid 5239434.258 59073580.42 59533060.85 36192445.59 13715054.81 1850601.145 21827275.95 64972772.31 69346195.94 12075280.23 21554690.38 50344494.75 47918462.8 32166040.55 24777179.56 43131943.35 38899268.1 64411131.13 35444777.21 62725996.26 43210910.19 108007798.2 4573116.108 7025426.971 7658883.807 22139604.12 72782643.44 53263686.58 40273867.47 27177798.41 170368045.7 25695734.29 66181025.14 12874960.54 131156504.8 61553.94549 61291370.1 54056637.13 36267811.16 37979948.69 35117798.46 29673943.8 25321759.53 28509400.88 24741416.41 Capric acid 4362789.99 1936134.987 690483.1093 934749.5928 480052.171 266805.0285 650556.6876 2543926.845 1625846.229 547047.3668 2245465.037 548517.9106 1320464.206 2974320.443 340993.2417 1093658.339 1468343.576 959301.7008 1457963.066 471031.0531 1340094.856 1654492.393 1602374.263 1354954.022 1779244.288 2280390.259 490287.1391 458868.1373 1773983.367 1548757.854 3792362.534 5914470.597 1167296.429 1716607.069 18057793.11 380032.9942 3077315.208 2831776.398 1933564.874 2222256.577 2247454.508 2042082.079 1972349.008 2429969.637 2213680.925 Caproic acid 610984.0164 6345473.34 8216257.014 481434.7554 214741.5535 683431.4615 6071701.416 452754.4839 544822.6197 589947.2295 267677.8481 969318.963 572741.0692 403010.899 396369.7689 3436414.739 616445.5884 1321128.052 374812.5233 3615997.597 345356.9148 512454.5372 240018.2116 231959.2998 307889.5213 481594.9785 2652461.205 7057868.473 566892.1538 701946.9334 1124420.478 1092465.521 889902.9856 1344021.382 1094823.652 191098.9727 2317135.458 2062727.564 1450751.09 1693021.851 1658428.559 1521312.713 1503231.531 1803650.006 1585324.973 Caprylic acid 730792.788 1323911.7 1713644.725 464552.6965 235257.4094 432150.4709 1569947.596 510006.33 961657.6151 361346.3199 528734.7036 521685.4424 658992.35 716763.8999 334617.9724 981996.2459 718430.4637 341647.4579 1463983.06 777262.8771 585297.3073 2542855.382 441081.2633 355634.8402 621264.4719 1092322.217 678104.0672 1126362.429 1208332.427 472229.4809 519543.6588 410866.0137 353989.3815 642874.8642 14607040.25 367887.5525 1503696.175 1410619.339 1035492.703 1197869.938 1150737.791 1111072.285 1101504.119 1300615.628 1203812.351 Cholic acid 3701857.931 6848010.538 4107855.707 860814.5338 408293.7264 578788.0165 445856.5298 4445260.965 7169105.958 189578012.9 60686408.91 137168037.4 4273479.241 8202869.079 18622112.29 83003423.61 2235257.192 8750853.232 180855826 9660657.94 4323242.958 9044894.904 2705522.13 4209026.092 6320735.929 3247008.457 61511172.92 6750663.771 1418113.448 1470407.24 3809802.776 5373961.208 5953422.512 4304644.46 5171189.611 571.6484045 22862178.15 23703497.99 18865780.11 22780013.63 22974118.52 22842217.74 21647899.9 25462813.73 23395211.46 cis-Aconitic acid 969079 808491 758952 1171366 306825 757586 588735 1672700 694269 654181 4545616 531326 365962 764186 643043 450653 1511264 1479522 1068562 403182 6468491 10742778 640799 993454 444455 473434 920976 1595588 633404 883109 439126 551414 455235 522488 675825 828405 993610 1123697 509349 618275 1120172 1986210 500802 457454 350521 Citric acid 64742595 54863656 49922634 80038405 19649145 51623614 40495048 110956936 46904804 44593745 257859600 35771659 24379151 52315007 44420264 30692527 103398704 99315758 73722569 27636264 310879162 421261100 43903422 67603317 29241031 31599317 63760539 109430893 41231111 59834257 29322375 36851667 31290904 34810253 45068388 55487011 65790250 77688735 34204785 41924385 75321942 129035902 33784171 30699318 23700352 Citrulline 27682 95007 2680281 5615 27921 0 11648 249721 23983 179216 560545 279428 17824 10702 50042 312397 130444 390373 482174 835187 132194 96566 6906 62677 15214 52815 24933 83573 96716 147714 342795 1736456 24355 28486 1259618 0 286282 329788 159427 218271 420681 475745 180112 256250 176629 Cortisone 4010062.463 8647939.481 3149815.806 836939.8085 158343.044 182386.9513 1591444.99 750753.4788 1961738.803 230090.0385 178299.5059 700593.8334 986856.9244 1743992.452 92167.92011 3511575.079 2769279.797 10633152.94 342252.5905 11560526.31 233946.6617 969235.4006 651238.1361 552786.5833 3865588.824 288466.2394 93101.62472 9138256.066 903565.3109 5153766.411 1126172.335 2818013.834 952713.83 3841624.872 468929.0958 4439.770641 3152383.014 2508735.048 1316851.327 1845684.804 2055314.479 1872729.721 1549852.439 2886544.427 1714647.858 Creatinine 100006.6095 143677.9436 627897.5183 70116.89586 235636.1708 42122.01035 35056.43749 818635.1588 82521.36516 1961851.415 1888411.065 261451.5231 37638.37672 24295.56828 49635.47113 961407.1549 2027512.978 3373123.949 956009.4847 1028471.235 39291.4541 14216.64163 85229.60196 3192176.987 245879.8599 278837.2102 2830010.762 42385.10269 36856.83716 28392.13454 14166.54361 18602.1283 13323.68004 72425.36037 540970.8071 21233.25791 723604.9717 770454.5484 304077.0245 431103.2297 677378.6199 674083.1237 375267.0381 690132.1447 396728.4048 Cytidine monophosphate 944646.0243 3077802.468 3191032.487 3083509.48 1274661.579 2156726.13 2041816.696 1822298.129 2005866.668 2092437.395 943165.563 1851219.144 2448476.176 2845805.367 2067276.301 2547705.428 3664278.475 2745670.745 2953079.157 3149111.915 73260.48765 7260.857013 2040513.318 3597075.569 1923295.178 2139919.678 2417641.466 1756636.364 2059740.925 4226578.106 2806423.546 2733876.181 3158740.96 2336145.584 4446094.596 1462251.136 3581899.287 3171410.033 3138573.249 2607949.077 2924692.513 1954114.104 2578039.287 2252848.636 2207665.081 Cytidine 56379.48091 124627.32 179858.6599 1636.344233 2126.910712 0 24726.55786 157503.8921 8263.754747 33748.86552 58481.54559 7813.988875 0 2841.38579 3416.355463 46629.90246 150044.4128 307970.0692 177791.6045 5463.996631 74403.98888 73417.68166 5051.886595 0 7807.413434 468.0374048 5809.743991 138562.405 28513.72095 20413.99824 69332.42765 197801.7076 5681.03876 3681.825883 72628.07936 0 28045.73771 61098.30558 976.866 6631.904066 171843.5966 172032.2882 5935.191997 38555.64349 9361.649263 D-2-Hydroxyglutaric acid 88540 322946 508974 31977 58118 15840 56494 135731 45443 362712 225635 80953 72221 31908 7307 486137 386039 410061 411615 428690 1477963 729118 21775 46388 44671 66253 71323 138828 222191 362246 471776 649463 70051 135019 403237 895 201297 230969 105994 145285 299587 337738 116082 161295 110923 D-Alanine 0 125974 599375 26122 222030 0 843 97234 22657 35936 90606 30209 36124 13477 11681 215755 70153 694331 132588 856575 70373 117034 0 0 0 0 0 85035 200485 158848 247673 487607 39954 86280 469444 0 159048 181034 81467 93582 168302 175642 75347 103636 63247 D-Alpha-aminobutyric acid 50211.52553 59446.93072 138757.1722 23732.06506 18870.25582 9705.090712 24794.92529 554072.2948 56086.92177 353236.0933 232512.6396 304990.1483 18182.34808 30154.79772 43309.70573 179006.2038 80680.26514 125164.269 302375.9681 82445.43824 117931.2057 101529.355 15080.26994 22648.41173 33463.94368 12425.90964 401418.0696 97484.61954 45648.8824 32739.68066 92508.25383 90727.40476 27266.03034 24492.60871 118444.0657 13284.53495 98251.42545 119101.0354 48749.85429 63251.83725 146737.3472 226110.461 53455.19572 87391.30588 51175.98631 D-Aspartic acid 0 750101 4140281 266258 1370406 0 0 585789 265122 68549 821826 250368 314419 37887 30965 1533319 438180 5153868 805298 5907739 332838 849432 18026 20965 43541 102406 28625 678403 1353919 1028582 1875435 3316236 268450 562785 3407999 0 1233088 1351849 692554 746525 1441937 1489379 585956 785988 539297 Deoxycholic acid glycine conjugate 893877 1351312 40842 406882 98537 840607 292469 10314391 3588032 62791433 303556193 4528752 991581 1040020 1581948 339387863 1068952 2702895 2898718 3091200 5183564 2723119 314931 718110 636776 1141416 581524 912926 522192 2030556 5906753 4153936 1442016 1330062 1032304 389 19830338 19782942 15570631 18375547 19177724 18553922 17120969 20962448 18481729 Deoxycholic acid 68670818.49 135663677.2 99962461.39 42373534.04 1472621.67 15075247.34 4801661.744 318205382.4 230979071.7 462420055.5 449435198.6 553349295.2 102447651.5 62244504.16 278669480 468843109.6 64172252.06 413936271 398698721.7 130433222.3 553657899 288089124.4 2429914.602 51629075.35 20807362.59 61093529.52 313728968.2 122542560 54123497.59 71165212.71 270697063.7 383397781.5 174418120.4 65066685.01 152498392.7 33574.52766 204024150.5 219536884.6 211779869.2 218748417.6 212885175.8 208986649 204942330.9 209984884.9 214451821.8 Deoxyuridine 88941.9032 357295.6789 342356.0253 58976.32195 145566.0792 0 229022.1704 284063.2622 170825.5173 95800.08063 27529.4991 134520.9355 228677.8193 94592.36261 86321.05352 384722.4571 122069.0067 511589.8267 155113.2247 1824863.866 158782.4231 447965.1621 74642.63174 11245.35072 81278.2475 14341.73645 140314.9217 167560.6121 797899.8813 294256.3693 1514874.142 667677.0709 212068.1295 237207.4694 1526926.177 0 310590.4516 252690.6921 230624.3339 297997.1185 256307.6978 311307.5237 389996.8181 342811.0972 375407.4147 D-Fructose 101599 245930 455403 92968 368825 1088 63493 1798326 326157 390280 1034125 653389 42593 114638 88618 947473 455360 1864070 5251311 155789 2489680 2663995 92243 327878 113707 267678 365755 1077117 2459104 55507 652175 166160 574275 90414 506886 0 542476 699974 172648 240672 1392613 1861358 251616 487731 230387 D-Glucuronic acid 39674.35149 288620.4481 273102.6497 46240.14977 292300.9365 23606.03267 57861.00237 240045.9716 103551.507 1387036.473 7203544.751 944385.4225 111721.9068 34746.24613 69175.71171 1939541.352 237801.4059 880842.8189 568755.6674 350119.4473 1027709.511 797006.6976 40083.62884 1008867.419 76469.65391 149489.6117 72673.77707 127033.7648 146631.7949 78712.53612 305485.6817 657087.0157 105289.6517 79746.31037 312711.9696 0 351223.4755 414705.5147 156843.384 280821.0779 644999.7235 776393.1776 210142.8078 402419.2634 226068.746 D-Glutamic acid 7292.826127 366342.4126 1350925.711 57596.59261 607705.8992 9893.147138 86356.77564 267943.2592 127780.6738 87390.34197 220679.8872 122879.6064 81931.08658 47480.70103 60862.90846 443792.9736 657668.2779 1048969.236 197228.9527 1000814.491 321958.2889 601320.053 15072.5982 20461.39262 41806.89983 38333.66806 47302.7214 115190.1617 249682.7143 454674.0592 770453.4933 808021.7447 174002.9587 110705.7723 1278695.608 0 396313.8651 379251.8707 205591.1708 220977.0253 301601.4302 272976.7773 169183.9686 174108.6695 143862.9371 Dihydroxyacetone 218023.9017 324096.9496 883079.5004 246385.7029 258074.7849 114731.7878 172094.8207 694073.9252 711331.1248 2712335.488 361633.7767 226493.097 164468.1761 220251.9173 210797.9076 3539471.42 240114.9072 442697.6524 4714423.816 388258.309 246403.4957 238493.9354 150026.3956 163838.2557 189368.1189 189033.1692 943367.9632 199408.2631 426964.4969 249426.1004 674285.9842 414001.7615 186288.1862 252096.197 1025198.151 170225.422 530002.7122 624125.3463 290329.5827 355944.8614 419559.9835 379592.1272 287551.1203 445504.8522 328599.8077 D-Lactic acid 240037 300694 1019149 230322 243857 75728 114411 829590 622948 2666131 400166 132592 120261 111151 117107 4466557 256279 416219 4086930 429347 158560 257207 119796 145850 198870 132686 837621 178857 468668 258550 572097 398091 112333 79463 1203837 140048 510068 502014 205991 332933 571354 463517 215755 518725 244468 D-Lysine 25808 599731 1811632 261729 105605 0 163460 384218 158585 398755 154679 325673 210129 60814 126703 756931 336760 2508459 767364 3198485 216682 14529236 131246 54476 113825 290159 435567 409304 709949 352978 1634964 2451105 592579 430980 1362520 0 791627 742803 626349 669904 654915 641962 637504 623065 601705 Dodecanoic acid 128372268.5 30282962.37 5257568.678 4642288.752 2586704.958 1313667.269 3932354.407 23504372.84 9849708.905 1766218.598 12081089.41 1349338.217 10004895.32 11967085.55 849604.4902 4939114.827 17169820.34 9078035.797 5990872.893 1811519.415 16172131.85 8839641.694 18610294.75 22389469.17 29404604.23 13572046.64 1036303.56 2028292.215 6390719.969 10067190.53 26656978.03 39849579.24 19970627.1 52819537.75 180150379.1 803935.5132 32462022.63 30114893.56 22480658.59 24984161.05 24453583.66 22068136.42 21933682 25297570.13 23744623.99 D-Ribose 5-phosphate 1788437 4354285 4028666 4038407 4141155 2859194 2876975 2723317 2772091 3046362 1722442 2325634 2959233 4143991 2467279 3073379 5122171 4161101 4306812 3933332 247236 46458 2255732 3860777 2452794 2280117 3385724 2947361 2939542 5273144 3805989 3769464 3484069 2880993 3359591 2248285 4159839 4450218 3813561 3576490 3712129 2960552 2962219 3022631 2882452 D-Ribose 70625 307344 797982 51512 34569 3405 37584 276626 22804 409455 294312 404001 97426 31037 50597 612826 204800 1642152 1710384 1381453 172842 351267 19187 104115 73468 11874 344143 323287 626194 248401 794015 656007 116615 113414 383044 0 357691 435406 149285 187606 709518 735390 164824 370451 132118 D-Ribulose 5-phosphate 1782219 4462566 3723016 3511688 2968794 2727579 2723509 2723317 2740341 2918749 1792360 2399899 2345968 3711771 2491651 3052841 5281758 4156220 4162480 3659954 247236 78526 2255732 4383697 2440143 2479145 3430836 2948109 2891302 4997255 3709762 4015178 3546809 2880344 3359591 2288485 4678761 4796694 3968563 3604814 3694355 2960552 2963101 2854426 2536667 D-threo-Isocitric acid 64948052 54973643 50109335 80525800 19738539 51623614 40867558 111035187 46961959 44900913 257858330 35847149 24451664 52634431 44676215 30328887 103563173 99465795 73890277 27708116 311032677 421248095 44023930 67695573 29619891 31821181 64033594 109737719 41238706 59856508 29347010 36871745 31350645 35362109 45086479 55735919 66021948 77591999 34219173 41934603 75545881 129217282 33775926 30877324 23887278 D-Xylitol 4886.000448 14075.45664 105994.5283 2516.793215 9739.350912 354.6558959 1902.338678 24047.78128 2028.008325 27057.3274 14128.16635 44776.04401 401.8311517 6012.348977 975.2714512 299190.0744 35560.46207 46838.99083 108723.8017 33740.33084 10647.09828 20691.90994 829.2807026 81299.70721 12223.20164 974.2601053 6280.725362 8960.697504 12826.03457 3835.824403 46105.65542 39679.14557 16496.45158 9646.77715 17097.24967 0 34881.57971 38699.94887 12318.5413 18614.48288 60586.20507 85462.10473 11716.66111 31425.57971 13766.69188 Elaidic acid 116660664.6 256309333 285843176.4 69475153.87 121897309.3 13780669.94 169760206.8 296283239.9 205186281.5 182448127.4 434223867.9 177853131.9 142563161.4 227371663.6 18192565.53 371602652.2 217545626.9 347261306 192006163.2 70592068.43 348684573.2 94037248.12 286974165.4 120857258.8 162895966.6 279354679.4 46077970.35 141797446 69786260.77 313332076.7 320021000.9 333581444.1 221786536.2 339843831.7 385978069.6 318916.8423 294265849.6 285798443.9 237908213.3 254219473.3 249854142.6 229481561 227374185.2 254168958.2 248157558.5 Erucic acid 4985758.344 2862612.184 2795317.598 2498005.793 997374.0894 258996.6059 2566952.384 2396483.467 1837858.781 3734457.389 2378323.087 1277308.064 1238406.791 3111060.335 2163185.304 417698.1814 3264923.711 4805647.113 1249136.501 4190414.231 1645033.753 389449.8809 2254630.775 2582161.873 1494672.678 520260.3446 397805.539 1857391.673 521005.1413 2947061.724 1352016.389 1539905.908 2074620.499 2752621.784 3571513.672 2869.610901 2381747.855 2379371.427 2143647.807 2185159.728 2092026.771 1933346.123 1918865.821 2039900.334 2059163.181 Estradiol 672205.5089 2954081.833 1389367.452 719594.8365 4450564.473 3384.959127 77538.61779 406145.5299 11193.25273 72417.06608 89124.53331 466824.523 691404.9689 117842.8383 1681.333302 119620.1877 710054.3296 1030894.196 1377371.142 486232.2771 146512.471 235406.0756 598031.8118 0 564979.1369 47503.72942 133394.9407 509121.0667 1164033.204 732219.1578 1870850.523 2203186.672 125317.0846 412473.9202 1206828.786 3040.404145 1170594.709 1114707.694 412711.805 819087.0927 952537.436 882088.0104 607002.0984 1235237.39 711609.7203 Fumaric acid 22365 32768 87567 9361 22077 6725 13566 51342 11059 29885 177403 46442 5154 10858 7894 115020 29162 58592 41373 37949 117861 97331 5538 7047 15200 10077 15281 36237 30668 18928 110817 33362 11205 11384 469541 5348 42725 47389 17282 30676 71916 95618 19804 46930 22178 Furosemide 4397.817918 3054.754443 3749.802544 4528883.59 1265.766781 882.2728956 0 3783.69481 0 95148050.69 67827576.07 120316963.8 13474.7191 102771432.4 3195.256796 4445.86373 59154167.64 3575.017391 0 134387448.9 0 21071370.58 49914.7166 12971.71088 1940.667225 1207.727504 399.9903101 96552842.81 1855.062898 68137567.92 46118447.47 866.5352252 22595170.93 170373008.7 2726.786387 1145.060213 32288375.72 32117625.93 21824560.41 30200398.75 32910660.1 32388277.18 28215374.33 40587887.13 31343753.67 Galacturonic acid 39260 277891 267729 45469 298478 22788 56068 250869 104996 1384460 7338903 942714 107938 26444 66253 1891044 231502 861319 575408 406075 986599 827466 40084 1004029 73292 144406 65875 107313 139960 69347 299386 618103 99405 77189 247156 775 342546 407591 154239 269900 656096 748672 202757 396609 222247 Glucose 6-phosphate 4551 32322 57246 0 0 0 4018 99156 41936 79568 142754 68805 833 2074 23764 56033 77526 20533 33414 8887 2051 0 0 3840 5099 24284 7122 19454 6709 23953 28150 15980 1692 5681 24009 0 29594 33914 11125 13582 40409 42978 10138 22900 7863 Glyceraldehyde 221744.3178 327163.3107 931169.3676 250323.7169 263098.58 116193.5058 175422.3309 698425.7196 722682.6892 2759494.188 363176.6026 238016.4086 177103.6108 224809.1161 213803.9756 3590692.627 243497.5933 444800.3463 4740174.689 403227.1072 250291.706 240384.5669 152854.3317 196659.1548 213222.5349 193554.6963 955051.3506 200764.3365 434043.295 254987.0237 681552.6148 417632.0534 213041.6923 256324.7668 1067866.089 172560.2247 536133.1834 629685.4171 293708.3417 361029.4864 422291.3232 445481.807 290606.6953 448726.8515 332645.6487 Glycerol 3-phosphate 0 25085 369232 0 30025 0 0 10424 0 1246 41358 9619 0 0 0 10891 40018 23558 8817 0 0 0 0 0 10162 0 0 3925 6299 48517 21072 21197 11308 0 41825 0 26054 28521 11762 14547 25824 19844 8767 12043 7683 Glycerol 42364.10655 94061.66902 292948.9938 60315.02028 48581.52242 24897.90485 65864.68325 95924.62391 46724.00007 48799.2546 419306.291 75788.04188 17927.18553 53779.9949 52409.97393 235602.4989 97571.3928 82079.9413 241137.7805 72464.03198 93025.88198 100646.9653 35585.69047 30622.96549 227360.8397 24958.89778 47704.48127 66150.20343 91412.01754 62403.06805 249030.6489 218033.0325 78141.02936 66368.37366 330231.9362 16947.73737 199098.3543 247427.2338 94127.43152 131046.1197 248547.0829 240930.224 129990.2485 204072.7867 125390.4847 Glycine 0 3079.246292 15185.22722 0 7963.229972 0 0 367.828666 0 0 0 370.1375773 2668.973687 0 0 2325.240966 372.4898848 11948.62195 416.0800101 81873.41382 879.7473313 35811.53919 0 0 0 0 0 0 10027.01261 4431.68665 34105.82354 12297.86066 0 0 141515.3338 0 0 470.6835889 404.8645223 0 0 345.7529575 823.5179346 0 449.1978994 Glycyrrhetinic acid 1958032.547 4586894.404 5747256.269 1707347.092 637800.27 593072.1583 1644675.489 4571857.208 1668861.168 2474115.128 680898.2618 1827137.802 1904695.946 1522142.786 88182.53094 261046.2785 2498146.002 4272960.233 2826975.237 3252510.603 1794028.247 72049.88583 61741.39617 1215157.113 1804164.402 202445.7237 96677.91069 2743685.018 1357015.397 1654114.935 4355270.298 5180815.569 2912371.066 5055314.725 2264853.938 14081.71008 1989142.325 2091677.304 1797429.986 2141744.556 2280062.334 2460507.296 2315202.816 2610207.645 2524306.673 Guanine 537.9168444 129475.1555 271848.1957 21016.43044 98200.66001 590.2971422 5335.978278 75877.53989 0 8641.987564 1309.976571 32618.90292 9503.632271 0 2151.116731 43891.07517 20443.16748 57500.49761 231064.8175 114051.9309 955.7399456 111358.8374 1198.064539 1072.92114 1141.364259 844.3126287 9864.565955 59875.83108 140648.361 200268.8563 391892.8997 453839.0607 39300.57532 65131.70788 427210.9658 244.3426012 111698.602 144305.8188 47783.08277 71437.09031 129350.6102 121530.2648 64277.76437 86516.57182 56139.49801 Guanosine 13532.5177 284366.2344 170183.2595 8300.866196 9452.157791 3629.24893 92383.14658 920951.4291 25947.24552 209133.446 347591.4239 326234.7918 93515.72703 20846.92739 61962.59124 689300.1252 165283.4642 231808.6683 174545.6618 236283.0771 113110.266 267124.642 41406.9967 3488.718861 15686.08785 21539.40584 12220.5918 38680.16705 248584.4863 4721.896822 418285.3716 1322085.653 7531.174409 46110.54911 561512.003 0 223178.7462 239489.6451 98651.67782 143020.6159 298785.1447 335627.3693 122001.3079 176494.5185 125522.103 Heneicosanoic acid 1841959.599 198051.5102 984508.135 677913.1624 261551.822 217788.1246 1081504.407 593159.6801 382807.725 62432.28755 499889.3304 150026.2312 212279.6217 44774.77595 318591.1194 0 974742.1576 10853.40781 72208.53169 284560.5646 107717.574 65325.20678 309731.3763 661490.4551 8618.965005 118634.6905 106797.1953 363816.366 140727.7193 33673.47468 121859.7607 11615.58495 487624.598 178378.0707 0 27701.79258 582471.2985 591241.6814 536718.5287 553735.3377 506754.1793 433884.1396 471090.1613 454684.3702 485080.7441 Heptadecanoic acid 72289570.11 23210540.9 42677648.35 11648332.42 3857663.134 2999236.137 13213123.37 29036303.3 4237868.693 2550534.768 25632112.77 22120529.52 51553553.39 46389125.31 4394382.984 7435785.244 14556579 89789577.82 9133972.508 101827372 34068087.49 7304684.641 48600677.02 40815575.06 34444731.63 12950891.82 2815588.778 12330194.82 18173488.1 19394719.72 21928834.44 23155981.67 39543898.23 24154897.94 33653678.87 434838.5311 40442031.91 39215105.75 32198607.52 35025680.28 34020355.77 30926377.86 30813289.55 34434874.34 33615848.57 Hesperidin 0 0 0 0 0 0 0 0 0 121237 0 12539196 0 0 5120191 402980 0 788 9140902 2983 0 0 122423 0 0 0 4178 0 0 0 0 0 0 0 0 0 694245 685688 502020 642580 727739 672652 589496 712673 585919 Hyodeoxycholic acid 66920915.91 132832932.3 96356991.84 40433063.21 1390080.467 14675157.97 4633215.985 307195415.2 224810494.1 437147974.8 418637823.4 500117659.4 97581661.18 60493858.16 273295173.7 416380896 62271864.85 384737397.9 386051684.9 124959888.7 536313270.8 266337557 2355217.057 49999404.54 20114506.62 60415324.92 302386509.1 118195133.8 51449589.38 69828144.32 256447566.8 359239752.5 168519691.9 63324257.3 149323086.1 31588.58586 189592744.6 207846292.1 205184153.1 210350885.6 203773526 201291380.5 200137188.2 203432624.9 210700975.1 Hypoxanthine 4497 851065 3414888 73029 276641 0 65278 453560 0 170819 1402614 368594 30698 0 135894 198099 559844 0 2143038 934173 485924 221777 82502 0 0 0 65236 250797 886306 631623 4729436 2901693 32993 366544 3146148 0 929758 1021168 302103 484167 1072433 1080358 452492 908009 433953 Indoleacetic acid 67757 16168 169188 0 0 0 0 2744326 39049 91791 69849 124246 56239 170095 351637 1407258 89027 1308533 935465 258083 49765 150160 0 92022 0 0 85616 16922 95656 8080 1071565 1879822 57902 29308 268593 0 262696 281404 153616 230993 268716 271246 172564 265724 183499 Inosine 1340.371532 870177.7391 652111.7911 1758.526452 10277.90987 5888.292034 79838.2056 2949501.928 140285.2583 581860.2541 1380757.977 1532659.908 134334.7965 74454.5773 628204.5983 2106530.259 741833.8915 0 538385.8338 453077.3789 423980.0431 336050.278 77189.96709 5138.2186 31698.45673 316044.7836 18245.30923 37563.18344 548908.0416 1263.393273 2085550.402 2154736.278 5444.59315 18036.43108 655724.4387 506.7468922 659088.2275 679105.8373 273042.2073 421095.5524 732657.5242 740530.1691 394723.7028 639262.3627 381804.0262 Isocitric acid 64939905 54896694 50102186 80369939 19734853 51625636 40818613 111018090 46935831 44903728 257808410 35826874 24445720 52629610 44685611 30694754 103564245 99495631 73859570 27706006 310979144 421440411 43862989 67693566 29612050 31783364 64046845 109702331 41238851 59911470 29354152 36870788 31351746 35345189 45093991 55734558 65989849 77603055 34215425 41807652 75555399 129210038 33853278 30825104 24027248 Itaconic acid 21170 65627 96015 0 0 0 13599 31780 14264 77535 94109 0 17040 0 0 97183 95816 81229 118160 91214 243163 119921 0 14222 15015 3023 29203 43763 50864 77529 99592 99227 19261 26460 72580 3026 48185 59923 25121 34676 74459 92477 26166 38869 24816 L-Alanine 6903 121363 536464 26122 222030 1156 9952 95787 22657 35106 98189 26848 36124 13477 12079 185680 70153 643482 128566 801290 49150 117034 4093 6749 10807 17644 23552 95550 180101 111594 255288 490948 39954 81306 462415 530 178088 181034 81467 98073 193582 207951 78982 103636 63247 L-Alloisoleucine 393111 6989955 35986265 1991121 3772546 75598 225157 5724730 924004 6422085 4078111 3058159 3451483 682203 734657 20404645 4384361 61941110 13301864 61675745 4260824 7901207 513199 934096 635637 301260 8769340 7638874 11844941 10332569 25629746 36301096 2964556 2843038 40851861 24903 12870186 14334589 5483949 7016343 17554992 16797783 5142263 9532482 6637421 L-Arabitol 4886.000448 14075.45664 106553.0772 2516.793215 10084.44133 354.6558959 1902.338678 25418.52689 2446.596921 27057.3274 14128.16635 47776.39558 401.8311517 6012.348977 1172.583006 300721.5763 36157.05297 46838.99083 122013.1507 34687.66518 10647.09828 20691.90994 829.2807026 81299.70721 12654.51622 974.2601053 7248.062071 8960.697504 12826.03457 4014.904457 46105.65542 40048.81066 16496.45158 9844.244876 17097.24967 0 34881.57971 38970.08189 12318.5413 18807.90412 61146.04615 86238.18069 12071.98992 32939.98649 13766.69188 L-Arginine 12628 936628 3090281 358310 332338 24180 243464 431553 283293 504895 178558 375303 394943 70433 123064 1326461 466625 4670627 1354001 4321912 206063 2955330 118920 62489 206255 237880 132107 905680 1111516 1096389 3707772 3180148 858939 771248 2082579 0 1343533 1289862 1073001 1099946 1036254 951464 990978 979312 877887 L-Asparagine 0 53563 70555 10394 69657 0 1603 4226 1458 1314 4278 2217 43684 9825 0 59815 9616 529153 18703 98968 2999 23978 0 2250 1025 806 0 19985 11480 57853 187472 33901 12285 22732 43043 0 45175 45540 20880 27487 47231 42035 20148 23621 18991 L-Aspartic acid 4062 750101 4140281 266258 1370406 362 17946 585789 265122 72628 821826 250368 314419 37887 30965 1533319 438180 5155932 805298 5907739 332838 849286 18026 20965 43541 102824 28625 678403 1353919 1028582 1875435 3316236 268450 562785 3407999 0 1233088 1351849 692554 746525 1441937 1489379 585956 785988 539297 L-Cystine 0 5560 86256 0 0 0 0 0 0 1668 2031 7515 3489 1580 0 34366 2219 142348 28428 125211 5928 171647 0 0 0 0 0 1250 22710 807 52058 51322 0 0 147610 0 21518 22670 8209 9088 29986 34830 12850 24031 10930 L-Glutamic acid 7292.826127 383383.8229 1368091.175 57596.59261 619371.5761 9893.147138 86114.29946 273784.6589 127208.3244 86490.05491 216960.6622 143495.2511 101427.4361 53158.79203 60862.90846 441483.3264 653117.759 1053778.637 195609.685 1189265.387 352740.6191 1015538.574 15072.5982 20461.39262 41806.89983 37969.70453 46947.87518 113569.9138 265211.4011 466907.3602 777763.2802 822825.9885 173590.9277 110310.1959 1517336.864 0 395604.6162 378045.6758 204914.9505 220524.6269 298842.7417 271259.2311 168318.8003 172896.7869 143672.4929 Linoleic acid 11086062.15 62479500.7 24799740.37 7306573.402 21964911.27 2329583.347 28330667.04 94667277.77 63754779.76 158615287.2 120035625.1 49322974.81 16682140.21 24948624.78 2473156.703 345128413.1 26670156.34 28125029.32 131340045.6 8250739.311 112797399.8 24431176.17 25401071.82 11351317.86 19170366.68 71363681.15 21031062.72 8338629.504 7363175.516 60833050.8 96046448.76 73913178.68 17673925.73 154235125 114043873.2 138413.9895 73834425 72824702.28 59794757.68 65144660.33 63935706.29 58912522.13 59325679.55 67293200.02 66515417.02 L-Isoleucine 389738 6989955 35986265 1991823 3772546 101373 225803 5724730 924004 6427740 4078111 3055013 3451483 682203 734657 20404645 4384361 61946921 13301864 61675745 4260824 7901207 389661 932378 635637 302440 7014865 7616333 11845248 10329285 25630865 36301096 2964556 1856028 40848384 33013 12879096 15005449 5483949 7016343 17554992 16484984 5197503 9532482 6637412 Lithocholic acid 94122963.56 86891923.94 67108402.52 29958262.4 2871190.263 16908737.79 18183330.36 217800341.6 98843645.2 25615214.49 80449624.92 121170025.9 129186380.3 135348108.6 145477571 76480363.96 48107935.52 186068805 26525785.62 255210895.8 295375518 100111354.5 14808520.69 54727018.2 34927721.84 26881256.27 77212398.31 230622082.4 33005490.14 76254898.84 172769621.6 227605645.4 141409703.1 118651599.8 90438688.82 7778.31383 86504732.09 91434325.47 89511959.12 92136289.75 89719967.72 88551581.84 88454544.26 91173160.99 96108102.97 L-Leucine 868826.6014 29650310.52 102077369.9 3784977.593 17519897.09 198440.2596 495097.9305 14520478.78 3808107.296 16331668.32 11701068.93 8704416.98 10965129.81 2354214.084 3258822.05 63664983.36 10532569.37 161240160.2 36990652.17 111054446.8 7212774.34 21022816.25 3019001.232 3335465.775 2987981.309 849850.5567 20900858.57 19662915.4 33368939.51 29846341.37 69218764.2 100288317 9589232.793 10310950.76 98233440.92 91728.73288 32185432.31 38155596.59 14825563.82 21322822.4 42183053.32 39414044.64 17608502.71 31683577.74 17683846.04 L-Lysine 15701 599731 1811632 261729 105605 18064 163460 384218 158585 398755 154679 325673 210129 60814 126703 756931 336760 2508459 767364 3198485 216682 14588855 131246 50252 106233 290159 435567 409304 709949 352978 1634964 2451105 592579 430980 1362520 0 791627 742803 626349 669904 654915 641962 637504 623065 601705 L-Malic acid 144630 239211 678929 88482 149396 68859 97506 417911 112878 224364 1329517 358596 53903 60322 76131 812892 216165 398302 341739 219186 867766 862922 62847 65741 82405 92535 148138 274540 199582 152782 849834 212260 71128 85378 2926027 50442 283126 345261 129016 208583 486341 630540 155295 291038 162946 L-Methionine 157369 3041530 12351102 326910 0 6670 127572 3028674 214799 2718825 2578007 1420243 1286380 364473 200514 8921458 2816229 26686308 6884443 20752632 984056 5326717 182257 380917 541968 16743 2654647 4176222 6699829 3364523 10822507 8860316 1638610 1687757 5738276 0 4484583 6122795 1543539 2382061 7416974 7652038 2005207 4534616 2002550 L-Norleucine 874242.3949 29708135.6 102513495 3797153.161 17590327.03 199890.1314 498797.6404 14558211.93 3820397.842 16381257.32 11730404.2 8730288.069 10993022.04 2400073.708 3266733.356 63979889.48 10568182.84 161784399 37071508.41 111571795.4 7237189.425 21073670.78 3026891.485 3346127.203 2995672.083 854172.3653 21053123.65 19710699.19 33460617 29908877.99 69405748.85 100806797.8 9612844.82 10348957 98522270.18 93840.40132 32271546.83 38282912.55 14872781.24 21396734.25 42356797.7 39520592.63 17726838.76 31801437.1 17747111.36 L-Phenylalanine 867623.1614 19422629.46 96615816.39 3099373.249 11065380.14 164031.5741 588676.4148 12736501.36 2461351.486 25598506.71 15034396.84 5956290.417 7031254.248 2130179.021 2623462.109 48741036.12 8289258.489 96100751.81 33604853.61 109279193.9 5443530.592 11433056.52 2330845.187 2244631.795 2590598.387 1248189.542 12194341.76 15228653.68 26515023.51 26436765.79 80016813.26 89559758.68 7450213.303 8793432.643 105760504.5 27440.54461 30391749.02 35057045.06 12306316.76 18834273.4 35595902.87 34557802.41 15822501.86 30524200.74 16146505.94 L-Proline 205365.6013 854402.2099 5334863.341 81784.1504 288690.2348 24159.49276 139247.7565 1701775.305 467591.507 995693.4591 574530.3417 740195.6842 205468.8943 48921.34207 118526.5081 1098685.106 780264.8005 3105332.454 2170790.274 4669835.318 427459.1745 1069278.229 123676.119 11406.9811 196056.1411 116961.5322 1029962.087 1036306.532 1253250.455 797579.9663 2794800.797 3059682.334 177725.9328 512725.5284 2722295.947 2854.428603 1116892.662 1438137.867 459596.1585 664090.2902 2095332.73 2536182.545 591035.035 1082468.936 592132.0407 L-Serine 53226 1045365 3806435 134763 441355 3122 28655 556188 33769 118847 446712 286359 619570 132602 36072 1416255 518705 9215788 1399429 6241984 741328 992676 62143 60056 134115 13865 32124 1576646 1671364 1076308 3707918 3330097 463853 398083 3585743 1179 1072083 1314342 588878 806323 1682910 2164423 670920 922359 628165 L-Tryptophan 224686 2094778 9730292 191512 331181 13946 87127 4771762 307202 2487841 2595885 4204507 786771 285783 336671 7148113 856728 15554797 4967690 14934936 519602 1839483 179083 279293 301781 132078 3608671 2137508 3912035 2630782 11113433 16759644 96034 980328 14554147 390 4348374 5263221 1614204 2533071 6850932 6693773 2144055 4335563 2135807 L-Tyrosine 413266 5455528 27183488 851830 3213083 42164 240243 9106160 899971 8565727 12847146 2630882 1880317 478751 555202 16176735 3245395 29052912 11655260 29112257 5040979 7524964 535067 633425 596490 355331 1244057 6655670 8336675 7308627 22365482 33802832 2020510 2372374 26737907 6532 9408721 11350936 3544694 5428576 17095759 17549251 4639154 8188024 4541201 L-Valine 418595 4471156 19331484 1093883 2228716 51095 137103 6534738 842953 5348976 5696361 1965451 1672203 408110 1047687 13871316 3073695 44613252 8545741 38049872 2605438 6013568 521309 634693 416450 295739 7358085 6439657 7294124 5310627 14767931 22044324 1561557 1753109 23049119 1851 7068328 9251620 3181819 4590646 12167581 13394679 3844553 6923621 4082977 Malic acid 144630 239211 678929 88482 149396 68859 97506 417911 112878 224364 1329517 358596 53903 60322 76131 812892 216165 398302 341739 219186 867766 862922 62847 65741 82405 92535 148138 274540 199582 152782 849834 212260 71128 85378 2926027 50442 283126 345261 129016 208583 486341 630540 155295 291038 162946 Malonic acid 11388.36294 23978.33935 42144.1719 3246.028409 19899.20621 1608.945954 4736.387051 27446.91257 2866.6811 45324.56812 294066.4641 551402.9066 4982.030695 6655.366963 10102.73749 104271.2668 9138.702308 67896.96708 183354.7647 43575.43626 687725.0243 91931.54465 749.4353293 20002.9398 4905.103395 9345.291756 46359.12716 35811.57414 14614.03807 3592.691299 30086.56286 40024.20766 34255.49361 6529.161289 356759.5983 367.27907 40919.04319 58497.34128 21358.05369 37907.57511 95841.90433 134741.1493 31329.00317 57959.44821 29052.21938 Mannitol 32148 520634 2845035 84947 402404 1586 69740 933678 56522 915857 1445546 277520 201520 154747 71068 1556902 294031 3120918 1279402 2137321 596696 846825 60798 68298 96504 35959 138046 730124 900709 774681 2185299 3476180 379092 300768 2911808 187 1010459 1151935 399843 584518 1812497 1923375 504878 860849 479554 Methionine sulfoxide 15967.69899 321849.5397 1010714.757 42555.72881 649217.1431 360.2006929 3762.198199 86449.43448 7464.087811 51172.88845 61906.04751 94688.42547 111848.0833 21738.95772 2283.884604 191711.6588 29761.78187 832998.8027 228888.4835 434459.3271 153313.1667 275687.6073 20920.64409 5042.006261 6924.764522 13975.93399 51970.09993 82753.36119 124815.5629 246199.4379 156723.7555 1112776.698 46275.22344 53524.24914 2826991.974 338.9267271 169645.5353 209903.2691 96550.92251 118410.8456 271423.17 309737.8861 109450.0371 143926.2352 105895.8114 Methylmalonic acid 262061 939783 5591123 121876 340173 152620 258579 2023054 193921 2254579 46066620 29717355 232907 106148 193092 2298820 957600 797401 975105 881747 6389539 869924 107364 124557 138721 771532 28325665 238015 824544 604774 3367670 1124394 168978 176305 21234052 77044 3590006 4259790 2187818 2752036 4743058 6071626 2323853 2957300 2235788 myo-Inositol 0 6516.799517 14298.84133 0 7446.631224 0 0 24457.50804 964.3650937 100166.5254 21962.95246 1817302.85 707.0587734 380.0306466 70204.2225 14550.01214 9770.513495 24161.01752 2618154.801 42069.73641 47824.32797 167751.8975 0 1235.215289 0 12233.39372 0 2326.319218 12238.03218 3381.482092 39230.47743 61454.07476 0 0 24455.10908 0 100697.413 143100.7113 42735.52998 55424.46086 198379.5672 265477.741 46571.15494 67877.42999 39809.4646 Myristic acid 121967879.4 49751395.56 36856692.85 16104066.78 3976975.43 2282667.592 14738600.19 75599280.82 7782970.118 3962972.454 62804216.96 7626229.975 52894797.71 47859603.14 2230837.218 26525205.56 32804580.24 61002699.91 25384350.22 15371322.65 38622069.68 12264400.31 79097306.59 44741102.06 70838792.45 62002934.66 4714925.213 8368972.302 39976777.45 38056559.33 129663817 113523684.5 107954114.2 74696225.49 119903351.9 775171.2437 70984553.94 67066336.55 52466573.47 55420397.33 54201794.8 49470616.3 49166342.71 55803231.53 53813934.65 N-Acetylglutamic acid 149082 4811709 18092640 116127 1277960 21455 574378 2410775 586123 244623 237052 571148 809567 601862 69567 3647822 2340390 12252650 1746685 16910446 614384 3736211 27716 56312 425066 321674 64605 1163084 4026568 9124478 7009529 7127416 1268966 2101393 8734654 0 2103850 1887225 1291195 1347649 1696071 1763206 1443923 1360720 1155916 N-Acetylhistamine 0 109976 0 174791 0 0 0 134937 1334765 293093 30350 14361 0 0 0 305250 0 0 2716422 0 32340 70899 0 0 0 92989 1763825 0 0 0 336314 0 55357 0 53183 0 245604 245476 68312 103602 145743 146405 86833 170523 96590 N-Acetylneuraminic acid 2243 29812 115225 992 26462 0 5188 128603 7818 64925 129018 53486 0 1203 10822 76943 75902 21579 380428 23417 24822 654486 3794 845 1369 0 2394 3658 32851 2136 60816 200761 1238 24025 134794 1305 54490 58715 15512 29642 62178 105867 18472 33890 13447 Nicotinic acid 60116 895573 2973349 89017 849896 44076 130264 935455 30915 544222 202567 927330 187981 45377 310522 1377711 599906 189945 2249393 564698 88774 977202 52850 0 51872 18264 310430 150320 1701981 739557 5775410 1199050 309831 279904 2045519 0 771136 675005 469396 500108 476248 460054 419415 491715 426523 Nonadecanoic acid 116639112.3 332967.3972 10051801.19 2644082.569 413652.4465 13766253.4 169741429.1 296250332.4 205154463.8 182415474.9 434140811.4 177823096.3 142538983.1 227343611.8 18186001.53 371451104.7 217482561.6 347214168.1 191918600.1 70583810.73 348654000.7 94006805.86 286947303.4 120833129.7 162869072.4 279323941.7 46068273.83 141784708.3 69756216.29 313279526.2 319963462.9 333479079.9 221766818.5 339815894.6 385944993.3 312547.5368 294217579.5 285737761.9 237884362 254193278.2 249752771.5 229450519.7 227355307.4 254143871.8 248118985.9 Nutriacholic acid 46379730.79 52601021.03 18922635.78 8053629.407 594631.8188 2964823.459 3165181.461 40397084.66 13679999.38 39980267.07 51258730.74 15080833.98 52612576.62 58772345.76 23664134.6 40859665.11 54340037.33 292603117.5 26351299.43 62677475.08 38467423.24 21087651.01 1830078.273 25941879.98 4725854.418 3138495.632 15683673.05 13200390.32 36760883.27 29496129.54 20914315.07 36813323.34 22194242.99 26988026.08 55826581.52 6999.649683 33746152.44 35310839.79 33235302.82 34413217.9 33492337.12 32319678.4 31758614.53 33496547.47 34525614.06 o-Cresol 468538 3251983 4965353 3189629 196179 218431 1700319 2656471 1269365 1532503 352501 1855159 3183671 7697928 775218 1584227 3361750 12669464 338702 14463033 3352785 3779286 1499348 6022435 3138935 86869 702954 1918056 2171271 842299 2093105 3548541 7992868 3152643 3559250 817 4650022 4102608 2236193 2833648 3364831 3210284 2534466 4031096 2726298 Octadecanedioic acid 3632101.56 13235532.48 3356548.591 2401310.75 1008496.915 602963.075 4549629.731 5788419.112 3523650.935 6269202.421 2714416.579 3556812.792 3683134.251 3798255.256 486564.5162 1619087.151 3750116.05 5419243.857 5274485.41 5136796.283 3467416.566 770118.4488 1902428.767 1830792.705 2082208.429 1490152.343 3851920.13 5471009.448 715547.0939 8223854.923 5059914.531 4136412.919 5700633.433 4849453.241 5671475.435 326928.4497 3179533.927 3300197.647 2753834.85 3008645.562 3038372.558 3027476.688 2962881.887 3308591.293 3319224.338 Oleic acid 116665578.7 256370862.2 285869186.3 69433792.53 121917731.7 13760988.69 169757824.8 296356832.1 205242448.5 182511814.6 434430248.1 177943726.2 142591151 227423156.7 18122945.1 371857346.3 217570867.9 347366467.4 192006743.7 70585685.99 348769009.5 94062923.72 287048540.3 120888816.9 162957955.8 279440461.8 46086641.65 141821427.9 69740357.72 313401395.9 320114953.3 333615695.2 221803277.8 339916401.6 386000434.9 276832.05 294375534.7 285883016.1 237916352.2 254279889.4 249825039.9 229509560.1 227382604.2 254229545.9 248175636.8 Ornithine 24978 66435 1919346 6708 18683 2186 6804 175943 14248 131290 373484 195782 9910 5744 33245 224338 90722 285223 345704 597827 93128 82814 4032 44278 7268 38370 27292 55640 78047 112225 256555 1270495 16607 18136 901527 0 225059 224368 115263 148555 311564 342369 125746 177590 120015 Orotic acid 201497 154872 3851528 59321 53090 27672 38869 2664425 67577 2143702 219769 257589 6717 13865 46671 131875 519084 404378 956678 63191 55919 65772 44177 53551 44161 12553 66188 144767 167165 99379 362418 662250 22351 41083 447807 16566 344623 562085 56204 133862 869806 760610 128861 376232 108333 Oxalacetic acid 64176 55932 52115 73512 16640 51481 40271 116632 45582 43095 306497 37680 19797 52817 46271 28623 106297 105060 77069 26738 448820 728545 46312 72231 29823 29282 53153 107164 43197 64833 29307 39416 29990 32647 34543 56405 62913 74696 30362 38574 84472 138959 33711 33939 22793 Oxalic acid 5174 30727 40147 54750 48378 35098 32084 71883 33002 33554 155366 13244 13263 3108 26288 307358 7772 35372 28286 1133 155841 106321 953 73169 0 22462 37233 117669 15886 19824 30580 9128 38293 1958 55800 880 49469 56803 26053 31620 56387 57937 22154 10215 8023 Oxoglutaric acid 905 55353 14045 15583 3364 368 23839 42637 5066 8916 74742 2398 13643 8434 4370 21766 148452 41467 3962 21168 119415 48456 410 2079 6537 0 1150 58371 9959 10796 22270 20096 2055 731 437393 0 27094 40151 16418 25029 57797 69443 23956 27512 17791 Palmitic acid 446440066.4 469155452.9 418293361 230916233.4 81285985.01 36780063.01 228896377.5 491004607.9 128128050.2 67309884.5 513471764.1 205474731.6 358691041.9 382742339.6 32006269.65 253664067.5 326118009.6 459914195.6 240298024.2 362697222.9 290084369.4 100229712.7 659547547.9 367377372.5 449834888.3 372503877.4 91124222.2 182073219.7 244466698.6 377012400.4 419616047.7 336314339.1 596871929 470366828.3 405922986.3 27618346.41 467223192 458507688.4 396053956.1 419507692.7 410359125.7 383761697.3 382795501.7 414128067.6 401217318.6 PC(14:0/14:0) 196847 321601 932141 170162 119760 117873 489752 565665 412244 217492 402531 1451 101179 97105 623616 107303 452159 225802 491895 61364 13756 55189 114402 93920 418612 150883 244746 130768 259851 1248573 497490 281181 332180 693192 234320 0 410973 391050 397696 354708 385838 337349 383241 392188 387483 PE(14:0/14:0) 119828.6503 1174205.212 1651357.902 208713.5333 9761.974869 3107.977791 38147.8161 2751221.07 264809.4349 1986563.561 451988.9644 2408838.741 730647.7551 119048.1633 280076.6896 797701.1498 367562.6387 5314280.22 2911012.612 850306.0845 1892901.893 1761484.599 27220.47171 48042.38032 237107.4616 109205.7673 216799.0305 632639.2086 603612.4518 627292.9155 2598021.764 7405403.873 676709.9492 534640.7037 924768.1343 0 1349141.847 1502169.187 834026.4192 1423931.982 1676652.83 1667230.418 1383501.898 2104097.121 1475884.899 Pelargonic acid 1447186.253 1572927.31 1453382.127 4765187.335 2527827.459 839883.1611 1391357.838 2768832.233 5886924.119 3261136.571 6025966.877 5167498.352 3760411.299 4579051.449 2283778.871 8620648.518 1794356.665 2977821.24 2767263.748 2625390.766 3031585.686 2789623.321 4304946.074 3409437.184 5185054.251 3713456.248 3848306.727 2623115.268 3817458.755 5280684.417 3355605.01 2055232.444 1510481.113 4614205.595 5046526.283 4404507.16 1637396.324 1701611.986 1236608.802 1397108.176 1373135.529 1345736.073 1335437.536 1713137.358 1613127.554 Pentadecanoic acid 77866123.27 61804169.25 51447066.68 15622450.52 11956043.39 6114375.749 19177140.23 41244237.87 4596140.962 5471101.338 17834839.81 57665949.86 117499167.5 92093858.34 7280979.165 32007362.51 18188262.21 183408969.6 13924123.84 172150157.3 82325018.55 24803174.33 70943056.91 60716429.23 75304525.35 14834034.8 4863007.838 27239295.05 42494371.8 39639302.16 34786705.26 58910018.17 67197292.68 38805896.2 104772656.4 902318.652 75165386.96 71915606.97 57520648.92 62552189.52 60602751.34 54997669.78 55011911.82 61405734.9 59513809.93 Phosphoric acid 12672144 11650881 29975697 6320132 10804549 2892168 7910608 14466448 10343520 4451078 10427315 5480647 4267087 6590849 9086212 360955 36730205 13867524 7392538 8714616 647972 0 9493875 5626864 9304310 4216849 7500214 41472287 734592 10993728 3671975 570945 12874554 10946119 1431619 225070 9417461 11282371 5431613 6728322 12433494 14225775 6235840 6420143 5402234 Phthalic acid 3900 22178 26785 1021 12631 0 4979 29905 7251 1440 797 9065 7088 25819 1044 9195 4019 84303 58617 66027 23645 87238 0 154848 0 24945 0 12407 45551 28404 213550 29650 5627 6375 6395610 2193 77497 81884 49909 52723 63292 82641 46517 57623 39976 p-Hydroxyphenylacetic acid 294658.5517 221166.9134 227139.7464 38377.30838 159148.6422 6819.359224 84756.91852 951183.0954 240761.9023 2036393.006 843798.5224 1893686.789 56616.3737 175781.7518 247587.2905 1650418.286 297090.7341 3213207.38 4433293.955 362088.5228 172979.265 425378.5531 49721.50416 176037.7412 91214.57244 132502.7808 940812.2475 132465.0142 406107.4121 50072.09349 330354.2556 1327994.374 433661.5246 97101.54912 416781.536 1139.206601 595196.2151 693805.1631 274215.6416 385345.0509 717998.5922 655431.4424 340655.2296 586173.882 349037.4114 Phytanic acid 26730110.37 12076828.34 49559092.45 11884964.69 4705060.953 2389952.436 19176592.68 8089363.271 4206126.489 2804443.199 9186567.564 4609238.775 4008002.392 6462309.69 4914774.716 1480589.103 17340769.38 10452034.12 5054672.12 14985572.9 10425976.46 2547871.489 9300683.791 13827275.11 4756200.91 5490775.059 4427433.073 10230842.66 2583757.723 9186412.951 6212293.709 8942333.912 10485596.92 18425012.65 4790029.824 212747.1607 14291036.62 14024652.19 12028428.69 12760479.94 12369248.4 11291851.8 11194109.6 12413147.89 12080234.39 Pimelic acid 224496.3871 501145.1696 141257.6245 19335.34312 12901.44398 6502.078714 385368.9474 78166.03643 21365.04308 18787.1248 62025.21051 16405.30028 86068.31832 549551.2071 32285.63506 47639.40361 804054.2088 1679704.831 30065.37764 1746347.535 82283.78734 208783.5757 103233.9322 48092.42212 338585.4335 7612.754401 12749.49591 917943.0544 375147.7961 279512.3877 46035.36943 128498.4668 51167.13857 683903.3079 48176.08555 790.0730837 347442.5295 372172.8414 174779.9789 208208.9145 377381.779 404369.9742 176350.0272 254995.822 172394.7203 Pyridoxine 219905.6475 254902.2532 346258.3727 143645.0052 122617.1162 3927.823519 339080.484 174048.4549 160337.5596 256580.9824 94292.52519 224014.9969 178690.0119 430744.9857 74413.07601 287414.1745 206019.8027 579631.5015 463688.0935 1155930.21 318433.6306 94410.2065 148280.0761 39036.49194 262181.0652 70039.72419 111673.6151 353307.036 207203.5295 127911.5714 110494.7048 327339.2221 1012198.308 311491.4864 603425.1617 0 395117.2258 364761.7072 242385.0172 366512.6443 458655.5697 361104.9541 376535.4309 377170.9618 372545.3269 Pyrrolidonecarboxylic acid 2927047 5520545 47318933 631650 2025660 166873 605963 2766755 620734 330568 902313 1775318 469696 313957 299205 6584861 5847318 16631426 4757760 11487770 1297196 1865454 409818 103607 918445 251219 468396 4305331 5723067 3083374 4756039 14596160 869565 1032890 10913268 195137 4779149 6291984 1353716 2249234 8711952 8238599 2158186 5097903 1985246 Pyruvic acid 144630 239211 678929 88482 149396 68859 97506 417911 112878 224364 1329517 358596 53903 60322 76131 812892 216165 398302 341739 219186 867766 862922 62847 65741 82405 92535 148138 274540 199582 152782 849834 212260 71128 85378 2926027 50442 283126 345261 129016 208583 486341 630540 155295 291038 162946 Ribitol 4886.000448 14075.45664 106553.0772 2516.793215 10084.44133 354.6558959 1902.338678 25418.52689 2446.596921 27057.3274 14128.16635 47776.39558 401.8311517 6012.348977 1172.583006 300721.5763 36337.63939 46838.99083 122257.5275 34867.73672 10647.09828 20691.90994 829.2807026 81299.70721 13030.54278 974.2601053 7248.062071 8960.697504 13236.86739 4014.904457 46105.65542 40430.42751 16496.45158 10269.17221 17097.24967 0 35061.09615 39240.21492 12318.5413 19001.32536 61512.32977 86238.18069 12071.98992 32939.98649 13943.03883 Serotonin 339.8633385 3593.410211 188759.6411 0 385.2514697 0 0 18143.97595 402.5860006 13088.46985 39277.63668 17977.01165 465.6365423 0 1720.231993 21946.25998 8742.696549 30337.79074 36222.42571 60110.07836 7696.105176 10029.96118 0 1247.870887 369.2909614 1130.392176 0 3690.865899 4243.514204 11040.59265 26560.78384 123298.8593 792.9555055 706.4331206 87779.98811 0 21108.17919 23902.75441 8879.683839 14193.22946 30263.61542 39530.75955 10737.42384 16322.94514 9521.257031 Sorbitol 443.683338 3463.664311 6675.991127 0 39080.49871 0 4737.028522 3039.877144 1562.219313 1684.02278 10129.16445 11955.42044 0 20164.88992 2186.501205 879924.946 1802.032009 1925.475703 8637.696496 4786.863651 29400.75952 10647.51907 0 20463.59409 2178001.359 1195.11389 1934.236602 0 2830.838246 695.372148 5656.494556 1842.268565 88160.05949 13368.3513 5198.823106 0 166051.2672 164647.2953 94895.31397 99425.31502 142466.4843 191514.1929 92596.59458 97477.38043 77211.46422 Stearic acid 442730780.7 336150185.9 438692334.4 265973860.1 112748749.2 37448062.41 321530086.7 311918954.6 63729497.87 39520478.58 320897388.4 126763976.1 154324949.2 252640195 50797358.67 23986082.03 397745771.1 338571693.1 141253118.4 356240209.1 68846070.91 25155201.63 318585155.3 391406666.4 231803657.9 271314635.4 80399453.79 361710436.2 93997307.83 296411773.6 131630146.6 64728978.42 456746050 370029190.3 151389578.2 12097261.21 363152862.2 357795581.5 310539440.5 329479100.2 322725009.1 299030865.4 297795288 325872499.9 319544185.7 Succinic acid 262061 939783 5591123 121876 340173 152620 258579 2023054 193921 2254579 45944015 29739188 232907 106148 193092 2298820 957600 797407 962855 881747 6389539 869924 107364 124557 138721 771532 28386316 297750 824544 604774 3367670 1124394 168978 176305 21234052 77044 3590006 4259790 2187818 2752036 4743058 6071626 2323853 2957300 2235788 Sulfolithocholic acid 0 0 0 0 0 0 0 4805938 14049026 31526353 41088804 65637807 1839881 0 34799442 0 176330 2773328 35829535 2949774 23463050 68113136 0 0 0 32341536 0 0 0 0 0 109030455 2417121 0 0 0 16496994 14433264 9691887 11874234 12160024 11038536 9746304 15003545 10982446 Taurine 0 8309.012685 23561.34602 0 133445.9291 0 360.8161249 15868.49032 1338757.712 234394.1489 936205.0344 470856.2528 371.5184602 7440.788732 75221.58343 645876.2008 24669.6725 79030.9653 1610438.378 32899.67425 4135.820083 5329993.028 379.9735638 19393.05645 1901.853737 360622.1379 122188.0094 359.7583563 1687.351472 1289.745421 21153.03334 8369.406969 0 3893.41622 4093114.402 471.7879698 480825.6022 492892.9534 279987.9845 307876.7209 561462.2723 531461.976 245188.0626 322012.1999 243901.1802 Taurocholic acid 674662.9539 2145880.564 2659255.467 1069636.775 417878.4284 552271.4889 659700.8519 2647965.896 3218009.367 10203270.89 54911422.21 4298810.813 1073390.366 785128.4656 3830089.786 4688680.13 1522465.323 1697414.522 5285115.499 2589581.769 2827787.934 3601773.109 529367.525 511699.1778 1727020.072 8020328.647 650455.618 1435256.329 1790760.967 1389961.332 1317756.971 4487093.934 1341404.391 1855145.6 2264600.589 2672.200339 4324318.021 4026516.574 3007236.536 3445383.57 3687945.286 3629717.11 3324799.634 4546126.024 3542838.356 Taurodeoxycholic acid 0 0 0 0 0 645692 0 3694639 9999617 27414274 202645860 2792944 0 0 768131 10870208 0 0 3877894 0 0 1927340 0 0 0 2133303 0 0 0 0 0 0 0 0 0 0 7253102 6850093 4897643 6182526 6617475 6548361 6006928 7627653 6326927 Tauroursodeoxycholic acid 0 0 0 0 0 645879 0 3697053 9999617 27495577 203929739 2975656 0 0 768131 10877833 0 0 3877894 0 0 1927340 0 0 0 2062577 0 0 0 0 0 0 0 0 0 0 7253102 6850093 4891693 6182526 6617475 6548361 6073817 7628713 6328634 Undecanoic acid 323444.6001 184190.7797 5819748.607 220885.3906 214453.799 131274.2539 241646.3127 189290.5563 226516.2443 143138.078 262860.2271 153641.9289 324541.58 252784.0828 109421.6727 236930.3722 208556.8152 363730.0173 217850.6296 230117.1962 203555.5299 79595.43904 296778.0767 208824.7874 252977.4127 231667.4255 125506.8463 191944.7464 175809.9019 281379.8988 262664.3663 459214.4035 163874.9816 211965.1516 474481.6078 129178.9082 498563.2587 465961.5734 279920.2713 303709.6042 308254.3832 371397.6726 300012.9268 447479.6536 345692.9923 Ureidopropionic acid 1761 107852 449899 1491 4788 0 1255 335043 0 83276 122885 66910 42485 878 0 177350 95317 912013 259168 122548 116460 465500 12273 1146 42207 0 4114 297717 53396 62366 148422 666585 35338 49653 181174 0 99241 131373 32854 51193 353816 465296 53188 99562 52724 Uric acid 2310 6509 49455 0 0 0 0 84352 0 691858 526039 1776 0 0 0 85595 338968 660158 44395 124714 31908 206339 0 222186 8920 0 0 34143 38924 56281 8952 26735 13258 1495 682610 0 85149 95311 36038 35352 136185 361647 40459 53012 38054 Uridine 173920.3072 1084636.419 2056249.213 69408.16764 307130.4924 14521.93169 199362.8193 1832032.142 165472.9968 507474.6714 540274.2103 851354.5894 161724.1405 85009.71181 169515.7784 2163047.168 850774.7003 1159385.124 2657695.064 1201478.949 169516.76 651313.9998 91201.90343 59366.15963 462331.6379 62722.65619 136628.3751 452476.7518 1584754.843 255331.3851 3464460.462 3553374.051 348633.4533 525261.6279 2603777.474 340.8889239 820699.7337 1180629.569 294143.5426 503613.8736 1403758.804 1338536.382 471371.028 1079732.225 459840.2344 Urocanic acid 615928 139880 8722313 0 50740 0 0 128740 0 48770 139825 44841 13252 0 0 109217 254112 2157465 172191 4870026 89447 136816 0 0 0 0 0 296994 450541 496268 483044 2365198 0 0 3224145 1477 775856 1187162 228055 402812 1974809 1847572 333275 875204 307480 Ursodeoxycholic acid 68383084.01 135021227.3 99215420.44 41868600.38 1476650.683 15015449.64 4832822.33 316641776.3 229964147.6 458359287.6 446076058.1 545260974.7 101704731.7 61935813.71 277376833.4 456678150 63806354.61 407668656.8 395318582.4 129834999.1 550354615.1 285351158.5 2411646.136 51924001.65 20625469.11 60851656.42 312131772.4 122796306.7 53590622.44 70466664.03 268052481.8 376875488.8 173417178.8 65140082.32 151744732.3 35758.81207 202120153.7 217461109.6 210723018.6 217459512.6 211191815.4 207568492.7 203881838.5 208078328.4 213254264.5 Vaccenic acid 116696265.9 256374890.6 285947151.4 69507121.81 121938596.6 13794817.22 169800817.8 296369572.1 205257936.4 182555890.8 434409681.4 177943644.5 142615356.3 227428195.7 18209861.94 371890928.7 217616815.7 347365880.9 192074875 70614834.52 348775594.7 94083871.7 287055782.3 120907329.4 162970180.5 279433991.7 46113393.65 141832960.7 69832934.14 313430508.6 320130639.4 333684181 221852419.5 339923467.5 386062233.3 333102.3642 294376174 285879534.1 237958600.6 254306499 249934932.1 229538811.6 227413755.9 254236824.5 248226751.5 Xanthine 74471 3589982 46795684 718706 450782 4486 169688 5186441 50560 9348070 1156248 1784131 176743 44052 297427 541329 7069171 10543228 11598773 9743954 273626 3411403 95701 103264 253342 25484 189593 4009380 9104225 3507519 13300216 13180138 1309481 1693412 26179469 2795 6234810 8539676 1442777 2750120 14832911 15628561 2505686 6119790 2319532 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB_ID Isocaproate (4-MVA) ISTD Acetate ACETATE - 6C13NPH (ISTD) Propionate Propionate 6C13NPH (ISTD) Isobutyrate Isobutyrate-6C13 NPH (ISTD) Butyrate Butyrate 6C13 NPH (ISTD) 2-Methylbutyrate 2-Methylbutyrate- 6C13 NPH (ISTD) Isovalerate(3-MBA) Isovalerate(3-MBA)-6C13 NPH (ISTD) Valerate Valerate-6C13 NPH (ISTD) Caproate Caproate_6C13 NPH (ISTD) Heptanoic Heptanoic_6C13 NPH (ISTD) ISTD_13C5,15N1-Valine ISTD_13C6-Leucine ISTD_13C6-Sorbitol (R)-lipoic acid HMDB0001451 1,3-Dimethyluric acid HMDB0001857 1,5-Anhydrosorbitol HMDB0002712 12-Hydroxydodecanoic acid HMDB0002059 2,6-Dihydroxybenzoic acid HMDB0013676 2-Hydroxyethanesulfonate HMDB0003903 2-Ketobutyric acid HMDB0000005 2-Methylcitric acid HMDB0000379 2-Pyrocatechuic acid HMDB0000397 3,7-Dimethyluric acid HMDB0001982 3-Aminoisobutanoic acid HMDB0003911 3b-Hydroxy-5-cholenoic acid HMDB0000308 3-Methyladipic acid HMDB0000555 3-Methylhistidine HMDB0000479 3-Methylxanthine HMDB0001886 3-Oxocholic acid HMDB0000502 3-Phosphoglyceric acid HMDB0000807 4-Hydroxycinnamic acid HMDB0002035 5-Aminopentanoic acid HMDB0003355 7a-Hydroxy-3-oxo-5b-cholanoic acid HMDB0000503 7-Methylguanine HMDB0000897 9-Methyluric acid HMDB0001973 Adenine HMDB0000034 Adenosine HMDB0000050 Alanylglycine HMDB0006899 Allocholic acid HMDB0000505 Alpha-Linolenic acid HMDB0001388 Arachidic acid HMDB0002212 Azelaic acid HMDB0000784 Behenic acid HMDB0000944 Beta-Alanine HMDB0000056 Beta-Glycerophosphoric acid HMDB0002520 Betaine HMDB0000043 Beta-Leucine HMDB0003640 Butyric acid HMDB0000039 Capric acid HMDB0000511 Caproic acid HMDB0000535 Caprylic acid HMDB0000482 Cholic acid HMDB0000619 cis-Aconitic acid HMDB0000072 Citric acid HMDB0000094 Citrulline HMDB0000904 Cortisone HMDB0002802 Creatinine HMDB0000562 Cytidine monophosphate HMDB0000095 Cytidine HMDB0000089 D-2-Hydroxyglutaric acid HMDB0000606 D-Alanine HMDB0001310 D-Alpha-aminobutyric acid HMDB0000650 D-Aspartic acid HMDB0006483 Deoxycholic acid glycine conjugate HMDB0000631 Deoxycholic acid HMDB0000626 Deoxyuridine HMDB0000012 D-Fructose HMDB0000660 D-Glucuronic acid HMDB0000127 D-Glutamic acid HMDB0003339 Dihydroxyacetone HMDB0001882 D-Lactic acid HMDB0001311 D-Lysine HMDB0003405 Dodecanoic acid HMDB0000638 D-Ribose 5-phosphate HMDB0001548 D-Ribose HMDB0000283 D-Ribulose 5-phosphate HMDB0000618 D-threo-Isocitric acid HMDB0001874 D-Xylitol HMDB0002917 Elaidic acid HMDB0000573 Erucic acid HMDB0002068 Estradiol HMDB0000151 Fumaric acid HMDB0000134 Furosemide HMDB0001933 Galacturonic acid HMDB0002545 Glucose 6-phosphate HMDB0001401 Glyceraldehyde HMDB0001051 Glycerol 3-phosphate HMDB0000126 Glycerol HMDB0000131 Glycine HMDB0000123 Glycyrrhetinic acid HMDB0011628 Guanine HMDB0000132 Guanosine HMDB0000133 Heneicosanoic acid HMDB0002345 Heptadecanoic acid HMDB0002259 Hesperidin HMDB0003265 Hyodeoxycholic acid HMDB0000733 Hypoxanthine HMDB0000157 Indoleacetic acid HMDB0000197 Inosine HMDB0000195 Isocitric acid HMDB0000193 Itaconic acid HMDB0002092 L-Alanine HMDB0000161 L-Alloisoleucine HMDB0000557 L-Arabitol HMDB0001851 L-Arginine HMDB0000517 L-Asparagine HMDB0000168 L-Aspartic acid HMDB0000191 L-Cystine HMDB0000192 L-Glutamic acid HMDB0000148 Linoleic acid HMDB0000673 L-Isoleucine HMDB0000172 Lithocholic acid HMDB0000761 L-Leucine HMDB0000687 L-Lysine HMDB0000182 L-Malic acid HMDB0000156 L-Methionine HMDB0000696 L-Norleucine HMDB0001645 L-Phenylalanine HMDB0000159 L-Proline HMDB0000162 L-Serine HMDB0000187 L-Tryptophan HMDB0000929 L-Tyrosine HMDB0000158 L-Valine HMDB0000883 Malic acid HMDB0000744 Malonic acid HMDB0000691 Mannitol HMDB0000765 Methionine sulfoxide HMDB0002005 Methylmalonic acid HMDB0000202 myo-Inositol HMDB0000211 Myristic acid HMDB0000806 N-Acetylglutamic acid HMDB0001138 N-Acetylhistamine HMDB0013253 N-Acetylneuraminic acid HMDB0000230 Nicotinic acid HMDB0001488 Nonadecanoic acid HMDB0000772 Nutriacholic acid HMDB0000467 o-Cresol HMDB0002055 Octadecanedioic acid HMDB0000782 Oleic acid HMDB0000207 Ornithine HMDB0000214 Orotic acid HMDB0000226 Oxalacetic acid HMDB0000223 Oxalic acid HMDB0002329 Oxoglutaric acid HMDB0000208 Palmitic acid HMDB0000220 PC(14:0/14:0) HMDB0007866 PE(14:0/14:0) HMDB0008821 Pelargonic acid HMDB0000847 Pentadecanoic acid HMDB0000826 Phosphoric acid HMDB0002142 Phthalic acid HMDB0002107 p-Hydroxyphenylacetic acid HMDB0000020 Phytanic acid HMDB0000801 Pimelic acid HMDB0000857 Pyridoxine HMDB0000239 Pyrrolidonecarboxylic acid HMDB0000805 Pyruvic acid HMDB0000243 Ribitol HMDB0000508 Serotonin HMDB0000259 Sorbitol HMDB0000247 Stearic acid HMDB0000827 Succinic acid HMDB0000254 Sulfolithocholic acid HMDB0000907 Taurine HMDB0000251 Taurocholic acid HMDB0000036 Taurodeoxycholic acid HMDB0000896 Tauroursodeoxycholic acid HMDB0000874 Undecanoic acid HMDB0000947 Ureidopropionic acid HMDB0000026 Uric acid HMDB0000289 Uridine HMDB0000296 Urocanic acid HMDB0000301 Ursodeoxycholic acid HMDB0000946 Vaccenic acid HMDB0003231 Xanthine HMDB0000292 METABOLITES_END #END