#METABOLOMICS WORKBENCH nsureshbabu_20251017_091434 DATATRACK_ID:6567 STUDY_ID:ST004309 ANALYSIS_ID:AN007173 PROJECT_ID:PR002725 VERSION 1 CREATED_ON October 24, 2025, 12:41 pm #PROJECT PR:PROJECT_TITLE Plasma metabolomics study on calorie restriction in rhesus macaques PR:PROJECT_SUMMARY This project aimed to assess plasma metabolite concentrations using LC-MS in two PR:PROJECT_SUMMARY cohorts of rhesus macaques. The ad-libitum (AL, n = 11) cohort consisted of PR:PROJECT_SUMMARY animals fed without restriction, while the calorie-restricted (CR, n = 6) cohort PR:PROJECT_SUMMARY received a diet restricted by up to 30% of their baseline intake. Plasma samples PR:PROJECT_SUMMARY were collected at three time points: uninfected baseline (labeled in the study PR:PROJECT_SUMMARY design as Ad-libitum and CR), 14 days post-SIV infection (labelled as PR:PROJECT_SUMMARY Ad-libitum+SIV, CR+SIV), and 11 months post-ART (labelled as Ad-libitum+SIV+ART, PR:PROJECT_SUMMARY CR+SIV+ART). LC-MS metabolomics was performed on all six CR animals at every PR:PROJECT_SUMMARY time point. In the AL cohort, only six of the eleven animals were profiled due PR:PROJECT_SUMMARY to the high cost of metabolomics; these same six animals were sampled at all PR:PROJECT_SUMMARY time points to maintain consistency and enable statistical comparisons without PR:PROJECT_SUMMARY confounding. PR:INSTITUTE Tulane National Biomedical Research Center PR:DEPARTMENT Immunology PR:LABORATORY Joseph Mudd PR:LAST_NAME Suresh Babu PR:FIRST_NAME Naveen PR:ADDRESS 18703 Three Rivers Road, Covington, Louisiana, USA, 70433. PR:EMAIL nsureshbabu@tulane.edu PR:PHONE 4126264523 #STUDY ST:STUDY_TITLE Metabolic reprogramming by caloric restriction enhances acute-phase virologic ST:STUDY_TITLE control and reduces chronic inflammation in SIV-infected rhesus macaques ST:STUDY_TYPE Non-human primate study ST:STUDY_SUMMARY Nutrient metabolism influences HIV-1 replication, immunity, and chronic ST:STUDY_SUMMARY inflammation, yet is difficult to leverage for therapeutic gain. We sought to ST:STUDY_SUMMARY modulate metabolism in the non-human primate model of HIV-1 by caloric ST:STUDY_SUMMARY restriction (CR) without causing malnutrition, a modality canonically known for ST:STUDY_SUMMARY its anti-aging benefits. Four months of 30% CR was safe and resulted in broad ST:STUDY_SUMMARY metabolic reprogramming in healthy male and female rhesus macaques. Relative to ST:STUDY_SUMMARY that of ad libitum-fed animals, CR reduced acute phase viremia upon infection ST:STUDY_SUMMARY with SIV and notably enhanced the cycling of memory CD8⁺ T cells and NK cells ST:STUDY_SUMMARY in lymphoid tissues. During virologic suppression with antiretroviral therapy ST:STUDY_SUMMARY (ART), CR reduced the densities of activated lymphocytes in the GI tract and ST:STUDY_SUMMARY caused a systemic down-regulation of soluble inflammatory media-tors. ST:STUDY_SUMMARY Interrogating the plasma metabolome across infection revealed a contribution of ST:STUDY_SUMMARY distinct metabolic states to outcome, with glycolytic signatures associated with ST:STUDY_SUMMARY im-proved virologic control during acute SIV, and tricarboxylic acid cycle ST:STUDY_SUMMARY metabolites linked to an anti-inflammatory state during ART. These data ST:STUDY_SUMMARY highlight that manipulating metabolism through diet can enhance immunity and ST:STUDY_SUMMARY limit pathology in a primate lentiviral infection and reveal context-dependent ST:STUDY_SUMMARY metabolic programs associated with improved outcomes in SIV. ST:INSTITUTE Tulane National Biomedical Research Center ST:DEPARTMENT Immunology ST:LAST_NAME Naveen ST:FIRST_NAME Suresh Babu ST:ADDRESS 18703 Three Rivers Road, Covington, Louisiana, USA, 70433. ST:EMAIL nsureshbabu@tulane.edu ST:PHONE 4126264523 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Macaca mulatta SU:TAXONOMY_ID 9544 #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 - A1_JH80 Sample source:Plasma | Experimental_condition:Ad-Libitum Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=A1_JH80_pos, A1_JH80_neg SUBJECT_SAMPLE_FACTORS - A2_KF18 Sample source:Plasma | Experimental_condition:Ad-Libitum Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=A2_KF18_pos, A2_KF18_neg SUBJECT_SAMPLE_FACTORS - A3_JN26 Sample source:Plasma | Experimental_condition:Ad-Libitum Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=A3_JN26_pos, A3_JN26_neg SUBJECT_SAMPLE_FACTORS - A4_MF56 Sample source:Plasma | Experimental_condition:Ad-Libitum Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=A4_MF56_pos, A4_MF56_neg SUBJECT_SAMPLE_FACTORS - A5_JL54 Sample source:Plasma | Experimental_condition:Ad-Libitum Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=A5_JL54_pos, A5_JL54_neg SUBJECT_SAMPLE_FACTORS - A6_IF12 Sample source:Plasma | Experimental_condition:Ad-Libitum Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=A6_IF12_pos, A6_IF12_neg SUBJECT_SAMPLE_FACTORS - A7_KN43 Sample source:Plasma | Experimental_condition:CR Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=A7_KN43_pos, A7_KN43_neg SUBJECT_SAMPLE_FACTORS - A8_JT07 Sample source:Plasma | Experimental_condition:CR Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=A8_JT07_pos, A8_JT07_neg SUBJECT_SAMPLE_FACTORS - A9_JL97 Sample source:Plasma | Experimental_condition:CR Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=A9_JL97_pos, A9_JL97_neg SUBJECT_SAMPLE_FACTORS - A10_JJ45 Sample source:Plasma | Experimental_condition:CR Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=A10_JJ45_pos, A10_JJ45_neg SUBJECT_SAMPLE_FACTORS - B1_JN33 Sample source:Plasma | Experimental_condition:CR Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=B1_JN33_pos, B1_JN33_neg SUBJECT_SAMPLE_FACTORS - B2_KD65 Sample source:Plasma | Experimental_condition:CR Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=B2_KD65_pos, B2_KD65_neg SUBJECT_SAMPLE_FACTORS - B3_JH80 Sample source:Plasma | Experimental_condition:Ad-Libitum + SIV Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=B3_JH80_pos, B3_JH80_neg SUBJECT_SAMPLE_FACTORS - B4_KF18 Sample source:Plasma | Experimental_condition:Ad-Libitum + SIV Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=B4_KF18_pos, B4_KF18_neg SUBJECT_SAMPLE_FACTORS - B5_JN26 Sample source:Plasma | Experimental_condition:Ad-Libitum + SIV Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=B5_JN26_pos, B5_JN26_neg SUBJECT_SAMPLE_FACTORS - B6_MF56 Sample source:Plasma | Experimental_condition:Ad-Libitum + SIV Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=B6_MF56_pos, B6_MF56_neg SUBJECT_SAMPLE_FACTORS - B7_JL54 Sample source:Plasma | Experimental_condition:Ad-Libitum + SIV Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=B7_JL54_pos, B7_JL54_neg SUBJECT_SAMPLE_FACTORS - B8_IF12 Sample source:Plasma | Experimental_condition:Ad-Libitum + SIV Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=B8_IF12_pos, B8_IF12_neg SUBJECT_SAMPLE_FACTORS - B9_KN43 Sample source:Plasma | Experimental_condition:CR + SIV Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=B9_KN43_pos, B9_KN43_neg SUBJECT_SAMPLE_FACTORS - B10_JT07 Sample source:Plasma | Experimental_condition:CR + SIV Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=B10_JT07_pos, B10_JT07_neg SUBJECT_SAMPLE_FACTORS - C1_JL97 Sample source:Plasma | Experimental_condition:CR + SIV Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=C1_JL97_pos, C1_JL97_neg SUBJECT_SAMPLE_FACTORS - C2_JJ45 Sample source:Plasma | Experimental_condition:CR + SIV Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=C2_JJ45_pos, C2_JJ45_neg SUBJECT_SAMPLE_FACTORS - C3_JN33 Sample source:Plasma | Experimental_condition:CR + SIV Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=C3_JN33_pos, C3_JN33_neg SUBJECT_SAMPLE_FACTORS - C4_KD65 Sample source:Plasma | Experimental_condition:CR + SIV Exp_batch=Exp2; RAW_FILE_NAME(Raw_File_name)=C4_KD65_pos, C4_KD65_neg SUBJECT_SAMPLE_FACTORS - A1_JD37_ART Sample source:Plasma | Experimental_condition:Ad-libitum+SIV+ART Exp_batch=Exp3; RAW_FILE_NAME(Raw_File_name)=A1_JD37_lowrange_pos, A1_JD37_lowrange_neg, A1_JD37_highrange_pos, A1_JD37_highrange_neg SUBJECT_SAMPLE_FACTORS - A2_IB41_ART Sample source:Plasma | Experimental_condition:Ad-libitum+SIV+ART Exp_batch=Exp3; RAW_FILE_NAME(Raw_File_name)=A2_IB41_lowrange_pos, A2_IB41_lowrange_neg, A2_IB41_highrange_pos, A2_IB41_highrange_neg SUBJECT_SAMPLE_FACTORS - A3_JL60_ART Sample source:Plasma | Experimental_condition:Ad-libitum+SIV+ART Exp_batch=Exp3; RAW_FILE_NAME(Raw_File_name)=A3_JL60_lowrange_pos, A3_JL60_lowrange_neg, A3_JL60_highrange_pos, A3_JL60_highrange_neg SUBJECT_SAMPLE_FACTORS - A4_HP61_ART Sample source:Plasma | Experimental_condition:Ad-libitum+SIV+ART Exp_batch=Exp3; RAW_FILE_NAME(Raw_File_name)=A4_HP61_lowrange_pos, A4_HP61_lowrange_neg, A4_HP61_highrange_pos, A4_HP61_highrange_neg SUBJECT_SAMPLE_FACTORS - A5_IF12_ART Sample source:Plasma | Experimental_condition:Ad-libitum+SIV+ART Exp_batch=Exp3; RAW_FILE_NAME(Raw_File_name)=A5_IF12_lowrange_pos, A5_IF12_lowrange_neg, A5_IF12_highrange_pos, A5_IF12_highrange_neg SUBJECT_SAMPLE_FACTORS - B1_JL54_ART Sample source:Plasma | Experimental_condition:Ad-libitum+SIV+ART Exp_batch=Exp3; RAW_FILE_NAME(Raw_File_name)=B1_JL54_lowrange_pos, B1_JL54_lowrange_neg, B1_JL54_highrange_pos, B1_JL54_highrange_neg SUBJECT_SAMPLE_FACTORS - B2_KF18_ART Sample source:Plasma | Experimental_condition:Ad-libitum+SIV+ART Exp_batch=Exp3; RAW_FILE_NAME(Raw_File_name)=B2_KF18_lowrange_pos, B2_KF18_lowrange_neg, B2_KF18_highrange_pos, B2_KF18_highrange_neg SUBJECT_SAMPLE_FACTORS - B3_MF56_ART Sample source:Plasma | Experimental_condition:Ad-libitum+SIV+ART Exp_batch=Exp3; RAW_FILE_NAME(Raw_File_name)=B3_MF56_lowrange_pos, B3_MF56_lowrange_neg, B3_MF56_highrange_pos, B3_MF56_highrange_neg SUBJECT_SAMPLE_FACTORS - B4_JH80_ART Sample source:Plasma | Experimental_condition:Ad-libitum+SIV+ART Exp_batch=Exp3; RAW_FILE_NAME(Raw_File_name)=B4_JH80_lowrange_pos, B4_JH80_lowrange_neg, B4_JH80_highrange_pos, B4_JH80_highrange_neg SUBJECT_SAMPLE_FACTORS - B5_JN26_ART Sample source:Plasma | Experimental_condition:Ad-libitum+SIV+ART Exp_batch=Exp3; RAW_FILE_NAME(Raw_File_name)=B5_JN26_lowrange_pos, B5_JN26_lowrange_neg, B5_JN26_highrange_pos, B5_JN26_highrange_neg SUBJECT_SAMPLE_FACTORS - C1_JL97_ART Sample source:Plasma | Experimental_condition:CR+SIV+ART Exp_batch=Exp3; RAW_FILE_NAME(Raw_File_name)=C1_JL97_lowrange_pos, C1_JL97_lowrange_neg, C1_JL97_highrange_pos, C1_JL97_highrange_neg SUBJECT_SAMPLE_FACTORS - C2_KN43_ART Sample source:Plasma | Experimental_condition:CR+SIV+ART Exp_batch=Exp3; RAW_FILE_NAME(Raw_File_name)=C2_KN43_lowrange_pos, C2_KN43_lowrange_neg, C2_KN43_highrange_pos, C2_KN43_highrange_neg SUBJECT_SAMPLE_FACTORS - C3_JT07_ART Sample source:Plasma | Experimental_condition:CR+SIV+ART Exp_batch=Exp3; RAW_FILE_NAME(Raw_File_name)=C3_JT07_lowrange_pos, C3_JT07_lowrange_neg, C3_JT07_highrange_pos, C3_JT07_highrange_neg SUBJECT_SAMPLE_FACTORS - C4_KD65_ART Sample source:Plasma | Experimental_condition:CR+SIV+ART Exp_batch=Exp3; RAW_FILE_NAME(Raw_File_name)=C4_KD65_lowrange_pos, C4_KD65_lowrange_neg, C4_KD65_highrange_pos, C4_KD65_highrange_neg SUBJECT_SAMPLE_FACTORS - C5_JN33_ART Sample source:Plasma | Experimental_condition:CR+SIV+ART Exp_batch=Exp3; RAW_FILE_NAME(Raw_File_name)=C5_JN33_lowrange_pos, C5_JN33_lowrange_neg, C5_JN33_highrange_pos, C5_JN33_highrange_neg SUBJECT_SAMPLE_FACTORS - D1_JJ45_ART Sample source:Plasma | Experimental_condition:CR+SIV+ART Exp_batch=Exp3; RAW_FILE_NAME(Raw_File_name)=D1_JJ45_lowrange_pos, D1_JJ45_lowrange_neg, D1_JJ45_highrange_pos, D1_JJ45_highrange_neg #COLLECTION CO:COLLECTION_SUMMARY This study included adult, non-obese, male and female Indian-origin rhesus CO:COLLECTION_SUMMARY macaques divided into two age-, sex-, and weight-matched cohorts, namely CO:COLLECTION_SUMMARY ad-libitum/AL cohort (fed as needed) and calorie-restricted/CR cohort (food CO:COLLECTION_SUMMARY restricted to 70% of baseline feeding habit). Following caloric restriction in CO:COLLECTION_SUMMARY the CR cohort, both the AL and CR groups were intravenously (i.v.) infected with CO:COLLECTION_SUMMARY 5,000 IU/mL of genetically barcoded SIVmac239M virus. At 28 days post-infection, CO:COLLECTION_SUMMARY all animals, regardless of their experimental status, were started on combined CO:COLLECTION_SUMMARY antiretroviral therapy (cART) composed of a regimen of three antiretroviral CO:COLLECTION_SUMMARY drugs: TDF (Tenofovir disoproxil fumarate; ~5 mg/kg), FTC (Emtricitabine; ~38 CO:COLLECTION_SUMMARY mg/kg), and DTG (Dolutegravir; ~2.5 mg/kg). LC-MS metabolomics was performed on CO:COLLECTION_SUMMARY plasma samples isolated on day 14 post-infection and 11 months CO:COLLECTION_SUMMARY post-antiretroviral therapy. All blood for the study was collected using CO:COLLECTION_SUMMARY EDTA-containing S-Monovette® tubes (Sarstedt Inc., Newton, NC). Plasma CO:COLLECTION_SUMMARY isolation was carried out via centrifugation at 900 x g for 15 minutes. CO:COLLECTION_SUMMARY Following this, plasma was frozen down in 1 mL cryovials housed in Corning cool CO:COLLECTION_SUMMARY cells and stored for later usage at -80°C. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY Plasma samples were used without any treatment. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma samples from ad-libitum and caloric-restriction groups were SP:SAMPLEPREP_SUMMARY simultaneously extracted. An established protocol was followed, wherein the SP:SAMPLEPREP_SUMMARY samples were first added to a metabolite extraction plate containing a sorbent SP:SAMPLEPREP_SUMMARY filter for protein precipitation & phospholipid removal, followed by the SP:SAMPLEPREP_SUMMARY addition of 99% LC-MS grade acetonitrile with 1% formic acid to the plate, at a SP:SAMPLEPREP_SUMMARY 3:1 acetonitrile-to-sample volume ratio. The solution containing the metabolites SP:SAMPLEPREP_SUMMARY was pushed through the sorbent filter of the plate using a positive pressure-96 SP:SAMPLEPREP_SUMMARY processor and collected in an MS plate, while the protein and phospholipids SP:SAMPLEPREP_SUMMARY remained trapped in the sorbent filter of the plate. The metabolite solution was SP:SAMPLEPREP_SUMMARY then dried to 150uL, ready for acquisition. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Discovery HSF5 column (15 cm × 2.1 mm, 3 um particle size) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 2% B from 0 to 1 minutes, then increase from 2% to 100% B from 1 to 5.5 minutes, CH:FLOW_GRADIENT then hold at 100% B from 5.5 to 7 minutes. At 7 minutes, decrease from 100% to CH:FLOW_GRADIENT 2%B. Hold at 2% B from 7 to 9 minutes. CH:FLOW_RATE 0.7mL/min CH:COLUMN_TEMPERATURE 35° C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Orbitrap IQ-X Tribrid MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS To guarantee instrument sensitivity and data accuracy, a calibration procedure MS:MS_COMMENTS was performed before data acquisition. The final metabolite intensity data was MS:MS_COMMENTS obtained by integrating the area under each chromatographic peak and then MS:MS_COMMENTS normalizing the values to the sample volume. Data analysis was performed using MS:MS_COMMENTS Gigantest’s Laboratory Information Management System (LIMS) with the use of MS:MS_COMMENTS Python, R, and machine learning. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized intensity MS_METABOLITE_DATA_START Samples A1_JH80 A2_KF18 A3_JN26 A4_MF56 A5_JL54 A6_IF12 A7_KN43 A8_JT07 A9_JL97 A10_JJ45 B1_JN33 B2_KD65 B3_JH80 B4_KF18 B5_JN26 B6_MF56 B7_JL54 B8_IF12 B9_KN43 B10_JT07 C1_JL97 C2_JJ45 C3_JN33 C4_KD65 A1_JD37_ART A2_IB41_ART A3_JL60_ART A4_HP61_ART A5_IF12_ART B1_JL54_ART B2_KF18_ART B3_MF56_ART B4_JH80_ART B5_JN26_ART C1_JL97_ART C2_KN43_ART C3_JT07_ART C4_KD65_ART C5_JN33_ART D1_JJ45_ART Factors Sample source:Plasma | Experimental_condition:Ad-Libitum Sample source:Plasma | Experimental_condition:Ad-Libitum Sample source:Plasma | Experimental_condition:Ad-Libitum Sample source:Plasma | Experimental_condition:Ad-Libitum Sample source:Plasma | Experimental_condition:Ad-Libitum Sample source:Plasma | Experimental_condition:Ad-Libitum Sample source:Plasma | Experimental_condition:CR Sample source:Plasma | Experimental_condition:CR Sample source:Plasma | Experimental_condition:CR Sample source:Plasma | Experimental_condition:CR Sample source:Plasma | Experimental_condition:CR Sample source:Plasma | Experimental_condition:CR Sample source:Plasma | Experimental_condition:Ad-Libitum + SIV Sample source:Plasma | Experimental_condition:Ad-Libitum + SIV Sample source:Plasma | Experimental_condition:Ad-Libitum + SIV Sample source:Plasma | Experimental_condition:Ad-Libitum + SIV Sample source:Plasma | Experimental_condition:Ad-Libitum + SIV Sample source:Plasma | Experimental_condition:Ad-Libitum + SIV Sample source:Plasma | Experimental_condition:CR + SIV Sample source:Plasma | Experimental_condition:CR + SIV Sample source:Plasma | Experimental_condition:CR + SIV Sample source:Plasma | Experimental_condition:CR + SIV Sample source:Plasma | Experimental_condition:CR + SIV Sample source:Plasma | Experimental_condition:CR + SIV Sample source:Plasma | Experimental_condition:Ad-libitum+SIV+ART Sample source:Plasma | Experimental_condition:Ad-libitum+SIV+ART Sample source:Plasma | Experimental_condition:Ad-libitum+SIV+ART Sample source:Plasma | Experimental_condition:Ad-libitum+SIV+ART Sample source:Plasma | Experimental_condition:Ad-libitum+SIV+ART Sample source:Plasma | Experimental_condition:Ad-libitum+SIV+ART Sample source:Plasma | Experimental_condition:Ad-libitum+SIV+ART Sample source:Plasma | Experimental_condition:Ad-libitum+SIV+ART Sample source:Plasma | Experimental_condition:Ad-libitum+SIV+ART Sample source:Plasma | Experimental_condition:Ad-libitum+SIV+ART Sample source:Plasma | Experimental_condition:CR+SIV+ART Sample source:Plasma | Experimental_condition:CR+SIV+ART Sample source:Plasma | Experimental_condition:CR+SIV+ART Sample source:Plasma | Experimental_condition:CR+SIV+ART Sample source:Plasma | Experimental_condition:CR+SIV+ART Sample source:Plasma | Experimental_condition:CR+SIV+ART 1,3-bisphosphoglycerate 30439.2422 9934.082865 26891.93848 41740.51905 32908.73883 55500.30489 38608.83482 28342.46471 19395.0956 57051.92844 34835.80545 59251.06215 74238.35719 46633.77881 18370.59774 15185.91589 1-pyrroline-5-carboxylate 175842.64 252112.81 135358.8 448668.22 86352.81 684195.31 887082.5 447332 323129.44 919101.81 694832.44 2492525 184198.67 199664.7 151390.3 257181.88 147111.33 198598.38 444718.59 162398.77 207911.94 161374.36 240445.97 573061.25 11-ketotestosterone 55298.0064 43888.49072 57146.82345 60493.78437 60382.43669 36089.54042 69401.01864 46810.98852 45055.04574 49694.58469 46212.01977 47626.57299 77723.13513 55937.83178 51360.51703 60313.62701 19-hydroxyandrostenedione 100472.85 244347.77 208842.95 102048.92 154484.94 149243.88 153631.8 203353.73 271073.66 183353.77 262574.66 118226.78 150544.75 110259.55 187246.06 124253.65 112696.05 69710.05 86696.05 137751.14 198293.25 147702.11 150660.08 137759.11 55298.0064 43888.49072 57146.82345 60493.78437 60382.43669 36089.54042 69401.01864 46810.98852 45055.04574 49694.58469 46212.01977 47626.57299 77723.13513 55937.83178 51360.51703 60313.62701 2,2-dimethylsuccinate 326162.3872 347733.8022 346387.3912 316161.8259 274772.3211 394292.6967 370135.999 372559.9659 251956.0275 267123.8698 250526.8357 283459.6173 405881.7826 320109.4106 279538.2629 235578.0323 2,3-bisphospho-glycerate 30439.2422 9934.082865 26891.93848 41740.51905 32908.73883 55500.30489 38608.83482 28342.46471 19395.0956 57051.92844 34835.80545 59251.06215 74238.35719 46633.77881 18370.59774 15185.91589 2,3-dihydroxypropanoate 94066.4332 42730.66213 41877.28589 69873.82677 86234.42482 87846.6487 110965.6586 69631.49036 64540.21994 51733.53448 52915.00054 82848.14113 70929.08569 59844.66602 56100.01286 39969.24043 2-amino-3-oxobutanoate 7202043 11998303 6648539 4248716.5 3521173 2610358.25 940966.19 1719745.62 1293867.62 2134228 1644235.12 6842565 24226576 12632729 12946694 23237824 14010876 8237322.5 3093686.75 2222204.25 10887212 13180628 11481879 15095741 553536.25 828873.56 528347.88 697032.31 566931.12 710643.62 540752.38 3809668.75 698782.94 578969 645561.69 679382.06 705707.69 622890.75 632296.12 779615 2-aminoadipate 703701.88 1511616.12 778383.69 1223814.75 647142.19 740902.25 419891.84 663563.5 442556.38 404909.69 772607 617684.56 1411305.12 1217373.5 1589702.38 2557317 2381703.75 1501120.5 643929.81 544188.38 2062820.75 1236838.12 809331.56 1875227.5 263659.4844 215344.7679 244899.6166 225213.759 360648.6356 508282.319 399815.4648 376668.6185 178532.9848 242025.8172 103084.0681 89938.47674 79465.45567 137426.4355 108585.3911 174986.2672 2-aminomuconate 70385.66 133386.84 106404.16 88007.12 124815.25 134486.17 45758.39 128975.66 63986.57 88654.2 148186.73 95419.38 134312.14 122121.99 131696.75 166017.95 184348.48 163424.67 84993.06 61034.86 95884.72 132406.42 115552.62 116699.83 2'-deoxyuridine 2-hydroxyglutarate 2919905.75 3102499 3156336.75 6374913.5 3956479 3045184.75 1993240.25 2866213.5 2633681.5 3480119 2502643.25 2775079.25 3677859 2970370.25 3164908.25 3407010.75 2219461.75 3306288.25 2590716.75 1745765.25 2451079.25 3442709 2215815.5 3376794.75 2-hydroxyhippurate 61139.33397 64506.75905 21053.59918 30407.69647 217911.9959 177113.4392 114947.892 27492.9939 46177.26447 48549.80651 73569.44736 90208.62754 98202.20035 34319.70004 155608.7825 31468.61122 2-hydroxyphenylacetate 171410.27 345189.31 275486.56 391987.28 338489.22 344798.47 155983.81 339929.19 235098.02 211354.44 323185.44 238277.98 176735.23 193474.92 580769.62 230963.25 176943.31 337170.66 173191.7 209767.25 146476.83 122649.92 183866.17 187560.95 48069.04772 47467.61367 17478.23476 40040.53742 60954.38712 28621.06302 19240.02058 33056.7774 11685.67182 18101.86437 17750.33982 19759.1688 35256.9164 28751.80374 19924.04734 35236.49775 2-hydroxyvalerate 4261043.518 5563675.615 2618214.015 2171896.159 6565565.481 5010143.551 4455868.464 3923270.907 3094285.835 2980469.705 5691938.818 10584200.69 6585040.022 3146405.869 6236564.648 2255396.051 2-methoxyestradiol-17beta 100472.85 244347.77 208842.95 102048.92 154484.94 149243.88 153631.8 203353.73 271073.66 183353.77 262574.66 118226.78 150544.75 110259.55 187246.06 124253.65 112696.05 69710.05 86696.05 137751.14 198293.25 147702.11 150660.08 137759.11 55298.0064 43888.49072 57146.82345 60493.78437 60382.43669 36089.54042 69401.01864 46810.98852 45055.04574 49694.58469 46212.01977 47626.57299 77723.13513 55937.83178 51360.51703 60313.62701 2-methoxyestrone 3-glucuronide 131725.7504 42309.11292 120341.9335 142138.8373 82325.0269 111107.3198 111540.4712 61491.19677 28454.07098 106954.8437 83150.90806 89500.14303 139210.8287 105008.4216 68546.0809 84201.69857 2-methyl-3-hydroxybutyrate 4261043.518 5563675.615 2618214.015 2171896.159 6565565.481 5010143.551 4455868.464 3923270.907 3094285.835 2980469.705 5691938.818 10584200.69 6585040.022 3146405.869 6236564.648 2255396.051 2-methylglutarate 326162.3872 347733.8022 346387.3912 316161.8259 274772.3211 394292.6967 370135.999 372559.9659 251956.0275 267123.8698 250526.8357 283459.6173 405881.7826 320109.4106 279538.2629 235578.0323 2-oxoadipate 39815.87246 56972.37261 44863.31145 33431.62043 47178.5998 82044.98936 66396.27699 63545.40213 29108.53431 31139.53638 25726.51655 27299.28574 36096.48389 24111.37849 25367.77962 29831.76093 2-oxobutyrate 213155.4361 246738.6585 284288.8436 250581.3092 293152.4358 253102.1834 290908.6783 235555.255 237849.9079 256536.5016 272297.1986 260640.9425 301517.9976 269354.4584 251684.5973 244452.0124 2-oxoglutarate 9753783 6719592 10027295 12931230 11034534 10861227 15152911 8355399 19368958 17454960 15837336 16530910 14974760 16505832 14767955 19277886 14532606 21562210 17762338 15111992 24266110 28786744 16240123 12022069 608192.0935 548668.7964 472061.4551 327888.3044 486904.6995 368956.4519 410336.8455 437609.404 361126.3518 287551.5891 1120493.257 1160530.405 634466.1429 417613.7874 775546.4476 554238.1425 2-phosphoglycerate 91873.38907 93649.24002 56329.43149 102229.9441 68504.06227 28599.31885 19936.88857 108768.5627 139221.5393 389453.9229 37685.20851 40416.20387 29746.22962 20213.81502 87090.08143 37619.60402 3,4-dihydroxyphenylalanine (dopa) 45627.29 150887.2 42049.73 126518.72 58115.44 177421.75 54368.16 44574.66 70702.48 74442.73 285122.81 66581.05 56696.07 83681.11 78516.2414 59268.2005 26531.36 25964.78 27306.4 31514.71 22217.28 19551.28 183226.95 17529.01 3',5'-cyclic gmp 173163.33 121345.48 147650.36 191734.25 115279 100037.88 154951.17 104084.34 126160.04 158172 129820.62 137738.84 119331.35 78335.3 86605.7 106744.19 109616.07 108770.48 155773.41 114925.8 106312.66 106896.48 107021.43 110221.86 15438.59731 50579.48631 29488.71693 25407.34102 51970.19171 36929.68893 38369.95019 40911.54268 42908.72454 23702.68921 47705.38391 31451.85871 21362.18029 30007.4085 33170.95876 31750.04592 3-aminoisobutyrate (GABA) 50272368 65695900 19548036 23279640 22585460 27923242 18214050 17452086 16276776 15622933 22424214 22557900 33759424 35744764 22385472 23457710 23985238 21910542 17664474 17357558 25837358 19683064 22710466 34795832 3-amino-3-(4-hydroxyphenyl)propanoate 134563.6858 122857.8153 148163.0071 102538.3631 222520.2962 180596.99 230264.1298 127456.5066 108866.9366 116382.773 101544.9126 105558.2658 115090.8975 99903.54862 115611.5746 113700.0623 3-hydroxy-3-methylbutanoate 4261043.518 5563675.615 2618214.015 2171896.159 6565565.481 5010143.551 4455868.464 3923270.907 3094285.835 2980469.705 5691938.818 10584200.69 6585040.022 3146405.869 6236564.648 2255396.051 3-hydroxy-3-methylglutarate 1511119.5 2102992.5 2045995.38 1954586.5 2159278.5 1863823.62 1881431.12 1733356.88 1850264.62 1793108.62 2112423.25 2034329 2100432.25 2045876.38 2085354.25 1845680.5 3-hydroxyanthranilate 259767.22 381163.09 512405.81 415680.41 390807.38 401172.5 362397.5 404165.28 361313.88 372191.66 459812.38 336077.72 373243.28 451002.75 404793.78 348309.31 3-hydroxybenzoate 601401.8204 477304.9282 584659.3605 675292.1268 682371.4147 758022.5967 689061.2654 636468.3405 528273.7696 605940.2335 601034.1152 701072.9847 768097.0451 678130.5891 617923.9847 504269.5224 3-hydroxybutyrate 27775792 403036192 25908198 26142228 41003436 30561656 16335877 25646804 22823902 15681314 18345940 17890830 69647240 39476628 39270360 105367728 98443472 62635160 13032555 16492997 146817744 41453456 16038188 61862392 3753245.439 3771987.57 2800638.732 3184091.63 2345629.438 2630590.161 1697648.726 7861037.359 2083587.837 1730843.536 2608642.67 2547338.386 3104385.257 2621117.668 2065222.135 1840164.284 3-hydroxyisovalerate 30911508 66700860 45336476 59608436 48608060 75567944 52476800 27115124 36726388 26626518 47219260 27712456 26969220 36838196 30036212 30174964 38134040 57080228 51764824 30362416 37499340 21597414 31616628 44657888 3-hydroxyphenylacetate 48069.04772 47467.61367 17478.23476 40040.53742 60954.38712 28621.06302 19240.02058 33056.7774 11685.67182 18101.86437 17750.33982 19759.1688 35256.9164 28751.80374 19924.04734 35236.49775 3-indoxyl sulphate 48777416 22724574 19369332 27755706 55466136 43286496 20499738 23244060 46180048 26844780 27023234 36114108 23198690 23418076 8762202 8759961 9974173 38417560 28762882 10377254 5044490.5 4533269.5 19495200 7309193 1957486.196 4439742.37 2444398.141 5213856.603 5425124.103 4911563.536 6272334.651 2699893.326 2919431.397 2405091.849 3446517.44 4812410.426 2250027.587 1096329.15 4728559.742 4307272.823 3-mercaptolactate 212030.6467 210642.525 211287.17 182611.3 212202.3526 214174.973 213062.6287 210149.3699 211376.767 210963.9742 208750.2669 210184.0604 213314.6969 210768.5591 214874.5245 212821.5418 216067.2311 231926.81 211835.2316 212489.1113 212615.1454 211422.4388 214094.6107 211296.4047 3-methoxy-4-hydroxymandelate 469958.3625 507022.1914 218450.9384 492327.3405 556116.3574 632808.9968 764612.2891 520542.5235 617985.0818 84727.14086 294342.4191 584899.5084 876554.1549 622087.7315 275187.947 414112.1011 3-methoxy-4-hydroxyphenylethyleneglycol 224035.55 291447.34 230678.62 345753.06 326768.03 313720.66 190154.39 173084.27 213375.12 144036.64 194400.92 247748.39 132371.08 170360.67 199126.59 202198.92 168577.94 276065.62 199387.47 206338.31 240193.2 256171.55 169543.02 220235.95 9222849.315 9122943.788 32634.34 30746.45 10090.64 21151.86 22580.13 120612.63 22336.79 8284680.105 29113768 27004569.84 34699664 30448400 65980416 14104395 3-methyl-2-oxobutanoate 34081176 49040240 34904536 68734072 30117332 45039912 55457004 47391560 48491612 43135172 54000136 57404024 38014824 34778984 45568316 47260864 29552580 37211956 61764460 67404568 62415060 46962324 44954208 58011824 2256679.934 4430358.354 3370909 2401115.953 4080876.585 2947456.794 4520439.277 4245159.15 2275317.753 2280238.406 3561967.044 3269400.909 3430613.813 1966078.756 2213210.924 1865482.324 3-methyl-2-oxopentanoate 617523200 960300288 858660352 1317794176 680179776 918130432 943283328 1065291776 455247264 853887296 1131596416 1294117120 844418496 718585664 966206080 963824832 689366784 837923264 1100677248 954249536 1211512576 855555520 823889792 1268409472 24292771.21 44006958.51 30330141.44 27538388.14 49068775.66 28044492.73 37287328.85 39373490.58 17017050.46 21858199.78 24860179.8 25364771.74 25864897.69 19605185.31 16538360.41 20974726.29 3-methylglutarate 326162.3872 347733.8022 346387.3912 316161.8259 274772.3211 394292.6967 370135.999 372559.9659 251956.0275 267123.8698 250526.8357 283459.6173 405881.7826 320109.4106 279538.2629 235578.0323 3-phosphoglycerate 91873.38907 93649.24002 56329.43149 102229.9441 68504.06227 28599.31885 19936.88857 108768.5627 139221.5393 389453.9229 37685.20851 40416.20387 29746.22962 20213.81502 87090.08143 37619.60402 3-phosphohydroxypyruvate 12269.15 51334.45 11786.24 25473.9451 10156.59 15647.39 21187.57 21837.7761 26503.52 20926.5 13668.58 21561.13 19933.2241 16364.95 13006.87 22627.6034 21174.5923 24968.83 55535.97 22881.9601 24816.45 23302.68 14413.81 21317.86 3-ureidopropionate 457188.955 559535.0929 439745.5391 358985.2232 854699.186 644723.1598 871561.1119 395937.742 461450.8167 395150.673 360111.3104 492074.8777 334258.2027 380208.5037 434276.0478 370251.2441 4- carboxyphenylglycine 61139.33397 64506.75905 21053.59918 30407.69647 217911.9959 177113.4392 114947.892 27492.9939 46177.26447 48549.80651 73569.44736 90208.62754 98202.20035 34319.70004 155608.7825 31468.61122 4-(2-aminophenyl)-2,4-dioxobutanoate 64366.27 69534.7296 56622.7751 193267.59 70600.3801 15803.75 93307.66 107889.8 54896.9 112187.62 87059.4 38436.36 11338.97 61073.65 55705.619 21523.59 29755.3501 57473.2421 88354.31 26205.46 14189.29 45915.0135 39750.34 39130.6659 7290.503405 78835.18987 92528.36342 105004.0927 23197.32082 34393.29458 62105.80533 23373.64649 73994.4173 28205.01873 14453.42068 20235.94356 48441.70562 34270.06971 19770.73362 6954.513968 4-androsten-16alpha-ol-3,17-dione 100472.85 244347.77 208842.95 102048.92 154484.94 149243.88 153631.8 203353.73 271073.66 183353.77 262574.66 118226.78 150544.75 110259.55 187246.06 124253.65 112696.05 69710.05 86696.05 137751.14 198293.25 147702.11 150660.08 137759.11 55298.0064 43888.49072 57146.82345 60493.78437 60382.43669 36089.54042 69401.01864 46810.98852 45055.04574 49694.58469 46212.01977 47626.57299 77723.13513 55937.83178 51360.51703 60313.62701 4-fumarylacetoacetate 247815.4466 268592.1224 510408.4754 264717.0993 284392.867 46641.94883 243939.6434 42142.38377 126404.6584 199153.7579 537390.4118 373725.2172 193900.0012 290099.5004 485801.6534 240464.5201 4-hydroxy-2-oxoglutarate 46414.03485 6245.064606 8930.095204 20349.35123 26507.47385 34915.50034 36720.78305 27473.46672 31493.05381 42299.12195 17638.16248 10834.35451 20020.28759 9764.296082 20635.32201 7246.154405 4-hydroxybenzoate 601401.8204 477304.9282 584659.3605 675292.1268 682371.4147 758022.5967 689061.2654 636468.3405 528273.7696 605940.2335 601034.1152 701072.9847 768097.0451 678130.5891 617923.9847 504269.5224 4-hydroxybutyrate (ghb) 3753245.439 3771987.57 2800638.732 3184091.63 2345629.438 2630590.161 1697648.726 7861037.359 2083587.837 1730843.536 2608642.67 2547338.386 3104385.257 2621117.668 2065222.135 1840164.284 4-hydroxyphenyllactate 798368.3482 800035.4331 650615.4489 498457.7466 1014024.449 1190803.301 1212507.267 763476.5986 906816.8101 614232.8818 846485.4916 951318.7233 736399.1207 701892.9418 1133380.028 587637.5598 4-hydroxy-enol-phenylpyruvate 427032.25 964883.06 454550.88 612075.62 604044.56 548817 550787.5 684083.38 576217.31 618208.62 661448.5 651331.62 674124.31 659039.56 645305.56 595608.75 815326.31 522675.53 659956.44 659804.31 860230.56 626707.75 676766.31 794973.69 4-hydroxyphenylacetaldehyde 202387.77 317016.44 214175.34 243638.2 236415.28 253627.8 228730.86 253939.48 238245.62 252670.06 262238 262342.84 247291.11 261601.55 242439.88 255732.39 297973.81 207845.28 234999.86 276047.69 295339.94 257393.44 267391.91 260084.8 4-hydroxyphenylpyruvate 427032.25 964883.06 454550.88 612075.62 604044.56 548817 550787.5 684083.38 576217.31 618208.62 661448.5 651331.62 674124.31 659039.56 645305.56 595608.75 815326.31 522675.53 659956.44 659804.31 860230.56 626707.75 676766.31 794973.69 4-maleylacetoacetate 247815.4466 268592.1224 510408.4754 264717.0993 284392.867 46641.94883 243939.6434 42142.38377 126404.6584 199153.7579 537390.4118 373725.2172 193900.0012 290099.5004 485801.6534 240464.5201 4-methyl-2-oxopentanoate 617523200 960300288 858660352 1317794176 680179776 918130432 943283328 1065291776 455247264 853887296 1131596416 1294117120 844418496 718585664 966206080 963824832 689366784 837923264 1100677248 954249536 1211512576 855555520 823889792 1268409472 24292771.21 44006958.51 30330141.44 27538388.14 49068775.66 28044492.73 37287328.85 39373490.58 17017050.46 21858199.78 24860179.8 25364771.74 25864897.69 19605185.31 16538360.41 20974726.29 4-oxoproline 3496863.287 2060231.74 2493895.936 2446000.623 2721299.255 2772299.03 2920329.617 2313775.957 2481476.808 2128991.459 1679721.106 2758753.177 1758357.844 2123487.31 2858392.426 1980804.038 5alpha-dihydrotestosterone glucuronide 42638168.58 18175958.85 6533600.759 16739179.61 33443002.41 15105679.2 25090492.3 24972660.23 4502081.265 16610612.17 3508471.871 22542509.03 24035420.66 2827492.035 23528885.76 3538108.028 5-aminovalerate 57833.0073 87201.39128 56213.98917 47691.89799 104019.189 114261.9605 107811.4611 85034.26284 72030.97394 55114.0305 48470.5122 55604.08347 63216.00559 46379.71976 46126.06413 44955.75223 5a-pregnanediol 93692.73 50478.6 74598.05 174674.83 28406.25 16182.99 55871.21 52952.8 71768.45 16623.28 47842.86 43915.26 10317.23 31768.95 16115.42 27477.58 38822.2926 117285.16 69195.11 85617.73 54835.32 11067.89 14204.08 23189.7 5-hydroxy tryptophan 459455.31 278645 922490.12 718895.69 320518.19 630687 256081.42 822526.56 624792.5 744375.5 928364.44 212959.42 283888.41 513281.06 158998.16 219406.31 170096.02 149774.28 97457.19 225161.89 162037.84 173322.97 230426.52 155915.28 5-hydroxyindole-3-acetate 159123.03 84195.3 163068.59 105695.55 53545.3 187937.8 99533.99 129623.81 115404.38 111965.36 144440.02 59656.96 431824.97 407581.34 494534.84 404992.38 443538.56 519088.78 373963.53 743316.06 354566.56 315348.25 520582.47 292864.44 2034636.257 2840919.581 2156108.111 1701694.272 2711239.162 2139708.348 2651841.631 1486919.868 2198498.666 1819971.79 1467727.042 1247947.852 1467870.225 1140415.149 1244741.594 1586827.786 5-methoxyindoleacetate 3186459 3603535.5 1153682 3466062.75 3936065.5 2664974.25 2260355 2341690.25 3037755 3348778.25 2728445 2917416.25 1729861.75 2701429 1490932.62 2937054.25 1697069 2486127 2004533 2217967.25 1804428.12 1513697 1135176 2294218 462563.0273 739297.9094 465202.0115 643016.2611 504949.2414 792119.4562 454400.2688 795183.629 614154.2196 332183.4396 770657.0677 1042914.309 923574.879 538941.6844 778161.4723 348728.2433 7alpha-hydroxyandrostenedione 100472.85 244347.77 208842.95 102048.92 154484.94 149243.88 153631.8 203353.73 271073.66 183353.77 262574.66 118226.78 150544.75 110259.55 187246.06 124253.65 112696.05 69710.05 86696.05 137751.14 198293.25 147702.11 150660.08 137759.11 55298.0064 43888.49072 57146.82345 60493.78437 60382.43669 36089.54042 69401.01864 46810.98852 45055.04574 49694.58469 46212.01977 47626.57299 77723.13513 55937.83178 51360.51703 60313.62701 acetate 211707.6515 310123.3478 306323.4602 284055.8399 314191.4189 271533.0183 289034.2984 237242.3633 269835.7394 269301.8304 324305.0706 282808.9288 314300.5381 320387.9785 304479.6405 261149.3768 acetoacetate 4820082.5 3955827.25 4674721.5 11433961 3931787 5323380.5 6693535 4418546.5 6692586.5 8807350 4459494.5 8486933 7882073 7937785 6346074.5 7340841 7847981.5 8545056 10376228 6289022.5 8536175 9118138 6359939 7214253 213155.4361 246738.6585 284288.8436 250581.3092 293152.4358 253102.1834 290908.6783 235555.255 237849.9079 256536.5016 272297.1986 260640.9425 301517.9976 269354.4584 251684.5973 244452.0124 acetyl-glucosamine 1-phosphate 91522.23 56749.85 90236.34 155704.17 58322.57 18285.64 73354.44 23818.85 53546.12 97680.37 37147.11 187820.83 64342.55 87940.89 56360.1 48402.53 20853.22 43558.97 263935.28 103970.86 98703.7 115056.1 75767.53 100357.67 acetylglutamate 193892.94 236391.27 251320.59 1096029.38 281156.34 264660.38 226094.98 368543.78 188565.41 227521.36 402438.38 380535.81 198690.47 159921.53 178120.5 539976.94 138620.66 302495.56 351281.97 314000.28 141467.66 274144.84 188722.17 252860.36 acrylate 834940.3194 1241321.313 1242843.19 1076467.347 1306191.868 1040808.751 1222244.346 941672.3693 1071544.494 1044816.486 1219854.702 1152827.652 1216314.99 1258851.237 1207575.238 1044877.511 adenosine diphosphate (adp) 48862.13381 53300.56489 45360.34107 76799.83869 57019.60081 60721.33207 44388.51388 57404.94014 61065.02185 70675.90052 63682.76591 74919.82103 39488.91165 29892.88324 67004.14646 57509.52853 adipate 1688380 11215562 1961161.12 2224572.25 2879798 2267028.75 1470294.5 2271014.25 1716637.62 1817020 2349674.5 1654516.75 2375548.25 2660525 8563516 6706441.5 7218912 3324323.5 1869137 1715214.75 4377560.5 2542830.5 1798091.25 3081889.5 326162.3872 347733.8022 346387.3912 316161.8259 274772.3211 394292.6967 370135.999 372559.9659 251956.0275 267123.8698 250526.8357 283459.6173 405881.7826 320109.4106 279538.2629 235578.0323 adp 292327.59 1899826 324465.56 447672.59 4238970.5 80194.94 268731.78 94477.49 1890393.25 439064.69 261168.91 483924.5 355671.66 20344.63 71620 14829.38 98237.2 471707.88 4934741.5 1723086 1863179.88 1705753.88 1312117.38 2255316.5 aldosterone 8636980 8303188 13723286 5662225.5 7029223.5 7384412 8551334 9339999 13805168 8540144 10790179 5965615 6028384.5 5023797.5 9297298 5938327.5 3853269.25 7835046.5 5888405 6151637 8046310.5 6004854 6451938 5749598 44206.67428 39650.38112 50601.24311 50386.87183 50351.47933 29815.1789 66443.69625 41874.47054 43762.05733 44160.88823 41859.20354 42088.19751 68614.41792 51508.27734 51209.39504 54667.31363 allantoin 1423488.38 974844.81 1608699.12 1614968.88 1196157.62 1320709.38 696976.44 413578.44 490127.31 739714.38 568312.75 996817.12 1112311.62 836974.88 977592.69 698613.31 713227.44 818162.69 697749.5 403966.62 634468.69 564415.12 679318.5 1003955 846207.5687 671197.6814 688515.8383 677614.7012 450702.9311 633794.251 594658.5449 948830.0686 764354.1837 700274.6202 401972.7624 289957.7636 424526.8535 790392.6795 457898.7005 859743.5692 alpha ketoglutaramate 108095.48 128164.77 115030.05 120274.77 142113.23 109762.82 81465.97 319236.09 73242.45 95052.97 275309.5 249239.34 136576.14 102036.83 100795.74 155942.88 126871.95 71870.82 132053.31 180503.3 84836.87 100065.48 95805.42 219558.34 40542.51546 22193.94609 19186.82504 44038.01921 46945.14378 55352.83933 43943.93492 37205.92492 47469.00745 57051.38656 57989.83303 80213.75366 87748.88653 48185.82332 58449.6559 45007.22451 alpha-hydroxyhippurate 61139.33397 64506.75905 21053.59918 30407.69647 217911.9959 177113.4392 114947.892 27492.9939 46177.26447 48549.80651 73569.44736 90208.62754 98202.20035 34319.70004 155608.7825 31468.61122 androsterone glucuronide 27836822 106929128 53995848 155471248 108324184 71013920 83389984 142014400 21061712 33767932 163013056 16787952 24984532 68523768 86967576 129892032 116919296 137580800 136321344 187310448 43472088 59313028 175717008 27782682 42638168.58 18175958.85 6533600.759 16739179.61 33443002.41 15105679.2 25090492.3 24972660.23 4502081.265 16610612.17 3508471.871 22542509.03 24035420.66 2827492.035 23528885.76 3538108.028 arabinose 82599.10018 101998.7285 99099.87093 90714.29807 101275.9372 109678.4644 100799.4211 88707.81309 85735.84943 84666.03827 128445.8386 138847.6978 144836.4733 108317.7962 122546.7266 97624.93588 arachidonate 835671.81 854678 485742.09 296863.22 992086.5 324698.19 607278.31 478490.66 758245 266058.69 960701.69 233959.12 992792.88 624172.31 774882.81 1357093.75 1171329.75 293330.53 793222.38 1353306.75 1244199.38 590957.19 1079133.12 1372064.62 ascorbate 401041.88 215953.97 238320.03 2284756 2545384 205892.39 597057.81 1310139.12 661161.88 551336.62 6842687 1484774.5 142911.92 612826.38 56870.33 724259.12 1675750 662506.25 640265.88 473817.81 284996.03 159127.92 165839.41 176753.94 105629.9865 137447.1813 18640.87794 80086.00363 64421.67269 63996.22316 32299.98937 44702.06559 39846.73193 23287.01456 50760.26944 37153.19239 27346.88427 23304.24762 73129.6981 29485.83152 aspartate 22277864 21142156 25959104 31472846 26474254 14711032 15313955 16595968 21598568 22002710 18023790 23312958 15603467 14884518 17887962 11972347 9858287 17208900 16473243 12209512 13551192 22376156 11913989 14366223 872710.685 821522.1699 862440.6193 840376.1046 1028007.922 985437.2749 893454.3935 769163.6967 940521.8927 1021276.618 880129.938 930367.0637 1005802.309 865021.2275 984220.2109 933490.871 beta-leucine 54935.98228 91578.23116 63674.5767 43035.34879 147813.783 127214.0931 125027.2361 76594.78153 50819.80522 51621.24076 48815.78206 65449.57634 67128.67854 54378.13559 47543.29372 38503.70248 biotin 14325.80523 22252.27424 21405.8774 31333.62948 39442.25023 32790.45234 35286.46916 29652.65706 25847.16788 19778.71589 7924.168056 6577.385091 16293.14969 16013.56702 3787.844692 11865.10555 butanoate 473781.06 1171082.75 270194.38 1175998.88 547306.81 454324.5 185558.66 208178.3 196480.02 246681.38 457688.03 325047.06 624604.06 313142.09 422071.59 787594.88 321434.41 803631.44 309069.34 163493.77 351455.06 592677.62 468817.56 398908.56 caproate 163549.58 133173.95 163716.55 296377.31 284860.31 267458.88 181250.03 236615.61 275284.41 276200 249228.12 247078.83 176143.78 186474.95 139791.39 167266.19 191757.69 187962.8 243382.95 801897.19 228281.98 177395.08 221308.61 238379.94 3349251 3301852.25 3054161.75 2362723 2703367.5 1710345.75 2209051.5 3037594.75 2556522 3515078.25 3392647.75 4030806.75 2888536.25 4643600.5 3247331.25 3975935 cdp-ethanolamine 12162.4529 13301.9638 11781.94 13300.2924 10757.79 13705.26 12630.6075 12918.3938 12744.87 12702.0621 12766.783 12883.7334 12639.4545 10778.01 14058.63 12989.9946 12383.53 17330.7 11483.37 12787.2348 12871.1584 12750.6285 12719.0308 12772.0918 176688.6733 42973.1004 162323.4132 169103.4519 125258.2263 247625.4421 109614.4745 142272.5514 50209.45076 136971.89 59069.19342 133676.9216 134225.9561 187823.7187 124803.9002 128153.7913 cholate 178659.59 266621.94 503151.19 77775.33 1119876.75 157406.03 521998.44 1659141.5 377874 305328.31 1327824.12 331224.78 360461.22 197493.52 935163.12 224160.23 1131711.12 538933.38 282854.47 4788112.5 204087.2 435678.16 323284.38 254313.62 458608.5471 99050.20663 189603.9311 121937.8965 177494.4596 122965.8429 314952.2509 59110.26358 211050.6659 428955.6556 22032340.82 22712546.52 25082504.34 112667.6324 3434050.628 493699.0809 choline-phosphate 224035.55 289453.44 230678.62 345753.06 326768.03 313720.66 190154.39 173084.27 213375.12 142231.89 194400.92 247748.39 132371.08 170360.67 197320.75 202198.92 168577.94 276065.62 199387.47 206338.31 237224.95 264868.19 169543.02 220235.95 285732.2087 363317.699 354524.3669 272053.3698 309770.2754 279730.787 195801.8657 306111.4544 129171.4472 291271.8703 245973.1692 140015.9609 240143.1127 191577.3468 576231.8138 398041.7256 cinnamoylglycine 462563.0273 739297.9094 465202.0115 643016.2611 504949.2414 792119.4562 454400.2688 795183.629 614154.2196 332183.4396 770657.0677 1042914.309 923574.879 538941.6844 778161.4723 348728.2433 cis-aconitate 6621552.5 10155156 9202164 28084834 12101799 6032519 6952557 7466085 8868404 8992446 7640369 12145198 5855299.5 7423613.5 9880728 8534294 4954922.5 9632971 7580158.5 6305887.5 7155602.5 10734525 5787340.5 8284707 1691621.12 1889851.38 1310624.12 1671834.75 2067532.5 2208238.5 1382509.25 1701367.75 1084248 1283381.75 3286517 4489283 2436372.75 1720259.62 2288936.75 1716976.5 citrate 579903104 570676416 536609440 1043964800 706589824 553660672 611303296 661685888 681038656 513513600 517297312 533415136 467301536 515008160 507229824 473590080 352567936 508705472 611278016 538817728 561995712 523284736 423653856 523749984 10349608.07 13271502.87 7598708.908 13619789.81 12832020.37 17320306.23 9466041.185 14508951.73 6848878.05 8243737.343 15244834.59 29072234.32 16292395 13148785.29 14720635.02 13247504.8 cysteine 270254.06 704286.31 405510.44 430293.84 306542.81 276976.59 242130.66 415030.41 313367.62 390230.44 370397.41 356509.44 434676.75 751381 602639.44 289948.38 213335.09 426802.38 356762.88 316790.38 334140.25 571406.56 301278.28 420073.56 72130.04845 131231.3124 119224.1133 99641.84575 111998.1418 100126.847 109599.2043 91572.92873 89057.11195 99401.42571 98139.5083 86023.70335 121143.2715 116432.9799 93255.37131 109536.7805 cysteinesulfinate 124466.3475 276168.9496 136015.1965 134086.7416 82888.21347 93470.94135 65786.71963 87893.08281 143040.941 108298.387 66834.136 40663.76417 113763.2317 77719.94313 133346.7765 76339.36142 cytidine 568637.6836 445252.0563 600346.9673 509699.9313 624817.0784 334751.0366 541840.4186 86395.32473 383812.4987 476298.3559 174291.8272 86971.04311 181457.2553 234250.4061 157552.9405 251851.8643 dehydroepiandrosterone sulfate (dheas) 2175522.25 1598953.88 9205386 2033696.38 6795481.5 892120.69 1211938 865454.69 1508122.25 765221.62 2065308.62 1741407.5 685003.75 623853.31 2908131.75 2379965 3662837.25 2871478 1423518.25 1284831.25 1935723.62 2087782.88 954527.38 2660926.25 37277.03093 58688.10071 36724.61654 17051.79397 13059.56084 19389.7285 8891.591067 75102.13729 31325.20856 18023.47571 6923.211954 2285.235972 4496.082164 5185.408524 14605.32791 7152.644548 deoxycholate 5807817.5 1621224.25 1159255.38 3624815.75 21484436 271010.28 2296640 6473679.5 4769457 558662.94 5685983.5 1655754.12 2383082.75 1561230 3161548 2092841.5 4119659 11853876 3244011.5 8341319 3273997.5 1297375.88 2966110.5 311155.5 378704.5178 31230.56742 431045.3053 219733.2184 587181.9771 1823582.264 590497.8139 1414364.205 352042.1598 1246569.597 10563119.92 12820460.52 4535807.171 102023.378 1091775.941 897203.8162 deoxyguanosine diphosphate (dgdp) 48862.13381 53300.56489 45360.34107 76799.83869 57019.60081 60721.33207 44388.51388 57404.94014 61065.02185 70675.90052 63682.76591 74919.82103 39488.91165 29892.88324 67004.14646 57509.52853 deoxyribose 110380.86 114924.45 67450.67 213311.06 98679.72 147137.33 36171.01 189344.91 75539.18 35607.76 232348.41 98818 89892.85 173396.28 102639.69 51262.54 44522.51 102682.05 100495.77 88061.68 68791.98 87952.38 53678.79 83683.77 29400.90507 41987.80435 19893.37499 37906.50554 26942.59676 57529.75979 38645.8185 34938.12419 33663.1879 22552.80818 37622.19384 58011.22892 66068.65052 40412.05036 46097.35029 27678.91841 dihydrouracil 85165.52 107892.34 58438.13 106845.83 82075.91 93253.23 115403.09 300149.59 83713.52 66378.61 284678 100143.77 130802.97 165287.77 122439.89 85823.16 99937.12 177045.59 180136 68344.37 180561 67034.17 167747 186151.72 89923.37171 84300.90239 81429.29639 69868.60722 115949.813 76331.02114 79300.41123 91569.03112 59283.73909 44234.40495 48492.49486 43737.24389 67801.8364 59436.94321 59944.96677 77126.31248 dihydroxyacetone phosphate 23554.54 15401.14 28649.83 79659.96 124188.37 84367.494 36834.84 72660.0959 68214.32 45492.6 17735.44 36068.08 12790.72 72014.6832 28050.07 116485.6873 115499.7211 33275.98 425578.69 114113.27 124241.29 132675.05 156762.23 264004.53 37375.07154 77878.31648 46391.63794 46145.6964 56211.37594 34924.61301 31727.35284 254317.1592 22880.99026 49092.27596 15623.41712 32334.08806 58960.04836 33668.70342 112077.2 49639.56394 dihydroxycholesterol 52513.7723 50001.2353 52590.9967 51936.6638 53726.5284 63718.6092 48406.7661 33734.36 42565.5 49933.685 101913.83 51022.9944 53399.4856 56848.2235 58984.5538 54616.5764 64174.5467 63689.614 11945.01 158211.38 59561.0793 49689.4248 65815.5097 19191.65 docosahexaenoate 4648779 5830111.5 8006651 2354179.75 5534302 1617566.88 2768793.5 2409254.5 5195109.5 1227975.75 4015552.5 924601.12 2897329.5 3442113.75 4408853 6824821 6059564.5 1311597.62 2981641.25 5867040.5 6570659.5 2696578.5 4946430 7114312 52763.65768 122032.1552 96083.16184 102490.2956 52535.27731 110212.6305 87012.4635 268210.5724 115489.8858 123187.235 41684.51257 19660.95971 27334.61332 79813.41708 37954.14953 36168.62905 docosapentaenoate (dpa) 812093.12 871305.12 1345343.88 188578.44 862128.25 111736.79 416916.31 272848.25 693851.56 179588.97 564256.81 154332.2 583878.12 508382.97 641470.62 1479411.38 952056.19 248266.62 550092.44 1009882.88 642916.94 261754.5 831048.12 1597277.5 70290.29 319382.03 165447 157257.12 51404.27 89775.59 13645.65 610122.94 155892.94 139204.62 155466.0882 161869.5572 127906.2662 20971.89 171884.7293 149415.5197 docosatetraenoate 323851.81 159228.44 324058.44 58277.18 219594.98 41500.81 80693.09 38977.54 98586.34 31467.18 90531.3 10782.32 123161.51 103010.12 177285.06 440222.53 249039.88 35615.05 115607.25 223196.25 360559.75 138179.91 172692.66 323670.22 dopaquinone 106490.2 34782.52 112998.76 74123.51 111858.39 112879.36 158795.34 359875.12 107711.84 61952.41 444189.84 174565.03 61588.54 55044.14 31012.79 104110.69 45598.34 94788.45 218459.38 178605.23 214285.77 74921.91 24225.46 80810.31 61139.33397 64506.75905 21053.59918 30407.69647 217911.9959 177113.4392 114947.892 27492.9939 46177.26447 48549.80651 73569.44736 90208.62754 98202.20035 34319.70004 155608.7825 31468.61122 eicosapentaenoate 174226.66 122190.46 113198.6 38180.43 155254.66 17953.2 34700.25 29068.41 64991.95 55338.1934 20070.77 54251.3896 42671.24 27540.16 54855.96 80842.72 93450.62 38091.72 44591.46 82441.7 97970.4 43077.96 46871.36 109767.23 eicosatrienoate 170302.81 122854.83 191558.64 49734.35 150981.92 59508.43 73728.96 41739.27 98202.61 35719.99 89682.8 27129.71 116752.12 89566.38 104555.41 305497.62 179504.83 21526.55 104087.85 209199.53 215126.81 98074.18 151475.5 280648.81 epitestosterone glucuronide 1265431.769 512113.4799 445478.0408 839083.9261 1299564.978 776336.4474 649178.6649 900472.9602 123130.5897 623131.3255 96523.29306 558230.0373 504657.7167 294243.6622 237925.4308 270007.195 formyl-acetyl-5-methoxykynurenamine 55422024 22088304 25121542 95143128 95503272 62246264 31535814 26891060 28244144 37726916 37807428 37852992 29469736 26502294 11361462 22223400 10289305 62901328 42269964 37999912 6267685.5 10231623 31237802 10627224 formylanthranilate 1279068.12 10321776 1788470.88 2256933.25 1929364.5 5514818 1059215.38 1406754.88 1869012.25 1207880 1667397.5 1297926.38 3472759.75 6239172 15235024 3811926.75 5434489 7029054.5 3513461 6261075.5 3835051.75 3115818.5 3311918 3024967 329041.1572 481413.6137 375990.7506 284285.7701 828825.9407 268434.3054 615208.9403 196968.4774 355957.6023 690071.0476 313743.2362 266667.3754 274679.9786 177079.8354 255847.3489 220538.9872 formyl-aspartate 1132183.5 1154851.75 1772558.88 1293547.88 1368772.38 645327.69 881087.12 873049.44 1110960.88 623662.75 1284279.5 897631.69 669017.25 649727.81 987469.12 787970.75 813386.81 1039690.19 857895 1399774.5 1256869 934868.31 648070.19 895437 fructose 1-phosphate 415453.47 224835.31 379779.56 618328.06 276231.66 136377.86 892480.12 118713.98 265071.66 354490.53 220578.67 737421.69 261439.08 216050.3 349942 199395.5 95952.97 264196.94 637460.19 235233.53 645150.81 1011817.06 2628985.25 823964.38 75353.69266 75459.76831 214284.7361 63664.67494 90094.26993 41241.80941 58271.52631 404188.4148 84526.03058 120922.3963 82828.19226 28312.7638 52104.92613 43503.46383 74809.13555 61318.47074 fructose 6-phosphate 415453.47 224835.31 379779.56 618328.06 276231.66 136377.86 892480.12 118713.98 265071.66 354490.53 220578.67 737421.69 261439.08 216050.3 349942 199395.5 95952.97 264196.94 637460.19 235233.53 645150.81 1011817.06 2628985.25 823964.38 75353.69266 75459.76831 214284.7361 63664.67494 90094.26993 41241.80941 58271.52631 404188.4148 84526.03058 120922.3963 82828.19226 28312.7638 52104.92613 43503.46383 74809.13555 61318.47074 fumarate 630879 443710.91 761921.06 2007111.25 633848 362887.69 768225.06 580503.94 727156.12 809824.12 867064.88 1251359.62 572880.38 596451.94 1473916.5 786051.81 391446.81 1432137.88 1062273.25 657234.31 1080895.38 1404908.38 752620.81 1076857.12 249958.5542 272161.3359 271871.142 145706.5167 218662.6031 134550.2676 193803.3435 208746.1485 149327.0956 115268.6759 351227.0607 401363.177 264776.1619 679765.0215 342077.8184 502759.8673 galactonate 1242171.93 2073692.788 1480124.089 1450778.993 1337033.829 1510925.372 1349870.946 1404481.814 1385497.917 1119729.638 1673132.466 2506792.277 2078890.702 1749337.718 2818704.659 2292614.169 gentisate 61291.25 32245.42 61719.46 130248.23 192529.48 104903.61 185628.62 1029945.12 305295.75 173329.83 895939 379209.97 38966.16 61914.55 32982.09 35181.57 47096.32 51737.73 68102.28 456028.19 37268.48 43192.05 63710.85 30733.59 44821.16404 132000.7986 72831.43812 56010.8375 93894.96601 175064.2441 152364.0052 41610.86925 79385.2928 134696.5199 103274.6189 185699.8988 244088.0555 95159.21307 151736.8414 36294.26214 gentisate-aldehyde 8780795 7417794.5 9001256 9733329 10892508 8614719.505 6575001 8931186 7958535 8179555.3 9980035 7814625.5 8259639.255 8411182.315 7493728 8171295.985 8120688.715 9609578 8438259.655 7700631.5 7884313.555 8080026.685 8058219.385 7923767.575 gluconate 597663.5 703924.88 630808.38 2121911.75 640105.62 537908.19 400237.09 547756.69 310566.66 512341.34 519948.03 730904.81 741218.19 829991 730713.94 528925.19 246316.06 288775.97 358159.28 281817.47 327205.78 774190.94 428685.81 534473.62 1242171.93 2073692.788 1480124.089 1450778.993 1337033.829 1510925.372 1349870.946 1404481.814 1385497.917 1119729.638 1673132.466 2506792.277 2078890.702 1749337.718 2818704.659 2292614.169 gluconate lactone 41741.45724 38545.27723 42708.30657 33951.72259 33783.43448 40410.37474 42910.28267 39941.62884 30668.6004 37546.53069 49463.44062 53246.32585 50977.83831 58366.01465 54729.85232 50355.03322 glucose 4996074 7421843.5 4145507.5 3237530.75 4955236 13307171 15233573 11001418 6239534 8529712 9637955 8798806 8042108.5 9090487 9549133 12982492 10966591 9798542 10474928 9940336 12563818 9617434 12299101 15365136 1831962.27 2601421.477 2576176.082 2399887.529 2673898.132 2359112.679 2400186.957 2134379.244 2235120.171 2155055.059 2636142.748 2658761.111 2762162.212 2705673.649 2515847.775 2243746.358 glucose 1-phosphate 415453.47 224835.31 379779.56 618328.06 276231.66 136377.86 892480.12 118713.98 265071.66 354490.53 220578.67 737421.69 261439.08 216050.3 349942 199395.5 95952.97 264196.94 637460.19 235233.53 645150.81 1011817.06 2628985.25 823964.38 75353.69266 75459.76831 214284.7361 63664.67494 90094.26993 41241.80941 58271.52631 404188.4148 84526.03058 120922.3963 82828.19226 28312.7638 52104.92613 43503.46383 74809.13555 61318.47074 glucose 6-phosphate 415453.47 224835.31 379779.56 618328.06 276231.66 136377.86 892480.12 118713.98 265071.66 354490.53 220578.67 737421.69 261439.08 216050.3 349942 199395.5 95952.97 264196.94 637460.19 235233.53 645150.81 1011817.06 2628985.25 823964.38 75353.69266 75459.76831 214284.7361 63664.67494 90094.26993 41241.80941 58271.52631 404188.4148 84526.03058 120922.3963 82828.19226 28312.7638 52104.92613 43503.46383 74809.13555 61318.47074 glutamate 5-semialdehyde 461065.2403 515767.5921 319060.8728 378190.8013 466705.7866 477883.9189 480134.9194 588227.4224 336367.6022 270676.6561 413514.9576 437991.1178 646251.3587 363722.7121 735334.762 386348.8728 glutarylcarnitine 92745.63975 4245.403295 72914.01071 52789.63964 751.7434774 25381.76824 18525.1974 45259.71584 2143.789632 208914.7239 34763.31144 110305.0238 2044.009632 56420.70566 115507.898 48500.52328 glyceraldehyde 3-phosphate 37375.07154 77878.31648 46391.63794 46145.6964 56211.37594 34924.61301 31727.35284 254317.1592 22880.99026 49092.27596 15623.41712 32334.08806 58960.04836 33668.70342 112077.2 49639.56394 glycerol 3-phosphate 684476.81 453444.22 820105.19 1963691.12 324759.41 246826.75 426672.19 166407.08 342344.22 419781.66 297884.94 887072.44 502922.88 509920.12 706846.38 417819.38 101147.41 448340.56 159859.84 86018.46 142649.3 771018.12 406867.09 233070.27 86073.50147 137270.9236 155152.3609 80623.51787 156244.3426 93234.39464 118672.8416 190945.8627 110734.785 130634.0241 142358.3955 42327.69519 106605.3264 67641.92745 62663.7068 132840.7071 glycochenodeoxycholate 562009.69 2905078.255 75252.2 620722.12 2586543.75 1841365.5 185784.73 3817111.25 147703.64 79145.55 3175253.75 2474932.5 266181.12 188289.84 4388798.5 2162159.25 11265728 256608.64 295866.12 1040399.62 648593.44 547275.38 380807.09 431362.03 207466.7913 264877.6681 80058.30651 142504.0599 2935988.895 3985753.992 1880229.857 1986962.334 139631.2206 1258119.133 9417534.122 21056868.42 2324855.464 819837.8196 10103909.24 540438.4644 glycocholate 99229.93 449179.66 449579.47 624928.69 563853.38 79600.62 74662.12 2762989 41449.62 84270.27 5136568.5 5638469.5 244978.23 128488.07 4726421.5 2216121.75 12154154 37575.71 558397.56 1456608.75 208856.64 454545.09 840208.56 1477505.12 43220.12749 105263.6149 30167.8323 35737.83969 337135.9838 312202.9501 1161220.521 234322.5599 49278.40581 493313.9954 5305821.11 6098270.296 2544792.266 432930.4771 7051240.79 88321.73283 glycodeoxycholate 562009.69 2905078.255 75252.2 620722.12 2586543.75 1841365.5 185784.73 3817111.25 147703.64 79145.55 3175253.75 2474932.5 266181.12 188289.84 4388798.5 2162159.25 11265728 256608.64 295866.12 1040399.62 648593.44 547275.38 380807.09 431362.03 207466.7913 264877.6681 80058.30651 142504.0599 2935988.895 3985753.992 1880229.857 1986962.334 139631.2206 1258119.133 9417534.122 21056868.42 2324855.464 819837.8196 10103909.24 540438.4644 glycoursodeoxycholate 562009.69 2905078.255 75252.2 620722.12 2586543.75 1841365.5 185784.73 3817111.25 147703.64 79145.55 3175253.75 2474932.5 266181.12 188289.84 4388798.5 2162159.25 11265728 256608.64 295866.12 1040399.62 648593.44 547275.38 380807.09 431362.03 207466.7913 264877.6681 80058.30651 142504.0599 2935988.895 3985753.992 1880229.857 1986962.334 139631.2206 1258119.133 9417534.122 21056868.42 2324855.464 819837.8196 10103909.24 540438.4644 heptadecanoate 45316.7 18061.68 190409.02 47661.06 80168.6658 89054.6144 28207.74 69874.45 43510.36 20194.05 184701.56 77960.5957 24041.71 43203.83 48198.49 37269.85 21043.69 45637.99 175200.59 456420.12 74143.3 78426.23 112346.6015 36700.17 41485.69184 40855.93939 51211.56974 43569.2695 46172.75369 40544.48667 36225.81166 32936.92927 36092.5866 43177.73424 47165.10707 45622.97188 32907.26275 38810.13669 39754.32832 31699.36146 hippurate 80004280 81300872 62654388 114800200 198913648 63211484 55031676 69367448 71368592 68734120 70894456 41532380 16190516 25426974 11356046 19727438 13510817 22654516 94258736 288176992 88946016 56844640 70402400 68528232 6991329.065 11579284.05 5680934.819 11620735.07 8323420.177 13040775.91 8727162.565 6105960.059 10862182.78 4983018.323 8566750.189 12959302.39 13125791 6342028.49 12743455.11 3118653.141 hydroxyglutarate 1397449.517 787164.1343 1282155.912 1200120.525 1824921.965 1481533.217 1961504.194 1217053.579 1175443.023 1655265.035 1108331.112 575738.1411 1376536.648 838676.4564 921949.9712 1291594.016 iditol 47809.47945 39228.94039 13539.87327 19293.3277 22748.53642 17708.2172 22669.30808 36999.76122 33310.72084 8284.90322 1857132.598 2752226.104 2494820.961 1802995.372 2140164.821 2046666.107 imidazole acetaldehyde 30134.14451 32255.9367 35514.65074 28802.21219 36469.4963 37728.13158 39020.82275 29588.89469 31872.48761 23500.396 24832.99069 32784.78027 26414.68012 30960.68341 37633.18843 29855.27806 indole-5,6-quinone 487592.1488 586264 402337.25 489995.34 536575.88 539781.44 432331.75 536858.19 451110.19 544987.56 511432.41 491210.81 534623.25 487445.94 492164.19 482474.47 621079.38 510270.62 465921.84 529409.5 484842.28 491823.72 505956.5 504019 66141.5456 68188.18922 62427.90493 69780.01942 67089.57053 67006.61081 65181.42181 65529.71808 66308.16925 64632.33812 64297.56286 64289.89377 63135.02034 68441.0212 62285.61403 63217.86227 inosine 746844.513 116003.0113 187575.7595 768880.9522 158472.5323 102222.9397 124688.9488 257329.6733 105225.3052 110190.7618 75876.41045 112360.0125 199658.927 145681.8097 192165.9977 117345.2581 isopentenyl pyrophosphate 62801.63 95638.04 60346.68 113222.82 55306.12 129017.45 136002.95 97509.05 101752.25 100099.09 103717.54 100444.88 77240.48 73701.05 90815.91 118425.73 78338.96 84200.3 139988.27 158615.86 168412.14 106446.67 110562.24 142769.69 kynurenate 867911.81 827590.25 1353718.38 1946121.25 1033554.69 851924.75 465285.78 976807.75 706824.38 396814.94 943790.62 681747.31 438223.25 712910.81 1081934.12 575148.31 535171 3349186.75 561582.31 1086983.38 585017.12 487831.19 425945.97 424730.56 172520.8835 134344.6815 106084.3091 160311.9728 205488.6771 283098.4355 216338.5398 170957.5727 168610.7164 163436.3271 172485.2861 178744.8917 170024.9172 114036.6644 172391.2764 158104.1472 lactate 877133376 851961664 659899520 1141356928 830954752 799424192 912982208 601584128 1171809920 1696415872 919026880 2299243264 580165824 550173248 619150912 783872960 647012864 1048895936 1185622272 956377920 1040607104 1156880640 1203431680 1299414272 257140749.8 147936063.3 249979449.5 207438737.5 184963431.4 135078126.1 177708420.6 112974384.6 119488135 258598496 302093190.9 210498041.8 170037555.2 210891559.7 230467582.1 158788264.4 leucodopachrome 106490.2 34782.52 112998.76 74123.51 111858.39 112879.36 158795.34 359875.12 107711.84 61952.41 444189.84 174565.03 61588.54 55044.14 31012.79 104110.69 45598.34 94788.45 218459.38 178605.23 214285.77 74921.91 24225.46 80810.31 61139.33397 64506.75905 21053.59918 30407.69647 217911.9959 177113.4392 114947.892 27492.9939 46177.26447 48549.80651 73569.44736 90208.62754 98202.20035 34319.70004 155608.7825 31468.61122 levulinate 2256679.934 4430358.354 3370909 2401115.953 4080876.585 2947456.794 4520439.277 4245159.15 2275317.753 2280238.406 3561967.044 3269400.909 3430613.813 1966078.756 2213210.924 1865482.324 lyxose 82599.10018 101998.7285 99099.87093 90714.29807 101275.9372 109678.4644 100799.4211 88707.81309 85735.84943 84666.03827 128445.8386 138847.6978 144836.4733 108317.7962 122546.7266 97624.93588 malate 13121152 10268137 14203738 34550228 13160181 7710138.5 14216393 10367965 14844657 17921042 16361874 26068824 13207935 13132148 29896536 17551760 8401118 26038298 20018116 14208873 21255316 27511138 15533122 22290942 114022.1766 150992.2572 121334.8433 59166.30918 133334.321 70536.58286 101948.4763 126637.3819 64377.51362 59015.49002 302020.0922 304246.9339 199271.8492 105778.4076 237458.0124 83473.01892 mandelate 48069.04772 47467.61367 17478.23476 40040.53742 60954.38712 28621.06302 19240.02058 33056.7774 11685.67182 18101.86437 17750.33982 19759.1688 35256.9164 28751.80374 19924.04734 35236.49775 methyl acetoacetate 2256679.934 4430358.354 3370909 2401115.953 4080876.585 2947456.794 4520439.277 4245159.15 2275317.753 2280238.406 3561967.044 3269400.909 3430613.813 1966078.756 2213210.924 1865482.324 methylguanosine 101582.76 76125.79 81520.66 165539.91 67607.83 91090.58 83293.64 66331.52 70141.42 65353.32 87031.44 65662.95 65986.79 95409.71 77948.14 74725.88 50188.21 92882.84 87238.69 79533.16 63049.89 58179.66 68061.62 48622.45 methylmalonate 6178694 3909359.75 6459063.5 12498025 6740199.5 4040717.75 6452417.5 7481734 7910093 6856500 8818303 8426360 5710181 6692114.5 12304388 6898526 5113813.5 14500315 9632918 8207603.5 9853052 9211524 9458184 7214157 1293024.858 1176125.198 1298240.863 1072079.712 1036372.814 1389387.216 1085512.759 1163362.245 804375.6026 886025.6062 1302001.355 1612131.751 1670720.682 1232219.973 1818481.643 823471.4772 NAA 1981349.5 1077477.88 1857680 2485521 2017141.25 1412099.12 1069153.5 1390696.38 1614667.75 1821531 1936185.12 1317205.88 1314969.62 911016.75 1387132.38 1733795.88 1134330.62 1462633 1747122.38 1295761.12 1547816.25 1576533.88 1321349.75 1576086 n-acetylalanine 461065.2403 515767.5921 319060.8728 378190.8013 466705.7866 477883.9189 480134.9194 588227.4224 336367.6022 270676.6561 413514.9576 437991.1178 646251.3587 363722.7121 735334.762 386348.8728 n-acetylaspartate 91184.19347 120191.3519 115665.7704 118026.0401 107666.4835 111796.8239 106074.2215 100167.714 96693.39627 106160.0299 112195.5016 114283.9059 141172.4363 131649.0206 105157.7662 113698.3714 n-acetylglycine 553536.25 828873.56 528347.88 697032.31 566931.12 710643.62 540752.38 3809668.75 698782.94 578969 645561.69 679382.06 705707.69 622890.75 632296.12 779615 n-acetylneuraminate 19880.53054 40646.63283 23209.41246 40911.16633 27315.33701 17750.1368 16657.4817 40427.92726 22788.24377 12923.9125 13706.78116 21795.70159 15807.36713 31025.83651 41804.39412 40754.79445 n-formiminoglutamate 43024.54 36722.67 65807.2 165892.41 53808.34 59505.78 35100.6 563443.12 36570.22 50463.35 260371.64 94673.42 28075.42 57165.27 26575.83 32472.39 11215.47 122377.57 47861.59 87293.52 26498.83 51155.38 29533.56 37873.03 20697.44 366788.5 169171.19 117464.46 1331672.5 718054.81 810164.44 495599.81 104709.02 10082.38 33044.79 383173.03 198147.91 78864.78 33893.39 122704.3249 n-formyl-glutamate 91184.19347 120191.3519 115665.7704 118026.0401 107666.4835 111796.8239 106074.2215 100167.714 96693.39627 106160.0299 112195.5016 114283.9059 141172.4363 131649.0206 105157.7662 113698.3714 n-glycolylneuraminate 33206.9665 46457.51756 43162.09108 42210.53399 45537.292 47062.4953 35078.42173 38842.36852 29376.18012 40939.08431 43002.28971 34264.72241 53233.49824 42711.54154 43985.47138 55006.63284 octanoate 286116.75 210293.92 337654.5 257588.2 249641.66 123365.86 164817.52 176514.41 210461.66 95833.98 242870.66 147672.58 117418.1 116423.41 179705.36 145133.77 181928.8 271003.59 173230.09 277191.28 210930.59 167854.06 121435.2 168099.75 653629.31 761722.75 717886.38 620436.19 546846.5 533507.38 571456.56 833013.62 839350.5 566157.25 653676.12 610082.69 539839.88 704821.69 832981.19 710208.81 oleate 2111666 2567018 3449311.5 1236286.75 2719931 858064.12 1054403 719453.75 1188854.75 520778.72 911602.69 795671.19 2209495.5 1510346.5 2073623.12 3343181.5 2913596.75 957217.44 1223184.12 2964053 3432655 1678903 2150451.25 3301316.5 2493613.803 3211096.32 2979703.374 2911953.741 2673422.188 2969080.719 2670871.771 3423117.17 2468489.348 2596630.449 2572013.868 2544032.106 2398523.347 2450145.626 2325875.177 2346675.078 o-phosphorylethanolamine 46696.54406 61988.59156 71549.57625 44174.96767 78397.21482 37004.06841 61411.86541 84256.97917 27303.38972 53161.60985 26363.92094 18731.76274 23945.18628 22473.08868 123303.0897 30836.99089 ornithine 5148958 7315254 5596999 5569942.5 5594135 7041944.5 3655135.75 6585164.5 4481149.5 7082349.5 11499297 6566268.5 9810956 16245620 3844543.5 4554883 5326741 3057662 4098122.5 6433812 2131593 4132276.5 3924228 2027954.5 58165.23102 68376.63698 58321.12842 56873.98173 65713.22582 105986.7047 98026.56392 43706.06512 55782.53407 54773.78461 86370.9723 87640.16856 109710.6435 74567.78685 88036.49169 47305.4108 oxalosuccinate 130685.17 139812.47 114596.2 241818.58 84262.32 218950.53 292678.47 348250.97 106390.61 121564.39 388065.72 165004.2 258050.52 223907.98 149797.67 183891.05 167761.95 198035.81 238094.75 281723.22 272649.91 95791.9 219346.59 173544.42 18216.33085 60223.6482 17394.85066 20919.2687 58876.78885 24856.22731 40533.17899 29616.82678 37506.00636 29250.50115 33035.54326 7341.062737 22510.35147 25100.05518 34620.28083 24545.78803 palmitate 762429.25 759462.25 3961779.5 636522 679826.44 482741.56 414584.22 420122 614236.25 345540.5 768071.56 236370.52 512231.47 470319.5 497345.5 799954.19 651024.12 456775.41 621198.75 1359311.75 1797158.75 925573 681342 1391401.5 88327.5034 166690.5402 103024.7005 156244.515 168454.4476 165164.0474 133367.5541 130273.7702 133674.2613 162454.4866 160771.8807 154375.1538 151410.0643 168727.2283 152039.6362 149728.045 palmitoleate 76335.47 222056.62 189636.98 191158.45 399067.81 68818.41 111650.83 81003.82 132912.36 42651.05 85238.95 169330.25 117808.79 141486.14 110476.62 234126.73 139802.34 47951.53 70721.12 181871.83 242336.97 80057.62 110313.3 320926.69 palmitoyl alanine 334404.25 391896.59 252967.48 375870.16 191509.33 75110.8 157182.89 185875.02 244275.36 81534.73 432160.28 88731.85 81953.45 104387.26 316992.44 305028.56 207956.92 304963.28 245438.61 590909.62 457269.88 250882.16 157251.06 430071.19 palmitoyl phenylalanine 35547.11 53221.19 72834.75 68598.7 24632.13 35169.68 13084.45 26340.8 35960.97 36127.271 113720.29 31930.29 39945.07 32281.94 56593.89 153608.83 65399.01 122808.5 65206.89 243225.17 133357.72 24458.41 47217.14 104910.42 24207.31783 45613.13616 24136.76342 34719.57148 36432.83105 28218.80384 28087.53155 22717.35185 30335.75159 39415.34088 27716.03336 29496.47442 24828.01657 20326.81008 28511.49321 34355.99199 palmitoyl proline 284717.81 297403.62 346519.66 89717.68 116460.28 95833.2 138128.7 132429.22 134201.62 51750.54 350650.59 40368.33 121420.16 95711.02 253441.73 289969.47 145294.33 222719.09 194409.5 471947.72 208535.58 156014.53 113936.1 248306.55 palmitoyl-cysteine 24416.45 25681.0428 28565.9 31286.79 18338.94 13330.64 34731.9148 39458.52 38124.86 30884.879 122864.83 17441.37 22388.6057 32713.7808 22756.6721 17843.15 11790.28 17145.1 23865.49 74178.48 25593.81 20763.13 30223.229 24309.72 palmitoylglycine 854288.75 765397 1302426.88 598823.31 564558.81 180937.39 375689.31 538306.44 626738.94 208096.55 1718505.25 141629.52 380174.25 365830.03 801400.44 824014.69 828223 826856.44 690676.69 2471783.25 1349662.25 821877.81 456754.56 1282440.25 1806124.38 159547.06 1628494.25 446551.81 953671.81 1075157.38 275064.16 22471.42 798714.19 955571.06 644886.44 511150.31 959186.5 675418.81 658061.88 853290.56 palmitoyl leucine 208747.41 301961.03 345210.44 238618.86 266105.5 180801.61 98041.59 192204.86 131687.84 45647.79 517914.5 125690.8 144685.19 71677.98 249161.77 310794.81 227952.39 231540.77 203275.34 614593.75 367171.41 81873.23 145614.84 313005.47 phenylacetate 202387.77 317016.44 214175.34 243638.2 236415.28 253627.8 228730.86 253939.48 238245.62 252670.06 262238 262342.84 247291.11 261601.55 242439.88 255732.39 297973.81 207845.28 234999.86 276047.69 295339.94 257393.44 267391.91 260084.8 phenol 71316.26 93783.52 101277.33 42587.61 175108.27 146000.38 70192.61 230092.36 146282.25 96484.14 185145.97 148116.64 87161.12 99275.64 163873.89 89893.62 99921.71 180943.33 135687.67 138559.08 56961.8 409729.41 153797.33 154113.67 phenylacetaldehyde 19687683.32 19330868.82 21997164 19504984 19012152 18460708 18881701.04 18636265.06 18539164 18183088 18103762 18922501.08 19816541.26 19178275.7 19817436.98 19470240.36 19543677.26 22851842 18661968 17754504 19541782.22 18359014 18932903.42 19019624.92 2884.882462 10622.80049 7282.993807 8217.576717 47473.73314 18872.60267 16775.7525 7253.468978 3796.054304 21180.78574 23618.75229 35792.83793 43494.22255 8557.181752 22746.16343 15732.70999 phenyllactate 5644649 15988436 1924761 11595833 7827941 4903213.5 5926911.5 6199088.5 10332296 8167502 6996448.5 4825612 3351150.75 5622451.5 1602881.62 4759484.5 1436236.88 2181546 3199681.5 4912560.5 4800714 1865606.25 3237975.5 2237409.75 630422.901 782749.8976 558321.7217 1383915.478 756356.787 696034.0083 720135.012 1181565.874 1143521.812 364104.0807 915055.4367 1010576.349 715315.9459 517566.6244 1367087.102 436994.2904 phenylpyruvate 107546000 101140472 80423592 137291520 92972520 98966336 92921528 98740208 85112216 81632920 128453224 107441504 86153992 114471456 59346888 82947552 62340208 66988044 121487280 108606984 88744040 74338928 76936480 87286552 95026.35938 83081.91802 86392.16932 94746.04241 89161.81863 93118.49588 84924.63536 86986.95326 83844.98502 90354.89326 86200.47871 88625.1482 92318.72987 92833.0427 85437.83168 85436.86043 propanoate 536366.62 969354.94 670599 1159368.38 684326.69 652820.06 548554.81 840423.25 650851.12 564821.56 805587.12 668297.94 534969.12 666027.25 803302.06 532112.19 421816.53 874787.31 615963.5 697232.19 614381.06 561587.19 559999.81 587856.56 60503.88342 89866.67961 50277.4286 50906.53081 66757.1305 86460.26769 84307.74511 78578.00132 44332.18478 39497.48695 55180.29038 69420.63969 80678.29506 52728.38912 76065.39414 40138.89331 pseudouridine 2942154.221 4166663.73 2698048.918 2587501.905 2090558.818 1692036.964 2404829.863 3361936.243 3205792.939 2654163.401 1573706.698 993927.0113 1827456.327 3199080.978 1887290.888 2917378.618 pyruvaldehyde 343075.81 624450.25 274211.72 150410.02 321438.38 1552996.62 2014247.38 1298496.5 530744.56 871775.88 1020676.06 781995.5 681508.19 742546.38 772691.06 1539606.5 1452623.12 949342.94 1058651.88 1356919.25 1513020.75 837529.56 1437836.62 1679968.38 pyruvate 39517264 50035148 30386206 95990416 35459016 84890936 109808304 75828208 84948112 153035424 74519160 300904640 68663840 60552772 94694304 80690624 55280820 66774992 113639288 63264676 89562840 88265504 75807040 131083240 3635385.271 5774036.423 8046682.832 4572983.943 5261789.141 2498602.066 4758778.223 3768177.62 3008832.893 5259781.234 12236388.81 10456790.86 7128517.26 7961046.398 9018383.298 4309971.337 ribono-1,4-lactone 1397449.517 787164.1343 1282155.912 1200120.525 1824921.965 1481533.217 1961504.194 1217053.579 1175443.023 1655265.035 1108331.112 575738.1411 1376536.648 838676.4564 921949.9712 1291594.016 ribose 78047.13 135207.42 73198.7 62672.31 84868.48 301078.12 336393.94 221805.53 107806.62 159831.36 187076.64 156850.22 142052.41 158850.2 152616.02 265911.97 251537.78 199512.62 204587.2 222555.33 256294.06 175586.67 263185.5 309625.62 82599.10018 101998.7285 99099.87093 90714.29807 101275.9372 109678.4644 100799.4211 88707.81309 85735.84943 84666.03827 128445.8386 138847.6978 144836.4733 108317.7962 122546.7266 97624.93588 ribose 1-phosphate 175270 52693.89 80921.43 101575.99 99429.75 14034.33 38592.23 10063.08 61176.8 39315.01 30448.46 90834.63 49738.11 39305.46 105259.6 31569.76 18175.07 89329.17 158865.66 111936.27 55958.75 163962 96110.2 150761.17 94717.66029 40287.36019 45104.70279 90766.86553 37890.45644 37761.56647 28984.45907 66136.68426 47180.63445 81606.42136 36169.26317 18533.33086 23708.47881 19306.23765 52442.1013 36450.64656 ribose 5-phosphate 175270 52693.89 80921.43 101575.99 99429.75 14034.33 38592.23 10063.08 61176.8 39315.01 30448.46 90834.63 49738.11 39305.46 105259.6 31569.76 18175.07 89329.17 158865.66 111936.27 55958.75 163962 96110.2 150761.17 94717.66029 40287.36019 45104.70279 90766.86553 37890.45644 37761.56647 28984.45907 66136.68426 47180.63445 81606.42136 36169.26317 18533.33086 23708.47881 19306.23765 52442.1013 36450.64656 ribulose 5-phosphate 175270 52693.89 80921.43 101575.99 99429.75 14034.33 38592.23 10063.08 61176.8 39315.01 30448.46 90834.63 49738.11 39305.46 105259.6 31569.76 18175.07 89329.17 158865.66 111936.27 55958.75 163962 96110.2 150761.17 94717.66029 40287.36019 45104.70279 90766.86553 37890.45644 37761.56647 28984.45907 66136.68426 47180.63445 81606.42136 36169.26317 18533.33086 23708.47881 19306.23765 52442.1013 36450.64656 salicylate 601401.8204 477304.9282 584659.3605 675292.1268 682371.4147 758022.5967 689061.2654 636468.3405 528273.7696 605940.2335 601034.1152 701072.9847 768097.0451 678130.5891 617923.9847 504269.5224 stearate 400821.44 230023.53 1595282.25 645335.06 164650.73 131429.42 473674.88 2525980.5 1794257 387978.28 2484532.5 225049 201824.83 92032.26 149851.94 456134.94 121717.06 667953.19 1238621.38 6348740 1851447.12 786912.12 231180.94 1194795.62 88517.49421 188024.8745 143714.773 165353.8063 171583.5941 155839.9781 119668.308 121783.7943 126943.08 182522.7946 152173.0556 144269.4609 124628.3337 146258.9533 149678.8643 155648.675 suberate 2984987 5129975.5 3296078.5 3396130 3193739.25 3428421.25 2745450.75 3025281.5 2856703 2860526.25 3061181.25 3078879.25 3204506.313 2850515.25 4345459 3376276.75 3143486 3058714.5 3072684.1 3147117.305 3018633 3264726.93 3092885.378 2859741.25 289865.474 271824.738 249834.0453 265571.8184 323577.3135 294755.7721 260925.4815 357250.0554 213094.5184 238745.2798 227635.1889 215751.8874 210032.677 220207.0539 252840.3696 262944.8649 succinate 6178694 3909359.75 6459063.5 12498025 6740199.5 4040717.75 6452417.5 7481734 7910093 6856500 8818303 8426360 5710181 6692114.5 12304388 6898526 5113813.5 14500315 9632918 8207603.5 9853052 9211524 9458184 7214157 1293024.858 1176125.198 1298240.863 1072079.712 1036372.814 1389387.216 1085512.759 1163362.245 804375.6026 886025.6062 1302001.355 1612131.751 1670720.682 1232219.973 1818481.643 823471.4772 succinic semialdehyde 4820082.5 3955827.25 4674721.5 11433961 3931787 5323380.5 6693535 4418546.5 6692586.5 8807350 4459494.5 8486933 7882073 7937785 6346074.5 7340841 7847981.5 8545056 10376228 6289022.5 8536175 9118138 6359939 7214253 213155.4361 246738.6585 284288.8436 250581.3092 293152.4358 253102.1834 290908.6783 235555.255 237849.9079 256536.5016 272297.1986 260640.9425 301517.9976 269354.4584 251684.5973 244452.0124 succinylacetoacetate 22310648.76 12430028.84 28745557.1 11844189.34 4495140.096 3030595.597 11625755.43 13385724.42 14518232.04 11595138.31 8271012.071 15923310.18 14137107.23 15278695.31 8641788.495 13234141.9 succinylacetone 302105.25 601804.31 209173.38 254011.91 239730.28 293300.31 184401.42 140638.11 189382 171693.19 186002.72 167760.05 299898.12 333447.97 408159.44 279502.25 253055.92 435019.12 214696.66 158364.05 545230.5 401431.09 257449.27 212516.28 52909.06995 76836.40059 119970.3527 25703.76894 15032.17016 18307.53493 16622.1677 8666.516834 24918.00846 29237.78958 22108.79518 26004.60563 19090.94311 26891.0672 40844.11544 73632.47169 taurodeoxycholate 939755.69 988534.19 5696694 1224768.25 9588211 547803.5 1443693.12 20088770 2608982 1107055.5 17752684 36014264 316234.72 929770.5 18997442 4074568 22930986 571506.5 866775.06 4725142.5 2255116.5 1269998.88 1332376.88 1468808 107952.8104 376910.3788 191570.8655 224140.9737 2391266.061 5704081.436 8232665.667 1122361.15 158200.2126 2854539.672 15182180.1 19289767.65 21975517.67 2269686.595 5480059.08 574621.4462 taurolithocholate 1385792.14 966047.62 2718322 486386.69 805447.56 192319.16 1302448.88 136865.14 2282780 2128144.25 715359.88 4132313 385993.06 112192.82 1406930.62 849985.44 804431.56 1631552.25 1412163 409564.78 214857.83 679329.06 285408.22 489673.78 95416.235 56059.74812 69746.72475 112364.5488 937113.3493 1049359.034 939601.5328 377647.0763 80908.46382 430994.798 781176.1882 979950.3543 842313.9877 173305.627 250606.313 254550.9879 tauromuricholate 36237.5 434756.66 1192699.12 568046 387079.91 20456.3 15854.67 546602.81 32217.27 96580.93 5316729.5 16002896 97182.33 159419.09 6373422.5 713763.62 4746796 11754.16 457483.22 984537.31 70168.96 100755.94 754928.69 813874.69 5716.656383 76403.83331 22369.84902 22908.5161 93447.75819 183975.0994 1183771.609 121183.7349 22829.36075 307554.4716 2003472.289 2140224.042 4502459.422 570730.8346 1458540.415 108628.9699 tauroursodeoxycholate 939755.69 988534.19 5696694 1224768.25 9588211 547803.5 1443693.12 20088770 2608982 1107055.5 17752684 36014264 316234.72 929770.5 18997442 4074568 22930986 571506.5 866775.06 4725142.5 2255116.5 1269998.88 1332376.88 1468808 107952.8104 376910.3788 191570.8655 224140.9737 2391266.061 5704081.436 8232665.667 1122361.15 158200.2126 2854539.672 15182180.1 19289767.65 21975517.67 2269686.595 5480059.08 574621.4462 testosterone glucuronide 1265431.769 512113.4799 445478.0408 839083.9261 1299564.978 776336.4474 649178.6649 900472.9602 123130.5897 623131.3255 96523.29306 558230.0373 504657.7167 294243.6622 237925.4308 270007.195 testosterone sulfate 3246680.858 2744989.064 650236.6409 398368.9482 937641.6717 1671373.885 895887.3984 2718215.23 454453.7784 701372.3073 359750.5097 939853.0785 515781.4934 1468480.961 581878.3436 1190026.503 testosterone-glucuronide 395003.34 3018121.5 1502395 2427915.5 2040238.12 890188.56 1323814.25 1546620.88 350256.78 664499 1192348.25 952958.06 463540.12 678260.44 1213142.75 3935596 3400864.75 1627116.38 2429844.5 1752486.62 1669357.75 3358978.75 1762209 1749868.12 thiamine (vitamin b1) 1105590.105 2247006.946 997350.0981 1280060.155 1428129.958 927591.1289 290783.6315 440.5836901 812450.2927 814224.9877 168681.8087 413405.1874 213515.6362 814240.0379 701055.61 718337.8237 thiocyanate 5742692.104 6295227.721 3617652.454 5375629.704 8011506.528 5177476.637 4689872.635 6567984.064 3742413.607 5099077.484 3707519.063 5807514.36 4630223.86 2714829.741 4454483.041 4496835.446 thiocysteine 25920.57 58103.64 38883.98 39729.1 25632.74 27465.31 19202.99 34799.11 28601.08 31952.14 25216.49 33979.61 36432.43 59175.92 47429.72 20230.81 13805.49 41156.54 23636.73 20789.2 27677.27 50263.43 27249.33 38841.26 threo-3-phenylserine 134563.6858 122857.8153 148163.0071 102538.3631 222520.2962 180596.99 230264.1298 127456.5066 108866.9366 116382.773 101544.9126 105558.2658 115090.8975 99903.54862 115611.5746 113700.0623 threonate-1,4-lactone 1293024.858 1176125.198 1298240.863 1072079.712 1036372.814 1389387.216 1085512.759 1163362.245 804375.6026 886025.6062 1302001.355 1612131.751 1670720.682 1232219.973 1818481.643 823471.4772 tocopherol (vitamin e) 46053.5846 38594.5122 40603.2748 46135.0961 45413.5075 47992.1669 45546.0077 54316.56 23156.78 44718.064 74708.77 47028.8635 41043.0978 42113.1132 35992.6892 38557.3386 39468.1434 40978.71 42854.3972 98806.38 10341.56 42798.2421 51405.3742 18561.86 26872.32 77176.0684 57115.9482 67236.4105 11228.58 74142.3671 183443.41 77478.9899 144262.95 11698.48 15712.75 67186.5442 76901.4223 68143.8243 111791.48 26589.62 trans-aconitate 1691621.12 1889851.38 1310624.12 1671834.75 2067532.5 2208238.5 1382509.25 1701367.75 1084248 1283381.75 3286517 4489283 2436372.75 1720259.62 2288936.75 1716976.5 tryptophan 3600896 3606798.5 4252974.5 5482096.5 2997497.75 4129969 3716303.5 5526144 4757757.5 4527494 6223736.5 3178829.25 1786085.5 2761111.75 1279804.88 1939593.25 1440472.5 1934359.88 3453963.75 2582520.25 2062118 2082130.38 1772576 2775804.75 113303760.1 160547884 134270214.7 141221172.4 204228609.8 156569477.1 195538963.1 112665237.8 122636335 148179788.6 100268657.2 94624919.49 142062040.2 131534714.4 87715429.65 134680672.1 udp-galactose 57514.03 17952.76 28489.74 58502.29 156029.5 17482.47 24973.51 18642.69 82771.3 37386.84 20771.44 62506.98 94196.5644 92266.8017 17095.38 160122.5965 194208.0191 35398.26 760822 270022.78 296671.06 233268.72 263946.09 440060.69 udp-glcnac 58587.02 87401.3854 68713.73 160585.66 135530.34 76802.62 60941.64 16478.72 46159.31 48460.27 73446.48 54028.82 31912.67 27293.77 96226.9787 19516.56 114535.2091 12458.32 317445.5 152357.53 153595 69090.23 401745.31 67789.86 urate 498641.38 499862.75 547358.88 732380 650041.38 801624.06 202021.88 252942.92 315424.84 217948.72 325177.09 335044.34 427411.25 529379.69 1193633.88 289209.59 896224.81 729362.88 414903.91 473147.44 914384.88 248428.34 250266.95 1220984.75 103015.9379 323524.0382 55612.11851 90709.49813 100676.0568 125091.9041 122355.6607 1115579.242 141355.1745 17844.97299 340495.4438 150690.5606 129103.7133 174989.6352 118944.1816 208057.4354 uridine 1923305.12 1625235 2340814.25 2853201 1766552.12 2223588.25 1055727.12 867736.31 1509988.75 1273945.62 942619.19 1697505.5 1280528 1626465.88 1554821.25 1462298.62 1355777.12 2471977.75 1019394.44 1031527.12 871757.12 709568.88 1243620.38 1618718.62 2942154.221 4166663.73 2698048.918 2587501.905 2090558.818 1692036.964 2404829.863 3361936.243 3205792.939 2654163.401 1573706.698 993927.0113 1827456.327 3199080.978 1887290.888 2917378.618 valerate 21087.12 206813.8 23299.91 27190.23 49865.66 35151.41 20751.36 30643.82 24480.5 25690.13 43287.54 18979.95 33870.59 41467.91 153548.09 107571.3 119625.45 53800.02 32811.29 26414.17 65396.41 32155.96 19805.82 48225.87 xanthine 2509127.5 1649590 2019210.38 2321091.75 5565865.5 2432268.75 2055080.88 2767275 6147859 2465545.25 1571549.88 2868663.25 3729000.25 5938245.5 7803018 2514231 6414934.5 4785050.5 6080727 12416361 11197318 4827591 3999849.25 17797862 572533.5479 315476.1348 355833.0918 674922.4811 254113.5134 354870.8927 324012.4997 203828.618 219454.535 157793.095 976264.8331 607684.5679 420124.8691 426616.7699 177647.7647 327251.986 xanthosine 10345.71 13266.3758 13589.79 12257.4054 12698.5067 13168.0902 12692.2916 12900.7395 12833.0965 12750.7024 13175.6222 13072.7299 13291.8222 12449.6697 13913.7253 14822.3101 14590.4425 13160.7992 10834.21 12097.18 15353.42 14324.6003 13876.776 19095.11 xylose 78047.13 135207.42 73198.7 62672.31 84868.48 301078.12 336393.94 221805.53 107806.62 159831.36 187076.64 156850.22 142052.41 158850.2 152616.02 265911.97 251537.78 199512.62 204587.2 222555.33 256294.06 175586.67 263185.5 309625.62 82599.10018 101998.7285 99099.87093 90714.29807 101275.9372 109678.4644 100799.4211 88707.81309 85735.84943 84666.03827 128445.8386 138847.6978 144836.4733 108317.7962 122546.7266 97624.93588 xylulose 5-phosphate 175270 52693.89 80921.43 101575.99 99429.75 14034.33 38592.23 10063.08 61176.8 39315.01 30448.46 90834.63 49738.11 39305.46 105259.6 31569.76 18175.07 89329.17 158865.66 111936.27 55958.75 163962 96110.2 150761.17 94717.66029 40287.36019 45104.70279 90766.86553 37890.45644 37761.56647 28984.45907 66136.68426 47180.63445 81606.42136 36169.26317 18533.33086 23708.47881 19306.23765 52442.1013 36450.64656 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name 1,3-bisphosphoglycerate 1-pyrroline-5-carboxylate 11-ketotestosterone 19-hydroxyandrostenedione 2,2-dimethylsuccinate 2,3-bisphospho-glycerate 2,3-dihydroxypropanoate 2-amino-3-oxobutanoate 2-aminoadipate 2-aminomuconate 2'-deoxyuridine 2-hydroxyglutarate 2-hydroxyhippurate 2-hydroxyphenylacetate 2-hydroxyvalerate 2-methoxyestradiol-17beta 2-methoxyestrone 3-glucuronide 2-methyl-3-hydroxybutyrate 2-methylglutarate 2-oxoadipate 2-oxobutyrate 2-oxoglutarate 2-phosphoglycerate 3,4-dihydroxyphenylalanine (dopa) 3',5'-cyclic gmp 3-aminoisobutyrate (GABA) 3-amino-3-(4-hydroxyphenyl)propanoate 3-hydroxy-3-methylbutanoate 3-hydroxy-3-methylglutarate 3-hydroxyanthranilate 3-hydroxybenzoate 3-hydroxybutyrate 3-hydroxyisovalerate 3-hydroxyphenylacetate 3-indoxyl sulphate 3-mercaptolactate 3-methoxy-4-hydroxymandelate 3-methoxy-4-hydroxyphenylethyleneglycol 3-methyl-2-oxobutanoate 3-methyl-2-oxopentanoate 3-methylglutarate 3-phosphoglycerate 3-phosphohydroxypyruvate 3-ureidopropionate 4- carboxyphenylglycine 4-(2-aminophenyl)-2,4-dioxobutanoate 4-androsten-16alpha-ol-3,17-dione 4-fumarylacetoacetate 4-hydroxy-2-oxoglutarate 4-hydroxybenzoate 4-hydroxybutyrate (ghb) 4-hydroxyphenyllactate 4-hydroxy-enol-phenylpyruvate 4-hydroxyphenylacetaldehyde 4-hydroxyphenylpyruvate 4-maleylacetoacetate 4-methyl-2-oxopentanoate 4-oxoproline 5alpha-dihydrotestosterone glucuronide 5-aminovalerate 5a-pregnanediol 5-hydroxy tryptophan 5-hydroxyindole-3-acetate 5-methoxyindoleacetate 7alpha-hydroxyandrostenedione acetate acetoacetate acetyl-glucosamine 1-phosphate acetylglutamate acrylate adenosine diphosphate (adp) adipate adp aldosterone allantoin alpha ketoglutaramate alpha-hydroxyhippurate androsterone glucuronide arabinose arachidonate ascorbate aspartate beta-leucine biotin butanoate caproate cdp-ethanolamine cholate choline-phosphate cinnamoylglycine cis-aconitate citrate cysteine cysteinesulfinate cytidine dehydroepiandrosterone sulfate (dheas) deoxycholate deoxyguanosine diphosphate (dgdp) deoxyribose dihydrouracil dihydroxyacetone phosphate dihydroxycholesterol docosahexaenoate docosapentaenoate (dpa) docosatetraenoate dopaquinone eicosapentaenoate eicosatrienoate epitestosterone glucuronide formyl-acetyl-5-methoxykynurenamine formylanthranilate formyl-aspartate fructose 1-phosphate fructose 6-phosphate fumarate galactonate gentisate gentisate-aldehyde gluconate gluconate lactone glucose glucose 1-phosphate glucose 6-phosphate glutamate 5-semialdehyde glutarylcarnitine glyceraldehyde 3-phosphate glycerol 3-phosphate glycochenodeoxycholate glycocholate glycodeoxycholate glycoursodeoxycholate heptadecanoate hippurate hydroxyglutarate iditol imidazole acetaldehyde indole-5,6-quinone inosine isopentenyl pyrophosphate kynurenate lactate leucodopachrome levulinate lyxose malate mandelate methyl acetoacetate methylguanosine methylmalonate NAA n-acetylalanine n-acetylaspartate n-acetylglycine n-acetylneuraminate n-formiminoglutamate n-formyl-glutamate n-glycolylneuraminate octanoate oleate o-phosphorylethanolamine ornithine oxalosuccinate palmitate palmitoleate palmitoyl alanine palmitoyl phenylalanine palmitoyl proline palmitoyl-cysteine palmitoylglycine palmitoyl leucine phenylacetate phenol phenylacetaldehyde phenyllactate phenylpyruvate propanoate pseudouridine pyruvaldehyde pyruvate ribono-1,4-lactone ribose ribose 1-phosphate ribose 5-phosphate ribulose 5-phosphate salicylate stearate suberate succinate succinic semialdehyde succinylacetoacetate succinylacetone taurodeoxycholate taurolithocholate tauromuricholate tauroursodeoxycholate testosterone glucuronide testosterone sulfate testosterone-glucuronide thiamine (vitamin b1) thiocyanate thiocysteine threo-3-phenylserine threonate-1,4-lactone tocopherol (vitamin e) trans-aconitate tryptophan udp-galactose udp-glcnac urate uridine valerate xanthine xanthosine xylose xylulose 5-phosphate METABOLITES_END #END