#METABOLOMICS WORKBENCH RCulpHill_20190813_084937 DATATRACK_ID:1799 STUDY_ID:ST001243 ANALYSIS_ID:AN002065 PROJECT_ID:PR000831 VERSION 1 CREATED_ON August 19, 2019, 8:36 pm #PROJECT PR:PROJECT_TITLE Trisomy 21 activates the kynurenine pathway via increased dosage of interferon PR:PROJECT_TITLE receptors PR:PROJECT_SUMMARY Trisomy 21 (T21) causes Down syndrome (DS), affecting immune and neurological PR:PROJECT_SUMMARY function by unknown mechanisms. We report here a large metabolomics study of PR:PROJECT_SUMMARY plasma and cerebrospinal fluid showing that people with DS produce elevated PR:PROJECT_SUMMARY levels of kynurenine and quinolinic acid, two tryptophan catabolites with potent PR:PROJECT_SUMMARY immunosuppressive and neurotoxic properties, respectively. We demonstrate that PR:PROJECT_SUMMARY immune cells of people with DS overexpress IDO1, the rate-limiting enzyme in the PR:PROJECT_SUMMARY kynurenine pathway (KP) and a known interferon (IFN)-stimulated gene. PR:PROJECT_SUMMARY Furthermore, we show positive correlations among levels of IFN-inducible PR:PROJECT_SUMMARY cytokines and KP dysregulation. Using metabolic tracing assays, we determine PR:PROJECT_SUMMARY that IFN stimulation causes IDO1 overexpression and kynurenine overproduction in PR:PROJECT_SUMMARY cells with T21, dependent on overexpression of IFN receptors encoded on PR:PROJECT_SUMMARY chromosome 21. Finally, we show a mouse model of DS carrying triplication of the PR:PROJECT_SUMMARY IFN receptors exhibits KP dysregulation. Altogether, these results reveal a PR:PROJECT_SUMMARY mechanism by which T21 could drive immunosuppression and neurotoxicity in DS. PR:INSTITUTE University of Colorado Denver PR:LAST_NAME Culp-Hill PR:FIRST_NAME Rachel PR:ADDRESS 12801 E 17th Ave L18-9403D, Aurora, Colorado, 80045, USA PR:EMAIL rachel.hill@cuanschutz.edu PR:PHONE 303-724-5798 #STUDY ST:STUDY_TITLE Global Metabolic Analysis Trisomy 21 - Cohort 1 ST:STUDY_SUMMARY Global metabolic analysis of plasma from individuals with and without trisomy ST:STUDY_SUMMARY 21. ST:INSTITUTE University of Colorado Denver ST:LAST_NAME Culp-Hill ST:FIRST_NAME Rachel ST:ADDRESS 12801 E 17th Ave L18-9403D, Aurora, Colorado, 80045, USA ST:EMAIL rachel.hill@cuanschutz.edu ST:PHONE 303-724-5798 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 0.5 - 76.5 SU:GENDER Male and female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - Nexus_D21_4pos-4 Cohort:D21 SUBJECT_SAMPLE_FACTORS - Nexus_D21_4pos-8 Cohort:D21 SUBJECT_SAMPLE_FACTORS - Nexus_D21_4pos-15 Cohort:D21 SUBJECT_SAMPLE_FACTORS - Nexus_D21_4pos-16 Cohort:D21 SUBJECT_SAMPLE_FACTORS - Nexus_D21_4pos-17 Cohort:D21 SUBJECT_SAMPLE_FACTORS - Nexus_D21_4pos-19 Cohort:D21 SUBJECT_SAMPLE_FACTORS - Nexus_D21_4pos-20 Cohort:D21 SUBJECT_SAMPLE_FACTORS - Nexus_D21_4pos-31 Cohort:D21 SUBJECT_SAMPLE_FACTORS - Nexus_D21_4pos-32 Cohort:D21 SUBJECT_SAMPLE_FACTORS - Nexus_D21_4pos-35 Cohort:D21 SUBJECT_SAMPLE_FACTORS - 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Nexus_T21_4neg-53 Cohort:T21 SUBJECT_SAMPLE_FACTORS - Nexus_T21_4neg-54 Cohort:T21 SUBJECT_SAMPLE_FACTORS - Nexus_T21_4neg-55 Cohort:T21 SUBJECT_SAMPLE_FACTORS - Nexus_T21_4neg-56 Cohort:T21 SUBJECT_SAMPLE_FACTORS - Nexus_T21_4neg-57 Cohort:T21 SUBJECT_SAMPLE_FACTORS - Nexus_T21_4neg-58 Cohort:T21 SUBJECT_SAMPLE_FACTORS - Nexus_T21_4neg-59 Cohort:T21 SUBJECT_SAMPLE_FACTORS - Nexus_T21_4neg-61 Cohort:T21 SUBJECT_SAMPLE_FACTORS - Nexus_T21_4neg-62 Cohort:T21 SUBJECT_SAMPLE_FACTORS - Nexus_T21_4neg-69 Cohort:T21 SUBJECT_SAMPLE_FACTORS - Nexus_T21_4neg-70 Cohort:T21 SUBJECT_SAMPLE_FACTORS - Nexus_T21_4neg-81 Cohort:T21 SUBJECT_SAMPLE_FACTORS - Nexus_T21_4neg-92 Cohort:T21 SUBJECT_SAMPLE_FACTORS - Nexus_T21_4neg-94 Cohort:T21 SUBJECT_SAMPLE_FACTORS - Nexus_T21_4neg-97 Cohort:T21 #COLLECTION CO:COLLECTION_SUMMARY All human subjects in this study were consented according to Colorado Multiple CO:COLLECTION_SUMMARY Institutional Review Board (COMIRB)-approved protocols. Written informed consent CO:COLLECTION_SUMMARY was obtained from parents or guardians of participants under the age of 18, and CO:COLLECTION_SUMMARY assent was obtained from participants over the age of 7 who were cognitively CO:COLLECTION_SUMMARY able to assent. Deidentified plasma samples for Cohort 1 were obtained from the CO:COLLECTION_SUMMARY Translational Nexus Clinical Data Registry and Biobank (University of Colorado CO:COLLECTION_SUMMARY Anschutz Medical Campus, COMIRB 08-1276). Additional plasma and WBC samples were CO:COLLECTION_SUMMARY obtained through the Crnic’s Institute Human Trisome Project (University of CO:COLLECTION_SUMMARY Colorado Anschutz Medical Campus, COMIRB 15-2170, www.trisome.org). Plasma was CO:COLLECTION_SUMMARY collected in Vacutainer tubes (EDTA–purple capped or Lithium heparin–light CO:COLLECTION_SUMMARY green capped) and stored at -80°C. Participant medical history was collected by CO:COLLECTION_SUMMARY the respective biobanks. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY N/A #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For plasma analyses, a volume of 20μL of was extracted in 480μL of ice-cold SP:SAMPLEPREP_SUMMARY methanol:acetonitrile:water (5:3:2). Subsequently, these solutions were vortexed SP:SAMPLEPREP_SUMMARY for 30 minutes at 4°C.Insoluble proteins were pelleted by centrifugation (10 SP:SAMPLEPREP_SUMMARY minutes at 4°C and 12,000 g) and supernatants were collected and stored at SP:SAMPLEPREP_SUMMARY -80°C until analysis. For quantitative analysis of kynurenine pathway (KP) SP:SAMPLEPREP_SUMMARY metabolites, supernatants were spun in a Speedvac until dry and resuspended in SP:SAMPLEPREP_SUMMARY 0.1% formic acid in water as previously described (PMID: 30213797, 30143553). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY UHPLC-MS metabolomics analyses were performed using a Vanquish UHPLC system CH:CHROMATOGRAPHY_SUMMARY coupled online to a Q Exactive mass spectrometer (Thermo Fisher, Bremen, CH:CHROMATOGRAPHY_SUMMARY Germany). Samples were resolved over a Kinetex C18 column (2.1x150 mm, 1.7μm; CH:CHROMATOGRAPHY_SUMMARY Phenomenex, Torrance, CA, USA) at 45°C using a 4 minute gradient at CH:CHROMATOGRAPHY_SUMMARY 450μL/minute from 5-95% B (A: water/0.1% formic acid; B: acetonitrile/0.1% CH:CHROMATOGRAPHY_SUMMARY formic acid) for positive mode. To monitor possible technical variability, CH:CHROMATOGRAPHY_SUMMARY aliquots of each of the individual samples were combined to make technical CH:CHROMATOGRAPHY_SUMMARY replicates, which were run after every 15 samples. Additionally, in each CH:CHROMATOGRAPHY_SUMMARY experiment, several lysis solution aliquots were run as blanks for artifact CH:CHROMATOGRAPHY_SUMMARY identification. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex C18 (150 x 2.1mm, 2.6 um) CH:FLOW_GRADIENT 5-95% B CH:FLOW_RATE 450uL/min CH:COLUMN_TEMPERATURE 45 CH:METHODS_FILENAME 4MMpos_method.pdf CH:SOLVENT_A water, 0.1% formic acid CH:SOLVENT_B acetonitrile, 0.1% formic acid #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME D'Alessandro Lab AN:OPERATOR_NAME Rachel Culp-Hill #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The Q Exactive mass spectrometer (Thermo Fisher Scientific, San Jose, CA, USA) MS:MS_COMMENTS was operated in positive ion mode using electrospray ionization, scanning in MS:MS_COMMENTS Full MS mode (1μscan) from 65 to 975 m/z at 70,000 resolution, with 4 kV spray MS:MS_COMMENTS voltage, 45 sheath gas, 15 auxiliary gas. MS analysis and data elaboration were MS:MS_COMMENTS performed as described74,75. Calibration was performed prior to analysis using MS:MS_COMMENTS the PierceTM Positive Ion Calibration Solution (Thermo Fisher Scientific). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS relative abundance MS_METABOLITE_DATA_START Samples Nexus_D21_4pos-4 Nexus_D21_4pos-8 Nexus_D21_4pos-15 Nexus_D21_4pos-16 Nexus_D21_4pos-17 Nexus_D21_4pos-19 Nexus_D21_4pos-20 Nexus_D21_4pos-31 Nexus_D21_4pos-32 Nexus_D21_4pos-35 Nexus_D21_4pos-36 Nexus_D21_4pos-38 Nexus_D21_4pos-41 Nexus_D21_4pos-42 Nexus_D21_4pos-44 Nexus_D21_4pos-45 Nexus_T21_4pos-49 Nexus_D21_4pos-51 Nexus_D21_4pos-60 Nexus_D21_4pos-63 Nexus_D21_4pos-64 Nexus_D21_4pos-65 Nexus_D21_4pos-66 Nexus_D21_4pos-67 Nexus_D21_4pos-68 Nexus_D21_4pos-71 Nexus_D21_4pos-72 Nexus_D21_4pos-73 Nexus_D21_4pos-74 Nexus_D21_4pos-75 Nexus_D21_4pos-76 Nexus_D21_4pos-77 Nexus_D21_4pos-78 Nexus_D21_4pos-79 Nexus_D21_4pos-80 Nexus_D21_4pos-82 Nexus_D21_4pos-83 Nexus_D21_4pos-84 Nexus_D21_4pos-85 Nexus_D21_4pos-86 Nexus_D21_4pos-87 Nexus_D21_4pos-88 Nexus_D21_4pos-89 Nexus_D21_4pos-90 Nexus_D21_4pos-91 Nexus_D21_4pos-93 Nexus_D21_4pos-95 Nexus_D21_4pos-96 Nexus_D21_4pos-98 Nexus_T21_4pos-1 Nexus_T21_4pos-2 Nexus_T21_4pos-3 Nexus_T21_4pos-5 Nexus_T21_4pos-6 Nexus_T21_4pos-7 Nexus_T21_4pos-9 Nexus_T21_4pos-10 Nexus_T21_4pos-11 Nexus_T21_4pos-12 Nexus_T21_4pos-13 Nexus_T21_4pos-14 Nexus_T21_4pos-18 Nexus_T21_4pos-21 Nexus_T21_4pos-22 Nexus_T21_4pos-23 Nexus_T21_4pos-24 Nexus_T21_4pos-25 Nexus_T21_4pos-26 Nexus_T21_4pos-27 Nexus_T21_4pos-28 Nexus_T21_4pos-29 Nexus_T21_4pos-30 Nexus_T21_4pos-33 Nexus_T21_4pos-34 Nexus_T21_4pos-37 Nexus_T21_4pos-39 Nexus_T21_4pos-40 Nexus_T21_4pos-43 Nexus_T21_4pos-46 Nexus_T21_4pos-47 Nexus_T21_4pos-48 Nexus_T21_4pos-50 Nexus_T21_4pos-52 Nexus_T21_4pos-53 Nexus_T21_4pos-54 Nexus_T21_4pos-55 Nexus_T21_4pos-56 Nexus_T21_4pos-57 Nexus_T21_4pos-58 Nexus_T21_4pos-59 Nexus_T21_4pos-61 Nexus_T21_4pos-62 Nexus_T21_4pos-69 Nexus_T21_4pos-70 Nexus_T21_4pos-81 Nexus_T21_4pos-92 Nexus_T21_4pos-94 Nexus_T21_4pos-97 Factors Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:T21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:D21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 Cohort:T21 L-Alanine 13871950.00 10596360.00 14716940.00 10596530.00 16564880.00 20192420.00 15668140.00 24625910.00 15931630.00 24018710.00 25799620.00 24939820.00 15550180.00 21782630.00 18382350.00 15348790.00 16861900.00 22499570.00 30287200.00 21478950.00 23792520.00 17369340.00 9065835.00 18644600.00 20856810.00 21002430.00 21931820.00 28212080.00 17640680.00 28251090.00 17957840.00 19126930.00 25421590.00 25286520.00 24584530.00 18087910.00 19231890.00 21426740.00 16470690.00 15734170.00 21367340.00 15676480.00 14085380.00 20133920.00 18641070.00 11881740.00 24043050.00 20285300.00 22519610.00 26245770.00 18150700.00 16613840.00 26705930.00 22452770.00 16706670.00 19504790.00 18572200.00 17626710.00 13748840.00 11464200.00 22643460.00 25148340.00 19359090.00 18872440.00 47099280.00 20290310.00 17513760.00 18285810.00 17526980.00 11824820.00 17490290.00 16674510.00 15481540.00 18031730.00 22045050.00 20410860.00 21963220.00 14100000.00 16754450.00 17514880.00 17352880.00 22854120.00 20901360.00 14613460.00 20176690.00 23810660.00 18689800.00 23033720.00 16478700.00 14514620.00 16749680.00 19168720.00 26259490.00 14068040.00 24176540.00 10435190.00 19868390.00 27589310.00 L-arginine 2504206.00 1249671.00 2258545.00 1676463.00 1682432.00 2148875.00 2858449.00 3546060.00 3562263.00 3984498.00 3705917.00 5494884.00 3338318.00 3978037.00 3778125.00 2481823.00 4407454.00 3435504.00 2418455.00 2829746.00 3735713.00 4347680.00 3114935.00 4932426.00 3111854.00 2885558.00 3090875.00 2675741.00 3001229.00 2454666.00 2432449.00 2149289.00 2009946.00 3232453.00 2577943.00 3104342.00 4017453.00 3287370.00 2326095.00 3290691.00 7369814.00 3568276.00 4005897.00 2819841.00 2592671.00 3067235.00 3190433.00 5187135.00 1396334.00 3975600.00 1577372.00 4089260.00 4952646.00 4029435.00 3131113.00 2474432.00 1967762.00 4661634.00 1786622.00 1999248.00 3408802.00 3374841.00 3333344.00 2461584.00 7174210.00 2335209.00 2341911.00 2894876.00 3159680.00 2028727.00 2428380.00 3199249.00 2182453.00 2572804.00 2766463.00 1532455.00 5913690.00 3706819.00 3512872.00 4851504.00 4314820.00 2126371.00 2956418.00 2469088.00 2031500.00 5897680.00 4166182.00 5608086.00 2823871.00 2781387.00 4160131.00 3283512.00 4940824.00 1569585.00 5219676.00 3128748.00 3498829.00 1480553.00 L-asparagine 692714.50 539184.60 573677.90 495420.40 865374.30 532913.80 690626.80 954798.70 611908.50 882959.80 1205906.00 848234.00 611622.80 707577.60 787222.90 605749.50 803925.00 565908.60 862783.80 631444.80 722110.40 769814.80 584852.40 651417.60 589150.40 804152.50 943506.80 882232.80 1010875.00 796670.80 667396.90 669100.60 688073.00 968790.10 846605.30 912542.70 873006.30 522346.80 571232.00 516330.80 1386302.00 813731.70 672320.80 734556.10 469459.10 687522.70 644874.80 1010248.00 892823.50 845986.80 794340.70 1363300.00 1139321.00 1158564.00 725754.20 783548.20 773813.10 626610.10 659055.10 565750.90 672886.80 687287.40 778765.50 691397.90 1453669.00 650938.20 533967.60 682711.60 649396.80 878421.20 869368.30 595401.30 629886.80 638584.60 956894.50 775239.50 929156.30 683398.60 680042.90 766355.30 694995.40 867460.80 773522.80 543783.60 557890.80 1737532.00 745221.70 1307480.00 580302.20 694430.80 1050438.00 686703.80 915853.80 563274.90 987155.20 725376.30 585468.20 1043387.00 L-Aspartate 108990.50 47753.64 57532.38 57757.83 244585.80 62746.36 51928.14 73289.19 107669.30 54819.11 72892.29 49495.75 40369.16 69336.98 89396.05 108305.40 99421.29 73235.00 78854.28 89523.69 86375.45 114709.80 65560.49 116605.00 96570.52 98513.02 105662.10 81020.90 187004.30 45164.34 82071.41 97738.82 66877.21 105769.90 59069.84 131569.30 53865.69 57718.50 47346.21 43534.46 104654.20 107085.40 68091.84 78795.48 88155.95 71650.06 80790.05 89840.41 96099.59 109119.70 102948.40 171000.30 70765.23 38382.79 49240.27 72608.59 98262.78 107862.70 90337.66 64248.97 66724.58 111416.10 55532.62 80631.88 129610.50 41720.63 45863.73 29058.80 74417.54 38997.82 24102.42 46965.25 65038.95 62853.21 105985.10 128557.00 65655.24 77064.31 48178.61 105765.20 77621.09 107318.30 46712.40 75203.07 79347.65 65908.47 152198.30 56155.74 61392.61 61093.61 79931.43 144928.70 38194.64 93129.22 70348.46 121192.50 53529.97 45349.37 L-cysteine 1294350.00 1966433.00 1422775.00 2130414.00 2375617.00 2033950.00 3427759.00 1876381.00 1785051.00 2642156.00 1539625.00 1293614.00 1422816.00 2918387.00 2224110.00 2792656.00 846177.40 1147238.00 1711005.00 2274206.00 2798445.00 2117314.00 1774297.00 2296008.00 2043933.00 1147473.00 1537965.00 1423554.00 1997336.00 1657301.00 1543009.00 2232684.00 1976510.00 345433.40 1340646.00 1717149.00 1833037.00 1659162.00 1566852.00 1485058.00 2076054.00 1538771.00 2233176.00 1170147.00 1610643.00 1315288.00 1535436.00 1229475.00 1667863.00 1260806.00 854354.80 1446521.00 2118331.00 1156082.00 1258109.00 2440743.00 1758767.00 1882476.00 1703691.00 1405194.00 1803670.00 1624389.00 2295399.00 1804107.00 2357176.00 2063668.00 1949279.00 1888769.00 1904014.00 1654129.00 1879034.00 220912.50 1587919.00 1484923.00 1900592.00 1968016.00 1923332.00 1598763.00 2093886.00 1808464.00 1462932.00 1623292.00 2040663.00 2065205.00 1757343.00 1598378.00 1382624.00 2095669.00 1306130.00 1464947.00 2056730.00 869974.20 2008138.00 2063936.00 1510486.00 1361146.00 1324886.00 1865703.00 L-glutamate 2916207.00 1294597.00 981015.90 860107.20 4254792.00 2802312.00 3812456.00 1338503.00 2204767.00 1728628.00 934499.80 891733.60 3280497.00 2621807.00 1691660.00 2897680.00 2847713.00 1925172.00 4007063.00 1502313.00 3441346.00 2487986.00 949866.30 1301052.00 3181885.00 2371019.00 2335073.00 2447080.00 3246920.00 1306098.00 1675173.00 2922692.00 2027763.00 2466900.00 2845776.00 2013442.00 1768407.00 1314818.00 1253784.00 1132658.00 3695164.00 1402231.00 3332039.00 2816503.00 4329904.00 1171186.00 1473758.00 1927255.00 1990589.00 1601310.00 2660004.00 3119438.00 1726466.00 1459652.00 1225939.00 1598947.00 2433447.00 2283586.00 3041947.00 1835975.00 2088132.00 3630675.00 1218548.00 2552258.00 4284906.00 1251886.00 898537.50 1969380.00 1388496.00 899170.70 2841147.00 803537.90 1606450.00 1199412.00 2173888.00 2828139.00 1785557.00 1816914.00 1271246.00 2435791.00 1253302.00 3033572.00 1596077.00 1792335.00 2734235.00 1063236.00 1730425.00 1443606.00 1918180.00 1339837.00 1704163.00 3183635.00 1762152.00 5401488.00 2194796.00 2689590.00 1894452.00 2281755.00 L-glutamine 8079218.00 9861681.00 11714120.00 11463230.00 15533000.00 10357360.00 11067900.00 14118530.00 13776430.00 13023530.00 14235850.00 14727400.00 13848980.00 13567420.00 14529710.00 12018420.00 11629910.00 13763450.00 13981250.00 12733920.00 15250260.00 11074980.00 11592260.00 15066890.00 12838080.00 11081020.00 16267190.00 13330120.00 16405660.00 16294850.00 13963800.00 12174570.00 14198310.00 16457800.00 16069580.00 14358540.00 12283240.00 14249190.00 15572250.00 13101330.00 14667870.00 15551900.00 9756331.00 16041760.00 12451900.00 12564790.00 14940670.00 16161880.00 15883270.00 11688910.00 12835420.00 12834760.00 17861900.00 9637172.00 15085000.00 9847391.00 14749140.00 10813380.00 12109720.00 9967324.00 14439200.00 13060470.00 13249840.00 11356090.00 22959450.00 12015400.00 11396820.00 12586950.00 13073140.00 12722480.00 9845205.00 12226630.00 10526290.00 15578270.00 11991950.00 18330840.00 13771130.00 9243995.00 13299830.00 16734570.00 10300420.00 14287570.00 13326920.00 11565420.00 10699660.00 16677500.00 17108300.00 14870570.00 13342300.00 11811310.00 15339380.00 12197470.00 14360540.00 12683370.00 11463640.00 16533280.00 10776080.00 15143130.00 L-histidine 3606578.00 3028937.00 3370561.00 2318562.00 3933698.00 3089099.00 2931602.00 2694664.00 3543112.00 6517890.00 3527370.00 3819151.00 3087530.00 2770575.00 3942740.00 2359349.00 3054614.00 2789174.00 3099476.00 2779295.00 3115014.00 3716776.00 2251095.00 2734570.00 2921525.00 2444785.00 3761871.00 4026420.00 3441530.00 3177433.00 3493407.00 3483379.00 3137315.00 4043246.00 3652601.00 9777071.00 3547476.00 3128814.00 6395032.00 3101716.00 4247742.00 3492379.00 2802822.00 3724680.00 2751891.00 3610560.00 3296184.00 3221139.00 3103655.00 4043068.00 2367467.00 4208538.00 3610367.00 3773134.00 3789426.00 3297227.00 3455725.00 2998254.00 2552106.00 2923292.00 2488435.00 3364884.00 2895111.00 2523497.00 9945071.00 2920704.00 2935995.00 2875668.00 3704879.00 2845992.00 5802716.00 3952246.00 2349393.00 2359946.00 3845197.00 3777688.00 3212548.00 2454663.00 2639379.00 3264647.00 3213351.00 3948661.00 3008034.00 2124268.00 3678569.00 3345287.00 6370174.00 3400402.00 2906958.00 3081071.00 3643021.00 2418192.00 3220356.00 2749576.00 4073972.00 3200662.00 3086969.00 3020176.00 L-leucine 243848400.00 145307300.00 184750600.00 189987100.00 320431200.00 425065200.00 311800200.00 206703600.00 271872900.00 444576200.00 199788800.00 260821900.00 198807300.00 224065000.00 268378500.00 209533700.00 237466200.00 301926800.00 383709500.00 124756700.00 187435200.00 229250700.00 191032400.00 289126900.00 311962600.00 341150800.00 513413600.00 287160100.00 335506400.00 241771600.00 248195700.00 268911600.00 291476200.00 419196200.00 463356300.00 201563400.00 314899100.00 236148700.00 223905600.00 260699500.00 496131400.00 294439300.00 248603800.00 254399900.00 302245700.00 186994000.00 326167700.00 183467600.00 195533700.00 224254500.00 274583300.00 231935000.00 322880700.00 364712400.00 221870000.00 224269700.00 230999800.00 326465200.00 181147300.00 150119900.00 209426000.00 328764600.00 201252300.00 264849800.00 237883700.00 109752900.00 201856800.00 331430600.00 159643300.00 238876000.00 293554100.00 206858200.00 140433900.00 168801800.00 290203700.00 224196100.00 205687800.00 233173200.00 185412300.00 410102400.00 289666900.00 222626600.00 214711700.00 190473800.00 249805600.00 298229900.00 189921000.00 385606700.00 174028600.00 278643900.00 410289900.00 173568600.00 325870800.00 234849700.00 466379000.00 173905800.00 384195400.00 209361700.00 L-lysine 12364900.00 6107354.00 9405009.00 8586224.00 15054330.00 12753010.00 13537740.00 15711900.00 13106100.00 18283440.00 14327700.00 15315090.00 10561620.00 13343860.00 14903320.00 8861175.00 13524940.00 13234170.00 15642320.00 8830805.00 18560630.00 14629570.00 7159108.00 11170980.00 8778103.00 13997600.00 14513110.00 14957220.00 11009000.00 11868110.00 11198750.00 12706440.00 13710050.00 15960090.00 14586960.00 9690330.00 20376040.00 9592883.00 12769570.00 10979480.00 21062180.00 13674820.00 12563550.00 10141100.00 9910291.00 10238470.00 12861840.00 11950780.00 8176890.00 10893540.00 11794590.00 9310452.00 15491580.00 15011120.00 10530040.00 10354650.00 11068040.00 14032250.00 9254309.00 7807296.00 10702360.00 15808360.00 11177530.00 13272630.00 13750490.00 7915372.00 10321520.00 12233780.00 9926247.00 8548581.00 12687260.00 12098920.00 7077828.00 11420840.00 10847980.00 7791318.00 11800140.00 11167900.00 12069040.00 21016010.00 16104230.00 13530880.00 11582910.00 8286404.00 14752270.00 14855910.00 10773900.00 16409480.00 7668664.00 8630543.00 15457380.00 13070840.00 12663070.00 8455433.00 16878540.00 8315318.00 13441500.00 8782489.00 L-methionine 14578520.00 8449848.00 12134930.00 8605615.00 19494080.00 14259250.00 12759320.00 19004610.00 14451910.00 25861380.00 14265490.00 18779790.00 15278130.00 14047860.00 15561650.00 14086880.00 14107260.00 13810300.00 28043070.00 9320439.00 17558490.00 13493730.00 7328910.00 16249450.00 15413560.00 24591900.00 23278260.00 21265520.00 13271210.00 13668720.00 15076350.00 14143100.00 20343250.00 27260290.00 20130390.00 12914620.00 20072120.00 11392030.00 8094892.00 11869160.00 44729510.00 22842440.00 12148180.00 17375480.00 12621610.00 10130610.00 18232320.00 11993120.00 10022630.00 19782810.00 13468000.00 17602090.00 25906590.00 24603970.00 11561120.00 14783430.00 13396580.00 16656330.00 9540047.00 6343666.00 10708960.00 17126630.00 11365030.00 13603660.00 19383640.00 10320760.00 10503090.00 14161860.00 8478403.00 11036930.00 18921990.00 10369910.00 8453745.00 10447300.00 18864940.00 12671280.00 12703650.00 9878638.00 12365680.00 26355620.00 19143230.00 11614100.00 15389230.00 8971025.00 13220770.00 24574360.00 12991160.00 26937390.00 8574793.00 8753096.00 18616500.00 8967921.00 19196420.00 7945866.00 40595190.00 11896450.00 18233190.00 8597855.00 L-phenylalanine 42205050.00 27719620.00 41340150.00 36174450.00 46743120.00 54857360.00 49729680.00 36300810.00 48462670.00 68470060.00 62628560.00 48394830.00 35611630.00 42951490.00 53108190.00 34816070.00 43237600.00 44254050.00 49030000.00 28976890.00 46114380.00 47587410.00 30626370.00 45109160.00 48501310.00 46946590.00 58579250.00 59266910.00 49041010.00 45041070.00 48404060.00 43843150.00 44568120.00 64317940.00 58284240.00 58350420.00 49797640.00 44115670.00 35370330.00 44095870.00 66254420.00 54218480.00 41093140.00 44693100.00 44601970.00 43214490.00 50774890.00 46065080.00 42928570.00 60206300.00 50888090.00 54357050.00 59207500.00 60245510.00 41204180.00 41772040.00 45085110.00 49202550.00 26571390.00 28489780.00 39050270.00 36061520.00 41610510.00 41863780.00 43747000.00 23158770.00 42472960.00 58760780.00 33297550.00 50721730.00 49986630.00 41104540.00 45273540.00 42780700.00 42641160.00 41256780.00 37465980.00 41570240.00 42037780.00 55782290.00 59669850.00 44724810.00 70769280.00 40069450.00 52397840.00 47925500.00 43696530.00 66655480.00 45676260.00 40823130.00 55568620.00 33742700.00 46149080.00 37926490.00 58147680.00 38309530.00 65830080.00 39896650.00 L-proline 160579100.00 121360400.00 186665300.00 120252900.00 298869500.00 255897000.00 161812500.00 302750000.00 254535800.00 312184500.00 218024900.00 191754200.00 169157400.00 230619900.00 199525800.00 138873300.00 252310700.00 283412100.00 341724700.00 142933500.00 222731500.00 164176000.00 84254740.00 182565100.00 291961000.00 288837600.00 327534400.00 296750300.00 206738400.00 223457100.00 195493300.00 215854200.00 314861800.00 307811500.00 303649200.00 196798000.00 198198100.00 235622800.00 188347600.00 143254700.00 276654200.00 194974500.00 148263900.00 183628500.00 227179900.00 116093100.00 290147500.00 162289400.00 194445600.00 377659800.00 220660800.00 178449800.00 284330800.00 361264100.00 159543400.00 171463300.00 259872100.00 219437200.00 90249060.00 97867620.00 239252900.00 260266800.00 248380100.00 221955200.00 555085800.00 144687500.00 166361500.00 391892800.00 146356800.00 115106400.00 322183700.00 174510000.00 121042100.00 145085000.00 332145000.00 301784800.00 203283800.00 182145500.00 124799800.00 201936400.00 203387800.00 261896400.00 147962800.00 113748800.00 134014400.00 201480900.00 132540400.00 365096300.00 168776500.00 141003500.00 213306700.00 183058500.00 217700600.00 104176000.00 358185500.00 93363540.00 276811000.00 228802000.00 L-serine 1037942.00 1001600.00 665672.70 857349.60 1578010.00 916322.70 729147.70 1215112.00 986415.50 979920.60 1347461.00 1195455.00 1309316.00 1408381.00 1393898.00 932441.90 1059739.00 861886.50 960650.20 738762.10 1225676.00 1124766.00 1032638.00 881832.80 982244.20 1331658.00 1335870.00 1251055.00 1197722.00 1286843.00 1462014.00 1192319.00 1413721.00 1635757.00 1132294.00 1218120.00 1053564.00 1143487.00 1180697.00 793018.70 1876166.00 1368076.00 1221404.00 1414407.00 807877.00 842364.00 983204.40 1090636.00 1063612.00 1194971.00 1204510.00 1308340.00 1712622.00 911168.20 1445549.00 922109.80 1422410.00 811798.20 800722.30 633119.10 870214.60 897452.50 892457.20 787795.20 1832619.00 719601.70 629342.60 811246.20 754878.20 769394.80 1185648.00 721907.10 749587.20 802632.80 1141974.00 1398886.00 1138754.00 726997.50 868116.10 1040061.00 911777.20 1063146.00 1030875.00 831179.40 785042.40 1438892.00 1231439.00 1178503.00 810106.30 658182.90 1194583.00 963782.20 1141922.00 948294.20 1562684.00 941255.20 578769.80 912499.90 L-threonine 3592491.00 3942689.00 3310224.00 1746275.00 5751892.00 3546046.00 2471068.00 5432026.00 4211606.00 6113790.00 6479850.00 5377298.00 3175593.00 4255856.00 4956994.00 3659719.00 4133168.00 3557436.00 5011254.00 3563434.00 5182794.00 4657958.00 2145113.00 3429128.00 3223972.00 4689260.00 6942266.00 4303132.00 3967119.00 4076016.00 3445093.00 4010760.00 4623446.00 4245272.00 4476257.00 3055586.00 6587424.00 4351008.00 4696234.00 3317274.00 6538102.00 3928160.00 3580337.00 4950692.00 3741855.00 2664256.00 3767219.00 3687238.00 2761018.00 4393866.00 4810258.00 3292344.00 5817480.00 4953232.00 4370312.00 3736413.00 4531942.00 4098883.00 3207242.00 2264888.00 4091571.00 4505981.00 3322029.00 4141691.00 9253484.00 2291254.00 3168949.00 3579874.00 2989730.00 2665733.00 3310955.00 3341782.00 2361913.00 2920145.00 4451018.00 4058380.00 4649812.00 3376230.00 3233930.00 5089880.00 4008205.00 4337290.00 3542769.00 2344605.00 2850870.00 5196308.00 2713560.00 6663734.00 2358921.00 3122879.00 5511906.00 3835158.00 4685086.00 2545421.00 6636106.00 2500664.00 4297907.00 3114659.00 L-tryptophan 28089930.00 32774810.00 23411690.00 35069930.00 29145940.00 25548360.00 37408630.00 26578090.00 32715140.00 21232860.00 44808040.00 35293180.00 35613810.00 33295720.00 26381870.00 36649280.00 37567160.00 40181920.00 29613470.00 22950580.00 26416060.00 26614760.00 47894770.00 24096760.00 36887210.00 26513970.00 46257400.00 49712440.00 46528320.00 39241600.00 30709600.00 33005770.00 42290640.00 44884300.00 42766750.00 54983180.00 30755240.00 24929240.00 30327000.00 38653730.00 31903170.00 62735730.00 35643420.00 41183000.00 28618690.00 22420590.00 45198040.00 35008480.00 20045770.00 36671940.00 39651580.00 23788950.00 40467300.00 37100910.00 40992900.00 21790690.00 32735080.00 35008780.00 24277140.00 16233660.00 19650150.00 29893710.00 39833790.00 21810600.00 26954150.00 15740340.00 30262700.00 30285790.00 28458180.00 27504500.00 25917310.00 39362540.00 27700240.00 30998370.00 35204660.00 26630500.00 30764570.00 25705670.00 35428960.00 26335140.00 34310750.00 36285510.00 38295540.00 24175790.00 24208990.00 36496240.00 40425600.00 29456680.00 55689200.00 25518010.00 34726840.00 40558280.00 39445740.00 35848310.00 37175060.00 31226210.00 25559890.00 34748980.00 L-tyrosine 16429410.00 7276588.00 14942170.00 11139320.00 16493520.00 28580190.00 18318260.00 16558360.00 16997750.00 27996210.00 10155970.00 14957350.00 15964750.00 17523150.00 20418110.00 15846740.00 18277840.00 19955790.00 21279980.00 9599653.00 22297290.00 21408090.00 10617140.00 20922270.00 26183460.00 34165180.00 36022970.00 32634890.00 16477760.00 20642890.00 24646320.00 17067120.00 22054340.00 26394550.00 27368120.00 18487820.00 32256450.00 19867930.00 13399710.00 19931150.00 41728000.00 24593470.00 19264470.00 20105300.00 14536350.00 11560430.00 23950380.00 22594450.00 14525930.00 19221780.00 16291760.00 19231900.00 24903550.00 30680510.00 16595440.00 18156650.00 20347340.00 21369770.00 6755308.00 10203190.00 15500010.00 17089730.00 15010450.00 19315020.00 18999340.00 10702440.00 16613870.00 35581300.00 10290830.00 17597830.00 29188940.00 22521610.00 10581240.00 11365480.00 18320520.00 11936470.00 15453060.00 14207950.00 15032870.00 28160620.00 28923100.00 18687790.00 19288290.00 10935220.00 15839870.00 18615110.00 14129510.00 28534220.00 15380000.00 18747880.00 24879420.00 13770780.00 20511030.00 10890630.00 36041540.00 10596340.00 30372600.00 12963750.00 L-valine 244649700.00 163059800.00 217595300.00 177806600.00 283480400.00 387243100.00 264499600.00 297956700.00 270576100.00 412705200.00 202954300.00 205517600.00 213123900.00 203775400.00 248310500.00 220600200.00 213540500.00 250572000.00 298393800.00 170863500.00 241576100.00 255418300.00 185454400.00 236179400.00 261628200.00 333583700.00 371287000.00 273526100.00 274735500.00 241076200.00 219589900.00 321333000.00 292844700.00 341531000.00 357655000.00 189390900.00 306553600.00 315994100.00 267544200.00 240358100.00 423100800.00 329176700.00 207895600.00 270645200.00 312185200.00 179033200.00 301244100.00 200085100.00 207904300.00 283377800.00 242964700.00 209639900.00 305974600.00 314804100.00 270163900.00 241631800.00 267813100.00 263609900.00 188222100.00 179800400.00 230209600.00 268737100.00 201257600.00 290112600.00 290353200.00 186991700.00 211714700.00 282941500.00 192493000.00 213192100.00 326235900.00 218277000.00 171855900.00 173141400.00 300759800.00 214271800.00 235069800.00 240711400.00 197337000.00 342332600.00 276039300.00 255215900.00 202101200.00 175594500.00 274901600.00 283973500.00 193494600.00 358071900.00 211639800.00 212166800.00 306013800.00 206159500.00 248077200.00 216332200.00 432944000.00 169362000.00 362884900.00 250901800.00 L-cystine 601777.40 327828.90 357267.80 391233.70 296835.50 390005.20 815844.30 387357.70 203114.50 710614.10 715168.80 809071.20 1057313.00 662868.80 993453.30 742308.20 68256.73 148086.40 173858.50 392517.80 902502.30 423296.50 216037.50 560766.10 505612.50 255612.20 366775.30 285001.20 494588.40 425956.80 318268.10 561316.20 341074.40 474682.80 673887.00 744821.20 901843.20 284337.70 432098.10 315176.50 472213.50 304481.00 756559.80 280584.80 221726.80 231553.90 465834.10 445064.00 439773.20 187940.60 324460.30 492004.40 415097.50 463810.30 573593.20 486645.60 273204.00 464822.00 738393.20 241207.00 624556.90 244355.40 325610.20 591532.00 305606.40 429772.10 468951.50 567883.10 393418.60 586917.10 475594.80 768318.70 164864.60 198900.40 525281.80 713617.50 687549.20 607770.90 599726.30 661354.70 540369.30 158315.40 320947.20 470596.30 579590.40 423973.60 256173.10 368219.90 289954.30 214479.00 334035.80 440840.20 590614.60 603418.10 563104.10 549301.60 362686.90 467411.80 Adenine 1145944.00 1247534.00 1365449.00 1451364.00 1177732.00 1291136.00 1248696.00 1089306.00 1326547.00 1307214.00 1307472.00 1322585.00 1208075.00 1374322.00 1321502.00 1176731.00 1251218.00 1322348.00 1332779.00 1134619.00 1306609.00 1311453.00 1483207.00 1399512.00 1407812.00 1250930.00 1335912.00 1374765.00 1372021.00 1436779.00 1325148.00 1350169.00 1363478.00 1374860.00 1284976.00 1469986.00 1257072.00 1310672.00 1309357.00 1519521.00 1333285.00 1437441.00 1352690.00 1321631.00 1406586.00 1329712.00 1367698.00 1371039.00 1409357.00 1274796.00 1105563.00 1220080.00 1272694.00 1280205.00 1120938.00 1228432.00 1337463.00 1162014.00 1309591.00 1208215.00 1356141.00 1188723.00 1323908.00 1214106.00 1193676.00 717199.20 1033386.00 1229557.00 1241940.00 1135119.00 1157615.00 1435298.00 1059046.00 1433262.00 1354964.00 1243310.00 1336778.00 1152848.00 1287604.00 1167875.00 1327262.00 1521609.00 1375649.00 1265635.00 1311249.00 1406991.00 1402536.00 1388786.00 1121427.00 1314659.00 1170656.00 1347820.00 1382390.00 1365786.00 1444389.00 1316415.00 1425020.00 1508438.00 Uracil 129632.50 136382.70 180226.00 252789.60 311409.30 154118.20 168791.80 184314.80 115408.30 172146.00 223468.90 105542.90 198377.30 157536.20 281432.80 229757.40 207457.20 189206.40 143325.80 235619.00 262615.50 259475.00 205426.90 119386.90 139187.90 157746.60 162403.70 304129.20 271654.40 205508.90 248182.50 247013.40 186036.70 209257.40 213303.70 243615.30 140117.00 166978.10 200265.60 160406.60 239115.20 230606.30 172195.10 218396.70 181369.80 223416.00 145744.20 184920.80 187805.60 134467.60 152927.50 399844.50 116678.10 208194.60 190676.70 214471.70 203316.50 144626.60 230954.10 345784.00 187872.60 206945.80 189147.10 95907.84 219178.50 173610.00 140590.60 160474.60 284698.90 149629.90 237039.70 169786.70 258392.90 233526.40 200037.00 204118.30 137838.90 208074.30 198891.40 115973.90 223034.60 238043.90 235891.20 366889.30 306730.20 256638.80 317839.20 263927.60 209812.80 292867.80 326564.30 392806.10 222850.70 317867.00 150248.60 263326.80 223927.90 229142.30 Inosine 139525.50 314326.20 94599.59 121639.90 18070990.00 70416.59 46441.79 145160.40 147722.00 139869.50 199436.30 93992.90 80566.65 188530.90 117248.30 223743.90 139794.10 154450.50 136195.40 459584.90 188366.60 230047.40 188119.40 74368.99 13928.20 120193.60 84875.58 131025.00 38358.89 81124.52 67145.37 128389.80 140519.40 66016.64 239792.60 98232.99 53422.68 25006.05 147124.10 15047.21 67648.15 149089.40 277155.50 103345.90 141129.10 153519.60 45388.26 19399.44 19194.46 82285.23 363191.00 60597.57 146001.20 120983.20 62074.32 116645.30 160539.30 NA 90360.00 78736.75 157524.20 130501.70 19773.23 59989.64 46071.63 110854.90 11275.33 13198.01 37433.31 68649.81 77276.25 49559.71 110804.80 419477.40 44061.56 10944030.00 86487.23 96010.19 35457.56 9177.39 NA 62396.86 118616.30 115458.10 119233.70 30034.85 66234.40 56009.28 48506.67 109733.90 35996.94 745516.70 62011.79 80954.05 55482.07 51872.80 17928.89 NA Hypoxanthine 5316608.00 4639299.00 3586389.00 3136013.00 136387400.00 4977212.00 2095318.00 3728629.00 2676315.00 2048132.00 3322487.00 2305738.00 5393866.00 4540886.00 3979387.00 5023451.00 3815797.00 3059837.00 6021344.00 7567250.00 4101879.00 12411840.00 11257800.00 3669535.00 4391424.00 10695880.00 7759680.00 11823820.00 8340066.00 8988443.00 7296066.00 10175790.00 9930125.00 9089925.00 13894440.00 7371542.00 3222997.00 3925973.00 4416678.00 4470432.00 8690561.00 6620630.00 7492748.00 10899870.00 3431563.00 3438560.00 6767292.00 3018172.00 5700520.00 4272172.00 23618510.00 7307752.00 2721836.00 4381536.00 3864659.00 3880024.00 7199412.00 3821863.00 3953974.00 3820377.00 9016977.00 5818634.00 2509090.00 2389510.00 5150188.00 3152365.00 3363897.00 3639234.00 3521986.00 3478827.00 2057873.00 3995454.00 3248219.00 15970700.00 4668626.00 90380900.00 10443780.00 9296189.00 3856388.00 3893601.00 3810831.00 3964220.00 5374914.00 4819548.00 7612918.00 2657977.00 17910540.00 3191870.00 5509848.00 5367076.00 2960601.00 22670210.00 4007914.00 4150318.00 5065612.00 6377002.00 3690549.00 3580689.00 Xanthine 235691.30 158018.00 169544.40 179462.30 704763.30 223019.20 589402.20 237829.10 137775.20 150100.00 194361.00 141064.90 205751.60 209782.70 345987.90 338619.70 179474.50 128553.20 200668.10 296426.80 257496.70 342618.00 297493.80 223240.90 255928.00 482303.70 319193.30 547796.10 421729.70 296236.20 391274.70 387308.80 391307.60 399617.10 604491.20 373494.40 187376.60 247047.50 181022.80 282593.50 415750.20 343586.30 329227.10 427836.10 262971.00 242873.20 344971.20 339059.90 213060.30 243438.40 307475.40 497265.40 153913.60 248604.90 255787.30 199530.20 429686.70 219112.80 330747.20 453616.20 324235.20 285046.30 148493.50 149328.40 232317.10 206511.70 185427.10 213534.50 237069.80 213339.50 209103.80 228329.70 281298.60 268493.80 198051.40 582022.40 394164.10 462069.30 293458.20 303919.30 219281.10 283732.90 374263.50 529924.60 342748.50 265960.90 570836.10 286274.20 277306.20 440813.50 214615.20 672248.60 216134.60 343339.80 333160.30 410048.80 264541.30 228772.20 Allantoate 1019025.00 354938.60 1163040.00 797672.80 1370588.00 989955.90 1166773.00 884276.20 1031682.00 891785.00 607326.60 1119717.00 866774.80 1019151.00 1270563.00 1147954.00 726133.80 1274815.00 1907065.00 741644.50 1164170.00 732764.70 494917.70 1212475.00 1214181.00 996154.00 1211511.00 1126391.00 847588.50 1421690.00 1074374.00 1174250.00 1488443.00 1447772.00 1395765.00 880010.10 1243241.00 1034630.00 949400.20 742047.30 1469356.00 1029916.00 1159114.00 1009566.00 946629.60 667884.00 1741054.00 887199.20 1258048.00 995799.90 934120.20 1311199.00 891282.80 678105.00 750779.10 534183.60 1135055.00 762383.50 638072.80 440861.90 752624.20 1209016.00 986412.70 745339.20 1480033.00 485829.90 728938.30 934916.40 800336.30 569143.40 560200.30 720532.60 451016.20 649242.40 1055532.00 1086127.00 914137.80 465662.20 797999.50 1350048.00 963953.70 1183817.00 618981.50 495100.50 860879.80 619186.90 967295.90 875871.50 746549.10 617382.60 771489.20 699958.10 880154.00 768249.80 1241170.00 490847.50 893867.00 1156638.00 Pyridoxal 161130.50 105808.10 340094.70 NA 126609.70 173150.10 NA 68417.04 NA 143446.30 178371.30 87078.38 135243.80 NA 141427.60 325806.30 80382.72 84017.21 253070.10 137603.80 55014.21 77374.26 127786.50 62387.75 NA NA 200029.10 72968.00 237925.60 223807.40 83338.65 NA 187586.20 75167.87 80206.41 110295.40 85974.03 122196.90 66510.50 69045.67 109755.90 67379.41 334483.00 176257.40 211366.40 203978.40 129204.80 127002.60 129260.20 112036.00 115819.60 238696.00 164450.70 76873.95 269424.90 491662.30 375196.10 NA NA 337110.20 183978.70 122065.60 191004.10 94916.66 62857.34 NA 86372.84 105258.10 763567.30 256647.20 280590.00 95694.32 296625.80 134536.50 345464.60 395736.50 567866.90 342105.80 198985.60 164102.50 515878.80 467144.60 200129.90 329731.70 118816.90 187883.10 98864.12 130997.70 85882.88 485458.30 104816.90 231051.90 385571.30 126519.70 122560.90 319441.10 147383.90 336289.20 Pyridoxamine phosphate 2002185.00 2161413.00 1627505.00 1943980.00 1835055.00 1875990.00 2419442.00 2155849.00 1973566.00 1745596.00 2754574.00 2264263.00 2412918.00 1932382.00 2051635.00 2290440.00 2400281.00 2714363.00 1426713.00 1628130.00 1677900.00 1824942.00 2265117.00 1257219.00 2281832.00 1682453.00 3005500.00 3823189.00 3147851.00 2786560.00 2200289.00 2448143.00 2663619.00 2993836.00 3674572.00 3405340.00 2311586.00 2315055.00 2265544.00 1999119.00 2556859.00 4123178.00 2308440.00 2315442.00 2302290.00 1425682.00 2650342.00 2410720.00 1526345.00 2286524.00 2317714.00 1724097.00 2329215.00 2655606.00 2664645.00 1627603.00 2507012.00 2312426.00 1741614.00 1427025.00 1144609.00 2544670.00 2192438.00 1664212.00 2240744.00 1504688.00 2026615.00 1998180.00 2162434.00 1910080.00 2138662.00 3014339.00 1994444.00 1758801.00 2421437.00 1744296.00 1944899.00 1610101.00 2365922.00 1775960.00 2029133.00 2252291.00 2106399.00 1587150.00 1605232.00 2186334.00 2414396.00 2333128.00 3519028.00 2040458.00 2373775.00 2470675.00 2310322.00 2173506.00 2356423.00 1960340.00 2021295.00 2050160.00 5-Oxoproline 13337980.00 13284800.00 14889170.00 13667670.00 22967630.00 14404690.00 14466460.00 15291040.00 15040440.00 15655880.00 17522040.00 16007240.00 16602860.00 15708710.00 16282240.00 16793700.00 13394890.00 15915840.00 18281630.00 15303000.00 16908870.00 14094250.00 15150320.00 17200700.00 15937730.00 14492240.00 15814460.00 15756970.00 18924600.00 18430440.00 16894400.00 17012550.00 15909460.00 16718760.00 17974350.00 15583810.00 13848560.00 15140660.00 16261410.00 15874240.00 15381970.00 16024790.00 15388460.00 18890420.00 13533740.00 15321560.00 17439300.00 15606460.00 18339270.00 14215330.00 19281370.00 15870920.00 17584990.00 12566980.00 14685260.00 13952720.00 15737330.00 12726220.00 14187800.00 12472880.00 17455290.00 13855300.00 14919990.00 13496370.00 21015580.00 12338760.00 14192310.00 13365050.00 13805030.00 14748810.00 10390960.00 13045220.00 12335620.00 17458410.00 13938460.00 22053440.00 15985610.00 11615420.00 15136260.00 15535160.00 13787530.00 15801440.00 16274350.00 14861970.00 16392000.00 15222710.00 18311700.00 15059640.00 15019470.00 14618020.00 15696000.00 14835140.00 18292150.00 15801300.00 13686160.00 18277590.00 13545110.00 18873550.00 Cys-Gly 584558.80 1100920.00 888273.90 1104480.00 1495397.00 1378756.00 1176825.00 1136760.00 1018574.00 1390561.00 657006.20 446815.40 565304.20 1288518.00 801304.30 1352218.00 688481.40 519880.00 916406.80 1370334.00 732491.90 918664.00 1231318.00 1357716.00 975480.00 642636.10 785280.00 1193517.00 1129314.00 971276.00 925742.70 1352038.00 1173658.00 223287.00 627127.20 609488.20 708253.60 1220889.00 1147148.00 1256479.00 692307.60 1246833.00 1053687.00 635894.90 910863.30 725200.50 1383970.00 414901.00 829273.80 1193375.00 782149.40 775600.60 998595.20 682557.70 766424.80 1803780.00 1304664.00 975786.60 1006267.00 864102.80 759949.30 1131872.00 771904.70 456767.10 901421.80 817933.80 1433214.00 789260.70 1256183.00 743182.30 828912.00 150857.30 1263252.00 752713.50 726314.80 903496.50 1135445.00 913071.70 939086.80 646616.40 1054113.00 1147325.00 966079.30 1174814.00 1160471.00 877248.40 883831.30 969296.50 555587.80 531090.60 664381.90 499797.80 689506.40 849889.30 723529.30 652312.90 841593.30 906006.20 gamma-L-Glutamyl-D-alanine 313568.10 210715.40 349286.70 243633.90 667110.00 442177.80 306150.80 545972.20 430914.60 523871.20 762945.50 473048.20 307924.20 527909.00 391084.00 393136.60 357102.00 597222.40 1198632.00 558104.70 418099.30 427723.70 205167.50 559279.60 545841.90 640620.00 590358.20 848388.30 529104.20 818194.50 440017.10 429008.80 727102.70 635568.90 838361.60 405274.70 395863.60 395967.90 410340.70 359442.50 479722.80 308205.10 301277.70 540744.50 499261.70 253041.90 576337.20 321912.80 662743.30 517688.30 417875.70 476425.10 752811.30 440679.80 353962.10 478237.70 309567.00 314212.50 296593.10 166584.70 570983.70 763839.80 360570.30 323674.80 1153301.00 382173.10 340220.70 344966.60 349832.90 214313.90 327755.40 355298.30 426813.60 504214.00 451913.20 432471.70 616379.70 283901.10 344380.20 323287.10 309827.90 805420.70 550415.80 283531.30 557396.70 667990.20 517555.80 508040.70 537351.40 322930.50 399705.00 429220.50 638591.20 272470.70 572398.90 118653.30 370847.60 510583.70 (5-L-Glutamyl)-L-glutamine 390870.80 271508.20 709946.80 277197.00 710687.30 304675.30 278999.50 470208.40 295881.00 395704.20 316892.70 339321.10 368941.10 342437.90 301010.70 415349.80 424993.00 442069.60 537588.80 431375.20 NA 456658.30 303244.40 567711.80 360986.20 380581.90 652356.00 667708.80 444813.00 573816.20 557724.60 563214.80 597385.80 529504.30 651666.40 256784.80 296658.60 366915.00 494836.90 306334.00 486774.10 350703.80 308332.60 586890.80 394505.30 321777.20 440463.20 392749.70 534485.60 380209.40 416791.20 543043.50 432124.40 322122.40 344773.40 319990.80 359596.80 455569.00 308496.20 230363.30 532112.30 458680.20 367388.00 318168.00 523387.50 455530.50 323592.00 300687.90 418153.10 307307.00 221688.40 275670.40 289419.80 353425.90 427479.50 516367.60 445550.80 311436.30 383711.70 509524.10 275075.70 483897.20 458465.80 472071.70 323681.40 386585.50 341273.60 595296.40 328592.30 486565.10 408541.80 267720.10 436170.00 269621.60 336619.20 292938.30 357455.40 339517.00 L-Homocysteine 666803.30 453123.10 856202.70 631396.20 1778830.00 567026.20 596131.20 1139914.00 570297.90 650447.80 2005936.00 539214.90 924781.80 891961.10 701834.80 723013.40 227585.30 464545.70 956368.20 1495448.00 713969.00 470797.70 340408.70 472932.30 514838.50 474791.80 986351.00 635913.20 692730.60 527244.10 472010.10 1251754.00 422263.20 599152.20 710444.20 340960.30 451842.10 905541.40 990119.30 378781.70 675796.60 610259.40 511770.40 556055.80 1666116.00 523996.30 361353.80 336125.00 448281.80 692860.60 371320.90 477943.80 580337.40 506548.80 450376.50 402735.90 680664.10 249548.30 405226.80 324744.80 686497.80 708741.30 402695.60 576646.10 551200.10 392449.00 519890.20 425167.60 1694157.00 1297420.00 337177.90 346658.70 467645.90 547502.30 480796.70 622179.70 666016.40 418748.80 381737.80 1180698.00 304754.20 438757.50 979575.00 1110531.00 448777.20 326023.80 3513606.00 1068689.00 686671.20 401053.50 436042.40 450546.00 593209.90 262486.00 288194.40 451329.90 418101.30 474862.40 Dimethylglycine 4385714.00 4461802.00 4100425.00 3752535.00 6582740.00 5921030.00 4281220.00 6177762.00 7167998.00 8121956.00 7902950.00 6402664.00 4550102.00 5700192.00 9548861.00 5851788.00 6636000.00 6333314.00 7413812.00 4454072.00 8403336.00 8292864.00 7459888.00 6110022.00 5850690.00 7326858.00 7366604.00 7873542.00 8669904.00 5794020.00 5979730.00 8470385.00 7997622.00 6372550.00 7104798.00 4080364.00 7645092.00 9812395.00 6513746.00 7016142.00 10817660.00 10369240.00 7808990.00 6740174.00 7807258.00 6265800.00 8860029.00 9097895.00 6027210.00 6983924.00 7179850.00 9787321.00 10796060.00 8425401.00 9102834.00 7071720.00 9898339.00 5667756.00 7494074.00 5158490.00 5423924.00 8124578.00 7315166.00 10775440.00 12918140.00 5196552.00 5590878.00 7112214.00 5992624.00 7135968.00 6341724.00 7007124.00 5283058.00 6316044.00 5159270.00 6289448.00 6916594.00 4506872.00 4979882.00 9499777.00 6229546.00 9118853.00 7945118.00 7244478.00 9152399.00 8400435.00 8369636.00 10981130.00 7691198.00 10939000.00 11084320.00 5680124.00 7546306.00 5574524.00 8375786.00 5885608.00 6905732.00 6858412.00 Sarcosine 13900000.00 10600000.00 14700000.00 10600000.00 16600000.00 20200000.00 15700000.00 24600000.00 15900000.00 24000000.00 25800000.00 24900000.00 15600000.00 21800000.00 18400000.00 15300000.00 16900000.00 22500000.00 30300000.00 21500000.00 23800000.00 17400000.00 9065835.00 18600000.00 20900000.00 21000000.00 21900000.00 28200000.00 17600000.00 28300000.00 18000000.00 19100000.00 25400000.00 25300000.00 24600000.00 18100000.00 19200000.00 21400000.00 16500000.00 15700000.00 21400000.00 15700000.00 14100000.00 20100000.00 18600000.00 11900000.00 24000000.00 20300000.00 22500000.00 26200000.00 18200000.00 16600000.00 26700000.00 22500000.00 16700000.00 19500000.00 18600000.00 17600000.00 13700000.00 11500000.00 22600000.00 25100000.00 19400000.00 18900000.00 47100000.00 20300000.00 17500000.00 18300000.00 17500000.00 11800000.00 17500000.00 16700000.00 15500000.00 18000000.00 22000000.00 20400000.00 22000000.00 14100000.00 16800000.00 17500000.00 17400000.00 22900000.00 20900000.00 14600000.00 20200000.00 23800000.00 18700000.00 23000000.00 16500000.00 14500000.00 16700000.00 19200000.00 26300000.00 14100000.00 24200000.00 10400000.00 19900000.00 27600000.00 Ornithine 3219473.00 837874.20 3273245.00 2151146.00 4081381.00 3142162.00 3302694.00 2882653.00 3134989.00 3301234.00 2039034.00 3524742.00 2470716.00 2994873.00 4126425.00 3286018.00 1952319.00 3517276.00 5198958.00 1922077.00 3591659.00 2298292.00 986255.70 3063162.00 3238329.00 2792596.00 3174969.00 3318999.00 2099093.00 3735130.00 3028216.00 3743963.00 4065583.00 4120474.00 3618012.00 1931168.00 3784798.00 2700971.00 2719336.00 1737788.00 4451642.00 2954253.00 3193002.00 2523548.00 2534519.00 1828645.00 4890612.00 2252267.00 2951731.00 2526988.00 2590118.00 3857540.00 2239646.00 1944133.00 2168499.00 1609268.00 3564580.00 1858448.00 1662890.00 1166865.00 2048410.00 3779931.00 2528116.00 2322330.00 4812636.00 1397665.00 2187833.00 2394791.00 2477964.00 1663473.00 1694849.00 2201751.00 1095644.00 2017540.00 3275975.00 2961621.00 3017570.00 1383043.00 2541876.00 3866943.00 2688556.00 3226503.00 1736831.00 1292971.00 2372638.00 1846296.00 2643939.00 2630695.00 1753372.00 1777513.00 2225088.00 2020823.00 2588002.00 1844731.00 3214873.00 1243784.00 2780719.00 2884011.00 L-Citrulline 1254364.00 937140.20 2484162.00 1334853.00 1641859.00 1314360.00 802253.80 2342540.00 1466456.00 1694128.00 1019909.00 1276181.00 1265788.00 1415259.00 1763052.00 1821957.00 1780630.00 1169008.00 2010239.00 1077908.00 1614758.00 1980156.00 883296.00 2380142.00 1586174.00 1811146.00 2261468.00 1460040.00 952738.20 1523206.00 1548212.00 1245564.00 1654472.00 2544341.00 1427352.00 1574784.00 2449569.00 1194934.00 1527682.00 1065496.00 1717883.00 1426223.00 1320236.00 1402796.00 1259075.00 1267840.00 1742207.00 1725292.00 1344334.00 1714744.00 1868394.00 1450054.00 2275260.00 1938912.00 2806323.00 1822906.00 2427005.00 3097256.00 1121214.00 1829791.00 1296652.00 1546020.00 1918922.00 1219807.00 3776095.00 1326811.00 1998513.00 1379463.00 2103286.00 1231946.00 1537838.00 2262216.00 833340.30 1343450.00 2750666.00 1593084.00 1594814.00 1912380.00 1506497.00 1657070.00 1490611.00 1398958.00 1687893.00 1663441.00 950814.70 1625576.00 1914905.00 2027697.00 1516020.00 1693347.00 1413058.00 1292360.00 1867207.00 1391687.00 2784478.00 1168527.00 2984811.00 1759734.00 5-Guanidino-2-oxopentanoate 154399.40 63672.20 92979.75 17333.64 NA 175351.10 50595.20 123347.50 223425.00 375874.30 136139.10 NA 74311.58 64016.59 16043.75 45319.94 72379.45 93244.26 102344.20 34615.53 176187.00 64991.24 20718.36 82121.68 156336.50 55861.25 161954.80 54964.01 92696.59 51431.11 125560.40 25971.54 NA 97920.18 60611.18 134870.80 325943.10 103221.00 55021.50 112738.00 84468.01 68360.71 67873.74 131567.90 88700.07 NA 169430.60 35291.62 98899.19 374910.90 88514.50 140818.60 38580.05 169825.30 76983.97 125664.60 82625.05 234290.90 21087.21 42651.05 48203.88 153876.50 199865.60 149650.70 172309.50 78603.12 56650.96 297153.70 117750.60 92781.13 345471.30 184875.80 39583.27 78080.57 249108.60 65064.41 96780.98 1071416.00 33169.11 153002.00 266492.20 50690.23 103885.80 NA 74943.20 169235.20 NA 159667.60 66257.49 20419.17 28224.06 154968.00 92735.52 112292.90 162529.80 NA 457648.30 178143.00 Creatine 88946020.00 49509500.00 38574420.00 36417320.00 38465340.00 59458760.00 68231420.00 22828820.00 100795800.00 105655800.00 37883030.00 75538180.00 70398920.00 83276900.00 152597300.00 33874320.00 135352300.00 46705850.00 58605300.00 59353680.00 130751400.00 178304800.00 86990550.00 41189500.00 59409090.00 116377200.00 85211060.00 141344100.00 162160800.00 80274750.00 92352380.00 105497900.00 97297500.00 124745500.00 43544050.00 127992800.00 97838040.00 64286430.00 70479930.00 26320560.00 179709000.00 141693800.00 71550890.00 111547600.00 120186200.00 49118000.00 137223600.00 102530900.00 120611100.00 127737400.00 108012000.00 149384200.00 122459300.00 155402500.00 99074690.00 110959500.00 146278000.00 128389700.00 45882900.00 104522500.00 69271810.00 74178820.00 103337200.00 124504500.00 111122900.00 91970140.00 30343580.00 91445500.00 97122560.00 62410500.00 157899500.00 104514900.00 132909700.00 33959450.00 153346400.00 44073310.00 113761900.00 134775700.00 103759700.00 238520600.00 125062000.00 157947600.00 86490420.00 117227000.00 48669580.00 145805900.00 100440100.00 139462700.00 126889100.00 54785870.00 185633300.00 168608700.00 42134220.00 159695100.00 161534800.00 74582020.00 118049700.00 108693500.00 Creatinine 52598120.00 47789670.00 104232100.00 66971260.00 93003260.00 89651930.00 93037000.00 76492590.00 65128680.00 100787400.00 64303880.00 74810070.00 81466390.00 75738910.00 73263520.00 73146090.00 34896590.00 67120260.00 83722330.00 80692760.00 56943070.00 44207020.00 26122080.00 96798070.00 67734540.00 21343550.00 48122110.00 48343410.00 27609980.00 48744380.00 54425600.00 62644840.00 32677250.00 40680700.00 64186540.00 37772400.00 97340680.00 44147130.00 75538050.00 53079440.00 33717670.00 46780160.00 84886650.00 49015290.00 69771620.00 58821280.00 61102460.00 54839920.00 36491520.00 34310540.00 22854300.00 17531540.00 38034970.00 34672450.00 33747320.00 35719840.00 33038290.00 36106670.00 99118890.00 21136140.00 50725170.00 75364580.00 60349570.00 82694460.00 45602370.00 51737970.00 79632460.00 47679210.00 59797790.00 52256980.00 25792930.00 56329520.00 38554570.00 82647070.00 40363110.00 114448400.00 52309840.00 63022610.00 51948340.00 41063580.00 46149960.00 75960820.00 61824720.00 48807900.00 74623080.00 50750660.00 46344610.00 42430760.00 46835900.00 54110020.00 25889980.00 37854410.00 74950490.00 59691220.00 39709000.00 35906360.00 49037330.00 54399080.00 4-Acetamidobutanoate 214450.70 218730.40 2488324.00 253621.80 174776.20 671299.80 241539.80 559498.40 264892.10 431741.30 377539.70 440054.20 449464.70 296316.10 273506.30 2946586.00 218235.90 284205.50 400737.20 1007620.00 109959.80 330967.60 307436.60 669661.00 390321.30 169700.20 322809.10 273176.30 270626.20 299989.90 330013.20 293842.90 577581.10 302494.00 396097.50 450347.40 653119.20 334366.80 308841.40 294654.60 624990.60 576621.60 2657186.00 580626.10 398964.90 427467.20 1058224.00 680559.20 267321.30 492264.80 437275.90 362812.40 494007.30 557156.80 357198.90 500169.10 363272.80 341708.50 351622.90 255769.30 373872.40 549388.90 588565.70 627992.10 399109.20 309848.00 1234864.00 256689.00 7715582.00 412819.30 433274.80 318408.80 704152.80 934633.80 3269177.00 616751.90 2668135.00 430297.10 1450461.00 494301.80 3682683.00 524599.20 1141075.00 297804.60 317855.70 1556750.00 637188.80 602725.60 277208.20 973234.20 269856.70 776999.70 1185463.00 717339.20 412857.70 294045.60 299396.20 579530.20 N-Acetylornithine 589480.70 168458.60 809965.20 519451.40 1042606.00 1065917.00 523476.30 1149115.00 780134.30 554260.70 1094762.00 504928.10 714788.10 687076.30 1478939.00 378418.70 462214.70 698084.20 416127.30 1221543.00 275175.80 667660.10 213021.00 1371949.00 659761.10 472919.00 1017263.00 892706.00 792806.80 801555.90 583112.20 1246114.00 613471.00 581169.80 1123562.00 1111966.00 582731.30 942633.70 586988.10 491651.70 566334.30 771454.30 375469.90 701430.30 1287850.00 346510.50 529483.50 512446.70 502506.40 1685298.00 1075854.00 795940.90 1864948.00 964730.30 1443036.00 1158000.00 2520132.00 655420.20 4037226.00 272478.00 1362425.00 573121.20 1117920.00 663019.40 869544.00 1375277.00 640969.10 1278921.00 3106349.00 854601.00 1199733.00 975097.30 650430.50 1667099.00 1326106.00 1222000.00 1227121.00 1098724.00 497243.70 1384068.00 718526.40 1674465.00 1660379.00 1742024.00 480010.50 954892.00 3551803.00 1263795.00 1085960.00 1124085.00 525691.30 1493309.00 1018529.00 840705.80 1865622.00 879432.20 678777.90 964275.80 trans-4-Hydroxy-L-proline 553951.90 821682.70 1177542.00 749143.50 1214922.00 929681.50 1173518.00 1768544.00 1308737.00 858957.00 990463.70 1409689.00 1456684.00 1091772.00 1313751.00 1150092.00 2646406.00 1235465.00 1294629.00 1208378.00 760281.80 1030767.00 1142369.00 2677185.00 3364801.00 1325447.00 1956277.00 1737016.00 2366508.00 1812972.00 1318619.00 1029648.00 1296254.00 1438282.00 1908143.00 1315300.00 1237164.00 2642635.00 1605088.00 1787070.00 2324512.00 2084660.00 1450780.00 3198503.00 670127.50 698704.60 2686551.00 1192143.00 2319868.00 1886290.00 1427629.00 2637123.00 2473814.00 773940.60 1471355.00 1751574.00 2022250.00 727932.10 1099981.00 1266321.00 2555968.00 2303884.00 3220936.00 1144496.00 2321939.00 1618451.00 2024471.00 1509734.00 2298731.00 942108.00 1286230.00 1601768.00 668415.80 1228202.00 2892171.00 1268327.00 2799030.00 1078484.00 1564820.00 959763.70 1521542.00 3689378.00 2677456.00 1304720.00 1496941.00 4147077.00 1862559.00 1529041.00 2003719.00 1360590.00 1107609.00 2636439.00 1365883.00 1110610.00 2837417.00 1529182.00 660517.30 2985952.00 Taurine 518953.90 373869.80 465205.80 500807.30 1152262.00 541973.10 404964.80 484333.20 519495.10 454080.50 547746.80 417637.60 435542.60 666960.80 443072.20 1033870.00 468349.60 516403.60 791365.80 652787.20 596677.50 604083.20 605264.80 574137.30 624846.10 810179.10 688736.80 770130.80 836246.60 720854.50 733550.20 739621.00 702451.20 654986.40 983749.30 771118.50 488054.60 501739.90 375255.00 548294.50 630254.50 661288.20 654405.00 781679.60 479536.30 567872.70 625219.80 472400.30 598423.80 541266.70 943058.00 980478.20 520809.00 459729.50 558976.60 513760.80 798893.50 396186.60 651519.10 676710.90 706732.80 454007.80 423940.60 528701.20 678968.80 392029.20 452674.10 609074.00 449363.70 443738.90 322200.90 393616.70 454384.40 654745.70 396041.50 746912.90 683707.40 572091.20 377131.20 623052.20 448554.50 468633.20 622893.20 635905.60 510925.10 568431.80 902218.70 536197.00 463116.60 493599.20 330721.50 989803.30 469665.60 605477.40 524922.10 617986.00 393040.10 610982.20 L-Methionine S-oxide 3092730.00 2467929.00 2869019.00 2060745.00 3193632.00 3378426.00 3117376.00 2598497.00 2124876.00 4575875.00 2730289.00 2973902.00 1524302.00 1868107.00 3177034.00 1475166.00 2900198.00 2362673.00 2319338.00 2076801.00 3071883.00 3028473.00 1717313.00 2864455.00 3106589.00 3811387.00 3703045.00 4084003.00 3386571.00 3667947.00 4211544.00 3417238.00 3868587.00 5161620.00 4223482.00 3547489.00 4516034.00 3543420.00 2443370.00 2952012.00 6262096.00 4626116.00 3504245.00 3991573.00 3303717.00 2826990.00 4106318.00 3221264.00 2512078.00 2376761.00 2380856.00 3602130.00 3771405.00 4303228.00 3612172.00 2681788.00 3560491.00 2992341.00 3120497.00 2302765.00 2818055.00 3826939.00 2255218.00 2745494.00 2828032.00 2283786.00 2169628.00 3104278.00 2315822.00 2445387.00 3138158.00 2860951.00 2300621.00 2171122.00 2921378.00 2839747.00 2867281.00 2578347.00 2576874.00 2840555.00 2183246.00 3227272.00 2487712.00 2305139.00 2468375.00 3510017.00 2783325.00 3173886.00 2129554.00 2471334.00 2157097.00 2365118.00 2796534.00 2274403.00 5637554.00 2606541.00 4404131.00 2221238.00 5-Hydroxyindoleacetate 95288.20 49699.50 152214.80 125843.50 64266.59 125323.10 123171.10 221633.80 119746.00 82942.88 125310.40 71212.54 105308.00 178661.50 183218.60 140636.00 174748.70 148991.90 153559.30 201806.70 181042.70 147210.50 104763.20 277294.60 335539.10 121875.30 214007.50 216721.90 210821.60 181976.50 126079.80 130815.70 200417.60 150439.40 181560.20 206487.90 58478.52 141292.40 125558.60 129643.50 161237.90 79581.95 149475.50 210247.30 110728.50 97768.66 132442.00 144740.20 81859.29 193998.50 204350.40 224341.00 283609.00 183325.90 180765.70 163766.60 192371.00 132117.40 179084.60 124373.50 133700.40 205011.40 139790.20 144022.50 113932.00 186866.50 267468.40 130355.40 188761.30 155338.00 98368.66 201550.30 266981.70 151621.00 194164.80 132016.80 87516.98 173828.60 242358.20 257494.90 126334.50 276721.40 287532.10 106157.80 158324.10 126501.90 122870.00 147001.20 331664.90 171235.30 194621.10 191173.20 226635.20 134855.80 247957.10 122557.00 150521.70 139840.50 3-Methyleneoxindole 798874.20 924264.50 994705.80 1019155.00 834574.70 780085.30 1085781.00 764639.20 862832.20 567013.50 1257661.00 1059643.00 1172391.00 808250.40 782290.40 1063216.00 1086516.00 981653.60 886511.80 774628.40 831514.00 842961.50 1292060.00 843403.20 1219562.00 784411.00 1339678.00 1364468.00 1454450.00 1227671.00 1010645.00 966730.70 1123987.00 1322902.00 1616858.00 1618816.00 914401.60 978976.40 901551.30 1199517.00 1085870.00 1881786.00 1117078.00 1398335.00 965691.40 773787.40 1334634.00 1167002.00 709008.90 708488.30 1070295.00 723086.00 1075643.00 958019.80 855412.80 611554.20 905268.20 966148.70 751801.00 499065.20 613226.80 858793.20 1070508.00 651537.10 709780.20 504967.90 801552.80 785903.50 800643.90 863690.10 757279.20 1122538.00 840406.80 895151.20 1075228.00 758314.50 808920.50 702835.10 1087058.00 774263.90 1043890.00 1125104.00 821440.70 793734.00 756596.70 1040864.00 1338935.00 892212.50 1602014.00 834637.20 1089260.00 1209472.00 1142310.00 1146865.00 1286618.00 1035904.00 811244.60 1061385.00 Indole 1743848.00 853716.20 1708184.00 1026867.00 1773883.00 1707230.00 1465300.00 1603796.00 1252928.00 1830228.00 1536590.00 1136137.00 1599322.00 1126502.00 1309660.00 1308852.00 1279147.00 1493935.00 1188684.00 856916.30 1600002.00 1594683.00 648494.40 1396947.00 1445596.00 1675037.00 3277304.00 2106829.00 1675145.00 1623041.00 1844563.00 1805196.00 1752574.00 2305200.00 1969903.00 1353432.00 1507675.00 1396821.00 1309466.00 1441974.00 3133627.00 1809889.00 1543040.00 1460034.00 1385998.00 1315606.00 1658369.00 1286743.00 1007457.00 1951309.00 1165701.00 1335014.00 1718216.00 2431017.00 1859549.00 1512023.00 1583721.00 1524706.00 1017605.00 747019.70 1203418.00 1248218.00 897575.20 1263186.00 1035727.00 1151082.00 1226925.00 1582073.00 1205551.00 1249688.00 1955484.00 2216291.00 1137781.00 958675.50 1543815.00 1442425.00 1205943.00 1107012.00 1382130.00 1173939.00 1726654.00 1629162.00 1487326.00 990294.00 1502788.00 1657900.00 1232336.00 2246883.00 1643568.00 955187.50 1751794.00 939776.80 1362571.00 1037035.00 2048707.00 745717.40 1990200.00 899372.00 Indole-3-acetaldehyde 37420.12 87885.71 30403.32 64977.82 180364.50 29306.87 55569.68 76385.51 71503.66 30262.66 164061.60 55234.95 57302.11 79099.25 93206.41 86384.04 101195.40 103767.60 55857.02 145486.60 10345.87 56017.80 135201.50 64024.45 46231.18 98087.28 79044.90 119842.20 88335.81 95035.96 36479.18 61762.55 93012.98 68595.52 80903.16 133904.90 58296.52 81215.79 64512.41 48776.89 103914.90 155410.00 104295.80 88086.10 75166.41 67319.38 107872.00 83158.27 60156.89 60476.79 61863.62 106570.00 119546.60 30314.25 186967.40 61593.72 43673.21 49861.21 31711.06 44879.43 23847.53 30691.24 75392.58 26038.48 39082.33 21731.40 72479.45 41619.23 36174.49 42890.18 33013.84 51944.33 54469.96 44326.08 49639.14 156862.30 50147.43 45916.21 88456.23 59547.03 76666.30 61595.87 95585.59 56005.66 33193.34 30964.74 79591.24 25568.78 103512.20 69110.45 55356.23 682086.80 68692.98 53101.18 32186.78 67949.18 60449.48 51588.48 Indole-3-acetate 775245.50 511815.80 961363.20 762979.80 964566.20 506368.00 1245548.00 2245300.00 722916.20 1418631.00 782267.20 1596154.00 497316.60 755484.00 853691.60 1281255.00 503015.00 900843.80 831494.80 430955.90 1585001.00 1461036.00 459985.20 708448.30 793775.60 1148185.00 1137270.00 1401026.00 998064.20 1610829.00 1692960.00 1242827.00 937246.90 1542193.00 1039924.00 858246.00 887630.80 1244690.00 532432.20 932476.80 1282074.00 1540146.00 1468511.00 895306.90 1059362.00 1297519.00 1043952.00 880907.60 846609.70 894304.80 592607.80 857331.30 915584.40 949420.40 1974960.00 1086026.00 864409.10 782096.40 536064.60 1052870.00 340973.20 568711.50 580115.40 592834.80 826206.70 1494960.00 885801.20 640128.80 1438314.00 1139317.00 1071026.00 1316527.00 5480132.00 529512.80 2978647.00 698976.60 641388.10 1224137.00 717743.10 803308.80 838493.80 2836770.00 538231.30 1102023.00 1385841.00 530349.20 717588.30 1379465.00 843140.70 597577.20 953862.20 1273450.00 1542715.00 1373048.00 846136.30 1019637.00 1633012.00 565930.40 kynurenine 734485.90 488922.90 1044781.00 1029799.00 1057162.00 1183195.00 1031220.00 1098749.00 706617.70 788295.30 1015095.00 566381.60 927748.90 1488926.00 1279883.00 908190.60 1102779.00 924549.20 871241.70 1315458.00 1140428.00 1177960.00 790389.10 1917287.00 2011828.00 916682.50 1526579.00 1454309.00 1687494.00 1157887.00 1252555.00 1175605.00 1108892.00 1266027.00 1778949.00 1459392.00 683253.30 1052376.00 991211.50 1066690.00 1203470.00 845182.50 1047564.00 1588067.00 1082831.00 672968.00 1188219.00 1084012.00 834539.60 1367599.00 1287425.00 1749642.00 1869336.00 1618652.00 1465720.00 1574244.00 1300122.00 1225175.00 1079270.00 992520.70 4574090.00 1340710.00 1142857.00 900415.50 850740.00 1137202.00 1889709.00 1073498.00 1371958.00 1199865.00 829533.40 1366447.00 2143555.00 1045020.00 1376910.00 1089486.00 1016931.00 1097207.00 1564076.00 1843634.00 1463132.00 1961690.00 1564861.00 790939.40 1466812.00 1207086.00 1336083.00 1088920.00 2260463.00 1503757.00 1466031.00 1371086.00 1629100.00 1012528.00 1594158.00 1107517.00 1404198.00 1168374.00 Picolinic acid 881725.20 512922.90 641057.10 651449.10 552904.60 645153.20 590007.30 603183.90 417389.30 740740.20 598082.30 500612.60 436448.10 575790.80 583036.80 584999.80 494176.60 405398.50 469828.40 629255.80 568893.90 454534.60 450837.80 617442.20 438457.10 481119.80 626147.90 639873.10 589569.80 666652.30 575606.00 597536.60 419145.80 376382.60 476832.30 630449.30 487071.10 671735.40 612027.20 567498.70 567343.20 757751.70 553360.80 571788.20 541710.20 637233.80 652081.90 406791.30 355863.30 635723.50 626747.10 1003152.00 581465.20 496451.80 683081.40 694743.80 609711.20 625342.80 804041.50 588371.70 614325.70 705415.80 470010.00 722340.70 665892.80 688809.50 587898.80 508934.50 752771.40 705094.20 775549.40 632219.50 665326.30 841698.60 653254.10 540620.80 768424.20 601801.40 440048.90 482651.90 681351.20 837808.70 535317.70 530823.40 480027.20 642366.60 618156.60 512023.20 406809.40 928877.20 513154.80 422326.20 577713.50 458717.50 512267.50 642945.20 567611.30 582837.80 g-Oxalo-crotonate 2654984.00 2038399.00 1963210.00 1761832.00 43571650.00 3261881.00 1338695.00 2109369.00 1464051.00 1340782.00 1750396.00 1095478.00 2488253.00 2348698.00 2427194.00 2452798.00 1918097.00 1822153.00 3364226.00 3555828.00 2305052.00 6875452.00 4876848.00 1887896.00 2458678.00 6442598.00 4633450.00 7417418.00 5032706.00 4535936.00 4581974.00 6464974.00 5543006.00 5799726.00 8049968.00 4032114.00 1814710.00 2315177.00 2783659.00 2472240.00 5407596.00 4287710.00 4073615.00 6368470.00 1781006.00 1591952.00 4043886.00 1535078.00 3406604.00 2177253.00 10963960.00 4631182.00 1535796.00 3072863.00 2215147.00 2141756.00 4157400.00 1976652.00 2081428.00 2090058.00 5090992.00 3055997.00 1236190.00 1354085.00 2732018.00 1666019.00 1921096.00 2309873.00 2093924.00 2071848.00 1461996.00 2326806.00 1618470.00 8312254.00 2910089.00 33035390.00 5012948.00 5352820.00 1845898.00 2237917.00 2402312.00 2040647.00 2692155.00 2676489.00 4493686.00 1428393.00 9228410.00 2261157.00 3338189.00 3373443.00 1833342.00 12454700.00 2144101.00 2441947.00 3292340.00 3551461.00 2507668.00 2477552.00 L-Adrenaline 5535650.00 1956287.00 14600000.00 8425548.00 6303222.00 8090976.00 13300000.00 4424066.00 14500000.00 8480879.00 10000000.00 6762650.00 3498016.00 9812537.00 11700000.00 11300000.00 9444274.00 11800000.00 10600000.00 8206990.00 12600000.00 6688040.00 6938088.00 14600000.00 17100000.00 8579819.00 12000000.00 12200000.00 11700000.00 12400000.00 12900000.00 12400000.00 12900000.00 12100000.00 3437670.00 14700000.00 10200000.00 11500000.00 12500000.00 12800000.00 14000000.00 17800000.00 13800000.00 16300000.00 13200000.00 8103324.00 14300000.00 10100000.00 10400000.00 8262510.00 7593026.00 13000000.00 10300000.00 11200000.00 9235361.00 12300000.00 10900000.00 9226368.00 9214423.00 9755056.00 10400000.00 5512940.00 9684437.00 11000000.00 14900000.00 9816055.00 9852904.00 9849741.00 7897196.00 11200000.00 14100000.00 16500000.00 12300000.00 14400000.00 10500000.00 10200000.00 12700000.00 2496240.00 12300000.00 9680827.00 14500000.00 12100000.00 14900000.00 10500000.00 16500000.00 11800000.00 8917157.00 15200000.00 16000000.00 8507052.00 13000000.00 21300000.00 9933341.00 13400000.00 15200000.00 7298164.00 13100000.00 10100000.00 Sphingosine 1-phosphate 44969.93 172391.60 227078.00 233247.10 434407.10 399023.90 251419.60 292235.90 232890.70 241651.90 338615.20 236626.80 238872.10 255934.10 327779.10 363748.00 242068.00 273607.40 367841.30 339464.70 210810.90 412385.20 264340.70 333281.40 431240.20 448372.70 468558.00 681584.60 576584.60 500127.90 506796.20 527222.60 660138.90 611675.50 510726.10 301584.00 231660.30 430108.10 273303.30 287474.00 451554.10 361977.80 247129.90 449734.70 272254.10 254335.00 341331.30 346784.60 277791.70 3270.30 85610.85 96965.38 84158.72 127768.20 171968.50 217195.70 278977.70 174674.80 190766.90 134070.10 269091.50 322937.80 157997.00 165796.40 240106.30 167918.40 258203.70 261253.80 312584.70 303794.20 212969.40 314169.20 197527.40 276900.60 296353.10 332274.20 361458.10 266016.40 363719.00 353993.70 289291.40 283846.30 322640.00 273463.80 271439.80 250705.10 381183.80 353494.40 271421.20 350466.80 282696.70 448291.60 275570.20 223221.20 334879.10 270946.50 268352.40 298675.80 Acetylcholine 4526464.00 3186181.00 10180390.00 4381250.00 6367498.00 5199074.00 5473730.00 8247650.00 6304632.00 6807382.00 6248880.00 5895384.00 5244746.00 7803826.00 6653568.00 7564620.00 4505283.00 6662392.00 6029898.00 6523766.00 6303396.00 6968234.00 3228832.00 8779563.00 6213310.00 3873122.00 4580823.00 5112162.00 6310078.00 6165722.00 5823066.00 6011620.00 5079612.00 4792186.00 5691902.00 4727158.00 4510612.00 4336312.00 6824702.00 4379218.00 4868836.00 6024314.00 5388849.00 6576914.00 5785288.00 3954863.00 6856870.00 4525412.00 6162874.00 4662988.00 3042977.00 4135864.00 4652260.00 4213548.00 4537046.00 3941696.00 4507764.00 3393323.00 7509060.00 2867818.00 7988970.00 6189146.00 5477499.00 7719450.00 6458114.00 6720278.00 5823976.00 4410726.00 4655298.00 5105698.00 4334676.00 5955222.00 3380415.00 7298038.00 4210922.00 6011858.00 3817553.00 3917644.00 4993262.00 5153202.00 6961706.00 4404906.00 6878498.00 4559344.00 8498883.00 5816494.00 5306242.00 3575913.00 6699856.00 4366195.00 4645204.00 6024138.00 5041568.00 5166196.00 4306463.00 3975062.00 4815902.00 5724258.00 Choline 87701.62 84804.36 72209.09 56180.31 64036.36 132773.10 68766.13 84527.79 49344.68 100080.50 69573.18 49115.71 14128.93 79094.06 21516.19 34284.84 76571.20 56733.98 92573.66 35431.98 61386.30 84627.15 27710.51 70400.90 64764.21 78178.60 60830.86 130936.60 78509.73 105081.60 105460.40 88525.71 56694.20 90429.16 96409.87 44164.84 54586.08 73472.44 31408.99 70028.21 116639.80 86650.68 50635.85 94266.90 87399.41 61619.75 123223.20 69138.12 55389.84 78149.44 67696.10 72058.52 77536.35 65705.90 114493.30 59089.57 67296.84 35973.73 44835.42 69866.27 43544.24 89255.18 77971.66 43613.58 84718.99 35899.75 51757.61 60225.37 77200.12 60967.80 79760.62 59624.31 60840.25 33236.68 45371.53 100470.20 35555.90 57021.18 57958.88 47249.70 82104.84 90156.12 67891.29 55584.34 52952.30 50527.29 84425.44 91071.69 101062.40 78904.59 76340.34 87087.08 54436.41 60877.44 63894.68 40023.43 62784.70 18628.73 L-Carnitine 40327.81 16288.01 4315.47 12698.77 5062.99 3430.36 38109.11 343228.90 17868.22 2757.48 29587.12 77498.09 NA NA 7363.37 NA 11490.30 3978.74 351457.90 21994.86 2881.21 4989.32 6187.06 2147.30 4142.67 4219.30 4526.06 3455.69 2327.21 1620.20 2105.23 4275.18 5623.76 2807.40 2067.05 3063.05 3065.61 3279.59 6419.26 1886.96 2076.23 19015.80 3879.33 6896.72 NA NA 4038.84 2267.33 2936.23 15116.16 21678.58 7283.26 4876.77 4281.05 6634.22 3175.50 17696.08 10660.13 9070.10 9946.89 4314.96 4148.10 2138.99 2791.60 6081.99 4014.04 1706.45 NA 53290.31 2468.05 5687.06 1856.90 5138.98 NA 23126.07 60022.30 38866.41 2604.27 4698.02 3193.21 5047.40 4472.35 10324.98 2447.18 3476.52 3439.02 2642.93 28143.06 2976.68 36400.19 4832.63 5534.73 25481.99 2794.23 123845.70 3357.45 3604.65 4165.36 Hydroxybutyrylcarnitine 607695.80 90299.76 944711.00 427780.10 126651.50 2292924.00 237846.50 1338689.00 900979.70 407926.30 1022972.00 1053060.00 435662.50 495280.20 294381.10 925997.40 273230.20 700376.50 348650.80 277804.40 513985.40 1551699.00 869450.70 862511.30 705888.50 1046743.00 2483222.00 1913316.00 225232.80 2783687.00 2068545.00 2798345.00 1855662.00 2812630.00 2026450.00 11348.17 1126512.00 321530.10 450727.00 291444.20 900904.30 536985.20 2681742.00 944977.00 905046.40 61697.52 2710574.00 732842.00 336774.50 1232991.00 2285.95 7402.05 4320.53 16437.58 3387.89 1252.56 125993.30 2204.80 95000.06 401427.30 35160.02 7898.82 65262.06 359555.20 611710.10 150017.50 792882.70 420768.80 509832.80 723157.30 20680.95 1325.11 709689.10 330715.80 245114.70 100872.30 2682901.00 388133.00 291183.10 64687.59 1522879.00 476289.10 2064.42 715746.80 648140.60 949370.70 348215.20 1246276.00 2205815.00 142003.60 443790.40 792484.80 618721.90 91452.79 159685.60 899054.50 428673.80 419607.00 Tiglylcarnitine 100759.90 103664.00 263892.30 116356.70 87936.44 164931.70 212101.90 304683.10 195967.90 154467.00 238694.50 80756.02 104965.90 111429.10 162163.00 131417.20 139017.20 177549.00 143827.40 69722.70 153761.20 205334.40 135781.50 225787.60 155173.50 132083.10 143727.40 148195.40 116655.60 119740.30 179346.10 118792.90 175643.30 158179.80 109108.60 98173.00 204062.40 127332.00 108409.30 113802.60 133291.20 216094.30 183172.50 158092.30 190068.40 145284.30 158555.20 251755.40 135447.20 282497.70 128474.20 113176.00 254375.70 340905.40 435352.50 214689.90 184776.20 297110.00 313322.20 145805.60 83106.65 289126.10 350469.70 181115.20 372412.00 320282.60 173833.30 397605.90 248861.60 245583.50 352567.00 452723.10 191191.80 281928.50 325222.60 194600.40 154881.20 183673.90 174792.80 208673.20 385688.60 152186.30 204286.50 407138.10 323388.00 248165.60 120833.70 325924.00 156216.50 509261.10 322664.00 214244.90 351052.80 88904.76 317002.00 138278.40 319876.80 186426.30 hexanoyl-L-carnitine 289654.20 500663.80 798216.80 551120.80 577379.70 531628.80 501016.80 413977.60 686143.20 1470305.00 403537.80 786955.60 579429.90 606578.10 875413.60 1003225.00 518651.20 931783.00 583961.20 238574.20 988098.50 457848.50 847189.20 622020.80 539855.30 553998.80 677032.00 586068.80 1686520.00 362034.40 508109.60 1018049.00 982265.20 667405.80 1175568.00 369899.80 1024426.00 484905.80 481458.90 346736.00 704868.80 1288321.00 975958.70 700938.90 1169814.00 1246580.00 1246728.00 579268.90 922639.80 180337.70 691679.10 1007188.00 541231.60 704928.80 1707809.00 609695.20 1987332.00 479580.50 770786.30 1229090.00 1168648.00 480032.80 538728.40 698380.30 387677.50 715371.40 565642.90 1009840.00 1487703.00 1476555.00 626527.20 982644.90 2250802.00 1512271.00 952358.70 1909957.00 834804.10 699443.80 757161.00 1037297.00 848509.10 1154238.00 1328202.00 1797329.00 1749058.00 1276783.00 1095773.00 701726.50 1028555.00 1800280.00 1946880.00 729316.60 626022.90 1131794.00 1372300.00 2385150.00 418549.20 1690101.00 octenoyl-l-carnitine 1740635.00 1515225.00 5145430.00 3812589.00 5136536.00 4850272.00 5508052.00 2462947.00 3487706.00 4592170.00 3343578.00 6010298.00 1263388.00 5170612.00 4306446.00 5777358.00 3540904.00 4270696.00 3709283.00 4258182.00 4609700.00 7905908.00 5312434.00 3605837.00 3906417.00 1549668.00 2058880.00 2818128.00 9642585.00 1382159.00 2894946.00 2838025.00 3305822.00 1947277.00 2611936.00 1944460.00 1703947.00 5549714.00 2470704.00 2239499.00 2657406.00 2946591.00 3917290.00 2703427.00 10881840.00 4840095.00 6368294.00 4839772.00 5245666.00 3024072.00 3739717.00 6784810.00 15570170.00 2500260.00 41666520.00 852432.00 13642660.00 159134.10 11603930.00 1585169.00 4925519.00 2658703.00 5591966.00 6529326.00 7372834.00 6781810.00 10010020.00 6435522.00 11778820.00 6376742.00 3168305.00 1559109.00 9537021.00 9369561.00 3233493.00 9286315.00 8324244.00 3206682.00 4321258.00 11917270.00 1202399.00 17092900.00 1794206.00 4012715.00 7026108.00 3531014.00 6202914.00 1797705.00 15626370.00 4355619.00 2364786.00 4454170.00 6836456.00 4456788.00 6673278.00 4275224.00 1527520.00 7512828.00 O-Decanoyl-L-carnitine 1087309.00 2199016.00 2594810.00 2079652.00 1468124.00 1516276.00 1046922.00 1371987.00 1640326.00 3241621.00 1852703.00 2614855.00 1273071.00 1678657.00 2184043.00 2364710.00 851777.20 2384929.00 847120.10 1155091.00 1948131.00 970604.20 2065534.00 1915079.00 1299777.00 1577655.00 2000339.00 1629492.00 3717606.00 886921.80 1720726.00 2487535.00 4585186.00 1961057.00 4967929.00 551931.00 3426265.00 1196274.00 1303316.00 904163.30 1830185.00 4933558.00 3161603.00 1429845.00 2349190.00 6922196.00 3696087.00 2925698.00 761061.40 599376.20 1647071.00 2968944.00 2043223.00 1632468.00 6229248.00 1584164.00 5565998.00 638019.40 2451420.00 1328234.00 3138853.00 827867.20 1028392.00 1048170.00 406188.20 2074612.00 1401776.00 1890152.00 4085521.00 4117451.00 775193.20 3610361.00 7058230.00 5529286.00 997801.20 3618772.00 2347500.00 1435986.00 2887281.00 2403733.00 3393780.00 3334129.00 3745188.00 3928356.00 7038650.00 5230324.00 4343100.00 2527693.00 2656065.00 3145158.00 5973292.00 885373.30 2907119.00 1818561.00 2725609.00 7177554.00 364283.60 2738457.00 O-Decenoyl-L-carnitine 1063235.00 1522090.00 4708002.00 2434877.00 2524950.00 1329178.00 1249081.00 1634853.00 1950469.00 3488180.00 2026119.00 2522660.00 1682930.00 2134173.00 2836998.00 2565573.00 1528307.00 2364072.00 1096710.00 1242827.00 1656340.00 2216183.00 1669089.00 1908383.00 1630615.00 944433.50 1487782.00 1213597.00 3059664.00 495773.00 1132894.00 2002011.00 2009092.00 1175596.00 2892765.00 530782.10 3023307.00 1561583.00 1582939.00 1385456.00 2102304.00 2997074.00 2879209.00 1388901.00 3108092.00 4373106.00 3616627.00 2862760.00 939071.80 1248696.00 1766116.00 3480805.00 3677863.00 1587994.00 10225910.00 1356640.00 6196634.00 292506.20 3367281.00 1169876.00 4610880.00 1119628.00 2196812.00 1531954.00 937487.00 2577829.00 3183153.00 2681698.00 4532138.00 3726896.00 706828.80 2200883.00 6321238.00 5280641.00 1837586.00 6961344.00 3307524.00 1439729.00 4132562.00 5586526.00 3884892.00 3639907.00 3390254.00 3727681.00 6392064.00 2754903.00 5546950.00 2194214.00 3523021.00 4034599.00 2644556.00 996789.30 3816513.00 2793385.00 3000719.00 5741094.00 363999.80 2963011.00 O-dodecenoyl-carnitine 187959.80 429720.40 470783.70 537953.80 302737.70 193192.90 260953.80 222278.40 217464.20 292653.60 475665.80 249449.10 277062.10 274479.60 420903.20 326863.90 137514.40 409816.20 178522.70 187925.00 251195.00 165091.60 528932.90 273424.70 266066.00 148876.00 246838.00 162239.50 374633.20 114400.50 218361.70 439073.90 417016.50 232257.50 537372.80 95711.81 489544.30 151676.10 330396.20 180656.00 344791.50 728119.80 328589.50 191865.80 437217.20 571885.10 627525.80 399897.60 249994.30 139961.90 173002.80 424347.30 252555.50 208452.70 619476.20 189459.40 1304956.00 128489.00 604897.30 180381.90 562961.80 122876.70 148328.40 160517.00 55771.89 541870.40 322172.30 316297.50 614441.30 524278.60 191298.60 405192.20 1511122.00 1073214.00 155725.50 685680.20 284201.30 280674.20 505989.00 407616.10 648106.10 319025.50 714031.00 1796452.00 910916.70 490494.90 562163.20 381513.00 380805.40 941160.20 915595.80 191486.40 482856.80 412448.00 383716.80 1998386.00 68341.05 527769.40 Isovalerylcarnitine 2445422.00 904784.50 2298898.00 1531766.00 2192630.00 3191262.00 2120900.00 4053689.00 2469641.00 3838784.00 1600307.00 1929324.00 1266051.00 2059934.00 2647056.00 2911563.00 2575370.00 1830336.00 2985302.00 1086704.00 2657447.00 4806284.00 1289603.00 2629452.00 2559863.00 2956306.00 3748040.00 3823273.00 2520447.00 2114286.00 4495916.00 3042200.00 2690912.00 3459974.00 2578295.00 2617009.00 4963854.00 1459184.00 1145517.00 1723655.00 3721747.00 2311909.00 2468188.00 3669950.00 3478886.00 1446211.00 5109446.00 2502087.00 2561647.00 4361792.00 1955764.00 2109267.00 3630383.00 6449400.00 3253519.00 3242696.00 4017691.00 3389614.00 1940048.00 3953826.00 1642458.00 2857990.00 2610559.00 5254496.00 1597225.00 4402976.00 3341484.00 6836708.00 2466361.00 3468652.00 5173015.00 3606585.00 3192903.00 1985862.00 3844714.00 2940239.00 2084539.00 3062986.00 2886168.00 4798208.00 4349202.00 2613392.00 2157043.00 2555818.00 4904056.00 4204930.00 1088719.00 5356572.00 3669840.00 4478838.00 4617608.00 2639726.00 2178628.00 2220982.00 7466244.00 1999463.00 4792234.00 2835766.00 Hexanoic acid 9337.40 14514.66 29018.58 17548.81 133106.70 20135.90 8417.55 183813.40 19997.03 35972.45 65600.84 19617.67 9270.75 11532.26 45386.39 15569.79 3802.77 1847.46 210356.50 4717.30 3010.84 4218.17 2536.16 85172.20 32215.33 21076.67 14450.00 7264.67 18424.84 2528.89 6906.76 15522.16 18145.97 13268.55 4193.87 6845.27 6563.86 16006.17 2899.52 4271.44 3232.32 17583.68 5880.48 13932.86 2774.47 2151.12 17343.02 12390.44 19231.99 5179.75 24954.68 6293.60 14396.92 31230.98 15334.77 8071.83 9868.81 43207.14 11238.61 12295.27 15979.21 33623.25 16397.96 20753.31 62255.67 199634.50 42129.83 9507.70 23833.34 4027.26 11308.69 26847.96 30752.40 21032.42 17420.71 31308.31 2815.93 24526.21 18303.41 88056.09 4559.61 14820.48 16765.24 7490.28 267819.80 31508.15 8622.05 11238.11 3318.69 4744.97 5423.40 5237.31 18245.54 16250.24 13382.71 11223.65 5230.68 17644.58 Serotonin 16922.62 8291.16 9799.42 8344.62 9988.00 6744.04 3833.16 7991744.00 3726362.00 9201.14 11897.73 7600.38 661609.40 4997710.00 6726.46 7441036.00 11255.37 3410.21 1635267.00 12678.39 3077.61 4386.07 5708.25 9531.86 7020.17 4761.00 6950.90 5541.65 3420.91 5203.13 8276.37 4465.89 6107.60 7725.12 8074.03 6300.88 7255.11 2698.08 2146.25 4806.99 2475.91 7602.77 6736.30 7774.82 5970.22 3165.57 3123.76 2697.28 2587.24 14548.07 16637.01 22904.44 22557.21 16819.43 10636.83 8481.83 13826.52 7031.09 11625.92 6220.55 45901.84 3427.82 9295.77 5999.91 1985.29 2854.90 55807.59 6729.25 2863.10 5673.94 3931.03 5577.35 20376.36 12451.29 6753.57 7930.88 8608.69 14607.25 27125.59 9340.98 11705.55 6969.50 5878.33 8146.98 47652.86 2811.35 7927.78 3266.28 41073.80 6087.39 5598.10 76160.09 2695.83 3593.16 61698.84 24358.67 6716.28 2923.53 Anthranilate 5747008.00 5556688.00 3510857.00 415523.70 759236.70 1619943.00 1108974.00 10429380.00 2557593.00 1061197.00 5040874.00 235437.40 350410.80 12399300.00 503093.50 258897.80 185980.50 208064.40 5544028.00 4310678.00 268192.20 895600.00 NA 351219.00 339029.90 386244.50 331011.50 644139.10 167373.00 812478.00 235329.30 680677.80 288012.60 325892.60 219991.20 1160912.00 7199900.00 185471.90 1190248.00 618593.20 712576.20 613607.30 196346.70 273885.60 2561386.00 239318.80 260229.70 658344.90 347497.90 1067160.00 242477.00 127994.00 590961.00 508725.40 131833.10 1416973.00 414822.30 1043226.00 2372114.00 673968.70 427785.20 1147156.00 1035525.00 563983.60 542276.60 824115.20 1156495.00 295901.80 2926871.00 1771135.00 2294636.00 215200.20 348769.80 1035359.00 1385965.00 706938.10 460360.50 584142.90 683379.60 560527.60 595270.50 164030.30 1288456.00 1927334.00 1006820.00 1014960.00 4758733.00 1507024.00 411639.00 1008651.00 978590.90 287770.80 651905.20 247128.70 343263.90 308947.30 1679520.00 807817.60 Quinolinic acid 16851.92 18453.76 9480.52 41246.69 21495.51 32069.23 21537.83 42383.89 3611.24 20663.08 25093.78 NA 16394.33 47918.34 41970.92 23262.79 19371.30 21710.81 6856.33 38737.39 29063.63 93978.04 31400.08 23273.47 39925.53 16856.76 22591.16 22435.18 61238.25 26099.43 23423.53 21123.91 54845.03 25923.69 23835.39 17274.70 15734.01 20234.27 32709.38 22615.97 11773.62 20276.23 31487.13 21157.15 26724.68 15907.60 36238.13 42585.78 25101.65 31717.99 84838.35 108406.70 53205.95 54078.39 71206.25 39046.52 69525.41 42513.83 66732.83 49362.91 49939.81 58731.88 45258.88 10806.42 46760.02 23305.35 71910.50 58129.88 84848.07 28755.63 24694.15 55035.75 114670.60 16226.67 64466.50 27054.44 65132.68 98420.73 46500.68 75028.27 49737.09 95850.04 44384.70 26069.94 38120.30 58721.25 25278.54 24171.70 67393.41 48390.22 37881.99 54807.61 27069.18 19903.65 92103.79 57278.58 43820.95 39394.89 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID HMDB ID PubChem ID quantitated m/z Rtmed L-Alanine C00041 90.05525 1.172497 L-arginine C00062 175.1182 1.131099 L-asparagine C00152 133.0603 1.208767 L-Aspartate C00049 134.0442 1.210024 L-cysteine C00097 122.0267 1.178241 L-glutamate C00025 148.0596 1.177738 L-glutamine C00064 147.0759 1.190049 L-histidine C00135 156.0762 1.076767 L-leucine C00123 132.1015 1.198759 L-lysine C00047 147.1122 1.057103 L-methionine C00073 150.0576 1.19574 L-phenylalanine C00079 166.0857 1.202894 L-proline C00148 116.0704 1.186393 L-serine C00065 106.0498 1.205352 L-threonine C00188 120.0654 1.174713 L-tryptophan C00078 205.0962 1.209776 L-tyrosine C00082 182.0803 0.8328939 L-valine C00183 118.086 1.19413 L-cystine C00491 241.0295 1.20877 Adenine C00147 136.0614 1.520419 Uracil C00106 113.0343 1.514714 Inosine C00294 269.0866 1.198923 Hypoxanthine C00262 137.0451 1.196344 Xanthine C00385 153.0401 1.514396 Allantoate C00499 177.0603 1.126862 Pyridoxal C00250 168.0627 1.201758 Pyridoxamine phosphate C00647 249.06 1.269841 5-Oxoproline C01879 130.0496 1.203804 Cys-Gly C01419 179.0476 1.191016 gamma-L-Glutamyl-D-alanine C03738 219.0969 1.195941 (5-L-Glutamyl)-L-glutamine C05283 276.1174 1.180897 L-Homocysteine C00155 136.042 1.194834 Dimethylglycine C01026 104.0706 1.183175 Sarcosine C00213 90.05527 1.172497 Ornithine C00077 133.0967 1.056568 L-Citrulline C00327 176.1022 1.17572 5-Guanidino-2-oxopentanoate C03771 174.0869 1.192489 Creatine C00300 132.0762 1.182571 Creatinine C00791 114.0661 1.178141 4-Acetamidobutanoate C02946 146.0807 1.187697 N-Acetylornithine C00437 175.1072 1.192925 trans-4-Hydroxy-L-proline C01157 132.0653 1.181563 Taurine C00245 126.0215 1.217114 L-Methionine S-oxide C02989 166.0527 1.507652 5-Hydroxyindoleacetate C05635 192.0645 1.20381 3-Methyleneoxindole C02796 146.0595 1.20998 Indole C00463 118.0651 1.692711 Indole-3-acetaldehyde C00637 160.0751 1.209203 Indole-3-acetate C00954 176.0702 1.873623 kynurenine C00328 209.0912 1.201079 Picolinic acid C10164 124.0402 0.5588402 g-Oxalo-crotonate C03453 159.0272 1.194332 L-Adrenaline C00788 184.0937 1.167146 Sphingosine 1-phosphate C06124 380.2541 2.132608 Acetylcholine C01996 146.117 1.1879 Choline C00114 105.1133 1.166843 L-Carnitine C00318 163.1187 0.7082207 Hydroxybutyrylcarnitine HMDB13127 248.1467 1.716663 Tiglylcarnitine HMDB02366 244.1538 1.710118 hexanoyl-L-carnitine HMDB00756 260.1851 1.76589 octenoyl-l-carnitine 70679121 286.2006 1.802437 O-Decanoyl-L-carnitine HMDB00651 316.2469 1.935037 O-Decenoyl-L-carnitine 57357170 314.231 1.891939 O-dodecenoyl-carnitine HMDB13326 342.2622 1.986728 Isovalerylcarnitine HMDB00688 246.1694 1.725164 Hexanoic acid C01585 117.0909 1.688335 Serotonin C00780 177.1016 1.515249 Anthranilate C00108 138.0545 1.184177 Quinolinic acid C03722 168.0292 1.217425 METABOLITES_END #END