#METABOLOMICS WORKBENCH uchicagomito_20250813_093811 DATATRACK_ID:6279 STUDY_ID:ST004125 ANALYSIS_ID:AN006838 PROJECT_ID:PR002593 VERSION 1 CREATED_ON 09-03-2025 #PROJECT PR:PROJECT_TITLE Glycerol-3-phosphate activates ChREBP, FGF21 transcription and lipogenesis 2 in PR:PROJECT_TITLE Citrin Deficiency PR:PROJECT_SUMMARY Citrin Deficiency (CD) is caused by inactivation of SLC25A13, a mitochondrial PR:PROJECT_SUMMARY membrane protein required to move electrons from cytosolic NADH to the PR:PROJECT_SUMMARY mitochondrial matrix in hepatocytes. People with CD do not like sweets. We PR:PROJECT_SUMMARY discovered that SLC25A13 loss causes accumulation of glycerol-3-phosphate (G3P), PR:PROJECT_SUMMARY which activates carbohydrate response element binding protein (ChREBP) to PR:PROJECT_SUMMARY transcribe FGF21, which acts in the brain to restrain intake of sweets and PR:PROJECT_SUMMARY alcohol, and to transcribe key genes driving lipogenesis. Mouse and human data PR:PROJECT_SUMMARY establish G3P-ChREBP as a new mechanistic component of the Randle Cycle that PR:PROJECT_SUMMARY contributes to metabolic dysfunction-associated steatotic liver disease (MASLD) PR:PROJECT_SUMMARY and forms part of a system that communicates metabolic states from liver to PR:PROJECT_SUMMARY brain in a manner that alters food and alcohol choices. The data provide a PR:PROJECT_SUMMARY framework for understanding FGF21 induction in varied conditions, suggest ways PR:PROJECT_SUMMARY to develop FGF21-inducing drugs, and drug candidates for lean MASLD and support PR:PROJECT_SUMMARY of urea cycle function in CD. PR:INSTITUTE University of Chicago PR:LABORATORY UCCC-Metabolomics Platform PR:LAST_NAME Shah PR:FIRST_NAME Hardik PR:ADDRESS 900 E 57th street, Chicago IL 60637. USA. PR:EMAIL hardikshah@uchicago.edu PR:PHONE 7738348830 PR:DOI http://dx.doi.org/10.21228/M8GG2T #STUDY ST:STUDY_TITLE Metabolite profiling in the glycerol kinase (GK), GPD1 and GAPDH genes into the ST:STUDY_TITLE reconstituted ChREBPα-MLX HEK293T system alongside green fluorescent protein ST:STUDY_TITLE (GFP). ST:STUDY_SUMMARY To distinguish between potential ChREBP-activating ligands, we introduced ST:STUDY_SUMMARY glycerol kinase (GK), GPD1 and GAPDH genes into the reconstituted ChREBP MLX ST:STUDY_SUMMARY HEK293T system alongside green fluorescent protein (GFP).Relative quantification ST:STUDY_SUMMARY of 137 metabolites showed that in these cells, GPD1 strongly depressed levels of ST:STUDY_SUMMARY GA3P and DHAP, while elevating G3P. ST:INSTITUTE University of Chicago ST:LAST_NAME Shah ST:FIRST_NAME Hardik ST:ADDRESS 900 E 57th street, Chicago IL 60637. USA. ST:EMAIL hardikshah@uchicago.edu ST:PHONE 7738348830 ST:SUBMIT_DATE 2025-08-13 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - GAPDH_10 Sample source:HEK293T | Genotype:GAPDH RAW_FILE_NAME(Raw file name)=GAPDH_10.mzML SUBJECT_SAMPLE_FACTORS - GAPDH_11 Sample source:HEK293T | Genotype:GAPDH RAW_FILE_NAME(Raw file name)=GAPDH_11.mzML SUBJECT_SAMPLE_FACTORS - GAPDH_12 Sample source:HEK293T | Genotype:GAPDH RAW_FILE_NAME(Raw file name)=GAPDH_12.mzML SUBJECT_SAMPLE_FACTORS - GPD1_07 Sample source:HEK293T | Genotype:Genotype RAW_FILE_NAME(Raw file name)=GPD1_07.mzML SUBJECT_SAMPLE_FACTORS - GPD1_08 Sample source:HEK293T | Genotype:Genotype RAW_FILE_NAME(Raw file name)=GPD1_08.mzML SUBJECT_SAMPLE_FACTORS - GPD1_09 Sample source:HEK293T | Genotype:Genotype RAW_FILE_NAME(Raw file name)=GPD1_09.mzML SUBJECT_SAMPLE_FACTORS - GFP_01 Sample source:HEK293T | Genotype:GFP RAW_FILE_NAME(Raw file name)=GFP_01.mzML SUBJECT_SAMPLE_FACTORS - GFP_02 Sample source:HEK293T | Genotype:GFP RAW_FILE_NAME(Raw file name)=GFP_02.mzML SUBJECT_SAMPLE_FACTORS - GFP_03 Sample source:HEK293T | Genotype:GFP RAW_FILE_NAME(Raw file name)=GFP_03.mzML SUBJECT_SAMPLE_FACTORS - GK_04 Sample source:HEK293T | Genotype:GK RAW_FILE_NAME(Raw file name)=GK_04.mzML SUBJECT_SAMPLE_FACTORS - GK_05 Sample source:HEK293T | Genotype:GK RAW_FILE_NAME(Raw file name)=GK_05.mzML SUBJECT_SAMPLE_FACTORS - GK_06 Sample source:HEK293T | Genotype:GK RAW_FILE_NAME(Raw file name)=GK_06.mzML #COLLECTION CO:COLLECTION_SUMMARY 48 hours after transfection with the specified plasmid, cells were washed with CO:COLLECTION_SUMMARY room-temperature PBS, immediately quenched with dry-ice-cold 80% methanol CO:SAMPLE_TYPE Human embryonic kidney cells CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Cells were washed with room-temperature PBS, immediately quenched with SP:SAMPLEPREP_SUMMARY dry-ice-cold 80% methanol.Samples were centrifuged at 20,000 g for 20 minutes at SP:SAMPLEPREP_SUMMARY 4°C, the supernatant was dried down on a Genvevac EZ-2 4.0 elite evaporator, SP:SAMPLEPREP_SUMMARY and the samples were resuspended in 100 µL of 60/40 acetonitrile-water. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The chromatography separation was performed using Thermo Scientific Vanquish CH:CHROMATOGRAPHY_SUMMARY Horizon UHPLC system and iHILIC-(P) Classic (2.1 x 150 mm, 5 µm; part # CH:CHROMATOGRAPHY_SUMMARY 160.152.0520; HILICON AB) column. The mobile phase A(MPA) was 20 mM ammonium CH:CHROMATOGRAPHY_SUMMARY bicarbonate at pH 9.6, adjusted by ammonium hydroxide addition and MPB was CH:CHROMATOGRAPHY_SUMMARY acetonitrile. The column temperature, injection volume, and the flow rate were CH:CHROMATOGRAPHY_SUMMARY 40°C, 2 µL, and 0.2 mL/minute, respectively. The chromatographic gradient was CH:CHROMATOGRAPHY_SUMMARY 0 minutes: 85% B, 0.5 minutes: 85% B, 18 minutes: 20% B, 20 minutes: 20% B, 20.5 CH:CHROMATOGRAPHY_SUMMARY minutes: 85% B and 28 minutes: 85% B. CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME HILICON iHILIC-(P) Classic (150 x 2.1 mm, 5 µm) CH:COLUMN_TEMPERATURE 40°C CH:FLOW_GRADIENT The chromatographic gradient was 0 minutes: 85% B, 0.5 minutes: 85% B, 18 CH:FLOW_GRADIENT minutes: 20% B, 20 minutes: 20% B, 20.5 minutes: 85% B and 28 minutes: 85% B CH:FLOW_RATE 0.2 mL/min CH:SOLVENT_A 100% Water; 20 mM ammonium bicarbonate; ammonium hydroxide 0.2% CH:SOLVENT_B 100% Acetonitrile CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Scientific IQ-X tribrid MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS The high-resolution Orbitrap IQ-X Tribrid mass spectrometer (Thermo Scientific) MS:MS_COMMENTS with a H-ESI probe operating in switch polarity was used to detect and quantify MS:MS_COMMENTS the metabolite levels. MS parameters were as follows: Acquisition range of MS:MS_COMMENTS 70-1000 m/z at 60K resolution, spray voltage:3600V for positive ionization and MS:MS_COMMENTS 2800 for negative ionization modes, sheath gas: 35, auxiliary gas: 5, sweep gas: MS:MS_COMMENTS 1, ion transfer tube temperature: 250°C, vaporizer temperature: 350°C, AGC MS:MS_COMMENTS target: 100%, and a maximum injection time of 118 ms. AcquireX workflow was used MS:MS_COMMENTS to collect the MS/MS data in negative and positive separately using the assisted MS:MS_COMMENTS HCD collision energy 20,35,50,75,100 as well as targeted MS/MS with a defined MS:MS_COMMENTS retention time window for the in-house retention time database. Data acquisition MS:MS_COMMENTS was done using the Xcalibur software (Thermo Scientific) and data analysis was MS:MS_COMMENTS performed using Compound Discoverer 3.3 (± 5 ppm) & Tracefinder 5.1 software MS:MS_COMMENTS (Thermo Scientific). Metabolite identification was done by matching the MS:MS_COMMENTS retention time and MS/MS fragmentation to the in-house database generated using MS:MS_COMMENTS the commercially available reference standards. In the data table, the MS:MS_COMMENTS “RT+MS/MS” indicates the matching retention time & MS/MS, “RT”-indicates MS:MS_COMMENTS the only matching retention time and doesn’t have MS/MS while the MS/MS is for MS:MS_COMMENTS carnitine species identified based on the 85.0281 fragment. MS:ION_MODE UNSPECIFIED #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS A.U. MS_METABOLITE_DATA_START Samples GAPDH_10 GAPDH_11 GAPDH_12 GPD1_07 GPD1_08 GPD1_09 GFP_01 GFP_02 GFP_03 GK_04 GK_05 GK_06 Factors Sample source:HEK293T | Genotype:GAPDH Sample source:HEK293T | Genotype:GAPDH Sample source:HEK293T | Genotype:GAPDH Sample source:HEK293T | Genotype:Genotype Sample source:HEK293T | Genotype:Genotype Sample source:HEK293T | Genotype:Genotype Sample source:HEK293T | Genotype:GFP Sample source:HEK293T | Genotype:GFP Sample source:HEK293T | Genotype:GFP Sample source:HEK293T | Genotype:GK Sample source:HEK293T | Genotype:GK Sample source:HEK293T | Genotype:GK 2-Hydroxy-4-(Methylthio)Butanoate 374138.3361 361360.8273 349950.1354 276929.7974 207659.4412 287408.5008 394242.8076 371281.1641 397987.2142 394215.2343 397175.4568 352412.6077 2-hydroxyglutarate 7262431.5280 11015477.6400 8248606.5570 6856509.5210 8445027.8060 8627559.7950 8039979.3660 6716391.7370 10204212.5300 8697551.3950 5773892.5670 8429424.7390 3-Hydroxymethylglutarate 43782073.6400 33389704.1300 40187566.9600 32910633.3700 39463709.7200 40596113.2200 41521947.1000 31306698.6100 44326690.2000 47162565.0000 32715736.0600 48253620.3500 3-Methyl-2-Oxovalerate/Ketoleucine 283441188.6000 261846405.0000 269679575.9000 380099655.5000 282887882.1000 362547112.9000 301993895.6000 278153136.3000 258094441.5000 241546805.5000 265797115.0000 237371281.0000 3-Sulfinoalanine 4357008.6150 3771050.7270 5982452.8890 4855339.1200 5804897.1010 6353244.4570 5978197.6400 4340099.3980 5727266.5300 4889921.3820 4273744.4000 6224347.2260 4-Acetamidobutanoate 13978534.0000 10302552.0000 18796492.0000 24380866.0000 17837054.0000 10968902.0000 17231202.0000 20113008.0000 12143619.0000 17656998.0000 14471334.0000 13420877.0000 4-Imidazoleacetate 9078832.5050 8419801.1610 12266302.1200 6924264.4440 11440054.6000 12248664.7200 10862500.6200 4861390.2180 8051893.8500 7894115.2200 4822754.2170 10731047.7800 5-Methylcytidine 1517050.7770 1400475.7790 1745876.5430 2441544.2320 2602720.7450 2100376.5110 1846775.0980 1635054.1100 1365745.3640 2031856.2020 1417737.4300 1949098.1730 6-Phosphogluconate 1058632.4580 1187716.9930 1089323.2800 1012931.5850 1292259.2560 1310948.7590 970040.2532 926481.4724 875780.4648 976070.1362 1169094.3640 928805.4376 Acetylcarnitine 1865753796.0000 1881668374.0000 2042975850.0000 2842497205.0000 3003397383.0000 2760352830.0000 2613361902.0000 2048646045.0000 2213805738.0000 2127562110.0000 1884922141.0000 2447062596.0000 Acetyl-CoA 1131011.2400 702478.1720 1366854.6940 1208497.3430 1149101.3290 1884972.5560 1323260.2270 624253.3122 895407.0121 1011254.7360 842817.5738 1114143.1230 Acetylserine 949707776.0000 966778560.0000 1141006848.0000 1039622592.0000 1144969216.0000 1110147840.0000 1244043648.0000 1043347840.0000 1017313920.0000 1177550208.0000 1069807360.0000 1295458048.0000 Adenine 158960528.0000 162714672.0000 203243952.0000 147877872.0000 201242736.0000 130407736.0000 157741584.0000 207424048.0000 161944320.0000 198872592.0000 201805728.0000 199931104.0000 Adenosine 35907748.0000 39873156.0000 42657596.0000 36676836.0000 49466700.0000 43978276.0000 44617912.0000 43332052.0000 32081902.0000 46056080.0000 47227732.0000 46298900.0000 Adenosine 5^-Diphosphate 22568264.7400 33613398.6000 25427362.0700 26789193.6100 28764255.0700 32007387.2500 41320203.4300 21711370.5600 35187989.1000 29189742.0800 28330335.2800 33411315.1600 Adenosine Diphosphate Ribose 247774.4830 368009.9659 330795.3792 286918.2840 395899.6817 437981.6966 191597.9138 158449.4404 286341.0846 257070.5492 168038.5048 252341.1293 Adenosine monophosphate/Deoxyguanosine monophosphate 19975300.0000 21239430.0000 25703710.0000 24618034.0000 28770900.0000 26306682.0000 40376072.0000 26579698.0000 36017224.0000 29099082.0000 23813840.0000 33160052.0000 Alanine 2070028544.0000 1453948288.0000 1900505088.0000 2481327360.0000 2695023104.0000 2934773248.0000 2142999808.0000 1803934848.0000 2112884224.0000 2037029376.0000 1770787712.0000 2068508928.0000 Allantoin 13424116.5700 9698632.6470 11763313.2800 13670207.5100 16248874.1700 13100218.2700 12875999.4700 11009405.2800 11591966.6300 15042987.6400 11510396.7500 14504722.9500 alpha-Ketoglutarate 112320784.0000 160361280.0000 116969888.0000 242743776.0000 286537088.0000 289118432.0000 100109368.0000 93415832.0000 140606336.0000 131694440.0000 130347528.0000 141328080.0000 Aminoadipate 2951550.0410 2524520.7040 2401167.2290 3015217.2730 2549527.0660 2206034.8840 1421003.7560 1243668.5440 2049967.7040 2146044.1090 1100673.7440 1619736.0300 Arginine 12165448.3200 12257471.3200 12024132.2100 15297833.6500 8292736.9660 9711996.1010 14869548.7200 14846458.9900 14166866.5900 10653415.3100 15111226.9700 9241165.4060 Asparagine 43237721.3100 25825515.3000 42395488.2800 58451004.4300 63303003.3400 66384294.5900 55907417.3300 38509229.9000 58943001.0300 60974246.0200 44845409.4800 56139782.9300 Aspartate 68574520.0000 67723344.0000 70843448.0000 82621992.0000 102189912.0000 99371400.0000 70020896.0000 49967328.0000 85568512.0000 79137152.0000 51660880.0000 82040336.0000 Azelate 1292533.2720 1024709.5220 1318549.7330 1480403.9140 1921155.8370 2055576.0000 1984216.7860 1620575.4870 1657853.9420 1813547.9950 1308480.0300 1632030.9200 Betaine 5096702464.0000 4783245824.0000 5902394368.0000 5478066176.0000 5938578944.0000 5288687104.0000 6413072896.0000 4983081472.0000 5763874304.0000 6081686528.0000 5509164544.0000 6332589056.0000 C14:0-Carnitine 3637518.6080 3008917.6140 3697934.1370 3560416.0470 3371763.9480 3508744.2730 4290664.1540 3923820.0900 3131186.1450 2957463.8490 3526725.0990 2970337.1570 C14:1 Carnitine 833107.8436 617509.6510 671207.3282 776727.5387 818786.4443 729290.6872 698499.4779 702288.7159 688413.2208 556115.3312 708758.0423 505785.6183 C16:1 Carnitine 725124.8283 638727.0462 612845.6309 748918.6318 646684.8083 617759.3250 817579.1940 765803.9860 667879.7853 454818.2538 671169.5843 441852.7218 C18:0-Carnitine 707178.3590 709477.7329 672343.8311 651523.1119 625527.2105 659226.6423 730248.0480 801433.7729 750238.0317 548736.2879 611446.1934 629534.9757 C5:0 Carnitine 625963546.5000 620404938.0000 684746405.9000 573755042.6000 631158997.7000 562125743.7000 747750717.7000 682987756.0000 618473504.7000 553994458.6000 586680573.9000 585432508.6000 C5:0-OH Carnitine_01 91133784.0000 96563392.0000 124797928.0000 117303560.0000 137844176.0000 127078304.0000 148432544.0000 110703816.0000 118045336.0000 119557936.0000 105827992.0000 131685952.0000 C5:1 Carnitine 91551336.0000 103794272.0000 109948984.0000 89849232.0000 106579968.0000 100594640.0000 129426192.0000 127685352.0000 105898560.0000 95826240.0000 102686120.0000 103637368.0000 C6:0 Carnitine 103285896.0000 93583032.0000 113097080.0000 123448128.0000 122368848.0000 123994792.0000 130868072.0000 126031368.0000 111103000.0000 98196328.0000 117659920.0000 104391672.0000 Carnosine 352181.1153 484685.2099 410474.7586 269705.2541 265858.7599 313306.1253 420357.0309 294001.9146 491814.0074 425995.7194 263032.1400 424027.8952 Choline 2477430784.0000 2361125376.0000 2403890432.0000 1661066112.0000 2022022016.0000 2013540608.0000 2459289600.0000 2448041728.0000 2490085376.0000 2646075648.0000 2177478400.0000 2301912832.0000 Citrulline 733097.9001 1011113.0320 932177.6820 777543.9091 894583.8993 993374.1433 1070828.4570 759338.6645 1110934.4880 946086.1880 741505.5440 1016132.4730 Coenzyme A 7550786.0000 8491786.0000 392054.0000 5584332.0000 6347512.0000 7778131.0000 6712139.0000 5166241.0000 8362660.0000 7254504.0000 4624584.0000 8488375.0000 Creatine 16982160384.0000 11387498496.0000 15483553792.0000 14160607232.0000 16326269952.0000 16034749440.0000 15204674560.0000 13646825472.0000 17045414912.0000 17047847936.0000 14635014144.0000 16367517696.0000 Creatinine 455377783.7000 413695718.4000 471374002.9000 567972622.6000 540380732.4000 441178889.3000 433026006.4000 461081451.6000 389435655.1000 486547077.9000 429941330.1000 433153116.6000 Cystathionine 40652151.6100 57513221.0600 52151061.4100 58113750.6000 70643221.7400 87012262.3500 97723825.2700 78597164.5400 82858998.6000 55440111.2800 61943613.1100 70171940.7000 Cysteate 36863.5551 71410.3026 100641.6172 76396.2702 76973.1010 114226.3719 114148.7295 78796.7241 82098.9581 60100.5932 84596.7543 69793.3917 Cysteinylglycine 23327516.6300 13412340.4900 872183.0149 24981091.5100 26564804.8800 26259789.4900 24181444.7800 17057097.7800 25248132.4900 24805275.2400 17086633.4200 24730449.7200 Cytidine 10423471.3900 11278427.9900 13926375.5800 16232986.8300 18549664.9400 15538780.6000 13702884.5000 11692168.9800 13204773.7800 18614119.7100 15559705.1000 18410715.1700 Cytidine 5^-triphosphate 5692669.5170 6175887.9090 4973108.0260 6896835.9970 6355578.0010 6583510.7890 6093800.3480 6108509.4150 5511310.5570 4967072.2810 5742063.9310 5296113.8060 Cytidine Diphosphate 1567142.7170 1682342.7220 1379537.5190 1456445.5480 1613868.3130 1733893.1740 1944929.1400 1353713.3760 1648369.8820 1357092.1830 1631502.4660 1491173.6980 Cytosine 69721522.5300 76394790.2600 93053888.7300 105007403.0000 115391586.0000 82732779.9500 99627009.5200 84454772.5900 79307278.4500 99743354.7900 83719283.9100 100658355.5000 Deoxycytidine triphosphate 237504.4825 250934.8611 262862.0090 124248.6722 163429.6188 170852.0180 293621.2054 263416.2530 229555.5625 210078.2771 232054.0306 233777.7089 Deoxyuridine-Monophosphate 144053.4464 117270.9397 124468.4465 159167.7151 181735.3087 247168.8110 232663.5984 187081.1116 174227.3941 145594.3027 117589.4099 235779.0839 Dihydrobiopterin 7365761.0030 6993906.2200 7716215.1940 11448543.6200 14195386.7100 10203227.6200 8737767.0870 7529290.6640 7642034.7290 10381239.3500 6703560.9290 10310501.5200 Dihydroorotate 26615816.0000 31240738.0000 36141140.0000 36017180.0000 51792720.0000 41373572.0000 32785424.0000 23855348.0000 25843492.0000 36846820.0000 32898504.0000 44597484.0000 Dihydroxyacetone Phosphate(DHAP) 9615709.1800 18303184.4800 14919987.8600 6390577.3230 7570733.4230 9258830.4910 14703123.9300 9480052.5300 16032602.8500 16151469.3200 16086752.1500 18263367.2600 Fumarate 54677488.0000 90298888.0000 70342600.0000 82000144.0000 95360024.0000 101746352.0000 83148128.0000 40773512.0000 86528664.0000 71634632.0000 73781192.0000 78749264.0000 Gamma-Aminobutyrate 1506821376.0000 1867861632.0000 1673647744.0000 1673908736.0000 1919900928.0000 2133415424.0000 1609567360.0000 1127877376.0000 1944225664.0000 1891313792.0000 1219197184.0000 2046144256.0000 Glucosamine/Mannosamine 236484.5166 263856.4158 299093.9637 262729.1923 284800.4954 369446.6204 334535.7710 303699.5163 280569.7503 316029.6608 289322.5925 298578.7421 Glucose 6-Phosphate 7790815.2690 7968471.6400 7124519.2970 7879552.3240 8780375.3780 9806866.8730 8050475.1350 6025262.8120 7325464.7270 7388914.0650 6191241.8130 7846875.9910 Glutamate 1298084553.0000 736347359.2000 1268447663.0000 1445862248.0000 1987387409.0000 1822481553.0000 1227328639.0000 846345543.4000 1317237472.0000 1262421081.0000 833568943.6000 1128206025.0000 Glutamine 3968940617.0000 2169027322.0000 3661025669.0000 3468679006.0000 4352461865.0000 3973163502.0000 3145314370.0000 2339775917.0000 3592496068.0000 3639625251.0000 2281613719.0000 3009390828.0000 Glutathione oxidized 54324736.0000 62556576.0000 399985344.0000 44187732.0000 84310136.0000 65978884.0000 67097232.0000 60607508.0000 65146288.0000 51623604.0000 57160072.0000 54321652.0000 Glutathione Reduced 1237123484.0000 701442188.8000 44438933.3800 1266789609.0000 1400023689.0000 1461754533.0000 1310316062.0000 972339720.7000 1343438718.0000 1226284383.0000 902221186.2000 1256143806.0000 Glyceraldehyde 3-Phosphate 796992.6913 1553078.1840 1434467.7330 547960.3505 682659.8129 885913.8011 2416155.7910 1302294.9780 1604354.4050 1109582.5330 1443795.1440 1687742.4210 Glycerol 2331336.0000 2506618.0000 2458935.0000 8610022.0000 8988712.0000 9870917.0000 2885075.0000 2618130.0000 3009634.0000 591757.0000 375109.0000 432771.0000 Glycerol 3-phosphate 48528895.4000 78595762.9400 67751323.4700 224145815.0000 247325686.6000 263574890.7000 68631064.0700 52611708.0800 81389632.6300 103505399.8000 74929099.8900 117965814.1000 Glycine 15097746.0300 23109320.9700 23186664.9200 26937334.0100 32270223.4800 30431219.0100 29526140.1600 15882988.2000 30254496.1400 27963860.0200 18141978.3400 28242949.1500 Guanosine Diphosphate Mannose(GDP-mannose) 2541436.4930 2818432.8020 2637076.9360 2466304.2490 2863672.4950 3136180.9850 3320184.2290 3008836.4610 2745745.5190 2654378.1040 3108984.8730 2756744.8650 Guanosine Monophosphate 1259978.5690 1192134.2540 1155306.7530 953798.7969 1182558.6710 1253982.0560 1595091.2850 1103443.4630 1244839.8290 1273999.2040 1312667.1050 1308762.0490 Guanosine Triphosphate 9627506.7730 10138505.3900 7312341.9740 9170593.9170 8968311.4720 10069881.8700 11622391.6400 11038686.1100 9278466.6910 8758667.9910 11271914.1200 9649240.3280 Hippurate 5956625.6760 4921909.1780 5395379.7360 5198702.1350 4467380.5820 5359522.3030 5935233.8960 5569553.4100 4926448.1690 6557551.5890 6471311.9910 5125086.7720 Histidine 137735184.0000 117496096.0000 140516256.0000 144690352.0000 160780768.0000 199288656.0000 156466992.0000 110970600.0000 167817232.0000 153597152.0000 93858856.0000 161898720.0000 Hypotaurine 87382582.6700 68625902.2400 94966850.5800 97287358.9100 106871801.3000 98866570.5800 98865745.4300 80830096.8400 103036743.8000 102951326.4000 83231473.6100 98353184.0700 Hypoxanthine 29011364.0000 26012038.0000 29338988.0000 27587314.0000 28075824.0000 24388120.0000 28672720.0000 22940742.0000 20790224.0000 30338884.0000 29594856.0000 30375900.0000 Inosine 1754885.0000 2277580.0000 2212119.0000 2814453.0000 2814085.0000 1571736.0000 2948724.0000 1434555.0000 1183618.0000 2194675.0000 1974737.0000 2325506.0000 Inosine-Monophosphate 388926.0000 662028.0000 540535.0000 656215.0000 810173.0000 806364.0000 936131.0000 494246.0000 866004.0000 730473.0000 687677.0000 781974.0000 Isobutyrate/Butyrate/Acetoin 23108880.0000 18927498.0000 21183288.0000 20477076.0000 24406322.0000 23350836.0000 22104968.0000 20143850.0000 20030660.0000 17721028.0000 21874842.0000 17857040.0000 Isoleucine 5021211136.0000 4970590208.0000 5978975232.0000 6166145024.0000 6317122560.0000 6042757632.0000 6401156096.0000 5740852736.0000 5298636288.0000 6388357120.0000 5245082112.0000 6356381184.0000 Kynurenine 2875992.0430 2682887.3190 3519781.4250 3848178.7420 4625485.8240 3732889.8110 3783930.5300 3178306.0690 3027259.7210 3636576.3580 3124648.0790 3707770.2430 Lactate/Glyceraldehyde 7707358208.0000 7838675456.0000 7295908864.0000 7016988672.0000 7418104320.0000 7542175232.0000 7672134656.0000 7465593344.0000 7541873664.0000 7833367552.0000 7596514304.0000 7781147136.0000 Lactoylphenylalanine 30229049.3800 28766375.1300 28529509.0400 29195049.4100 26108470.4200 32054909.4300 35136293.4700 35476769.4000 30646873.8300 25677640.0500 33541028.1800 36626705.3500 Lactoyltyrosine 7147268.9740 6539623.9700 7749741.6780 6563306.6720 7099125.0440 7010147.4220 7324578.5770 7470453.4470 6467953.9760 7356399.5860 7702123.4330 6977226.4960 Lactoylvaline 32419427.2900 27694076.2800 31200626.9400 28255651.3700 18454386.0800 29668891.0900 36608767.1900 35582346.2200 33844777.1000 35395023.0000 36589723.1200 35817623.3300 Lysine 993624000.0000 1223905024.0000 946076608.0000 1473980544.0000 1016777664.0000 1414784640.0000 1592551296.0000 1490786944.0000 1334824064.0000 967332928.0000 1490032128.0000 1044195264.0000 Malate 74843774.1000 124719578.4000 94048936.2300 115937526.2000 132965766.5000 137667468.4000 116719701.4000 60964714.0500 115418883.2000 102715232.9000 100351492.1000 106577776.2000 Methionine 16371130.6200 15640390.2400 17507806.1800 19990928.0800 20814409.0000 17874901.8100 17412751.8700 15588445.3900 15904682.5700 19604389.2200 15643281.8300 17706003.1000 Methionine Sulfoxide 11509294.6000 10791642.6700 15906085.6600 10666019.5600 15407838.8800 11566210.4400 9849702.2650 9467890.6480 12666573.9800 11067258.3300 10296380.1300 15269863.2400 Methylthioadenosine 749120192.0000 590477184.0000 817780928.0000 761419648.0000 679145408.0000 654704960.0000 879894912.0000 907092608.0000 725754368.0000 713718208.0000 834708288.0000 674926080.0000 Myoinositol 31806773.7800 55973688.1800 50885567.7300 63165161.2500 73339991.5300 86525046.1200 86475659.1300 42203458.5400 75853541.1000 48968154.9700 48199213.9800 62373752.3300 N-Acetylalanine 55696968.0000 56666604.0000 62524048.0000 55550224.0000 66926088.0000 67731064.0000 54558124.0000 61976604.0000 52287992.0000 62018392.0000 56201860.0000 58812712.0000 N-Acetylaspartate 985592064.0000 1016774080.0000 910229376.0000 956982528.0000 1264934912.0000 1207360640.0000 967730112.0000 765197248.0000 1218029312.0000 1243127168.0000 815063680.0000 1218520448.0000 N-Acetylcysteine 84820544.0000 79628048.0000 5986621.0000 48980640.0000 48672572.0000 44916584.0000 128570664.0000 138461376.0000 130797968.0000 99752144.0000 120864352.0000 102731968.0000 N-Acetylglucosamine/N-Acetylgalactosamine 16874674.0000 18594614.0000 21222742.0000 24352184.0000 27345944.0000 25502964.0000 24851160.0000 19336726.0000 19582358.0000 23421510.0000 19726584.0000 26118706.0000 N-Acetylglutamate 75967973.5300 36258782.7900 48699191.8900 64238836.0300 82681669.5000 83643064.2100 55683420.6000 41825613.1600 66924290.8500 67114368.4700 45798711.7400 67859335.2400 N-Acetylglycine 5185086.7330 6612140.5740 8412144.8480 6205013.2350 8202237.3350 6431823.9600 8609711.8170 6610531.9210 7234053.3110 7537271.6100 7143326.6170 8553897.1590 N-Acetylserotonin 3896013.4070 3702356.4430 5020282.7070 4519833.5990 3957001.4310 4507463.1920 5092286.7440 5302532.7300 3572133.3170 3484844.3620 4087622.8750 4288180.7150 NADH 7288349.8750 6718173.7400 7353838.8310 10693992.3800 11094652.1800 10780977.0900 10668589.4500 7211833.5160 10466363.8600 9063307.0000 8106955.4370 11208199.5000 N-Formyl-L-Methionine 3797153.4270 3500745.1780 3530348.2870 3893830.9260 7292007.0570 4863057.6540 5061667.2230 5218540.0690 4367378.4270 3855324.4230 4535044.7060 3945476.8260 N_N-Dimethylarginine 133848833.8000 163725572.8000 165125999.2000 196132266.0000 144475669.2000 185601070.9000 214700589.7000 204995687.6000 175193756.4000 125991694.2000 176557595.0000 147752990.4000 Ornithine 1481402.9020 1265937.9310 955786.3253 1587867.7680 1081612.7500 1346386.8530 1799514.7560 1714355.1370 1704427.2670 1357738.9440 1652790.5550 1143247.2850 Orotate 815271.6891 806763.3585 874217.2483 1004814.7270 1222314.8960 818311.7768 984970.7155 927621.7018 664316.9825 1183499.0150 1019112.5130 1106354.8590 O-Succinyl-Homoserine 27241780.0100 21190962.2300 27272501.4100 28872103.1200 36618008.0900 42038630.9100 28687762.2100 22956018.8600 31106662.1400 26778073.2000 20586752.7300 32364007.8700 Oxoproline (Pyroglutamate) 1988397824.0000 2259889664.0000 2289927424.0000 2075315328.0000 2144590080.0000 2578559488.0000 2441761280.0000 2174055680.0000 2432658944.0000 2151268864.0000 1986723200.0000 2187152640.0000 Pantothenate 742627648.0000 688582912.0000 783725184.0000 720358016.0000 782173312.0000 749731840.0000 852051136.0000 825532224.0000 749206848.0000 781559936.0000 829003648.0000 776817472.0000 Phenylalanine 91885749.8900 92267681.6800 96342378.9500 102974417.3000 113156480.3000 102635361.4000 108541310.4000 97699358.8900 99607064.8100 103526155.8000 95854969.2300 105286346.8000 Phosphocreatine 52549054.0200 63899151.1600 52757991.6900 55878650.2300 64821458.7900 67473758.8000 51666879.3000 37134156.9200 65647083.2300 59351185.3600 51120668.6600 63393783.8100 Phosphoenolpyruvate (PEP) 610408.4141 609183.2149 1212344.2340 756332.5274 851623.2284 877485.6872 656220.3689 633912.7720 597769.7581 521859.6063 675526.2952 596075.8701 Phosphonoacetate 311190.0000 346606.0000 334184.0000 273750.0000 254107.0000 291999.0000 328892.0000 217585.0000 386143.0000 352881.0000 419583.0000 357907.0000 Phosphoribosyl Pyrophosphate 504696.7954 676433.0448 526895.8663 586055.0272 732737.7604 893151.5149 759331.7295 711553.4126 618305.3131 521951.9601 810886.6505 640630.8570 Phosphorylcholine 14752232.1200 22024887.5700 19208239.7700 19753576.0800 21027306.6300 22027701.6700 20933373.3700 15136864.0900 23770466.2700 19589940.5200 13420947.5100 20671326.7900 Pipecolate 23324930.1300 17808922.3100 23429663.3500 27488628.7500 32324822.2100 27018554.9600 22785486.7500 18909831.0500 19315452.5000 22190576.1700 16370686.9100 23266325.9400 Pyridoxal 235518528.0000 204193824.0000 334810528.0000 246799664.0000 241476688.0000 241907504.0000 218787664.0000 238013184.0000 210560272.0000 264571360.0000 249555904.0000 202661424.0000 Pyruvate 37457760.0000 40885348.0000 33045160.0000 300366080.0000 259182304.0000 292455648.0000 36438736.0000 20862846.0000 26470376.0000 33766756.0000 27428290.0000 31039884.0000 Riboflavin 3633136.1490 3131364.4320 3702844.7670 3350168.6600 3636945.7950 3151317.0860 3739155.1540 3850154.3340 2805673.0010 4381491.0210 4025274.7160 3647276.4180 Ribose 5-phosphate 836179.5900 1521681.4760 1103970.9780 968921.9711 1099305.1450 1202641.1110 1733196.4690 1025012.8040 1509053.2940 1234888.9700 1213282.2130 1555895.8190 S-Adenosylhomocysteine 544972.1257 506677.3493 654911.0146 516055.8052 661478.5646 586346.3535 760069.5829 630838.1145 800470.0985 489447.2541 521827.0285 705272.5624 S-Adenosylmethionine 136408032.0000 225900640.0000 197790000.0000 197056256.0000 234533248.0000 276964704.0000 369710656.0000 250191808.0000 306056352.0000 257214416.0000 214880352.0000 232551664.0000 sedoheptulose 1_7-bisphosphate 1846033.1940 2167821.5020 1988545.3790 1357278.9270 1327624.3540 1628385.7230 2677674.4860 2167054.2750 1974128.3760 1816386.9820 2274883.4590 1982898.0610 Serine 16726100.0000 20022182.0000 16819110.0000 21689546.0000 21575638.0000 20415456.0000 16861790.0000 12463614.0000 21869630.0000 22856480.0000 10392525.0000 18502324.0000 S-Lactoylglutathione 2622323.8650 1763290.2780 2176917.3010 3106891.0220 2702407.8650 2800162.8680 2715927.1290 2590319.3740 2010186.1130 4578027.7470 3540784.5570 3427691.0230 Suberate 656845.0009 658126.0934 702293.9377 719978.6999 927399.4228 820392.3904 825631.6586 756096.6794 563456.1300 1008712.3670 659078.2602 752604.6884 Succinate 7346498.5800 10100476.9800 9197204.6550 9921816.5770 12281371.5900 11312863.9200 7167933.7210 7525586.2490 10058410.2000 9958748.4810 7114754.4730 7814663.9550 Tartrate 6369083.0000 7478206.0000 4537138.0000 5368539.0000 4195399.0000 5021087.0000 4830602.0000 4626719.0000 5031514.0000 7110105.0000 5157549.0000 4275519.0000 Threitol/Erythritol 2260574.2340 2751691.0130 2452014.2710 2288100.9720 2880872.5530 3061343.8630 2930087.1800 2625778.3470 2886335.1590 2938945.1080 2737286.7420 2731283.5460 Thymidine 780568.8746 659405.4321 742188.3124 850946.7065 899313.6747 773908.8717 652545.2368 674149.7710 649492.4260 929706.2967 943185.9411 742775.1961 Thymidine-Monophosphate 558388.0844 490963.3793 562500.1340 649619.4547 740416.6164 704514.2909 754767.5599 562660.0616 777491.4061 665505.5130 586006.1405 752086.5914 Trans-hydroxyproline/Cis-hydroxyproline 202153039.7000 167984485.8000 202057161.7000 213809426.5000 252844707.6000 258894291.4000 225358222.3000 174624259.0000 246973410.2000 204417106.8000 171406954.6000 210203561.0000 Trigonelline 13063496.7800 14384788.9500 18468361.4600 16764743.0200 18434392.3100 18182836.1900 19067029.9700 15586995.7100 15800251.8500 17874468.6700 15517614.4400 19321112.4100 Tryptophan 217296820.0000 216288852.9000 272755208.7000 287607433.0000 319437542.2000 282488678.4000 287069113.1000 252838692.8000 254305703.9000 303466303.3000 245803249.2000 302846567.8000 Urate 29804152.0000 32973908.0000 53233848.0000 43921908.0000 51896716.0000 46811940.0000 59823664.0000 40932148.0000 27091930.0000 51057096.0000 35069776.0000 63930640.0000 Ureidosuccinic acid(Carbamoyl aspartate) 5192310.4340 6051296.8020 6030318.1110 5953118.6100 7223871.1010 7214026.5900 5112026.2630 4953877.4820 5317712.7220 4430171.9030 6039081.8180 6053430.2110 Uridine 5^-triphosphate 17650658.6100 18556250.7600 14593405.6000 16800616.4000 18313583.7700 19281313.2100 19544733.7500 19066265.3600 16130764.7100 14999517.6400 17810906.5000 17063818.5800 Uridine Diphosphate Glucuronic Acid 5247139.8730 5988047.4580 5574946.0330 4498416.7250 4316218.3710 5071602.2170 7979642.0870 6736309.9030 6125619.2610 4560286.5620 5771132.6970 5799863.4390 Uridine Diphosphate-N-Acetylglucosamine/Uridine Diphosphate-N-Acetylgalactosamine 561514944.0000 654862336.0000 528016512.0000 452804128.0000 571951616.0000 603201728.0000 453866816.0000 392013792.0000 718411904.0000 639055296.0000 573183744.0000 695264320.0000 Uridine Monophosphate 5276685.0000 7330124.0000 6170332.0000 5478345.0000 5736269.0000 5622687.0000 6636832.0000 4765628.0000 7700256.0000 7217319.0000 5607450.0000 6949568.0000 Urocanate 30308256.0000 17253440.0000 25721620.0000 16359552.0000 33917820.0000 105094696.0000 17761532.0000 11062405.0000 13453543.0000 20768678.0000 12300185.0000 14483061.0000 Xanthine 17060936.8500 19965108.2600 23937093.0500 21329141.8400 23616478.1500 25748632.6500 19921773.0300 17191261.6300 18551536.1200 19893337.2300 16961725.3700 21813948.9700 Xanthosine 413506.1367 359120.5240 403864.2925 527465.1990 679507.5350 574568.9777 468171.6073 355867.6659 410773.0562 560230.0506 412642.1266 517386.8274 Xylitol/Ribitol/Arabitol 1228022.6440 1371759.8860 1499866.8750 1126848.7980 1234795.8460 1273057.2710 1662666.9730 1392104.1120 1550872.7840 1501838.3400 1622779.9500 1593922.6520 Xylose/Arabinose/Lyxose_02 9686735.0000 11031506.0000 17618732.0000 14931100.0000 19752254.0000 16856228.0000 21252274.0000 12801042.0000 8841161.0000 18525774.0000 13402058.0000 22790116.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 2-Hydroxy-4-(Methylthio)Butanoate 1.921 149.02772 2-hydroxyglutarate 8.168 147.02979 3-Hydroxymethylglutarate 7.361 161.04546 3-Methyl-2-Oxovalerate/Ketoleucine 1.618 129.05545 3-Sulfinoalanine 7.407 152.00227 4-Acetamidobutanoate 3.87 146.08131 4-Imidazoleacetate 6.057 127.0502 5-Methylcytidine 4.873 258.10885 6-Phosphogluconate 10.034 275.01715 Acetylcarnitine 5.187 204.12311 Acetyl-CoA 7.192 810.13353 Acetylserine 4.436 146.04567 Adenine 3.915 136.0619 Adenosine 3.819 268.10428 Adenosine 5'-Diphosphate 8.619 426.02171 Adenosine Diphosphate Ribose 8.214 558.06382 Adenosine monophosphate/Deoxyguanosine monophosphate 7.472 346.05559 Alanine 7.314 90.05504 Allantoin 6.21 157.03652 alpha-Ketoglutarate 8.252 145.01412 Aminoadipate 7.871 160.06141 Arginine 12.998 173.10408 Asparagine 7.593 133.06086 Aspartate 7.823 132.03019 Azelate 6.111 187.09739 Betaine 5.1 118.0863 C14:0-Carnitine 2.09 372.31142 C14:1 Carnitine 2.118 370.29586 C16:1 Carnitine 2.033 398.32725 C18:0-Carnitine 1.943 428.37416 C5:0 Carnitine 3.417 246.17007 C5:0-OH Carnitine_01 5.084 262.16512 C5:1 Carnitine 3.695 244.15461 C6:0 Carnitine 2.839 260.18573 Carnosine 8.12 225.0992 Choline 9.468 104.10703 Citrulline 8.194 174.08828 Coenzyme A 7.926 Creatine 7.397 132.07677 Creatinine 3.993 114.06627 Cystathionine 8.921 221.05974 Cysteate 8.76 167.99712 Cysteinylglycine 7.557 179.04869 Cytidine 5.581 244.09322 Cytidine 5'-triphosphate 10.487 481.97676 Cytidine Diphosphate 9.685 402.01053 Cytosine 4.758 112.05067 Deoxycytidine triphosphate 9.99 465.98168 Deoxyuridine-Monophosphate 7.324 307.03343 Dihydrobiopterin 6.022 240.10938 Dihydroorotate 5.596 157.02535 Dihydroxyacetone Phosphate(DHAP) 8.279 168.99066 Fumarate 8.62 115.00366 Gamma-Aminobutyrate 7.874 104.0707 Glucosamine/Mannosamine 5.085 178.07191 Glucose 6-Phosphate 9.355 259.02218 Glutamate 7.649 148.06052 Glutamine 7.633 147.07649 Glutathione oxidized 9.877 611.14385 Glutathione Reduced 7.562 308.09151 Glyceraldehyde 3-Phosphate 8.737 168.99061 Glycerol 3.999 91.03988 Glycerol 3-phosphate 8.117 171.00605 Glycine 7.901 76.03938 Guanosine Diphosphate Mannose(GDP-mannose) 10.169 604.06911 Guanosine Monophosphate 9.232 362.05044 Guanosine Triphosphate 10.945 521.98254 Hippurate 2.012 178.05086 Histidine 7.314 154.06216 Hypotaurine 7.464 110.02708 Hypoxanthine 4.195 137.04594 Inosine 5.04 Inosine-Monophosphate 8.566 347.03967 Isobutyrate/Butyrate/Acetoin 2.158 87.0451 Isoleucine 5.293 132.10193 Kynurenine 5.121 209.09222 Lactate/Glyceraldehyde 3.263 89.02419 Lactoylphenylalanine 1.754 236.09267 Lactoyltyrosine 2.801 252.08755 Lactoylvaline 1.95 188.09275 Lysine 12.604 147.11289 Malate 8.619 133.01409 Methionine 5.397 148.04358 Methionine Sulfoxide 6.621 166.05343 Methylthioadenosine 2.559 298.0973 Myoinositol 8.608 179.05593 N-Acetylalanine 2.811 130.05081 N-Acetylaspartate 7.824 174.04045 N-Acetylcysteine 2.217 162.02285 N-Acetylglucosamine/N-Acetylgalactosamine 5.396 222.09755 N-Acetylglutamate 7.529 188.05627 N-Acetylglycine 4.435 116.0353 N-Acetylserotonin 1.943 219.11304 NADH 7.35 664.11687 N-Formyl-L-Methionine 2.11 176.03857 N,N-Dimethylarginine 11.056 203.15046 Ornithine 11.503 131.08247 Orotate 3.997 155.0096 O-Succinyl-Homoserine 7.352 218.0669 Oxoproline (Pyroglutamate) 4.238 128.03502 Pantothenate 3.483 218.10309 Phenylalanine 4.512 164.07141 Phosphocreatine 8.362 210.02827 Phosphoenolpyruvate (PEP) 9.882 166.97498 Phosphonoacetate 8.561 138.98014 Phosphoribosyl Pyrophosphate 10.932 388.94413 Phosphorylcholine 8.034 182.05866 Pipecolate 5.967 130.08636 Pyridoxal 2.64 168.06574 Pyruvate 2.55 87.00863 Riboflavin 3.718 377.14631 Ribose 5-phosphate 8.677 229.01176 S-Adenosylhomocysteine 7.058 383.11379 S-Adenosylmethionine 8.909 399.14524 sedoheptulose 1,7-bisphosphate 10.648 368.99904 Serine 7.883 104.0353 S-Lactoylglutathione 6.952 380.11291 Suberate 6.44 173.08179 Succinate 8.118 117.01931 Tartrate 9.146 149.00906 Threitol/Erythritol 5.015 121.05054 Thymidine 2.623 241.08278 Thymidine-Monophosphate 6.698 321.04896 Trans-hydroxyproline/Cis-hydroxyproline 7.237 132.06571 Trigonelline 5.551 138.05516 Tryptophan 5.605 205.09737 Urate 6.457 167.0209 Ureidosuccinic acid(Carbamoyl aspartate) 9.1 175.0359 Uridine 5'-triphosphate 10.154 482.96061 Uridine Diphosphate Glucuronic Acid 10.755 579.0261 Uridine Diphosphate-N-Acetylglucosamine/Uridine Diphosphate-N-Acetylgalactosamine 8.319 606.07314 Uridine Monophosphate 8.204 323.02843 Urocanate 5.724 139.05036 Xanthine 5.032 151.02595 Xanthosine 5.692 283.06812 Xylitol/Ribitol/Arabitol 5.855 151.06099 Xylose/Arabinose/Lyxose_02 6.461 149.04542 METABOLITES_END #END