#METABOLOMICS WORKBENCH suseha_20251208_041400 DATATRACK_ID:6851 STUDY_ID:ST004490 ANALYSIS_ID:AN007532 PROJECT_ID: VERSION 1 CREATED_ON 12-24-2025 #PROJECT #STUDY #SUBJECT #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data #COLLECTION #TREATMENT #SAMPLEPREP #CHROMATOGRAPHY #ANALYSIS #END #METABOLOMICS WORKBENCH suseha_20251208_041400 DATATRACK_ID:6851 STUDY_ID:ST004490 ANALYSIS_ID:AN007532 PROJECT_ID:PR002830 VERSION 1 CREATED_ON 12-24-2025 #PROJECT PR:PROJECT_TITLE TIGAR Regulates Intestinal Mucus Barrier Integrity by Inhibiting Lactylation of PR:PROJECT_TITLE G6PD/6PGD in Ulcerative Colitis PR:PROJECT_SUMMARY Oxidative stress and metabolic dysregulation in goblet cells represent PR:PROJECT_SUMMARY significant contributors to the pathogenesis of ulcerative colitis (UC). TIGAR PR:PROJECT_SUMMARY (TP53-induced glycolysis and apoptosis regulator) plays a critical role as a PR:PROJECT_SUMMARY metabolic regulatory enzyme by promoting NADPH synthesis, thereby counteracting PR:PROJECT_SUMMARY oxidative stress. However, the precise mechanisms through which TIGAR regulates PR:PROJECT_SUMMARY NADPH synthesis and its impact on UC remain incompletely understood. Here, we PR:PROJECT_SUMMARY demonstrate that TIGAR inhibits the lactylation of glucose-6-phosphate PR:PROJECT_SUMMARY dehydrogenase (G6PD) and 6-phosphogluconate dehydrogenase (6PGD), both pivotal PR:PROJECT_SUMMARY enzymes in the NADPH biosynthesis pathway, hence preserving their enzymatic PR:PROJECT_SUMMARY activities. We further identify specific lactylation sites at lysine 432 (K432) PR:PROJECT_SUMMARY in G6PD and lysine 38 (K38) in 6PGD. Lactylation modifications impact the PR:PROJECT_SUMMARY formation of G6PD homodimers and the binding of 6PGD with NADP+. In male UC PR:PROJECT_SUMMARY mice, persistently low TIGAR expression results in elevated lactic acid levels, PR:PROJECT_SUMMARY which enhance the lactylation of G6PD and 6PGD, inhibit NADPH synthesis, and PR:PROJECT_SUMMARY exacerbate oxidative stress in goblet cells. Consequently, these alterations PR:PROJECT_SUMMARY lead to a reduction in thioredoxin 1 (Trx1) reductase activity, inducing PR:PROJECT_SUMMARY S-nitrosylation of anterior gradient homolog 2 (AGR2), a key enzyme involved in PR:PROJECT_SUMMARY MUC2 modification, thus impeding mature MUC2 production and compromising the PR:PROJECT_SUMMARY integrity of the intestinal mucus barrier. Overall, our study elucidates the PR:PROJECT_SUMMARY critical mechanisms by which TIGAR regulates NADPH synthesis, provides novel PR:PROJECT_SUMMARY insights into how TIGAR maintains cellular redox homeostasis, and offers PR:PROJECT_SUMMARY experimental evidence for considering TIGAR as a potential target for UC PR:PROJECT_SUMMARY therapy. PR:INSTITUTE Southwest Hospital, Third Military Medical University PR:DEPARTMENT Clinical Medical Research Center PR:LABORATORY Clinical Medical Research Center PR:LAST_NAME Su PR:FIRST_NAME Sen PR:ADDRESS Gaotanyan Street 30, Shapingba District, Chongqing, Chongqing, 400038, China PR:EMAIL 1441suse@163.com PR:PHONE 0086015023551789 PR:DOI http://dx.doi.org/10.21228/M8VG27 #STUDY ST:STUDY_TITLE Comparative Untargeted Metabolomics of TIGAR-Knockout and Control HIEC-6 cells ST:STUDY_SUMMARY In a previous untargeted metabolomics study ID6876, we observed significant ST:STUDY_SUMMARY accumulation of 6-phosphogluconate (6-PG) and elevated lactate levels in ST:STUDY_SUMMARY TIGAR-knockout HT-29 cells. To determine whether this metabolic phenotype is ST:STUDY_SUMMARY conserved across other cell types, we generated stable TIGAR-knockout HIEC-6 ST:STUDY_SUMMARY cells using CRISPR/Cas9 technology. A double-stranded oligonucleotide targeting ST:STUDY_SUMMARY the TIGAR gene was cloned into the lentiCRISPRv2 vector and co-transfected with ST:STUDY_SUMMARY packaging plasmids into HEK293T cells. Viral supernatant collected at 48 hours ST:STUDY_SUMMARY post-transfection was used to infect HIEC-6 cells in the presence of polybrene. ST:STUDY_SUMMARY Following selection, wild-type (WT) and TIGAR-knockout (sgTIGAR) HIEC-6 cells ST:STUDY_SUMMARY (100,000 cells per sample; n = 6 biological replicates per group) were cultured ST:STUDY_SUMMARY in sodium bicarbonate–free DMEM supplemented with 10% dialyzed FBS, 2 mM ST:STUDY_SUMMARY L-glutamine, and 5 mM glucose in 6-cm plates. Metabolite analysis at 24 hours ST:STUDY_SUMMARY post-treatment confirmed that both 6-PG and lactate levels were markedly ST:STUDY_SUMMARY increased in TIGAR-deficient HIEC-6 cells, recapitulating the metabolic ST:STUDY_SUMMARY alterations observed in HT-29 cells. These findings suggest that TIGAR plays a ST:STUDY_SUMMARY conserved role in regulating glycolytic and pentose phosphate pathway flux ST:STUDY_SUMMARY across distinct intestinal epithelial cell models. ST:INSTITUTE Southwest Hospital, Third Military Medical University ST:LAST_NAME Su ST:FIRST_NAME Sen ST:ADDRESS Gaotanyan Street 30, Shapingba District, Chongqing, Chongqing, 400038, China ST:EMAIL 1441suse@163.com ST:PHONE 0086015023351789 ST:SUBMIT_DATE 2025-12-08 #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 - KO1 Genotype:TIGAR-knockout | Sample source:HIEC-6 cells RAW_FILE_NAME(Raw file name)=KO1.raw SUBJECT_SAMPLE_FACTORS - KO2 Genotype:TIGAR-knockout | Sample source:HIEC-6 cells RAW_FILE_NAME(Raw file name)=KO2.raw SUBJECT_SAMPLE_FACTORS - KO3 Genotype:TIGAR-knockout | Sample source:HIEC-6 cells RAW_FILE_NAME(Raw file name)=KO3.raw SUBJECT_SAMPLE_FACTORS - KO4 Genotype:TIGAR-knockout | Sample source:HIEC-6 cells RAW_FILE_NAME(Raw file name)=KO4.raw SUBJECT_SAMPLE_FACTORS - KO5 Genotype:TIGAR-knockout | Sample source:HIEC-6 cells RAW_FILE_NAME(Raw file name)=KO5.raw SUBJECT_SAMPLE_FACTORS - KO6 Genotype:TIGAR-knockout | Sample source:HIEC-6 cells RAW_FILE_NAME(Raw file name)=KO6.raw SUBJECT_SAMPLE_FACTORS - Cont1 Genotype:Wild-type | Sample source:HIEC-6 cells RAW_FILE_NAME(Raw file name)=Cont1.raw SUBJECT_SAMPLE_FACTORS - Cont2 Genotype:Wild-type | Sample source:HIEC-6 cells RAW_FILE_NAME(Raw file name)=Cont2.raw SUBJECT_SAMPLE_FACTORS - Cont3 Genotype:Wild-type | Sample source:HIEC-6 cells RAW_FILE_NAME(Raw file name)=Cont3.raw SUBJECT_SAMPLE_FACTORS - Cont4 Genotype:Wild-type | Sample source:HIEC-6 cells RAW_FILE_NAME(Raw file name)=Cont4.raw SUBJECT_SAMPLE_FACTORS - Cont5 Genotype:Wild-type | Sample source:HIEC-6 cells RAW_FILE_NAME(Raw file name)=Cont5.raw SUBJECT_SAMPLE_FACTORS - Cont6 Genotype:Wild-type | Sample source:HIEC-6 cells RAW_FILE_NAME(Raw file name)=Cont6.raw #COLLECTION CO:COLLECTION_SUMMARY The HIEC-6 cell line was purchased from ATCC and cultured in DMEM medium (Gibco, CO:COLLECTION_SUMMARY Carlsbad, CA, USA) supplemented with 5% FBS (Gibco, Carlsbad, CA, USA), 10 mM CO:COLLECTION_SUMMARY HEPES, 5 mg/ml EGF, 100 U/ml penicillin/streptomycin, 4 mM Glutamax at 37℃ in CO:COLLECTION_SUMMARY a 5% CO2 incubator. The shRNA sequence was cloned into the pLKO.1-Puro vector CO:COLLECTION_SUMMARY and co-transfected with packaging plasmids to construct stable knockdown cell CO:COLLECTION_SUMMARY lines. The viral supernatant was collected 48 hours post-transfection to infect CO:COLLECTION_SUMMARY cells, and infected cells were selected using puromycin for 7 days. CO:COLLECTION_PROTOCOL_FILENAME collection_protocol_-HIEC6.txt CO:SAMPLE_TYPE Intestine #TREATMENT TR:TREATMENT_SUMMARY No treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For cellular samples, 1 mL of pre-chilled (at -80°C) 80% (v/v) methanol of MS SP:SAMPLEPREP_SUMMARY grade was added to the culture dish, and cell debris was scraped off using a SP:SAMPLEPREP_SUMMARY spatula. The cells were disrupted using a low-temperature ultrasonic disrupter SP:SAMPLEPREP_SUMMARY for 60 seconds at -20°C, followed by a pause of 30 seconds, with this cycle SP:SAMPLEPREP_SUMMARY repeated three times. The resulting homogenates from cells and colons were SP:SAMPLEPREP_SUMMARY transferred and incubated at -20°C for 60 minutes. Subsequently, samples were SP:SAMPLEPREP_SUMMARY centrifuged at 18,410 x g for 10 minutes at 4°C. The supernatant was collected SP:SAMPLEPREP_SUMMARY after centrifugation, dried under a nitrogen gas, reconstituted, and centrifuged SP:SAMPLEPREP_SUMMARY again to obtain the supernatant for subsequent analysis. A 20 μL aliquot from SP:SAMPLEPREP_SUMMARY each sample was combined to prepare a quality control (QC) mixture for mass SP:SAMPLEPREP_SUMMARY spectrometry analyses. #CHROMATOGRAPHY CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters BEH Amide HILIC column (2.1 × 150 mm, 1.7 μm) CH:COLUMN_TEMPERATURE 45°C CH:FLOW_GRADIENT 0 -0.1 min: 99% B; 0.1-10 min: 99% B-30% B; 10-10.5 min: 30% B-99% B; 10.5-15 CH:FLOW_GRADIENT min: 99% B CH:FLOW_RATE 0.4 mL/min CH:SOLVENT_A 5% Acetonitrile/95% water; 10 mM ammonium bicarbonate (pH 9) CH:SOLVENT_B 95% Acetonitrile/5% water; 10 mM ammonium bicarbonate (pH 9) CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE MS-Mehods-20240608.txt; methods2-20240608_.txt #MS MS:INSTRUMENT_NAME Thermo Orbitrap Exploris 120 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS The MS parameters for detection were: ESI source voltage 3.0 kV in negative ion MS:MS_COMMENTS scanning mode with scan range of m/z 70-1050 for mass spectrometry scanning, MS:MS_COMMENTS full scanning resolution of 120000, and MS2 scanning resolution of 60000, the MS:MS_COMMENTS top six precursor ions were broken up with the higher energy collisional MS:MS_COMMENTS dissociation cell in MS2 set to 30% normalized collision energy. the sheath gas MS:MS_COMMENTS was set at 60 arbitrary units, the auxiliary gas was set at 20 arbitrary units, MS:MS_COMMENTS and the blow air flow rate of 2Arb; the ion transport tube was set to 380 ° C; MS:MS_COMMENTS the vaporizer temperature of the ion source was set to 350 ° C. Software tools MS:MS_COMMENTS Xcalibur 4.3 (Thermo Fisher Scientific) and Compound Discover 3.3 (Thermo Fisher MS:MS_COMMENTS Scientific) were used for data processing and analyzing.Retention time alignment MS:MS_COMMENTS across all samples was achieved using the ChromeAlign node, with a pooled MS:MS_COMMENTS quality control (QC) sample serving as the reference. The pooled QC sample was MS:MS_COMMENTS prepared by combining equal aliquots from all biological samples. It was MS:MS_COMMENTS injected repeatedly—once every 10 analytical runs—to monitor instrument MS:MS_COMMENTS stability, enable batch effect correction, and support data normalization. MS:MS_COMMENTS Putative metabolite features were detected and grouped across all samples using MS:MS_COMMENTS the following key parameters (all other settings remained at default values): MS:MS_COMMENTS minimum peak intensity threshold of 1 × 10⁵ (area under the curve); mass MS:MS_COMMENTS tolerance of 5 ppm; retention time tolerance of 0.25 min; ionization modes MS:MS_COMMENTS limited to [M – H]⁻; and peak rating filter set to 4. Missing values were MS:MS_COMMENTS imputed using the built-in “Fill Gap” function, configured with a mass MS:MS_COMMENTS tolerance of 5 ppm and a signal-to-noise ratio threshold of 1.5. Metabolite MS:MS_COMMENTS identification was carried out through a tiered annotation strategy. Matching of MS:MS_COMMENTS both accurate mass (±5 ppm) and retention time (±0.5 min) to an in-house MS:MS_COMMENTS spectral library generated from authentic commercial standards, or spectral MS:MS_COMMENTS matching against the mzCloud database (https://www.mzcloud.org/) and mzVault MS:MS_COMMENTS database using MS/MS fragmentation data, with precursor and fragment mass MS:MS_COMMENTS tolerances of 10 ppm and a minimum match factor of 50. MS:ION_MODE NEGATIVE MS:MS_RESULTS_FILE ST004490_AN007532_Results.txt UNITS:peak area Has m/z:Yes Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples KO1 KO2 KO3 KO4 KO5 KO6 Cont1 Cont2 Cont3 Cont4 Cont5 Cont6 Factors Genotype:TIGAR-knockout | Sample source:HIEC-6 cells Genotype:TIGAR-knockout | Sample source:HIEC-6 cells Genotype:TIGAR-knockout | Sample source:HIEC-6 cells Genotype:TIGAR-knockout | Sample source:HIEC-6 cells Genotype:TIGAR-knockout | Sample source:HIEC-6 cells Genotype:TIGAR-knockout | Sample source:HIEC-6 cells Genotype:Wild-type | Sample source:HIEC-6 cells Genotype:Wild-type | Sample source:HIEC-6 cells Genotype:Wild-type | Sample source:HIEC-6 cells Genotype:Wild-type | Sample source:HIEC-6 cells Genotype:Wild-type | Sample source:HIEC-6 cells Genotype:Wild-type | Sample source:HIEC-6 cells 11(Z)-Eicosenoic acid 613135.0000 471885.0000 660520.0000 314480.0000 321274.0000 321237.0000 783394.0000 979893.0000 805105.0000 843691.0000 775135.0000 826741.0000 (+/-)12(13)-DiHOME 1675168.0000 1938192.0000 1595910.0000 2005585.0000 3075712.0000 4113316.0000 2784272.0000 5886191.0000 5780055.0000 1459731.0000 2535085.0000 2505363.0000 13_14-dihydro-15-keto Prostaglandin A2 1231244.0000 1197515.0000 1358102.0000 170182.0000 275515.0000 253222.0000 47590.0000 74467.0000 82542.0000 64170.0000 (15Z)-9_12_13-Trihydroxy-15-octadecenoic acid 2718353.0000 2674424.0000 2803126.0000 4813859.0000 4887905.0000 5283723.0000 10302858.0000 10798326.0000 10579968.0000 6999639.0000 7053749.0000 7358830.0000 1-Chlorobenzotriazole 122472926.0000 121243023.0000 122043857.0000 13828856.0000 12929923.0000 12700987.0000 273958798.0000 269724866.0000 262784291.0000 148161102.0000 127526378.0000 143842868.0000 2-Oxoglutaric acid 236916028.0000 252985456.0000 255394313.0000 218355770.0000 214141192.0000 221898264.0000 232589312.0000 234506937.0000 247912444.0000 215362452.0000 235042738.0000 242388446.0000 3-Hydroxy-3-methylglutaric acid 37590311.0000 36762465.0000 41179778.0000 45203020.0000 40191021.0000 43234056.0000 36033070.0000 35633975.0000 33990811.0000 26122199.0000 27688478.0000 28337203.0000 3-Ureidopropionic acid 14329530.0000 13999981.0000 14876591.0000 20148066.0000 20121500.0000 22403621.0000 14608463.0000 16109617.0000 14449137.0000 11411224.0000 10118632.0000 10509450.0000 4-Indolecarbaldehyde 1920794.0000 2278610.0000 2065965.0000 3161420.0000 2698873.0000 2776871.0000 2651196.0000 2472847.0000 2763380.0000 3158114.0000 2611613.0000 2912810.0000 4-Nitrophenol 5768078.0000 5403971.0000 5600928.0000 5483914.0000 5067269.0000 5669306.0000 10127460.0000 9791986.0000 10996502.0000 5902639.0000 6717037.0000 6757635.0000 4-Oxoproline 3006616156.0000 2499225715.0000 2421427828.0000 3336853036.0000 2793843117.0000 2767580149.0000 2298285189.0000 2220177996.0000 3151346479.0000 3284761598.0000 4203632163.0000 2893850822.0000 5_5-dimethyl-2-{[(2-phenylacetyl)amino]methyl}-1_3-thiazolane-4-carboxylic acid 63772973.0000 62988593.0000 58123090.0000 45556466.0000 52404026.0000 53788164.0000 12760527.0000 13663240.0000 13129081.0000 8927925.0000 10197801.0000 10252553.0000 5_5-Dimethylhydantoin 186439144.0000 169724767.0000 181394582.0000 203099925.0000 194024762.0000 204082065.0000 168298571.0000 191208156.0000 174915600.0000 151591662.0000 153745232.0000 143357000.0000 5-Aminovaleric acid 336237204.0000 292756712.0000 335761216.0000 410410250.0000 393701372.0000 464513406.0000 465901655.0000 470182869.0000 452315411.0000 390236948.0000 440262545.0000 405160469.0000 6-Hydroxy-2-naphthoic acid 29105.0000 142001.0000 274005.0000 169851.0000 480098.0000 436507.0000 213347.0000 460987.0000 130066.0000 6-Phosphogluconic acid 23625324.0000 22892455.0000 24610843.0000 24402678.0000 23246781.0000 24285043.0000 2263303.0000 2176906.0000 2155192.0000 2205631.0000 300312.0000 2279429.0000 (±)9-HpODE 1363345.0000 1420107.0000 1425709.0000 1519700.0000 1539335.0000 1719515.0000 4475919.0000 4391827.0000 4702753.0000 2130835.0000 3236425.0000 3035714.0000 Acetyl-CoA 9189413.0000 9947077.0000 9490259.0000 7378819.0000 8504648.0000 8488449.0000 14877038.0000 14167597.0000 14797939.0000 10820910.0000 11253926.0000 10609299.0000 Adenosine 5^-monophosphate 3555495.0000 3550858.0000 2203043.0000 1568849.0000 1929695.0000 2023404.0000 3930027.0000 4412919.0000 4718825.0000 4456725.0000 3651333.0000 4939569.0000 Adenosine diphosphate (ADP) 66882012.0000 57129290.0000 60033160.0000 76785609.0000 70069228.0000 79987240.0000 84045988.0000 74934900.0000 84517404.0000 80517770.0000 77997263.0000 84399942.0000 Adenosine triphosphate (ATP) 136522620.0000 131312166.0000 129612145.0000 168844668.0000 181773532.0000 183880450.0000 221833051.0000 214710354.0000 224366754.0000 204516531.0000 188655022.0000 176091943.0000 Benzoic acid 8945275.0000 9651232.0000 9547626.0000 8108232.0000 8440323.0000 7951487.0000 12402751.0000 13533725.0000 13925850.0000 9487292.0000 9189430.0000 9756880.0000 Citraconic acid 26762784.0000 26131332.0000 27514726.0000 25737479.0000 27820132.0000 26419958.0000 32431685.0000 31123390.0000 31232935.0000 32429934.0000 33032794.0000 32176149.0000 (+/-)-CP 47_497-C8-Homolog 276370.0000 191623.0000 591219.0000 103936.0000 135497.0000 417632.0000 529570.0000 236338.0000 651221.0000 255863.0000 387116.0000 1123405.0000 Cyclic ADP-ribose 24031763.0000 23804591.0000 23660028.0000 23019547.0000 22842684.0000 22635319.0000 26315400.0000 27397418.0000 27801162.0000 23967319.0000 24163358.0000 24038941.0000 Cytidine 9042651.0000 18330048.0000 12716952.0000 24494541.0000 22777530.0000 23147850.0000 17659379.0000 17912107.0000 15225113.0000 10627326.0000 10159242.0000 9141704.0000 D-(-)-Glutamine 1066690562.0000 978281931.0000 996358842.0000 1155525022.0000 1159207709.0000 1147416257.0000 989601812.0000 1000361476.0000 976419344.0000 857627726.0000 862957684.0000 839348167.0000 DL-3-Aminoisobutyric acid 80524268.0000 80706737.0000 78724720.0000 88424933.0000 90333043.0000 89257629.0000 93013923.0000 93341535.0000 90531852.0000 91987866.0000 89275823.0000 91030039.0000 DL-Arginine 42636.0000 155794.0000 33354911.0000 29642621.0000 31956419.0000 20947294.0000 1464038.0000 11899760.0000 37223880.0000 34209407.0000 35852541.0000 D-(+)-Mannose 852160834.0000 864341380.0000 859955642.0000 1205627102.0000 1137581547.0000 1219993154.0000 988843035.0000 934163557.0000 1023563980.0000 900166422.0000 1048592172.0000 1029582876.0000 Docosapentaenoic acid 4454416.0000 4702524.0000 4814419.0000 3292039.0000 3255578.0000 3527495.0000 5514252.0000 5790980.0000 6634950.0000 5592085.0000 5116075.0000 5600927.0000 D-(+)-Tryptophan 1354772.0000 1184065.0000 706017.0000 132952.0000 146694.0000 101467.0000 1324674.0000 577829.0000 214444.0000 360970.0000 323363.0000 199723.0000 D-α-Hydroxyglutaric acid 3028459.0000 3011955.0000 3204219.0000 9151350.0000 5905864.0000 30861469.0000 5366963.0000 10339009.0000 5390969.0000 7175955.0000 8435975.0000 5432575.0000 Flavin adenine dinucleotide (FAD) 4245305.0000 4053356.0000 4087821.0000 4276895.0000 4146048.0000 4454866.0000 3577884.0000 3613137.0000 4009893.0000 1300850.0000 1264129.0000 1290175.0000 Folic acid 10735826.0000 10243101.0000 6946722.0000 14639195.0000 17327777.0000 15317734.0000 9768533.0000 9337079.0000 8970488.0000 7349091.0000 7630868.0000 7300712.0000 Fructose 6-phosphate 7685259.0000 8081620.0000 8695099.0000 8135536.0000 8423973.0000 8199943.0000 11152377.0000 10923428.0000 11880657.0000 9171563.0000 8602218.0000 9109895.0000 Fumaric acid 9790361.0000 9028422.0000 10683384.0000 8110737.0000 6934331.0000 7167878.0000 10832427.0000 13144250.0000 11012190.0000 7916876.0000 9487183.0000 8901540.0000 Gluconic acid 93600905.0000 101403960.0000 95756749.0000 109110769.0000 83745844.0000 93497734.0000 101237314.0000 110995563.0000 104579736.0000 67525708.0000 1447564.0000 60030559.0000 Glucose 6-phosphate 10256973.0000 10275029.0000 10507606.0000 13713879.0000 13338901.0000 13355341.0000 16661361.0000 15866029.0000 16847100.0000 14335582.0000 14500760.0000 15343813.0000 Glycerol 3-phosphate 248747646.0000 254262253.0000 281483931.0000 179068798.0000 172175817.0000 188051759.0000 305948654.0000 323466391.0000 330044455.0000 294226286.0000 300675573.0000 305731872.0000 Glycoursodeoxycholic acid 5297864.0000 4679617.0000 4900895.0000 6626897.0000 6157739.0000 5884735.0000 6173363.0000 5983546.0000 6213137.0000 5210868.0000 5257964.0000 5936926.0000 Guanosine 8697022.0000 8423636.0000 8351854.0000 7414396.0000 7104121.0000 7470593.0000 8494913.0000 7811497.0000 8173842.0000 4547419.0000 4548672.0000 4396079.0000 Guanosine triphosphate (GTP) 19742339.0000 18600744.0000 19202584.0000 19233262.0000 18237731.0000 21798571.0000 27736712.0000 29750538.0000 28782166.0000 27465478.0000 26795881.0000 24621841.0000 Hippuric acid 6431289.0000 6002193.0000 6198529.0000 9715721.0000 9240289.0000 8910708.0000 6542269.0000 6269065.0000 6235960.0000 8227698.0000 5042311.0000 6968021.0000 Imidazolelactic acid 192462.0000 118923.0000 374063.0000 1077526.0000 655003.0000 646795.0000 686511.0000 1174681.0000 1037473.0000 589101.0000 896073.0000 836041.0000 Lactate 555995321.0000 544996150.0000 542574467.0000 568312194.0000 545024326.0000 554271255.0000 361583721.0000 366302739.0000 372024896.0000 381208856.0000 370061799.0000 370946586.0000 L-Aspartic acid 170483883.0000 149736971.0000 157308782.0000 166990797.0000 202826120.0000 180584605.0000 179358014.0000 177434298.0000 181955100.0000 134151938.0000 145672582.0000 143407202.0000 Lauric acid 18038190.0000 17861194.0000 17459083.0000 7156103.0000 7730299.0000 7760283.0000 24098315.0000 22616690.0000 25003218.0000 17196455.0000 16719679.0000 17971422.0000 L-Cysteic acid 23192059.0000 22877021.0000 23754608.0000 39314849.0000 33108400.0000 37367064.0000 18907425.0000 29669254.0000 30403590.0000 16024841.0000 24017125.0000 25058524.0000 Leucine 545252147.0000 555109016.0000 549224898.0000 660015168.0000 659419385.0000 669255766.0000 764042298.0000 746666800.0000 772145781.0000 643759209.0000 713307320.0000 672991489.0000 L-Glutamic acid 788945811.0000 803707057.0000 786118625.0000 884151291.0000 909868295.0000 926790550.0000 931294666.0000 926362877.0000 941032568.0000 905696209.0000 907507034.0000 916990160.0000 L-Glutathione oxidized 267166862.0000 261338409.0000 254169440.0000 297875172.0000 299325822.0000 302575839.0000 336589078.0000 335622636.0000 342525190.0000 298391361.0000 301297985.0000 300939278.0000 L-Glutathione (reduced) 29451457.0000 24836167.0000 29668876.0000 26533728.0000 27817529.0000 12504632.0000 32719768.0000 30183940.0000 30264211.0000 16932056.0000 24430968.0000 22420154.0000 L-Iditol 131222958.0000 125815117.0000 154121328.0000 124469103.0000 128672920.0000 550506427.0000 167609199.0000 144956640.0000 144053484.0000 429682181.0000 98169959.0000 472927284.0000 Linoleic acid 8618498.0000 8741042.0000 9006421.0000 4916361.0000 5414037.0000 5139394.0000 13482476.0000 13501416.0000 14879401.0000 9396693.0000 10243875.0000 9545134.0000 L-Phenylalanine 439832515.0000 465123429.0000 415724771.0000 403934817.0000 446218503.0000 476907020.0000 606459202.0000 705435445.0000 630428153.0000 208154061.0000 185438639.0000 200570829.0000 L-Serine 27942723.0000 30665979.0000 25475392.0000 35534580.0000 36085076.0000 35638611.0000 32549766.0000 36778643.0000 40978814.0000 25398658.0000 29814040.0000 29666967.0000 L-Tyrosine 10579848.0000 11280087.0000 10789455.0000 11429396.0000 15271583.0000 15865871.0000 26839431.0000 32208507.0000 32339670.0000 18541708.0000 15043663.0000 20221983.0000 Malic acid 466805698.0000 40568121.0000 157241147.0000 546155097.0000 84520126.0000 62025761.0000 520121194.0000 118291190.0000 696891191.0000 324231669.0000 270753966.0000 86515163.0000 Methylmalonic acid 111157544.0000 101143857.0000 102897685.0000 82991408.0000 81110607.0000 87118559.0000 145192803.0000 136336767.0000 138120567.0000 80367900.0000 80723934.0000 81492222.0000 Myristic acid 16766782.0000 16807747.0000 16660288.0000 10080361.0000 12038334.0000 12716399.0000 22967541.0000 23345217.0000 26737404.0000 15900219.0000 16784549.0000 18716678.0000 Myristyl sulfate 16749427.0000 40435672.0000 81190963.0000 191907.0000 3381820.0000 8105010.0000 20895221.0000 12642424.0000 17141394.0000 27840060.0000 N-Acetylalanine 4769476.0000 5046150.0000 5068445.0000 4339605.0000 4573558.0000 5354756.0000 4036892.0000 4918454.0000 7857234.0000 11680573.0000 7815377.0000 7210947.0000 N-Acetylaspartic acid 184812942.0000 187137298.0000 199884749.0000 179413010.0000 161332257.0000 157184107.0000 168249864.0000 187377545.0000 207786196.0000 130614183.0000 163600373.0000 165418448.0000 N-Acetyl-DL-glutamic acid 27803562.0000 27632888.0000 27995367.0000 30734681.0000 28200183.0000 28198548.0000 22558407.0000 26826411.0000 25495788.0000 25950913.0000 34907915.0000 35916533.0000 N-Acetyl-L-glutamine 3728948.0000 4245447.0000 3568835.0000 3316003.0000 4084405.0000 3558839.0000 4214826.0000 5731195.0000 4082042.0000 6469959.0000 6829409.0000 6813388.0000 N-Acetyl-L-methionine 4151970.0000 3697845.0000 4358075.0000 2968446.0000 2611189.0000 2959057.0000 6041361.0000 5561249.0000 5546919.0000 10529665.0000 8868786.0000 9100483.0000 N-Acetyl-L-phenylalanine 1040616.0000 1072632.0000 941819.0000 864997.0000 940551.0000 989820.0000 1078189.0000 915885.0000 975852.0000 1253763.0000 1485557.0000 50201.0000 N-Acetyl-α-D-glucosamine 1-phosphate 18127710.0000 19224578.0000 19347209.0000 18394901.0000 16869345.0000 15775534.0000 15863324.0000 17751305.0000 16839691.0000 12267902.0000 9303714.0000 14650207.0000 Nonanoic acid 35660410.0000 38216282.0000 39604146.0000 30516457.0000 31324702.0000 31391998.0000 58289033.0000 58316344.0000 63755351.0000 52756237.0000 56645160.0000 54453143.0000 Palmitoleic acid 12572645.0000 13887863.0000 14475065.0000 14147347.0000 15533748.0000 15685452.0000 21336672.0000 21197106.0000 22831627.0000 19107899.0000 19681126.0000 20598551.0000 Pantothenic acid 366611530.0000 399300014.0000 358927342.0000 441822581.0000 439051460.0000 432705438.0000 482424965.0000 449475983.0000 468974301.0000 640496776.0000 516050929.0000 598633083.0000 Pentadecanoic acid 6564884.0000 7230858.0000 6445206.0000 4013284.0000 4766077.0000 4473907.0000 6782012.0000 7237750.0000 7953112.0000 6291060.0000 6485078.0000 7233289.0000 Phenylacetylglycine 7234933.0000 6993648.0000 7614473.0000 7474054.0000 25234355.0000 7454005.0000 6668113.0000 7481688.0000 7067452.0000 6854943.0000 7695816.0000 7397197.0000 Phosphocreatine 23560333.0000 23506340.0000 24379833.0000 25570834.0000 24288847.0000 24966828.0000 19212933.0000 20033412.0000 20845370.0000 17025146.0000 16969870.0000 18237645.0000 Prostaglandin A3 675592.0000 1083857.0000 1194806.0000 Pseudouridine 5781281.0000 3529660.0000 3090159.0000 8187375.0000 5510769.0000 4406115.0000 3656793.0000 3258476.0000 3544958.0000 3499499.0000 4582181.0000 3955565.0000 Pyridoxine 115248469.0000 81985242.0000 68496784.0000 58968023.0000 58042654.0000 67520874.0000 178914796.0000 183034807.0000 132978633.0000 162787010.0000 130113322.0000 166124662.0000 Pyruvic acid 41487201.0000 48953271.0000 39200647.0000 67396956.0000 82249569.0000 69477472.0000 71817278.0000 73781859.0000 105238137.0000 57509697.0000 58155948.0000 57500923.0000 Suberic acid 106957460.0000 109855913.0000 113327404.0000 1193916.0000 1135084.0000 1131189.0000 225613089.0000 242268054.0000 239980454.0000 61535671.0000 59207729.0000 62584702.0000 Succinic semialdehyde 299966765.0000 322758771.0000 317236057.0000 309855650.0000 290943171.0000 313071917.0000 290620807.0000 323276980.0000 307299148.0000 283609386.0000 299772928.0000 310774952.0000 Taurine 236559157.0000 270970474.0000 243074739.0000 302503713.0000 264437442.0000 280510055.0000 214701225.0000 240565408.0000 229476395.0000 189786018.0000 197184543.0000 184798971.0000 Taurochenodeoxycholic Acid (sodium salt) 97822884.0000 104318365.0000 103403835.0000 133227612.0000 144290442.0000 150629738.0000 108420921.0000 117643416.0000 123432049.0000 79635272.0000 88287225.0000 99171826.0000 Threonine 188646522.0000 160115997.0000 159535049.0000 179266805.0000 241933907.0000 269482830.0000 330282414.0000 269373662.0000 262098028.0000 284525072.0000 205646836.0000 226567812.0000 Thymidine 5^-triphosphate (dTTP) 492255.0000 602131.0000 486074.0000 738113.0000 591055.0000 682334.0000 2532709.0000 3148099.0000 2802238.0000 2317834.0000 2365043.0000 2545925.0000 trans-Aconitic acid 16041009.0000 15218873.0000 15216483.0000 15497419.0000 16195469.0000 15950092.0000 18343540.0000 18432123.0000 19066800.0000 19216446.0000 19826650.0000 20009895.0000 trans-Petroselinic Acid 46411745.0000 47568788.0000 50947001.0000 40383184.0000 43218121.0000 44182199.0000 73024586.0000 71642180.0000 80659295.0000 73938256.0000 72503437.0000 72766319.0000 Tretinoin 8253365.0000 8389840.0000 8251232.0000 1375187.0000 1614988.0000 1596482.0000 3113408.0000 3119859.0000 3234129.0000 3844066.0000 3635412.0000 3985699.0000 UDP-N-acetylglucosamine 218428376.0000 226711340.0000 207110010.0000 252939438.0000 230207584.0000 239997260.0000 244454113.0000 240052961.0000 238358287.0000 202018671.0000 216711304.0000 224694375.0000 Undecanoic acid 12157808.0000 11531734.0000 11101721.0000 3409891.0000 3362350.0000 3481490.0000 6756616.0000 7144407.0000 7034121.0000 11575117.0000 12306253.0000 13595174.0000 Uridine 20798118.0000 21986950.0000 21456302.0000 21422068.0000 20136042.0000 21234064.0000 19751970.0000 22486287.0000 22945107.0000 11397341.0000 12055493.0000 13392505.0000 Uridine 5^-diphosphate (UDP) 12884501.0000 13132377.0000 16096206.0000 15643156.0000 13592942.0000 14592014.0000 14061721.0000 18375900.0000 15286827.0000 10604022.0000 13474520.0000 13654986.0000 Uridine 5^-diphosphogalactose 151086518.0000 146898476.0000 144135998.0000 182657163.0000 177485437.0000 175750822.0000 153062934.0000 159852006.0000 157962112.0000 130626591.0000 144222200.0000 145903448.0000 Uridine 5^-diphosphoglucuronic acid 45579995.0000 45658084.0000 47130476.0000 58306915.0000 54133571.0000 54444556.0000 73772368.0000 82934960.0000 83719145.0000 79785496.0000 92943479.0000 96042429.0000 Uridine monophosphate (UMP) 5652166.0000 6257038.0000 5532436.0000 5299601.0000 4771564.0000 4991012.0000 6879607.0000 7205656.0000 7907000.0000 5953678.0000 6326425.0000 6263359.0000 α_α-Trehalose 11968016.0000 12574009.0000 12815799.0000 4006032.0000 5044951.0000 4228390.0000 22148350.0000 20494781.0000 20570949.0000 8786767.0000 8322487.0000 7541473.0000 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 11(Z)-Eicosenoic acid 5282768 C16526 0.84 309.2800 (+/-)12(13)-DiHOME 25320870 C14829 1.28 313.2386 13,14-dihydro-15-keto Prostaglandin A2 5283039 1.04 315.1966 (15Z)-9,12,13-Trihydroxy-15-octadecenoic acid 14968868 1.29 329.2335 1-Chlorobenzotriazole 75771 4.37 152.0023 2-Oxoglutaric acid 51 C00026 4.85 145.0143 3-Hydroxy-3-methylglutaric acid 1662 C03761 4.88 161.0455 3-Ureidopropionic acid C02642 6.17 131.0462 4-Indolecarbaldehyde 10256 C08493 1.03 144.0455 4-Nitrophenol 980 C00870 0.88 138.0197 4-Oxoproline 413589 4.43 128.0353 5,5-dimethyl-2-{[(2-phenylacetyl)amino]methyl}-1,3-thiazolane-4-carboxylic acid 1.21 307.1122 5,5-Dimethylhydantoin 1775 C07443 6.31 127.0513 5-Aminovaleric acid 138 C00431 5.23 116.0717 6-Hydroxy-2-naphthoic acid 6844 C03203 4.37 187.0419 6-Phosphogluconic acid 91493 C00345 7.11 275.0174 (±)9-HpODE C14827 1.01 311.2229 Acetyl-CoA 444493 C00024 5.97 808.1184 Adenosine 5'-monophosphate 6083 C00020 6.28 346.0553 Adenosine diphosphate (ADP) 188326 6.98 426.0218 Adenosine triphosphate (ATP) 5957 C00002 7.50 505.9884 Benzoic acid 243 C00539 1.02 121.0295 Citraconic acid 643798 C02226 5.93 129.0194 (+/-)-CP 47,497-C8-Homolog 36284 0.83 331.2643 Cyclic ADP-ribose 192 C00301 6.80 540.0537 Cytidine 6175 C00475 4.69 242.0783 D-(-)-Glutamine 5961 C00064 6.32 145.0619 DL-3-Aminoisobutyric acid 64956 C05145 5.93 102.0561 DL-Arginine 232 C02385 9.86 173.1044 D-(+)-Mannose 185698 C00936 5.45 179.0561 Docosapentaenoic acid 6441454 0.84 329.2487 D-(+)-Tryptophan 9060 C00525 4.64 203.0826 D-α-Hydroxyglutaric acid 439391 C01087 5.32 147.0299 Flavin adenine dinucleotide (FAD) 643975 C00016 5.65 784.1498 Folic acid 6037 C00504 6.10 440.1322 Fructose 6-phosphate 69507 C00085 6.82 259.0225 Fumaric acid 444972 C00122 4.37 175.0248 Gluconic acid 10690 C00257 4.87 195.0510 Glucose 6-phosphate 5958 C00092 7.14 259.0224 Glycerol 3-phosphate 439162 C00093 6.82 171.0064 Glycoursodeoxycholic acid 12310288 4.11 448.3066 Guanosine 6802 C00387 5.01 282.0844 Guanosine triphosphate (GTP) 6830 C00044 7.72 521.9834 Hippuric acid 464 C01586 4.11 178.0510 Imidazolelactic acid 459122 C05132 6.55 155.0462 Lactate 107689 C00186 5.43 89.0244 L-Aspartic acid 5960 C00049 6.10 132.0303 Lauric acid 3893 C02679 0.93 199.1703 L-Cysteic acid 25701 C00506 5.20 167.9972 Leucine 6106 C00123 4.73 130.0874 L-Glutamic acid 33032 C00025 5.93 146.0459 L-Glutathione oxidized 65359 C00127 7.43 611.1445 L-Glutathione (reduced) 449517 C02090 5.53 306.0766 L-Iditol 5460044 C01507 5.26 181.0718 Linoleic acid 5280450 C01595 0.86 279.2329 L-Phenylalanine 6140 C00079 4.49 164.0717 L-Serine 5951 C00065 6.28 104.0353 L-Tyrosine 6057 C00082 5.13 180.0667 Malic acid 222656 C00149 5.70 133.0143 Methylmalonic acid 487 C02170 5.24 117.0194 Myristic acid 11005 C06424 0.89 227.2017 Myristyl sulfate C02704 0.79 293.1758 N-Acetylalanine 88064 4.37 307.1122 N-Acetylaspartic acid 65065 C01042 5.39 174.0408 N-Acetyl-DL-glutamic acid 70914 C00624 5.25 188.0564 N-Acetyl-L-glutamine 182230 4.49 187.0725 N-Acetyl-L-methionine 448580 C02712 4.20 190.0543 N-Acetyl-L-phenylalanine 74839 C03519 1.30 206.0822 N-Acetyl-α-D-glucosamine 1-phosphate 440272 C04256 6.51 300.0490 Nonanoic acid 8158 C01601 1.02 157.1234 Palmitoleic acid 445638 C08362 0.88 253.2173 Pantothenic acid 6613 C00864 4.37 218.1034 Pentadecanoic acid 13849 C16537 0.88 241.2173 Phenylacetylglycine 68144 C05598 1.29 192.0666 Phosphocreatine 587 C02305 6.53 210.0285 Prostaglandin A3 5281912 C04685 0.91 313.1810 Pseudouridine 15047 C02067 4.70 243.0623 Pyridoxine 1054 C00314 2.33 168.0666 Pyruvic acid 1060 C00022 5.43 87.0088 Suberic acid 10457 C08278 4.64 173.0819 Succinic semialdehyde 1112 C00232 4.83 101.0244 Taurine 1123 C00245 4.56 124.0074 Taurochenodeoxycholic Acid (sodium salt) 387316 C05465 0.91 498.2893 Threonine 6288 C00188 5.71 118.0510 Thymidine 5'-triphosphate (dTTP) 64968 C00459 7.31 480.9819 trans-Aconitic acid 444212 C02341 5.93 173.0092 trans-Petroselinic Acid 5461010 0.85 281.2486 Tretinoin 444795 C00777 0.89 299.2017 UDP-N-acetylglucosamine 445675 C00043 6.13 606.0743 Undecanoic acid 8180 C17715 0.95 185.1547 Uridine 6029 C00299 3.40 279.0390 Uridine 5'-diphosphate (UDP) 6031 C00015 7.12 402.9946 Uridine 5'-diphosphogalactose 18068 C00052 6.42 565.0478 Uridine 5'-diphosphoglucuronic acid 17473 C00167 6.94 579.0270 Uridine monophosphate (UMP) 6030 C00105 6.42 323.0286 α,α-Trehalose 7427 C01083 6.46 341.1084 METABOLITES_END #END