#METABOLOMICS WORKBENCH suseha_20251213_180012 DATATRACK_ID:6880 STUDY_ID:ST004491 ANALYSIS_ID:AN007533 PROJECT_ID:PR002830 VERSION 1 CREATED_ON December 24, 2025, 1:19 pm #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 (Army Medical University) PR:LAST_NAME Su PR:FIRST_NAME Sen PR:ADDRESS Gaotanyan Street, Shapingba District, Chongqing, China PR:EMAIL 1441suse@163.com PR:PHONE +8615023351789 #STUDY ST:STUDY_TITLE In Vivo Metabolic Flux Analysis of Glycolysis and the Pentose Phosphate Pathway ST:STUDY_TITLE Using U-¹³C-Glucose Stable Isotope Tracing ST:STUDY_SUMMARY To investigate the mechanisms underlying glucose metabolism reprogramming upon ST:STUDY_SUMMARY TIGAR depletion, we performed in vivo stable isotope tracing using ST:STUDY_SUMMARY U-¹³C-glucose. TIGARf/f mice, harboring loxP sites flanking exon 2 of the ST:STUDY_SUMMARY TIGAR locus, were crossed with Vil1-Cre mice to generate intestinal ST:STUDY_SUMMARY epithelium-specific TIGAR knockout (TIGARf/fVil1-Cre) mice. Following a 12-hour ST:STUDY_SUMMARY fast, mice received 50μL of a mixture containing unlabeled glucose (100 μL ST:STUDY_SUMMARY of 1 M) and U-¹³C-glucose at 15-minute intervals. Colon tissues were ST:STUDY_SUMMARY collected immediately after the final injection for metabolomic analysis. Mass ST:STUDY_SUMMARY spectrometry revealed a reduced isotope exchange rate of 6-phosphogluconate ST:STUDY_SUMMARY (6-PG) and elevated isotope exchange rate of lactate in TIGARf/fVil1-Cre mice ST:STUDY_SUMMARY compared to control TIGARf/f mice, indicating altered flux through the pentose ST:STUDY_SUMMARY phosphate pathway and enhanced glycolysis upon TIGAR loss. ST:INSTITUTE Southwest Hospital, Third Military Medical University ST:DEPARTMENT Clinical Medical Research Center ST:LABORATORY Clinical Medical Research Center ST:LAST_NAME Su ST:FIRST_NAME Sen ST:ADDRESS Gaotanyan Street, Shapingba District, Chongqing, China ST:EMAIL 1441suse@163.com ST:PHONE +8615023351789 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - C13-1H-Cont-dist-1 Genotype:Wild-type | Treatment:13C Glc | Time:1H | Sample source:colon RAW_FILE_NAME(Raw file name)=C13-1H-Cont-dist-1.raw SUBJECT_SAMPLE_FACTORS - C13-1H-Cont-dist-2 Genotype:Wild-type | Treatment:13C Glc | Time:1H | Sample source:colon RAW_FILE_NAME(Raw file name)=C13-1H-Cont-dist-2.raw SUBJECT_SAMPLE_FACTORS - C13-1H-Cont-dist-3 Genotype:Wild-type | Treatment:13C Glc | Time:1H | Sample source:colon RAW_FILE_NAME(Raw file name)=C13-1H-Cont-dist-3.raw SUBJECT_SAMPLE_FACTORS - C13-1H-Cont-dist-4 Genotype:Wild-type | Treatment:13C Glc | Time:1H | Sample source:colon RAW_FILE_NAME(Raw file name)=C13-1H-Cont-dist-4.raw SUBJECT_SAMPLE_FACTORS - C13-1H-KO-dist-1 Genotype:TIGAR-knockout | Treatment:13C Glc | Time:1H | Sample source:colon RAW_FILE_NAME(Raw file name)=C13-1H-KO-dist-1.raw SUBJECT_SAMPLE_FACTORS - C13-1H-KO-dist-2 Genotype:TIGAR-knockout | Treatment:13C Glc | Time:1H | Sample source:colon RAW_FILE_NAME(Raw file name)=C13-1H-KO-dist-2.raw SUBJECT_SAMPLE_FACTORS - C13-1H-KO-dist-3 Genotype:TIGAR-knockout | Treatment:13C Glc | Time:1H | Sample source:colon RAW_FILE_NAME(Raw file name)=C13-1H-KO-dist-3.raw SUBJECT_SAMPLE_FACTORS - C13-1H-KO-dist-4 Genotype:TIGAR-knockout | Treatment:13C Glc | Time:1H | Sample source:colon RAW_FILE_NAME(Raw file name)=C13-1H-KO-dist-4.raw SUBJECT_SAMPLE_FACTORS - C13-2H-Cont-dist-1 Genotype:Wild-type | Treatment:13C Glc | Time:2H | Sample source:colon RAW_FILE_NAME(Raw file name)=C13-2H-Cont-dist-1.raw SUBJECT_SAMPLE_FACTORS - C13-2H-Cont-dist-2 Genotype:Wild-type | Treatment:13C Glc | Time:2H | Sample source:colon RAW_FILE_NAME(Raw file name)=C13-2H-Cont-dist-2.raw SUBJECT_SAMPLE_FACTORS - C13-2H-Cont-dist-3 Genotype:Wild-type | Treatment:13C Glc | Time:2H | Sample source:colon RAW_FILE_NAME(Raw file name)=C13-2H-Cont-dist-3.raw SUBJECT_SAMPLE_FACTORS - C13-2H-Cont-dist-4 Genotype:Wild-type | Treatment:13C Glc | Time:2H | Sample source:colon RAW_FILE_NAME(Raw file name)=C13-2H-Cont-dist-4.raw SUBJECT_SAMPLE_FACTORS - C13-2H-KO-dist-1 Genotype:TIGAR-knockout | Treatment:13C Glc | Time:2H | Sample source:colon RAW_FILE_NAME(Raw file name)=C13-2H-KO-dist-1.raw SUBJECT_SAMPLE_FACTORS - C13-2H-KO-dist-2 Genotype:TIGAR-knockout | Treatment:13C Glc | Time:2H | Sample source:colon RAW_FILE_NAME(Raw file name)=C13-2H-KO-dist-2.raw SUBJECT_SAMPLE_FACTORS - C13-2H-KO-dist-3 Genotype:TIGAR-knockout | Treatment:13C Glc | Time:2H | Sample source:colon RAW_FILE_NAME(Raw file name)=C13-2H-KO-dist-3.raw SUBJECT_SAMPLE_FACTORS - C13-2H-KO-dist-4 Genotype:TIGAR-knockout | Treatment:13C Glc | Time:2H | Sample source:colon RAW_FILE_NAME(Raw file name)=C13-2H-KO-dist-4.raw #COLLECTION CO:COLLECTION_SUMMARY TIGARf/f mice have two lox sites on both sides of exon 2 in the TIGAR locus. CO:COLLECTION_SUMMARY Floxed mice were crossed with Vil1-Cre mice to obtain tissue-specific knockout CO:COLLECTION_SUMMARY of TIGAR. TIGARf/f and TIGARf/fVil1-Cre mice were subjected to a 12-hour fasting CO:COLLECTION_SUMMARY period before treatment. CO:SAMPLE_TYPE Colon #TREATMENT TR:TREATMENT_SUMMARY In the in vivo experiment, mice were subjected to a 12-hour fasting period TR:TREATMENT_SUMMARY before treatment. 50μL unlabeled glucose (100 μL of 1 M) and U-13C-labeled TR:TREATMENT_SUMMARY glucose were administered intravenously via the tail vein at 15-minute TR:TREATMENT_SUMMARY intervals. After the final injection at 1 hour and 2 hour, the mice were TR:TREATMENT_SUMMARY euthanized, and colon tissue samples were harvested for further analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 25 mg of colon tissue(4 biological replicates) was weighed and mixed with 750 SP:SAMPLEPREP_SUMMARY μL of pre-chilled 80% methanol for mouse colon samples. A low-temperature SP:SAMPLEPREP_SUMMARY tissue grinder was utilized to homogenize the tissue for 60 seconds at -20°C, SP:SAMPLEPREP_SUMMARY with a 30-second pause, repeated three times. The resulting homogenates from SP:SAMPLEPREP_SUMMARY cells and colons were transferred and incubated at -20°C for 60 minutes. SP:SAMPLEPREP_SUMMARY Subsequently, samples were centrifuged at 18,410 x g for 10 minutes at 4°C. The SP:SAMPLEPREP_SUMMARY supernatant was collected after centrifugation, dried under a nitrogen gas, SP:SAMPLEPREP_SUMMARY reconstituted, and centrifuged again to obtain the supernatant for subsequent SP:SAMPLEPREP_SUMMARY analysis. A 20 μL aliquot from each sample was combined to prepare a quality SP:SAMPLEPREP_SUMMARY control (QC) mixture for mass spectrometry analyses. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters Premier ZHILIC column (2.1 × 100 mm, 1.7 μm) CH:SOLVENT_A 5% ACN/95% water, 15 mM ammonium acetate, pH 9 CH:SOLVENT_B 95% ACN/5% water, 15 mM ammonium acetate, pH 9 CH:FLOW_GRADIENT 0-5 min: 90% B-65% B; 5-6 min: 65% B-65% B; 6 -8 min: 65% B-90% B; 8-10 min: 90% CH:FLOW_GRADIENT B CH:FLOW_RATE 0.5 mL/min CH:COLUMN_TEMPERATURE 30°C CH:METHODS_FILENAME Chromatography_methods-220240815-28.txt #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE MS_analysis_methods-220240815-28.txt #MS MS:INSTRUMENT_NAME Thermo Orbitrap Exploris 120 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE 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 four 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 MS:MS_COMMENTS alignment across all samples was achieved using the ChromeAlign node, with a MS:MS_COMMENTS pooled quality control (QC) sample serving as the reference. The pooled QC MS:MS_COMMENTS sample was prepared by combining equal aliquots from all biological samples. It MS:MS_COMMENTS was 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_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples C13-1H-Cont-dist-1 C13-1H-Cont-dist-2 C13-1H-Cont-dist-3 C13-1H-Cont-dist-1 C13-1H-KO-dist-1 C13-1H-KO-dist-2 C13-1H-KO-dist-3 C13-1H-KO-dist-4 C13-2H-Cont-dist-1 C13-2H-Cont-dist-2 C13-2H-Cont-dist-3 C13-2H-Cont-dist-1 C13-2H-KO-dist-1 C13-2H-KO-dist-2 C13-2H-KO-dist-3 C13-2H-KO-dist-4 Factors Genotype:Wild-type | Treatment:13C Glc | Time:1H | Sample source:colon Genotype:Wild-type | Treatment:13C Glc | Time:1H | Sample source:colon Genotype:Wild-type | Treatment:13C Glc | Time:1H | Sample source:colon Genotype:Wild-type | Treatment:13C Glc | Time:1H | Sample source:colon Genotype:TIGAR-knockout | Treatment:13C Glc | Time:1H | Sample source:colon Genotype:TIGAR-knockout | Treatment:13C Glc | Time:1H | Sample source:colon Genotype:TIGAR-knockout | Treatment:13C Glc | Time:1H | Sample source:colon Genotype:TIGAR-knockout | Treatment:13C Glc | Time:1H | Sample source:colon Genotype:Wild-type | Treatment:13C Glc | Time:2H | Sample source:colon Genotype:Wild-type | Treatment:13C Glc | Time:2H | Sample source:colon Genotype:Wild-type | Treatment:13C Glc | Time:2H | Sample source:colon Genotype:Wild-type | Treatment:13C Glc | Time:2H | Sample source:colon Genotype:TIGAR-knockout | Treatment:13C Glc | Time:2H | Sample source:colon Genotype:TIGAR-knockout | Treatment:13C Glc | Time:2H | Sample source:colon Genotype:TIGAR-knockout | Treatment:13C Glc | Time:2H | Sample source:colon Genotype:TIGAR-knockout | Treatment:13C Glc | Time:2H | Sample source:colon 2-phosphoglyceric acid_0 8957169 9297784 8499134 9363096 19961540 20714936 20538749 20146854 19099472 16487422 12474445 14295917 10707342 9971554 7508681 8140446 2-phosphoglyceric acid_1 225533 234668 352909 184039 1651132 1216542 1224053 1174775 1133115 911213 761914 734512 587304 704670 425453 553247 2-phosphoglyceric acid_2 343001 0 0 0 1205360 1049326 848415 950753 951712 873905 666579 709770 506244 440656 349606 419975 2-phosphoglyceric acid_3 1748693 1804153 1869454 2024743 5341948 4617069 4598993 4330306 6422385 5415025 3853589 4149088 3296906 2835868 2114712 2504536 3-phosphoglyceric acid_0 5400899 5323066 5332369 4942156 23582607 26985470 27442074 28924345 6777304 5154510 3105998 3000570 3165135 2222792 2172478 1700171 3-phosphoglyceric acid_1 224641 265326 141577 216664 1548314 1729267 1474975 1724252 332353 352514 55869 180119 236499 160223 20938 34465 3-phosphoglyceric acid_2 219092 142654 142410 158044 1058876 1439708 1434769 1603574 300765 230846 90864 142687 219203 82046 0 24090 3-phosphoglyceric acid_3 1178908 1469694 1099814 1110041 6343951 8345572 9027095 8216571 2473102 1622117 1094397 1034156 1149116 811821 573663 626873 6-Phosphogluconic acid_0 833531 735224 668469 663970 3110650 2834412 2306822 2580305 61576 41939 0 23153 12812 0 0 0 6-Phosphogluconic acid_1 45620 11848 15237 6465 122632 169443 136088 70135 169001 161395 142389 114581 88334 105438 99132 89249 6-Phosphogluconic acid_2 0 0 0 0 55206 51245 26951 56454 147961 128015 151423 165496 34031 14560 19781 25824 6-Phosphogluconic acid_3 4943 21452 0 4182 50366 62341 48713 53105 128447 178758 158965 110332 31940 26153 62204 67010 6-Phosphogluconic acid_4 0 0 0 4293 15588 7506 8311 5723 20671 16145 0 8054 9204 15389 0 0 6-Phosphogluconic acid_5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6-Phosphogluconic acid_6 85012 98781 85366 83241 66797 97058 73958 39189 132069 109438 91658 150460 145134 137723 134410 235633 Dihydroxyacetone phosphate_0 18774427 17309551 16618541 17590146 28121978 28105674 27319599 27620204 25412122 20074727 6055190 9206161 33014058 25434321 9595186 11171234 Dihydroxyacetone phosphate_1 745970 921668 899766 940380 2694267 2333200 2516856 2425054 1784522 1050273 177625 433384 2431111 1898682 752582 706452 Dihydroxyacetone phosphate_2 636625 657502 561070 632459 1765643 1621167 1694658 1762478 1296636 983851 163004 303687 1724007 1339428 185895 493951 Dihydroxyacetone phosphate_3 2940896 3015588 3004764 2961031 6920599 7062627 6894715 6948448 6353205 4566790 1275310 1989467 8289142 6438897 2453303 3281051 Erythrose, 4-phosphate_0 525741 623602 618941 569785 863440 914323 885002 1028518 307425 283127 245438 260171 341042 402017 255493 320468 Erythrose, 4-phosphate_1 7593 19456 0 128 0 0 0 0 46393 35226 32715 31413 51945 52811 34917 42766 Erythrose, 4-phosphate_2 0 0 0 0 0 0 0 0 29599 24448 26362 19630 30153 35913 25900 25238 Erythrose, 4-phosphate_3 0 0 0 0 0 0 0 0 65964 59463 50770 51880 76274 83673 60962 71231 Erythrose, 4-phosphate_4 0 0 0 0 0 0 0 0 14617 12724 0 10201 13712 18458 6987 0 Fructose-6-phosphate_0 5391173 5109313 5260853 5308777 10331156 10138160 10815049 10460082 10189142 9669039 6353137 7147071 10359001 9411679 7070420 7989424 Fructose-6-phosphate_1 457177 556033 511315 548096 1941898 1717806 1838244 2003883 1810658 1700191 993147 1142373 1846496 1771059 1157046 1140511 Fructose-6-phosphate_2 359922 413515 385031 408306 1352111 1407010 1477789 1360027 1301649 1061109 643413 1026047 1015766 1108191 794587 767577 Fructose-6-phosphate_3 1266733 1368117 1324248 1341279 3077271 3250639 3495340 3363607 3628812 3294789 1956496 2438910 3029147 2785285 1619361 2284668 Fructose-6-phosphate_4 193023 196944 220501 212133 525483 457089 428053 579482 595267 586478 592142 365321 465876 438526 332980 619433 Fructose-6-phosphate_5 134317 161522 148491 164375 344875 283153 355709 348364 411231 335887 237340 305747 266898 321920 184486 241687 Fructose-6-phosphate_6 1156291 1112476 1221069 1183605 2116344 2076677 2049304 2095986 2488934 2537260 1614815 1762322 2063264 2047785 1487534 1713519 Glucose 6-phosphate_0 2664437 2510470 2705890 2748463 9596315 9627631 9473372 9666446 15843047 13931513 9297894 9106236 29806274 24380080 17547430 18892597 Glucose 6-phosphate_1 235349 209136 192378 200084 1598425 1594827 1590507 1701352 2815383 2449699 1453483 1455521 5312980 4587764 2871566 2696968 Glucose 6-phosphate_2 100850 106029 119391 141078 1107061 973323 1152369 1099983 2023928 1528885 941643 1307308 2922695 2870665 1972012 1815089 Glucose 6-phosphate_3 389056 403069 482030 418944 2084515 1920869 1931975 2133785 5642421 4747256 2863355 3107467 8715858 7215021 4018943 5402556 Glucose 6-phosphate_4 57001 54909 41073 42626 359039 441580 376591 379354 925577 845019 866606 465464 1340480 1135961 826393 1464773 Glucose 6-phosphate_5 22405 35682 45929 41833 215365 234883 244478 233084 639421 483958 347350 389559 767953 833903 457859 571518 Glucose 6-phosphate_6 410635 406098 443254 392552 1321481 1267260 1312674 1306221 3870032 3655780 2363302 2245412 5936692 5304596 3691776 4051960 Glyceraldehyde 3-phosphate_0 17502812 18511234 16610776 16454668 19747460 19160514 19185949 18809404 327339 46575 0 0 388716 204929 0 0 Glyceraldehyde 3-phosphate_1 30263 31718 66323 30290 186796 194833 182231 173777 65309 35035 4 5 33601 44847 4 5 Glyceraldehyde 3-phosphate_2 82372 69364 54145 22462 193291 174406 202089 217426 208756 110795 645635 921801 182852 0 748473 902263 Glyceraldehyde 3-phosphate_3 217816 211143 252877 255211 823131 816219 754433 812867 205965 72281 63722 56185 206282 193006 25823 60785 Lactic acid_0 443660913 536545406 528677106 505446803 779655008 896166626 924854132 928260118 992553204 1027104432 1010912083 1041696036 1016470153 1094503111 1015842093 1140884053 Lactic acid_1 37095302 38323305 37761305 35384205 80653713 81650535 69765018 77052609 79119207 88862316 74287012 75198152 104216107 114419617 108085608 113693538 Lactic acid_2 306118009 32034806 31565003 28777412 67374404 70879404 70381317 65456407 71184415 69009982 66511293 66750148 91805926 92349105 88619108 85909907 Lactic acid_3 118531707 118833812 117091102 127163707 262198016 276970212 277590013 281719305 261784403 267068917 259249785 263197809 359610135 375575106 376177908 412202910 Phosphoenolpyruvic acid_0 8052505 8007485 7471990 8028086 13850847 13796780 13309204 13099019 4175961 3162314 1880899 1979178 2550243 2031546 1117687 1118015 Phosphoenolpyruvic acid_1 292812 337889 292642 230627 949542 864285 858174 902094 166178 134270 53823 51400 91310 42876 0 33800 Phosphoenolpyruvic acid_2 225034 236882 239151 244906 723686 707556 674669 707598 189182 124776 32759 18013 66062 35113 0 0 Phosphoenolpyruvic acid_3 1963976 1779561 1863422 1637822 3732120 3663468 3682614 3659035 1405293 1000669 522381 565341 754755 557036 51288 318280 Pyruvic acid_0 758859 764991 812714 771099 6321240 6354144 6168932 6093699 4563726 4308230 4314942 4015929 4505275 4620185 4426007 4306656 Pyruvic acid_1 0 0 0 0 551996 473680 520180 547000 368796 351335 246365 266236 259958 274557 254492 235560 Pyruvic acid_2 0 0 0 0 437694 398074 460992 383939 215710 495539 763697 526732 674977 879966 221056 392748 Pyruvic acid_3 162960 151924 155427 163627 2011430 1821040 1915278 1871680 1176076 1198368 1128747 1163056 924135 868347 995472 918032 Ribose 5-phosphate_0 4728300 4591836 4856352 4919235 8132947 7321925 8103950 8216199 9296690 9478247 5921580 6836470 11706738 12047132 8449366 8993056 Ribose 5-phosphate_1 113218 134731 117785 55925 441872 605014 467606 340988 609342 526871 357771 369787 645995 612880 385243 487979 Ribose 5-phosphate_2 81808 76033 0 0 378576 411144 477214 521686 765465 538737 474001 569739 780052 721804 590192 557683 Ribose 5-phosphate_3 345086 350802 440255 304790 883934 805053 831801 797333 1273741 1348456 1013803 982331 1610774 1585406 1144335 1317567 Ribose 5-phosphate_4 0 0 0 0 26992 48966 0 16275 117531 82820 0 26451 78426 0 52792 88186 Ribose 5-phosphate_5 0 0 0 0 84846 0 35171 116849 215921 245550 115001 239940 303508 252031 249577 252885 Sedoheptulose 7-phosphate_0 2918868 2752639 2600557 2669035 6154391 6269604 5862704 5898019 4309044 3970819 2570512 2697488 5021167 4461855 3074477 3226325 Sedoheptulose 7-phosphate_1 182879 209544 260325 279391 999004 997263 941100 957592 677318 553956 344124 363819 676874 620593 347838 413390 Sedoheptulose 7-phosphate_2 128344 154298 149992 134325 707045 758628 778468 826939 590025 548051 309840 325577 533782 584129 327565 332748 Sedoheptulose 7-phosphate_3 378719 344033 365281 339246 1038496 948542 964623 870555 723887 661911 426622 401225 681696 637704 385288 461723 Sedoheptulose 7-phosphate_4 99135 63322 69399 80693 468003 443087 445857 486103 310639 271615 124889 209679 260213 176068 99489 135643 Sedoheptulose 7-phosphate_5 8194 0 12863 13029 119276 141600 97760 98978 133589 115401 73628 66255 143334 94492 26856 38549 Sedoheptulose 7-phosphate_6 0 0 0 0 53918 67473 42621 62729 37255 25692 0 16522 20574 21458 0 0 Sedoheptulose 7-phosphate_7 0 27405 26520 0 89760 59821 84293 77091 61576 41939 0 23153 12812 0 0 0 Xylulose 5-phosphate_0 12548666 12561278 12866608 12477175 8195189 8325058 8291072 8464723 12066836 10883856 7421134 8006615 14899592 12840294 8837016 9705815 Xylulose 5-phosphate_1 63046 71743 109702 148235 95106 247340 0 1405 243971 230263 0 62278 242801 173214 136004 133378 Xylulose 5-phosphate_2 0 0 0 0 0 39416 0 0 280833 160811 0 69506 275663 156378 0 0 Xylulose 5-phosphate_3 0 0 0 0 0 0 0 0 0 226239 67428 0 0 97128 0 0 Xylulose 5-phosphate_4 0 0 0 0 0 0 0 0 39032 36551 0 73652 0 0 0 0 Xylulose 5-phosphate_5 0 0 0 0 0 0 0 0 204477 158472 74848 96084 119264 0 56607 48718 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Standardized Name formula m/z ratio retention index PubChem ID HMDB ID KEGG ID ChEBI ID InChI Key SMILES Classification Category 2-phosphoglyceric acid_0 2-Phosphoglyceric acid C3 H7 O7 P 184.9857 6.00 59 HMDB0000362 24344 LCTONWCANYUPML-UHFFFAOYSA-N OCC(OP(O)(O)=O)C(O)=O Organic oxygen compounds 2-phosphoglyceric acid_1 2-Phosphoglyceric acid 185.9890 6.00 2-phosphoglyceric acid_2 2-Phosphoglyceric acid 186.9923 6.00 2-phosphoglyceric acid_3 2-Phosphoglyceric acid 187.9956 6.00 3-phosphoglyceric acid_0 3-Phosphoglyceric acid C3 H7 O7 P 184.9857 6.10 724 HMDB0000807 C00597 17050 KTVPXOYAKDPRHY-AIHAYLRMSA-N OC(COP(O)(O)=O)C(O)=O Organic oxygen compounds 3-phosphoglyceric acid_1 3-Phosphoglyceric acid 185.9890 6.10 3-phosphoglyceric acid_2 3-Phosphoglyceric acid 186.9923 6.10 3-phosphoglyceric acid_3 3-Phosphoglyceric acid 187.9956 6.10 6-Phosphogluconic acid_0 6-Phosphogluconic acid C6 H13 O10 P 275.0173 6.39 91493 HMDB0001316 C00345 48928 GNGACRATGGDKBX-UHFFFAOYSA-N O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O Organic oxygen compounds 6-Phosphogluconic acid_1 6-Phosphogluconic acid 276.0206 6.39 6-Phosphogluconic acid_2 6-Phosphogluconic acid 277.0239 6.39 6-Phosphogluconic acid_3 6-Phosphogluconic acid 278.0272 6.39 6-Phosphogluconic acid_4 6-Phosphogluconic acid 279.0305 6.39 6-Phosphogluconic acid_5 6-Phosphogluconic acid 280.0338 6.39 6-Phosphogluconic acid_6 6-Phosphogluconic acid 281.0371 6.39 Dihydroxyacetone phosphate_0 Dihydroxyacetone phosphate C3 H7 O6 P 168.9908 5.45 668 HMDB0001473 C00111 16108 CBIDVWSRUUODHL-OVHBTUCOSA-N OCC(=O)COP(O)(O)=O Organic oxygen compounds Dihydroxyacetone phosphate_1 Dihydroxyacetone phosphate 169.9941 5.45 Dihydroxyacetone phosphate_2 Dihydroxyacetone phosphate 170.9974 5.45 Dihydroxyacetone phosphate_3 Dihydroxyacetone phosphate 172.0007 5.44 Erythrose, 4-phosphate_0 D-Erythrose 4-phosphate C4 H9 O7 P 199.0014 3.72 122357 HMDB0001321 C00279 48153 FNZLKVNUWIIPSJ-RFZPGFLSSA-N O[C@H](COP(O)(O)=O)[C@@H](O)C=O Organic oxygen compounds Erythrose, 4-phosphate_1 D-Erythrose 4-phosphate 200.0047 3.72 Erythrose, 4-phosphate_2 D-Erythrose 4-phosphate 201.0080 3.72 Erythrose, 4-phosphate_3 D-Erythrose 4-phosphate 202.0113 3.71 Erythrose, 4-phosphate_4 D-Erythrose 4-phosphate 203.0146 3.71 Fructose-6-phosphate_0 Fructose-6-phosphate C6 H13 O9 P 259.0224 5.78 69507 HMDB0000124 C00085 15946 OSJPPGNTCRNQQC-UHFFFAOYSA-N OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O Organic oxygen compounds Fructose-6-phosphate_1 Fructose-6-phosphate 260.0257 5.78 Fructose-6-phosphate_2 Fructose-6-phosphate 261.0290 5.78 Fructose-6-phosphate_3 Fructose-6-phosphate 262.0323 5.78 Fructose-6-phosphate_4 Fructose-6-phosphate 263.0356 5.78 Fructose-6-phosphate_5 Fructose-6-phosphate 264.0389 5.78 Fructose-6-phosphate_6 Fructose-6-phosphate 265.0422 5.78 Glucose 6-phosphate_0 Glucose 6-phosphate C6 H13 O9 P 259.0224 6.02 5958 HMDB0001401 C00092 4170 DTBNBXWJWCWCIK-UHFFFAOYSA-N OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O Organic oxygen compounds Glucose 6-phosphate_1 Glucose 6-phosphate 260.0257 6.02 Glucose 6-phosphate_2 Glucose 6-phosphate 261.0290 6.02 Glucose 6-phosphate_3 Glucose 6-phosphate 262.0323 6.02 Glucose 6-phosphate_4 Glucose 6-phosphate 263.0356 6.02 Glucose 6-phosphate_5 Glucose 6-phosphate 264.0389 6.02 Glucose 6-phosphate_6 Glucose 6-phosphate 265.0422 6.02 Glyceraldehyde 3-phosphate_0 Glyceraldehyde 3-phosphate C3 H7 O6 P 168.9908 5.83 439168 HMDB0001112 C00118 29052 GSXOAOHZAIYLCY-HSUXUTPPSA-N O[C@H](COP(O)(O)=O)C=O Organic oxygen compounds Glyceraldehyde 3-phosphate_1 Glyceraldehyde 3-phosphate 169.9941 5.83 Glyceraldehyde 3-phosphate_2 Glyceraldehyde 3-phosphate 170.9974 5.83 Glyceraldehyde 3-phosphate_3 Glyceraldehyde 3-phosphate 172.0007 5.83 Lactic acid_0 Lactic acid C3 H6 O3 89.0244 2.62 107689 HMDB0000190 C00186 422 NGHMDNPXVRFFGS-IUYQGCFVSA-N C[C@H](O)C(O)=O Organic acids and derivatives Lactic acid_1 Lactic acid 90.0277 2.62 Lactic acid_2 Lactic acid 91.0311 2.62 Lactic acid_3 Lactic acid 92.0344 2.62 Phosphoenolpyruvic acid_0 Phosphoenolpyruvic acid C3 H5 O6 P 166.9751 6.33 1005 HMDB0000263 C00074 44897 LXJXRIRHZLFYRP-VKHMYHEASA-N OC(=O)C(=C)OP(O)(O)=O Organic acids and derivatives Phosphoenolpyruvic acid_1 Phosphoenolpyruvic acid 167.9784 6.33 Phosphoenolpyruvic acid_2 Phosphoenolpyruvic acid 168.9817 6.33 Phosphoenolpyruvic acid_3 Phosphoenolpyruvic acid 169.9850 6.33 Pyruvic acid_0 Pyruvic acid C3 H4 O3 87.0087 4.54 1060 HMDB0000243 C00022 32816 NBSCHQHZLSJFNQ-GASJEMHNSA-N CC(=O)C(O)=O Organic acids and derivatives Pyruvic acid_1 Pyruvic acid 88.0120 4.54 Pyruvic acid_2 Pyruvic acid 89.0153 4.54 Pyruvic acid_3 Pyruvic acid 90.0186 4.54 Ribose 5-phosphate_0 D-Ribose 5-phosphate C5 H11 O8 P 229.0118 5.61 440101 HMDB0001548 C00117 18189 BIRSGZKFKXLSJQ-SQOUGZDYSA-N O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O Organic oxygen compounds Ribose 5-phosphate_1 D-Ribose 5-phosphate 230.0151 5.61 Ribose 5-phosphate_2 D-Ribose 5-phosphate 231.0184 5.61 Ribose 5-phosphate_3 D-Ribose 5-phosphate 232.0217 5.61 Ribose 5-phosphate_4 D-Ribose 5-phosphate 233.0250 5.61 Ribose 5-phosphate_5 D-Ribose 5-phosphate 234.0283 5.61 Sedoheptulose 7-phosphate_0 D-Sedoheptulose 7-phosphate C7 H15 O10 P 289.0330 5.80 92042786 HMDB0001068 C05382 133983 GXIURPTVHJPJLF-UHFFFAOYSA-N OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O Organic oxygen compounds Sedoheptulose 7-phosphate_1 D-Sedoheptulose 7-phosphate 290.0363 5.80 Sedoheptulose 7-phosphate_2 D-Sedoheptulose 7-phosphate 291.0396 5.80 Sedoheptulose 7-phosphate_3 D-Sedoheptulose 7-phosphate 292.0429 5.80 Sedoheptulose 7-phosphate_4 D-Sedoheptulose 7-phosphate 293.0462 5.81 Sedoheptulose 7-phosphate_5 D-Sedoheptulose 7-phosphate 294.0495 5.81 Sedoheptulose 7-phosphate_6 D-Sedoheptulose 7-phosphate 295.0528 5.81 Sedoheptulose 7-phosphate_7 D-Sedoheptulose 7-phosphate 296.0561 5.81 Xylulose 5-phosphate_0 Xylulose 5-phosphate C5 H11 O8 P 229.0118 5.42 439190 HMDB0000868 C00231 16332 JVTAAEKCZFNVCJ-REOHCLBHSA-N OCC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O Organic oxygen compounds Xylulose 5-phosphate_1 Xylulose 5-phosphate 230.0151 5.42 Xylulose 5-phosphate_2 Xylulose 5-phosphate 231.0184 5.42 Xylulose 5-phosphate_3 Xylulose 5-phosphate 232.0217 5.43 Xylulose 5-phosphate_4 Xylulose 5-phosphate 233.0250 5.43 Xylulose 5-phosphate_5 Xylulose 5-phosphate 234.0283 5.44 METABOLITES_END #END