#METABOLOMICS WORKBENCH ychen209_20231014_221515 DATATRACK_ID:4401 STUDY_ID:ST002936 ANALYSIS_ID:AN004816 PROJECT_ID:PR001819 VERSION 1 CREATED_ON October 18, 2023, 7:57 am #PROJECT PR:PROJECT_TITLE O-GlcNAcase activity maintains stress granules for proximity-enhanced ATP PR:PROJECT_TITLE production to ensure recovery from stress PR:PROJECT_SUMMARY Accurate disassembly of stress granules (SGs) after environmental stimuli PR:PROJECT_SUMMARY release is essential for cells to maintain homeostasis , which requires PR:PROJECT_SUMMARY ATP-consuming processes. However, the molecular mechanism whereby regulation of PR:PROJECT_SUMMARY SGs programmatically disassembly and ATP restoration remain poorly understood in PR:PROJECT_SUMMARY mammalian cells. Here we found that defect of OGA in cells leads to aggregates PR:PROJECT_SUMMARY formation, severe autophagy and eventually apoptosis during stress recovery. PR:PROJECT_SUMMARY OGA, which localized in SGs, had no effect on SGs formation but could protect PR:PROJECT_SUMMARY SGs from rapid disassembly during stress recovery stage. Then the SGs localized PR:PROJECT_SUMMARY glycolysis-related enzymes were reserved and concentrated in SGs during stress PR:PROJECT_SUMMARY release for ATP production in a proximity manner, which was vital to guarantee PR:PROJECT_SUMMARY cells resistant to stress and survival during recovery. Finally, supplementation PR:PROJECT_SUMMARY of ATP to OGA knockdown cells during stress recovery significantly rescue cell PR:PROJECT_SUMMARY from aggregates, autophagy and apoptosis. Together, these results describe a PR:PROJECT_SUMMARY brand new mechanism on how OGA regulates the programmed disassembly of stress PR:PROJECT_SUMMARY granules and restoration of ATP to safeguard cell viability in a very precisely PR:PROJECT_SUMMARY programmed process, whose rate is rigorous regulated. PR:INSTITUTE Zhejiang University PR:DEPARTMENT Life Sciences Institute PR:LABORATORY Shixian Lin PR:LAST_NAME Chen PR:FIRST_NAME Yulin PR:ADDRESS Life Sciences Institute, Zhejiang University, Hangzhou, Zhejiang province, China PR:EMAIL ychen209@qq.com PR:PHONE 18868107794 #STUDY ST:STUDY_TITLE O-GlcNAcase activity maintains stress granules for proximity-enhanced ATP ST:STUDY_TITLE production to ensure recovery from stress (Part 2) ST:STUDY_SUMMARY Accurate disassembly of stress granules (SGs) after environmental stimuli ST:STUDY_SUMMARY release is essential for cells to maintain homeostasis , which requires ST:STUDY_SUMMARY ATP-consuming processes. However, the molecular mechanism whereby regulation of ST:STUDY_SUMMARY SGs programmatically disassembly and ATP restoration remain poorly understood in ST:STUDY_SUMMARY mammalian cells. Here we found that defect of OGA in cells leads to aggregates ST:STUDY_SUMMARY formation, severe autophagy and eventually apoptosis during stress recovery. ST:STUDY_SUMMARY OGA, which localized in SGs, had no effect on SGs formation but could protect ST:STUDY_SUMMARY SGs from rapid disassembly during stress recovery stage. Then the SGs localized ST:STUDY_SUMMARY glycolysis-related enzymes were reserved and concentrated in SGs during stress ST:STUDY_SUMMARY release for ATP production in a proximity manner, which was vital to guarantee ST:STUDY_SUMMARY cells resistant to stress and survival during recovery. Finally, supplementation ST:STUDY_SUMMARY of ATP to OGA knockdown cells during stress recovery significantly rescue cell ST:STUDY_SUMMARY from aggregates, autophagy and apoptosis. Together, these results describe a ST:STUDY_SUMMARY brand new mechanism on how OGA regulates the programmed disassembly of stress ST:STUDY_SUMMARY granules and restoration of ATP to safeguard cell viability in a very precisely ST:STUDY_SUMMARY programmed process, whose rate is rigorous regulated. This is a continuation of ST:STUDY_SUMMARY study ST002927 where a different set precursor/product ions were chosen for MS. ST:INSTITUTE Zhejiang University ST:DEPARTMENT Life Sciences Institute ST:LABORATORY Shixian Lin ST:LAST_NAME Chen ST:FIRST_NAME Yulin ST:ADDRESS Life Sciences Institute, Zhejiang University, Hangzhou, Zhejiang province, China ST:EMAIL ychen209@qq.com ST:PHONE 18868107794 #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]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - QC-1 Factor:QC RAW_FILE_NAME=00QC; Other=QC-1 SUBJECT_SAMPLE_FACTORS - QC-2 Factor:QC RAW_FILE_NAME=00QC; Other=QC-2 SUBJECT_SAMPLE_FACTORS - QC-3 Factor:QC RAW_FILE_NAME=00QC; Other=QC-3 SUBJECT_SAMPLE_FACTORS - C1 Factor:noStressHeLa RAW_FILE_NAME=01C1; Other=noStressHeLa-1 SUBJECT_SAMPLE_FACTORS - C2 Factor:noStressHeLa RAW_FILE_NAME=02C2; Other=noStressHeLa-2 SUBJECT_SAMPLE_FACTORS - C3 Factor:noStressHeLa RAW_FILE_NAME=03C3; Other=noStressHeLa-3 SUBJECT_SAMPLE_FACTORS - C4 Factor:noStressKDOGA RAW_FILE_NAME=04C4; Other=noStressKDOGA-1 SUBJECT_SAMPLE_FACTORS - C5 Factor:noStressKDOGA RAW_FILE_NAME=05C5; Other=noStressKDOGA-2 SUBJECT_SAMPLE_FACTORS - C6 Factor:noStressKDOGA RAW_FILE_NAME=06C6; Other=noStressKDOGA-3 SUBJECT_SAMPLE_FACTORS - C7 Factor:StressHeLa RAW_FILE_NAME=07C7; Other=StressHeLa-1 SUBJECT_SAMPLE_FACTORS - C8 Factor:StressHeLa RAW_FILE_NAME=08C8; Other=StressHeLa-2 SUBJECT_SAMPLE_FACTORS - C9 Factor:StressHeLa RAW_FILE_NAME=09C9; Other=StressHeLa-3 SUBJECT_SAMPLE_FACTORS - C10 Factor:StressKDOGA RAW_FILE_NAME=10C10; Other=StressKDOGA-1 SUBJECT_SAMPLE_FACTORS - C11 Factor:StressKDOGA RAW_FILE_NAME=11C11; Other=StressKDOGA-2 SUBJECT_SAMPLE_FACTORS - C12 Factor:StressKDOGA RAW_FILE_NAME=12C12; Other=StressKDOGA-3 SUBJECT_SAMPLE_FACTORS - C13 Factor:RecoveryHeLa RAW_FILE_NAME=13C13; Other=RecoveryHeLa-1 SUBJECT_SAMPLE_FACTORS - C14 Factor:RecoveryHeLa RAW_FILE_NAME=14C14; Other=RecoveryHeLa-2 SUBJECT_SAMPLE_FACTORS - C15 Factor:RecoveryHeLa RAW_FILE_NAME=15C15; Other=RecoveryHeLa-3 SUBJECT_SAMPLE_FACTORS - C16 Factor:RecoveryKDOGA RAW_FILE_NAME=16C16; Other=RecoveryKDOGA-1 SUBJECT_SAMPLE_FACTORS - C17 Factor:RecoveryKDOGA RAW_FILE_NAME=17C17; Other=RecoveryKDOGA-2 SUBJECT_SAMPLE_FACTORS - C18 Factor:RecoveryKDOGA RAW_FILE_NAME=18C18; Other=RecoveryKDOGA-3 #COLLECTION CO:COLLECTION_SUMMARY Care was taken to quench cells quickly to minimize oxidation and degradation. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY HeLa cells of shControl or shOGA were treated with no stress, stress by 1 M TR:TREATMENT_SUMMARY sorbitol for 1 hr, or recovery from stress for 2 hr. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Briefly, equal confluency of cells in 6-well plate with 3 biological replicates SP:SAMPLEPREP_SUMMARY were rinsed by 1 mL HPLC-grade water rapidly and immediately quenched by SP:SAMPLEPREP_SUMMARY directly added by 1 mL liquid nitrogen to the plate. Then, 1 mL ice-cold 90% MC SP:SAMPLEPREP_SUMMARY buffer (MC, 9: 1 MeOH: CHCl3. 90% MC, 9 : 1 MC: water) with 5 µM methionine SP:SAMPLEPREP_SUMMARY sulfone as internal signal was added to each well of plate and the cells were SP:SAMPLEPREP_SUMMARY scraped and transferred to1.5-mL tubes. Extracts were centrifuged at 4 ℃ for 5 SP:SAMPLEPREP_SUMMARY min at 16,000 xg and the supernatants were transferred to new clean 1.5-mL tubes SP:SAMPLEPREP_SUMMARY and equal volume of each sample was pooled for the QC sample. Finally, the SP:SAMPLEPREP_SUMMARY extracts were dried using vacuum concentrator system and store at -80 ℃ until SP:SAMPLEPREP_SUMMARY analysis. For targeted analysis, the dried extracts were resuspended by 100 µL SP:SAMPLEPREP_SUMMARY 60% acetonitrile and centrifuged at 4 ℃ for 15 min at 15,000 xg after 30 min SP:SAMPLEPREP_SUMMARY incubation at 4 ℃. Only the supernatant was transferred to autosampler vials SP:SAMPLEPREP_SUMMARY for MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Shimadzu 20AD CH:COLUMN_NAME Merck SeQuant ZIC-HILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% water; 20 mM ammonium carbonate CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT 0.01 min 80% B, 20 min 20% B, 20.5 min 80% B, 24 min 80% B. CH:FLOW_RATE 0.15 mL/min CH:COLUMN_TEMPERATURE 45 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex Triple Quad 5500+ MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS The raw data were extracted with the software Analyst v1.7.2 and OS v1.7. This MS:MS_COMMENTS is a continuation of study ST002927 where a different set precursor/product ions MS:MS_COMMENTS were chosen for MS. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak intensity MS_METABOLITE_DATA_START Samples QC-1 QC-2 QC-3 C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 C17 C18 Factors Factor:QC Factor:QC Factor:QC Factor:noStressHeLa Factor:noStressHeLa Factor:noStressHeLa Factor:noStressKDOGA Factor:noStressKDOGA Factor:noStressKDOGA Factor:StressHeLa Factor:StressHeLa Factor:StressHeLa Factor:StressKDOGA Factor:StressKDOGA Factor:StressKDOGA Factor:RecoveryHeLa Factor:RecoveryHeLa Factor:RecoveryHeLa Factor:RecoveryKDOGA Factor:RecoveryKDOGA Factor:RecoveryKDOGA glyoxylate 46270.45776 43302.7969 9398.82278 5608.297769 N/A 31849.34614 14724.70007 39477.81485 N/A 6986.572495 11292.50987 15476.8407 73167.93666 12676.0203 46964.30665 18935.69095 34577.74024 26182.64137 13539.37552 43899.21853 14309.12686 glycolate 23284.06631 3740.308762 N/A 98021.74625 93862.80326 35943.66256 43587.17805 23235.59851 41117.09796 N/A 21041.02817 N/A N/A 1403 N/A N/A N/A N/A N/A N/A N/A pyruvate 899687.3966 933717.3714 848559.987 448560.0579 390005.0229 352362.1054 331577.386 328011.5007 253363.798 509851.3486 499555.1285 484365.1487 612782.1039 462496.7083 684424.3631 1491778.034 763539.9281 200028.6533 1484415.578 1593811.76 660967.2569 lactate 13152951.85 13105714.16 13048310.91 31900858.95 24447921.2 35678729.77 18706523.83 13128999.19 9359520.421 7837700.932 7634982.156 7226734.348 11235005.16 7337812.888 6072360.82 23237418.25 9877877.056 13856034.98 12161209.84 17541125 8942884.735 2-oxobutanoate/acetoacetate 1060359.587 N/A 39303.642 85571.27265 3147347.412 1749684.974 481620.2181 1137908.492 537851.1143 N/A N/A 7014.733213 N/A 52413.27147 55835.8013 N/A N/A N/A N/A N/A 13097.005 glycerate 44354.85035 64537.54371 52846.59339 34135.63727 18731.63355 38790.11714 21529.57875 34625.14276 29927.48034 52835.36661 54685.2582 53795.06458 86505.41171 67326.65815 91158.44337 49261.61493 24785.24854 36005.22581 19079.071 40894.77666 13118.97735 uracil 70019.26558 106964.5333 97973.88261 35388.1167 34516.40962 86729.7942 76478.26994 53072.05134 49795.5118 98692.16307 103446.3215 132739.8929 332964.5684 327490.1627 319795.7264 20734.99798 130809.743 43176.83567 35661.51867 41612.7879 13169.64795 fumarate 1550878.892 N/A 7950.801 220049.9627 2347279.523 4628817.102 5660216.572 195223.9758 622086.7054 N/A 130549.6961 N/A 43030.18844 12628.40286 N/A N/A N/A N/A 1870.199 4209 2806 Maleic acid 514391.8164 698022.3586 676215.9309 729188.8291 660572.0281 1373139.471 817213.5823 600135.3882 485787.2516 1335809.775 1123509.917 1234310.8 886105.3911 857483.686 561926.4647 621603.7536 491440.9879 573005.6109 330666.5719 364336.4987 431702.5891 2-keto-isovalerate 741948.7768 723219.143 737788.2302 809378.4852 886150.7954 1334099.958 778968.7562 506754.1684 712750.7132 1329220.939 985032.4768 1410667.536 924614.0824 704680.6603 652636.7024 597315.7157 454111.4648 509553.5842 331330.9545 228800.3503 311294.1429 Guanidoacetic acid 44528.17761 51287.58307 39302.09049 34841.25251 34448.09306 47702.88528 69499.70302 46273.92309 44877.24906 18272.11417 8182.278056 27822.73896 61242.95171 15552.01286 14962.97719 61565.13737 29421.9039 41154.08795 21041.25135 26658.20086 23379.42537 succinate 649795.4612 632479.8904 822429.1685 591277.7909 432836.8514 582329.3985 471637.402 435825.1121 588744.7953 1670847.517 1538390.986 1581765.611 1066634.867 837885.658 893525.2713 987093.549 603062.0472 605347.4174 667060.5175 859787.5094 467225.544 Methylmalonic acid 866910.9093 877158.1183 1171755.827 674570.0938 852230.5314 890999.1697 554596.8855 535320.4787 412343.9604 2083868.919 1937317.944 1943266.712 1346361.576 1127449.52 1050278.084 1302872.665 658102.6033 940309.929 915740.6909 1119832.905 465854.0736 3-S-methylthiopropionate 2804.597 N/A N/A N/A 6077.611504 8857.446715 N/A N/A N/A N/A N/A N/A N/A N/A 1870.199 N/A N/A N/A N/A N/A N/A nicotinate 303842.9389 N/A N/A 109265.8799 114348.6544 544898.5233 217541.1024 8480.139171 245616.7806 N/A N/A N/A 2966.119507 8419.402978 13270.69761 N/A N/A N/A N/A N/A N/A taurine 8399509.559 8524290.732 9686895.776 16162874.14 13192504.24 20368202.05 14015936.44 10369241.79 10619837.14 10832308.38 10011012.14 10983796.2 12725451.76 10309519.25 9923678.474 2890035.052 1780248.835 3022653.995 655213.0015 777007.4478 538625.6745 Pyroglutamic acid 477964.3971 513767.9888 501610.3271 768049.87 529041.5717 729630.9032 499251.1209 315746.131 273665.8065 345629.9717 297536.4354 303239.678 361616.0684 354064.8317 261917.2697 1445790.695 587044.9854 906575.1356 974184.7596 1223600.491 531272.0428 Citraconic acid 516567.2198 N/A N/A 123914.2881 815805.2902 341658.0184 96106.29545 67458.53956 190156.9663 N/A N/A N/A N/A N/A 28760.42725 N/A N/A N/A N/A N/A N/A 2-ketohaxanoic acid 12596.29603 46423.45798 N/A 19499.27647 8879.5403 58038.51086 19453.48967 11240.19472 11212.29085 40697.43398 24197.07361 10171.15 42803.60536 44879.35578 87620.14602 48597.69647 13093.16354 29513.55796 N/A 49116.04201 10459.62571 N-Acetyl-L-alanine 1181579.309 1202182.991 1266654.642 1669237.341 1301496.071 2229794.471 1793089.602 1311894.435 1392433.972 1741979.582 1443316.2 1616618.443 2899952.029 2200127.804 2163784.119 716557.9012 452456.0552 644736.3199 337969.6673 403316.3585 324637.6596 oxaloacetate 194153.9532 15766.03611 13092.18248 179076.2221 617508.1643 1418938.656 530903.7663 81048.15205 72039.89036 N/A 69194.07106 N/A 16972.27301 N/A 10952.5335 N/A 2804.798599 N/A 1870.199 N/A N/A Hydroxyisocaproic acid 114676.9963 N/A N/A N/A 67271.91499 108645.4259 186493.0927 13126.139 86499.41096 N/A 3735.560908 N/A N/A N/A 4401.123048 N/A N/A N/A N/A N/A N/A malate 18324316.57 18677090.21 21650853.07 31424486.8 26720918.52 51490922.21 22135158.08 15753080.47 16543169.66 49185833.9 34852935.54 40001428.18 25085494.43 21170422.05 19329564.77 17572881.45 11424245.93 18243249.43 4336559.465 4765678.115 5182131.55 hypoxanthine 13562.04506 18235.17779 12617.90661 2804.596997 N/A 8881.708767 12156.3435 11214.62836 N/A 13559.53689 23375.42344 12622.51899 22800.27627 2805.568363 13559.63711 37239.03809 N/A 27188.61107 25017.51473 36496.08252 10816.67671 anthranilate/p-aminobenzoate 77162.10065 88224.68018 65131.05485 37314.35941 26626.3635 131789.2027 28904.69356 43401.69146 38722.67267 66085.07483 30124.47846 21525.06229 49584.10625 53799.627 53708.7589 22544.88483 53304.18727 18560.16738 22080.93327 50055.11182 7932.375674 p-hydroxybenzoate 1223844.114 1112168.973 1120361.518 467562.5778 478799.8628 376006.3402 532141.2181 187731.6813 506269.7561 265998.9866 287788.8184 428156.508 982667.1399 364327.8878 356411.1689 343790.9213 207781.8882 3640745.357 302478.2263 338562.1936 273974.7617 acetylphosphate 189586.4084 157222.9118 130943.0613 263125.5608 273884.6828 426108.0095 320607.3317 214162.8829 212930.9496 267306.7301 243420.8108 192342.7624 219953.4549 302103.9234 252096.2988 98971.14036 101526.8274 113042.7453 14048.35475 52169.14768 49495.23904 Carbamoyl phosphate 717036.8283 756893.7591 810316.826 951268.8683 768580.2557 1268690.698 1049322.999 702047.924 799614.8259 1194172.137 1064742.519 1155808.444 1191284.868 983170.0474 958821.3477 919526.8633 651930.0184 1158972.019 185223.4979 184761.6453 188504.9559 a-ketoglutarate 1911641.921 2092385.294 2687692.801 2064238.541 2878163.102 3657928.076 1687125.629 1990679.051 1449259.799 4389109.807 4862651.752 5346710.904 2826268.951 3294864.941 1567656.739 3530153.856 1981541.698 2677663.535 1012859.225 1316884.687 517162.4108 Phenylpropiolic acid 834930.6787 884794.9774 863398.0637 1524519.045 1069680.02 1814173.781 1780883.276 1007294.825 1216665.476 588853.648 652362.0484 521275.1549 407871.7475 470400.7538 479535.9867 1898133.328 1202073.829 2031367.771 933678.3387 990951.6015 530043.8243 2-oxo-4-methylthiobutanoate 15893.96339 13575.39252 6543.621084 N/A 5610.096886 N/A N/A N/A N/A 16461.20537 21109.39661 25303.50568 22380.61571 18222.39349 17298.04703 10749.18344 N/A N/A N/A 5610.394955 N/A 2-Hydroxy-2-methylbutanedioic acid 386544.4758 344712.2966 312046.8553 363233.5236 437267.4642 506611.3775 559828.4819 240365.3665 289982.6042 698988.9198 636650.3869 718714.3097 530884.9862 527204.9939 373820.9867 265360.8632 202854.0771 299846.1354 146408.3879 398161.2012 653176.3183 3-methylphenylacetic acid 64992.01594 192081.0991 48920.12065 279627.6747 67958.48742 222205.017 239438.1234 154111.0637 163079.3123 93343.14322 167275.4205 158630.8105 126197.1412 158716.2685 49092.67491 109164.9725 168855.2524 16765.11162 274311.7672 133758.6107 197240.4423 xanthine 432312.7028 479497.7882 502010.3245 430430.4806 346908.5526 499650.2853 398039.9323 242754.8426 175546.7534 301708.0399 262680.2138 307057.8538 354597.9306 339497.9012 265887.8534 1397029.187 636378.3715 992332.7899 794886.7522 1331781.552 525580.5009 Hydroxyphenylacetic acid 279023.9616 N/A N/A 22356.37777 151313.5949 278888.2886 401260.0785 30309.80224 56474.78031 N/A 5610.272278 N/A 3514.121341 8409.238301 8432.543268 N/A N/A 1403 N/A N/A N/A 2_3-dihydroxybenzoic acid 125805.2352 1403 N/A 24406.44824 N/A 278502.4989 136437.0705 6077.330249 36884.89349 N/A 3857.256469 N/A N/A N/A 7009.647944 N/A N/A N/A N/A N/A N/A orotate 848873.8427 983487.5742 1024058.735 414110.629 264677.6931 421119.1091 453226.1165 343236.102 311970.7705 1433349.955 1157931.337 1854894.664 5122481.294 3389456.18 3188577.763 181605.1335 138550.022 341108.9041 121249.6084 119129.2243 135042.1741 dihydroorotate 180278.1833 N/A 4209 8893.147937 846240.3543 422685.7238 427806.3493 54968.98134 83985.59008 N/A N/A N/A 6537.573202 5307.058084 8683.595027 N/A N/A 1403 N/A N/A N/A allantoin 28529.52264 27126.54047 14031.23654 53314.58768 31335.54041 53772.23401 32266.71198 22444.82516 21037.82239 19174.78323 15427.25813 14961.35437 12625.53536 17773.0804 11688.28797 61265.38881 28528.56628 61732.15863 40685.19273 77169.89822 25249.62436 Aminoadipic acid 172619.7665 134458.1223 111337.9156 208678.5151 170707.9068 332552.4747 190784.3818 153146.6879 161593.045 129834.9688 124268.6149 124623.8184 161709.2167 131121.4164 130940.9828 42054.00549 49348.09063 46475.2689 23711.03273 25953.67394 35126.75909 Indole-3-carboxylic acid 113667.7539 84837.97793 94251.50791 107125.9534 158605.3544 205048.167 174378.6841 146298.6215 142783.1387 89333.23348 89516.44468 168680.9899 147500.8027 91483.85122 109960.9081 57893.10922 38235.88009 35587.20042 28875.16167 41165.77198 11465.45432 phenylpyruvate 39279.98443 29457.68718 35275.77014 N/A 5661.380565 N/A 21973.76856 N/A N/A 77405.21811 83006.78447 91654.212 78071.61529 98207.54969 80123.0781 21862.78956 N/A N/A N/A N/A N/A Atrolactic acid 13560.28826 22856.05001 14023.98855 21507.04168 N/A 8416.053036 5750.89808 N/A N/A 34243.62009 44160.75491 42060.83071 61758.6462 47908.09348 39750.36794 16361.65428 N/A 7947.533669 N/A 1867.176267 4674.117797 Phenyllactic acid 306503.5986 325625.9731 359170.7046 258231.8426 187512.4907 446706.3832 497046.3795 462197.2678 582453.3051 301294.1008 120087.1209 161666.5179 741802.3078 655110.6207 478498.4567 102120.0195 142263.7394 66612.90279 329348.8828 475357.7083 374582.5381 quinolinate 436334.0981 N/A N/A 50937.7065 N/A 223887.613 278192.6703 67120.75944 172138.381 N/A 8745.194706 N/A N/A N/A N/A N/A 4677.602 N/A N/A N/A N/A phosphoenolpyruvate 110359.8427 4676.038781 N/A 9934.923495 31281.50509 N/A 62835.01008 10423.40449 26161.45296 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Uric acid 146867.5236 144061.7986 182354.5374 187747.4342 122526.5255 189410.8897 103827.5873 78565.87894 91194.58251 84249.48708 80016.29544 57986.55816 99152.58389 85116.30795 198329.1668 314397.279 144984.2744 239017.9062 745120.922 321869.1261 142191.6272 dihydroxy-acetone-phosphate 894501.7454 939759.6188 968579.3052 1125581.637 949810.1063 1679223.4 1071781.773 763442.4928 707716.762 1016831.147 939605.3842 930529.3774 1254785.057 887035.7979 814462.8289 1630314.564 1319650.454 2207086.494 964973.0792 1091443.08 926955.737 D-glyceraldehdye-3-phosphate 1027954.728 1035938.436 1233274.644 1328032.939 1084204.35 2040140.611 1333936.615 962053.8352 933043.7551 1112965.77 1150180.893 1133437.693 1420033.563 989876.0121 1012968.458 2023698.853 1463268.94 2727012.749 1183124.763 1228372.334 1154734.862 sn-glycerol-3-phosphate 297545.5317 270399.732 280222.4096 267112.1751 174470.0964 344332.6587 327943.0365 224066.3313 284921.865 466965.9336 378973.0822 446850.0434 356039.1006 271790.1661 305020.2875 636538.2894 463713.3768 850559.8712 130625.6015 132371.5443 144528.3761 shikimate 29955.36101 31800.21102 30399.70345 44396.95752 34601.38049 51651.23025 73408.81442 43492.80723 57521.24479 14488.80129 6540.881551 N/A 10752.67907 18233.78621 14026.65629 31797.24093 16364.5424 31325.98859 23848.09448 31334.59888 21043.07901 aconitate 300065.807 367280.0332 414770.6229 644116.0096 662958.5369 895152.062 752736.724 583341.5428 605847.9318 417621.5471 246695.9453 211190.9232 240856.7095 201604.952 95875.62499 593900.6058 279449.4347 800303.9979 219455.8336 223988.003 167432.9565 allantoate 156676.3018 136114.5969 169327.4034 312491.3787 288645.4294 547983.8214 301762.6917 251681.0431 268056.897 130495.3003 88397.65411 130026.1093 331232.8103 267116.4644 261034.0168 13091.35737 13559.69733 20133.48763 N/A N/A N/A Ascorbic acid 766146.2564 795611.7452 1084853.442 605734.3413 396584.588 633138.2923 471469.1554 269957.6175 254586.1229 448426.4932 392353.6303 406698.2126 594722.4372 439796.5647 378050.573 2882988 853722.6728 1364983.183 2217229.692 3634964.25 966109.7449 2-Isopropylmalic acid 296079.5716 292799.6911 385338.7425 488205.173 480896.0234 670269.909 413090.6055 319700.7734 257578.7906 443237.4006 362043.7552 410424.2446 307190.0707 291678.0796 284800.1724 294224.5472 268451.9143 393393.1824 31343.61159 67900.886 37753.5959 N-carbamoyl-L-aspartate_neg 123012.1909 120212.0461 141726.9711 278364.2845 262446.8583 468407.7271 272274.2964 225472.6259 232344.8411 101988.6361 87460.74748 105705.1749 298480.6258 240453.3691 248429.1375 9352.380232 2806.000003 20575.82682 N/A N/A N/A Pyrophosphate 37174.35829 8415.194699 N/A 10746.62396 13449.33126 89047.00307 105165.0013 5383.106511 29426.15331 N/A 3298.127303 N/A N/A N/A 2337.398 N/A N/A N/A N/A 3740.300559 N/A glucono-D-lactone 26183.56381 5112.780316 18188.88284 26178.25068 13089.10259 N/A 14021.27723 7970.869741 N/A 7940.584246 11685.14937 21011.71741 32241.79898 3737.436934 12624.0095 70609.75362 N/A 44420.15503 52846.70225 65004.32009 30861.1325 myo-inositol 212180.5597 284689.2929 292114.3996 423091.7801 397872.0527 559943.0161 308579.0294 221038.3485 274218.9448 133255.1731 155439.4077 250115.5059 229083.544 162092.3592 174423.9973 626982.7736 496442.5002 579916.4696 308045.1425 476642.4646 251647.2704 hydroxyphenylpyruvate 147780.8174 153592.5268 174894.418 172491.8796 125811.1419 145176.7916 120674.6055 105689.9566 85041.81622 103725.6724 76712.52993 102171.8579 97210.7331 36182.70454 113669.0712 443359.6071 181484.7063 246015.0224 300976.8192 129580.6046 199728.2869 homocysteic acid 63578.88043 53312.26131 51528.1742 N/A N/A N/A 2805.999966 N/A N/A 116899.671 135627.4717 135633.7604 151999.8901 131888.0117 115045.5866 40212.56768 1402.553489 N/A N/A N/A N/A 4-Pyridoxic acid 66013.10687 125429.5434 193337.32 127222.2543 161571.5369 184904.5033 186228.2819 88257.24483 131228.2341 283207.2574 157062.4452 236801.4862 169392.488 85114.09371 62777.68581 208921.0945 131780.7272 99083.80971 65275.53195 152883.707 98752.85535 3-phosphoglycerate 226335.5833 N/A 1870.137323 38700.17435 569243.2962 260661.6595 427797.2251 8937.285132 70402.78994 N/A 6757.505051 1403 4737.941413 10286.79578 14001.89048 N/A N/A N/A N/A N/A N/A Indoleacrylic acid 80420.57118 77926.26506 50904.26622 83528.39347 46751.95421 80895.58329 91902.19729 118455.315 40189.99976 31193.95459 27495.74144 86049.98502 66769.55342 12915.12089 80309.80002 157366.8313 99375.69999 120091.7542 98184.74328 135832.4145 69348.89675 Kynurenic acid 130456.2634 119140.933 144302.611 193787.5483 197036.3794 230993.9949 162749.9441 94453.9681 111385.5037 162611.5589 182572.8302 142311.0413 125410.0462 143960.9376 113566.7419 96762.30898 80329.29661 186165.2813 12914.62696 18957.69848 20525.50607 citrate-isocitrate 363204.609 114659.6658 N/A 124849.8168 582610.7824 738317.323 792679.8725 63242.05225 108683.4002 54345.18597 104868.0244 163408.1605 33057.8098 224123.6732 44481.38107 248503.123 111943.2529 156025.0794 N/A 259172.7509 114566.728 isocitrate 679605.7924 N/A N/A N/A 616227.1955 711026.1898 90034.58033 14957.04137 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A citrate 247019.7328 91527.51846 338722.0081 46512.60414 113791.818 182126.1739 N/A 396480.1598 471285.4266 74115.48682 159093.3647 38234.24929 202682.3332 147274.2937 47619.39438 103380.3114 208550.3187 N/A 117252.3622 N/A 60468.26034 2-dehydro-D-gluconate 25253.84323 30859.94036 34603.95911 31800.44125 28990.46077 36008.02232 36472.00291 17299.83961 18239.61329 36935.35379 37874.69586 30814.62813 50501.00416 43001.18647 24313.05197 21979.78479 15872.2802 19171.53038 14496.84773 21041.56283 8883.567727 D-gluconate 146440.5246 138276.7589 194804.6262 135551.8585 94002.65761 170967.9706 317464.5754 190808.8986 216550.5793 134252.0817 96372.99545 122167.4956 314789.9142 265195.648 163595.4326 133588.635 84179.16463 117847.5646 87972.73994 123708.6812 68745.36855 D-erythrose-4-phosphate 140285.7557 157912.0189 129171.2519 200607.8386 119893.6486 300470.0919 234854.0743 149589.0121 184506.551 185063.4966 160963.0112 226299.0017 245948.1533 195013.3464 179792.1825 92328.17314 81843.36293 133099.9711 10124.00766 16819.23988 16798.94937 Xanthurenic acid 102398.6962 89782.84452 61371.37659 143779.0417 117309.9523 185141.0273 126465.086 105714.5187 79935.89272 48852.64143 62218.56289 48881.41393 74981.98208 50451.33159 49130.90914 142350.3687 93224.40921 139809.8197 55027.25546 86078.70346 37366.28395 lipoate 2338.712053 6546.249306 N/A 4676.127787 4206.027544 13093.82973 N/A 4208.946643 N/A 4674.558331 4676.198692 N/A 12627.88523 N/A N/A N/A N/A N/A N/A N/A 1870.127875 D-glucarate 3741.711849 N/A N/A N/A N/A 4209 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A deoxyribose-phosphate 9350.530685 14493.46715 24779.18779 30854.17473 24275.68838 28013.50328 18705.55014 17302.2386 14013.78284 11191.30533 20563.00215 14491.39278 17291.27853 9814.937697 9346.637501 8879.898814 12152.4867 20557.10653 N/A 7946.302602 11689.33144 pantothenate 5102998.216 5199462.045 5300231.223 10647352.76 9197039.975 15830295.99 13029498.35 10248209.6 9809518.823 1357690.589 1398358.892 1264666.69 1702356.173 1687793.712 1228659.696 8905594.28 5485112.099 9277350.459 2743180.586 3285026.067 2214609.092 prephenate 10286.76039 N/A N/A 5141.941311 N/A 3736.820614 N/A 6076.098873 N/A N/A N/A 10749.32151 3738.994908 N/A 6079.050063 5611.93829 N/A N/A 5141.679856 N/A N/A deoxyuridine 3273.199 2337.326831 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3738.530721 N/A N/A N/A ribose-phosphate 217110.44 244790.7027 193516.5577 376243.9198 320286.7965 565243.1366 363688.309 304769.6148 251432.2137 300202.9772 283193.8622 123658.0559 268381.4064 196007.2326 177239.1232 347833.3091 126076.706 410950.553 103827.3816 90600.66752 121570.2525 thymidine 7948.749869 19629.52237 15890.95198 N/A N/A 6076.805566 N/A N/A N/A N/A 23528.25903 13576.0289 9345.240686 19638.11379 8413.944162 41150.06917 20107.59352 22912.90111 12626.65911 26188.21667 14496.37946 uridine 1402.946643 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A deoxyinosine 5610.597 N/A N/A N/A N/A N/A 3272.767358 N/A N/A 1868.533671 N/A N/A N/A N/A N/A N/A 3273.145599 2337.397838 N/A N/A N/A shikimate-3-phosphate 6542.450094 N/A N/A N/A 1867.876941 5609.027541 N/A N/A 3977.955296 6791.884223 7938.342618 2797.121588 N/A N/A N/A 5608.229308 N/A N/A N/A N/A N/A 6-phospho-D-glucono-1_5-lactone 43966.51237 N/A N/A N/A 8429.040375 87623.52842 47612.49513 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A hexose-phosphate 1052966.911 1097193.522 1259161.955 1063294.837 845521.8296 1810033.969 1190787.922 849043.7268 972484.3129 1914989.484 1669450.431 1725639.858 1734639.756 1474701.539 1261555.274 1972445.835 1434804.933 2419862.79 392808.7444 555357.6106 484668.5161 glucose-1-phosphate 71669.78437 50561.91182 87567.84449 56055.55496 87650.34677 140157.4361 186778.1827 169296.2306 117706.353 91324.02177 76888.95719 59274.18093 155928.869 152631.1899 125561.529 60517.27936 24476.35734 68538.71609 29152.56128 44862.0966 36681.87005 glucose-6-phosphate 162953.6194 138280.9018 189416.1547 313764.945 231031.1764 604308.2407 309144.7654 287174.1406 350035.6708 122545.4166 90746.65642 94670.46395 74254.83878 59585.25144 50291.52227 202050.5998 177250.0309 367218.1409 72901.79604 40680.80877 67335.95004 fructose-6-phosphate 150497.239 191660.7991 202832.6321 140410.2236 71122.73079 238590.1684 117659.3706 118984.824 128620.4689 261424.7062 352355.593 277903.4369 252400.3191 232285.1059 161514.2904 321955.3212 202161.3739 367833.3221 89063.35621 79891.55335 72036.39709 1_3-diphopshateglycerate 39744.04964 30858.61627 34605.17127 31332.11862 18702.53047 15898.647 25748.23176 28990.8153 32264.92838 20573.80588 19637.9888 33672.70194 26183.78281 34138.71247 26182.58113 14933.27941 29451.61434 44898.00898 19640.87231 40218.1039 26181.60694 2_3-Diphosphoglyceric acid 2337.326831 N/A N/A N/A N/A N/A N/A N/A N/A 4207.579144 2337.397823 N/A N/A N/A N/A N/A N/A N/A 2804.596997 N/A N/A S-ribosyl-L-homocysteine_neg 310572.8399 306381.3413 336334.9189 155278.9268 81370.33314 229658.0209 109439.0835 78564.41141 91688.90757 135159.7847 146389.0772 93090.48095 692520.6742 144515.1355 121574.3436 191764.0445 122534.484 264732.9433 159028.2268 164636.5193 124849.1719 inosine 122040.8604 139938.8999 172577.3973 25718.51309 26645.42013 38303.43798 30230.989 33405.96575 34490.76124 189477.1561 154802.9272 154274.7479 214657.02 185681.351 124865.1584 436029.9609 190360.7061 292278.9715 234337.4379 324665.2413 132349.6482 6-phospho-D-gluconate 1870.127875 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A xanthosine 31799.49827 37017.10911 32726.71304 66692.75686 37288.52738 89282.55935 58485.07095 30841.88033 19398.2499 26505.58126 19231.92799 25825.52332 26273.75267 20548.73371 17298.39753 72955.64716 32729.71173 54247.76476 40659.494 54249.1684 28056.00972 D-sedoheptulose-1-7-phosphate 158638.0215 227546.5179 232436.8835 230832.5995 194589.3539 328601.7201 187465.6693 193454.371 167570.7618 363013.2753 302465.0002 270686.1589 303288.0822 253790.5911 214956.6 384551.7652 273572.3705 477089.6751 130479.3817 135833.4895 114111.5669 N-acetyl-glucosamine-1-phosphate 143573.1831 140295.0059 154790.1261 59909.10214 48627.11706 77626.5599 215883.8549 169026.1066 174558.9901 40917.38962 35748.43596 50033.36975 332322.2918 273100.947 200170.0064 57986.11995 30444.68606 84641.89334 93894.30158 91306.3587 57941.4 glutathione_neg 4643901.015 5074567.103 5459117.037 12789095.36 10807678.74 16296490.6 7705521.847 5441098.81 5783074.8 11207251.64 9454827.361 10992031.65 7953248.494 6358719.538 6081778.093 4494668.324 3902752.885 6060966.18 222641.6001 125262.1446 439986.7586 dUMP_neg 2338.711925 1403 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Geranyl-PP 9350.161247 N/A 9819.886848 N/A 3740.380229 N/A N/A 2806 N/A 6079.014723 2337.397944 3741.800997 8418.000003 9822.105002 7014.184409 6546.380232 8882.375232 8885.199 6080.601912 7016.0695 5143.249268 octulose-monophosphate 100049.5009 103315.4487 61602.50289 156686.0478 56063.28307 253143.1218 188932.4161 127670.2056 172557.722 180969.5035 81670.42328 143702.2534 162728.2002 159947.9592 79097.92632 117542.9318 95400.27151 168369.6237 52373.57862 43491.41115 32255.29618 dTMP_neg 7012.045113 7946.573978 11222.5791 17769.93363 12155.14138 21509.08406 14495.48068 6546.398 16369.60813 5144.801003 7480.6295 N/A 14029.91288 10753.66182 13093.40118 14496.60374 13092.796 23849.35932 13095.3043 19173.34442 12158.16019 cyclic-AMP 32736.69717 39283.42869 29461.11464 45361.6842 38816.58097 49572.15375 37415.51142 38346.82256 37408.11626 38352.19829 40216.31024 35075.25404 40712.04679 34602.85411 39283.18432 36010.49498 28524.94469 33954.78263 26656.31557 35068.21517 31793.28671 fructose-1_6-bisphosphate 283290.6078 1065069.373 254466.8075 192575.341 212573.0643 215668.6326 279216.3564 210661.5277 344880.8289 382638.644 1125896.054 475576.757 365055.1989 173617.5663 1468041.032 1096035.585 427698.6192 884168.4222 259756.6267 139606.3753 216830.4692 sucrose 951655.6462 880652.0589 988523.4975 53977.4833 N/A 154144.6325 174367.0776 56785.13777 84478.28352 96639.93617 896119.9359 141731.5251 15876783.57 146847.9314 869765.9141 144178.3921 66061.77488 1104583.32 87598.38856 225433.2327 100528.908 trehalose 1033121.006 1001991.759 1627576.501 65006.87775 50695.94762 168240.8476 179780.622 55596.68871 133550.9322 133213.2887 1013901.862 154162.425 16604870.08 183724.5433 104886.6045 170532.2536 57122.92171 1213913.047 15114.46776 209462.6711 162271.0065 Cellobiose 55182.07886 62198.61993 38766.51922 30396.10071 23847.5015 44893.29944 36478.9978 27120.70854 21510.59164 44895.79742 23380.81073 9561.341597 452806.7444 36477.35096 30397.36219 27594.79145 22444.99175 61192.26394 12158.12585 18237.37701 N/A orotidine-5-phosphate 82346.14398 164406.9909 56842.23268 11458.0557 79762.03433 121847.5755 12984.3247 180077.4357 27254.65278 177268.352 59915.25687 N/A 110314.9256 N/A 52806.35207 44484.30163 59018.91437 17859.79286 N/A 27822.74363 176567.5804 Sedoheptulose 1_7-bisphosphate 14050.08804 87381.80589 120794.5 4693.45041 4766.666262 N/A 3738.793805 N/A N/A 84498.97417 87770.98362 78875.90764 46890.60903 50921.08658 66876.32394 177239.444 14043.75307 9112.769984 10286.23401 13091.07764 N/A trans_ trans-farnesyl diphosphate 1403 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A S-adenosyl-L-homocysteine_neg 56119.4645 63605.89006 51446.18443 82783.60981 86057.4087 173530.5892 87930.95536 66877.90611 59397.07459 63579.74343 58484.96594 51912.23645 50509.40291 39283.98214 36010.23098 62201.98714 49107.80596 101024.1365 43495.5861 48171.67155 67819.02176 dCDP_neg 1870.198824 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1403 N/A N/A 5-phosphoribosyl-1-pyrophosphate N/A N/A N/A N/A 1870.1811 N/A N/A N/A N/A 1403 1402.999868 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Deoxycholic acid 3273.198586 3272.883409 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 6078.585816 octulose-1_8-bisphosphate 3740.291285 N/A N/A N/A N/A N/A 4181.160885 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A dTDP_neg 1869.603801 N/A 2337.397956 N/A N/A N/A 1870.199 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A CDP_neg 37523.60289 12422.96703 47397.38519 25218.58418 39959.72217 45669.43599 8599.101101 25252.32995 25546.5806 69819.49846 28662.16616 63112.44482 55261.43214 31037.41179 34038.2047 109111.0445 113703.2412 315440.784 59733.50746 26132.06335 13572.68268 UDP_neg 52033.48279 113491.3278 141670.7419 186878.5618 93088.72464 38477.84565 222702.0304 124384.8517 112069.2658 92638.10163 147508.0017 157868.0437 85652.45754 209089.968 94774.32002 115237.5386 196532.688 229034.6593 144589.5065 97327.19187 86583.05818 Cholic acid 2337.336123 N/A N/A 7480.278276 N/A N/A N/A N/A 3273.127637 N/A N/A N/A 6080.268426 N/A N/A N/A N/A N/A N/A N/A N/A trehalose-6-Phosphate 9352.344599 20109.45269 30398.10858 40219.3526 44898.02423 90660.65687 45362.20551 33204.28292 31798.31046 25276.84088 21979.88051 21511.28782 9350.662 9352.257511 7481.734537 20108.91098 15899.53205 35541.0757 8881.542355 N/A 7479.137377 Thiamine pyrophosphate 25250.50792 18231.64134 28058.1586 33040.80012 30889.17194 103065.5857 25043.13101 18211.27754 27118.27509 33195.75746 47227.59255 12126.48049 47226.35616 17329.03002 21510.11154 29251.88028 36006.62596 67800.15005 27121.59094 25689.39629 15898.62954 adenosine 5-phosphosulfate 34137.68119 31797.51554 47233.5032 53314.06947 52850.54497 88854.41262 33831.45525 36941.78665 43008.97155 36947.79498 34135.90285 28493.93689 39280.98107 21476.9326 24366.37642 86523.65554 52378.54784 92598.92303 36940.99807 37412.8885 30393.16787 ADP_neg 324964.6332 270568.7383 545697.9011 881801.4109 719403.1791 377745.8662 539664.4689 437979.4737 623214.4318 583809.9491 491839.559 818187.26 916727.5137 814351.7378 613121.7843 309758.83 643425.0778 1250989.94 355512.0243 366176.5152 218912.542 dGDP_neg 254009.48 384885.422 212694.6783 444675.655 493694.1593 N/A 706139.8852 408052.2022 413689.9195 357236.9802 78280.1403 227781.1902 859207.8052 559252.9816 359435.5901 854825.4432 457163.7174 248131.6494 380509.694 344493.7666 271461.9364 IDP_neg 26317.83129 106126.7071 61607.87307 48831.23493 118303.0991 104101.0607 80159.76478 52553.7215 65406.52396 65961.03965 71360.63703 14446.7885 46642.23602 43804.34365 63525.04533 112236.8543 99842.92749 166243.9764 64401.94569 36403.41671 29410.38361 GDP_neg 9348.987124 8392.527395 22907.97376 23841.65947 N/A 15483.89126 N/A N/A 6075.92841 32735.03376 N/A 43953.69039 28527.36432 10727.01475 N/A 18260.88168 24080.94233 26619.57412 34599.61915 11688.01545 N/A CDP-ethanolamine 25252.59696 28526.82204 21980.78292 3741.800992 N/A N/A 5610.597 5143.336315 7950.800956 26656.9821 21980.80096 25721.19879 21047.50809 18706.199 19640.39491 79975.814 52850.92079 115997.9341 24316.76024 30397.23146 29931.54864 FMN N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A cholesteryl sulfate 171007.1688 194797.8204 213744.825 376131.6471 192235.8148 62670.49306 173996.3083 151774.9916 168382.1839 245977.0832 228267.9317 218165.4893 239518.8905 188485.9592 159507.2593 169303.1592 213769.2064 95871.60316 158558.1683 185669.9543 163706.7267 dCTP_neg N/A N/A 5168.86153 N/A 9820.491757 34156.35958 14028.28181 N/A 8885.603632 N/A N/A N/A N/A N/A N/A 3271.780992 N/A 28034.42134 N/A N/A N/A dUTP_neg N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A dTTP_neg 27612.3639 24808.80849 14927.65488 31487.14653 8158.400796 44875.74929 7948.245377 N/A 32720.47674 N/A 19634.74251 23706.06633 8083.462947 9328.375994 N/A 57032.20494 57972.99669 24300.17124 7013.507965 N/A 12597.66043 CTP_neg 72219.69359 126164.7859 91086.20319 94736.05049 38658.83551 73189.51614 80932.25414 54567.00908 112118.4057 107248.0409 140464.0284 142295.392 73630.48873 N/A 66014.56826 241640.6774 230091.7309 35563.61382 115772.3476 N/A 36215.63269 UTP_neg 124941.0341 556601.1598 116690.9815 69248.96667 231025.1069 64714.18138 338735.4542 487483.2917 195845.8521 N/A 313604.4862 185386.4986 445863.5461 524743.2205 63499.08224 190894.0177 164744.7939 13019.4495 466427.1981 167013.3558 207737.9316 CDP-choline 224541.6943 228755.4904 254487.4389 32735.25231 24785.53885 50041.20387 49107.43683 40689.63941 39283.64864 202550.2322 212376.7848 219860.9309 422522.5742 325148.7704 367253.0884 812166.7016 585468.2632 1011765.002 323287.9366 401000.3885 327499.4506 dATP_neg 3273.199 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3271.287848 N/A N/A N/A N/A N/A Taurodeoxycholic acid 1870.199 N/A N/A N/A N/A N/A 1403 N/A N/A N/A N/A 1870.198992 N/A N/A N/A N/A N/A N/A N/A N/A N/A ATP_neg 336219.738 1768754.926 836349.4657 653527.4233 1682648.218 N/A 1348867.34 637791.1936 1205524.223 1521105.637 1488922.469 1958927.059 477446.191 1231871.105 731467.584 N/A 938639.8544 511740.6591 287574.7711 N/A 76948.26039 dGTP 719444.6698 437833.8613 550165.9754 684018.222 668264.0101 N/A 2211530.771 465676.7069 281639.3684 1171745.822 1969094.765 2500540.296 591620.8837 611530.8116 985870.1397 211352.5533 1814031.097 N/A 413252.3804 336321.4466 197476.7578 GTP_neg 56090.58963 30326.69107 27299.67543 85855.71626 92101.04266 67385.38953 176770.07 41787.50949 31846.13846 169849.8308 99106.81227 101594.3399 21355.79202 113761.0617 44642.78047 163749.8871 169966.7591 70678.94082 21016.02505 32941.51972 15003.98279 UDP-D-glucose 1135939.964 1212869.855 1332968.941 1711434.206 1555320.214 2954597.204 1248980.462 898753.7096 994849.5948 588685.8479 462745.7537 571344.4497 472547.5917 464595.6058 442147.0322 3993852.006 2644479.873 4619195.286 815344.7004 916557.8609 932030.7226 UDP-D-glucuronate 620960.1289 722144.4111 584922.2886 666414.4462 549815.0192 993864.576 1228256.828 904739.7271 930601.7587 663598.4074 582560.9023 619097.7938 1327232.74 1021467.952 990576.1619 563362.7931 414043.5673 796576.5285 296107.2336 350863.2931 307335.3045 ADP-D-glucose 1403 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A guanosine 5-diphosphate_3-diphosphate 1403 N/A N/A N/A N/A N/A N/A 1403 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A UDP-N-acetyl-glucosamine 1703187.331 1761622.098 1934184.108 1007068.738 866430.5474 1477687.677 4987422.767 3503696.474 3297514.742 921770.0055 784480.4016 814448.5501 4672833.77 3775950.853 3691911.884 1431944.383 933443.6013 1619551.103 1373422.606 1406573.019 1246169.152 glutathione disulfide_neg 1609973.469 1750629.4 1945244.865 1942320.499 1810055.631 4355644.854 1713179.142 1171208.899 1355830.675 2342026.137 1776026.336 1990426.483 1648703.36 1403827.414 1076861.194 3274711.82 1383516.024 3544067.448 530596.0838 582825.4485 501457.9622 NAD+_neg 3977945.78 4079601.223 4255848.371 10043116.72 9123164.911 13147665.44 9459202.684 7350464.495 7365378.692 4048016.34 3668780.736 4168300.237 2626648.321 2276628.317 1949194.808 2729086.675 2199695.665 3564692.379 615905.1129 602357.9737 663667.6026 NADH_neg 21980.003 24316.48059 21512.91719 51441.47464 42090.44467 57991.4614 44427.31837 30864.85091 34136.95143 23383.37852 17771.28323 14496.7524 15898.34936 17768.66186 20109.78645 29926.37519 14965.44973 27122.95507 5143.344643 9820.851268 4207.448268 dephospho-CoA_neg N/A N/A N/A N/A N/A N/A N/A N/A N/A 4207.596959 3739.802801 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A cyclic bis(3->5) dimeric GMP 1870.127875 N/A N/A N/A N/A N/A N/A N/A N/A 3741.801 13093.99696 N/A N/A 1403 N/A N/A N/A N/A N/A N/A N/A NADP+_neg 123580.0652 166224.5833 199675.6939 94543.57711 123152.8246 216894.2965 193018.4633 155265.8495 111539.6204 340046.1108 148999.3085 124720.8345 223431.9572 111151.485 133828.3157 197573.2076 112238.9987 172485.7485 79472.18813 91663.20824 99581.69815 NADPH_neg 14961.33828 23379.62623 22912.57614 37409.41762 25251.3849 69211.49973 31354.65935 25720.9448 13536.96397 28783.34786 37880.9802 13819.16266 31798.18769 29925.28017 21976.19084 30114.78897 22445.8416 44869.07814 7011.116264 19634.81772 14962.90588 coenzyme A_neg 1403 N/A N/A N/A N/A N/A N/A N/A N/A 1870.181232 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A acetyl-CoA_pos 3740.397956 N/A N/A N/A N/A N/A N/A N/A N/A 7012.105063 10286.49791 11222.59678 13092.59377 10286.46259 N/A 5610.596997 N/A N/A 4674.795997 N/A N/A propionyl-CoA_neg N/A N/A 2806 N/A N/A N/A N/A N/A N/A 1403 N/A N/A N/A N/A N/A N/A 1403 1403 N/A N/A N/A butyryl-CoA N/A N/A 4675.550444 N/A N/A 2337.397783 N/A N/A N/A N/A N/A N/A N/A N/A N/A 5144.503177 N/A N/A N/A N/A N/A acetoacetyl-CoA_neg 2337.398 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1402.946643 N/A N/A N/A N/A N/A N/A N/A malonyl-CoA_neg 1403 N/A N/A N/A N/A N/A N/A N/A 1403 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3-hydroxybutyryl-CoA 1403 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 2338.801 N/A N/A N/A N/A N/A N/A succinyl-CoA-methylmalonyl-CoA_neg N/A N/A N/A N/A N/A N/A N/A N/A 1402.553489 3740.142597 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3-hydroxy-3-methylglutaryl-CoA_neg 1403 N/A N/A N/A N/A N/A N/A 1403 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 2-deoxyglucose-6-phosphate 7011.935804 13447.762 11222.06069 16831.97822 9324.116657 10960.56477 16501.13171 13554.86729 11286.78118 3119.084272 6519.120944 10827.28539 7006.262055 N/A N/A 15429.31032 18233.14227 14964.503 10285.73438 7949.443612 7948.933545 2-hydroxygluterate 688778.5585 689028.5948 844721.4212 1154663.684 937983.2774 1461236.703 1039081.243 755398.4635 797629.9543 1120982.288 922632.3949 887824.6503 721403.5564 600028.4686 540844.2373 1099689.315 862713.862 1233086.949 360542.7342 433753.1519 365790.2291 2-phosphoglycerate 7215.650837 5057.767688 8028.403283 N/A 5741.183788 9753.088636 25689.27043 5350.973989 3637.335184 N/A N/A N/A 6514.962093 6631.289342 2449.610584 2723.554707 2870.965143 9980.205489 6159.671681 12311.04767 5226.815804 n-acetylneuraminate 397665.9797 349913.7497 439783.9293 361628.1296 304057.7735 511863.3756 525456.3567 367710.8015 397665.8897 811553.5779 755381.2739 718817.8095 1098384.691 898287.0209 813986.8318 165103.7454 83245.29918 159027.3839 97738.16162 162768.3394 72022.11445 n-acetylneuraminate(1) 134697.4449 139382.1911 147322.2974 121137.34 101486.7315 190376.9823 182879.5479 123473.7972 129556.111 251185.4207 298002.323 269433.7488 346180.7191 303592.0151 297516.5578 40217.07431 29462.93667 52380.48573 38344.55088 65006.24088 27120.40293 tartrate 626778.8382 N/A N/A 5387.516299 59522.69288 169362.2005 82025.92384 4128.414315 36501.17521 N/A 3740.566268 3273.198692 N/A N/A 4005.82449 N/A N/A N/A N/A N/A N/A tartrate(1) 18236.70154 31285.41716 N/A 11219.08376 21946.20861 N/A 6543.850478 N/A 14436.53905 N/A 23876.85414 69057.23587 5582.554293 20092.64714 14026.63099 19636.89678 9818.088673 N/A 2970.139719 8416.394357 N/A 3-dehydroshikimate 258334.5632 361994.274 393152.2331 162181.321 324397.0156 332414.1612 420524.7086 353681.9558 243058.7869 277805.348 278976.0801 299668.9633 304097.6001 376468.2813 297992.1311 434730.6293 285423.2604 200861.8556 264643.8611 466672.2459 230912.5221 3-dehydroshikimate(1) N/A N/A N/A 83130.15529 101759.5145 57281.46652 180830.5453 36968.84498 3484.921976 N/A 6542.732506 N/A 4206.593482 N/A N/A N/A 2336.951401 N/A N/A N/A N/A glyceraldehyde 17761.53334 40167.21823 N/A 3740.999432 5143.344311 N/A 21037.07756 4699.847883 10754.73141 6077.593848 4676.198697 4204.689072 62711.86649 N/A 6546.876238 6075.969337 15429.36016 N/A 11688.42939 N/A N/A glyceraldehyde(1) 11119759.18 10986476.38 10906385.97 27937875.22 20658886.02 29936330.79 16161963.83 11443294.57 8028969.995 6694562.628 6870503.647 5980592.347 9398796.076 6331929.716 4962387.018 20369061.11 8108626.948 12096316.11 10363410.5 14891790.98 7880567.417 galactitol N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 2-phosphoglycerate_3 287288.4313 N/A N/A 118264.696 350897.7681 123515.5631 284516.7158 56912.90503 63078.10852 N/A 20237.44703 6545.54162 N/A 2805.999815 6070.232985 N/A N/A N/A N/A N/A N/A glucose 13743904 14112333.9 15203109.07 14781893.71 10619180.79 13837075.47 11715728.69 8487864.622 6780418.585 9592516.188 9187432.277 8972513.022 9986057.08 9417556.619 7550669.451 45932396.06 19640928.47 27260366.33 28521500.04 40337322.32 17876255.84 itaconic acid 588322.5501 N/A 2338.801 171613.2361 N/A 1689468.721 68493.38212 39988.60301 162510.3544 N/A N/A 7483.601296 N/A N/A N/A N/A N/A N/A N/A N/A N/A MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Precursor ion (m/z) Product ion (m/z) Retention time (min) glyoxylate 73 45 4.16 glycolate 75 45.2 2.7 pyruvate 87 43 3.66 lactate 89 43.2 3.9 2-oxobutanoate/acetoacetate 101 57.2 glycerate 105 75 5.96 uracil 111.05 42.1 4.03 fumarate 115 71 9.7 Maleic acid 115.03 71.03 4.52 2-keto-isovalerate 115.05 71.05 Guanidoacetic acid 116.001 74.3 8.63 succinate 117 73 9.06 Methylmalonic acid 117.002 73.1 8.1 3-S-methylthiopropionate 119.02 47 nicotinate 122 78 3.3 taurine 124 80 7.88 Pyroglutamic acid 128 82.1 4.8 Citraconic acid 129.003 85.1 4.45 2-ketohaxanoic acid 129.005 101.3 N-Acetyl-L-alanine 130 88 3.34 oxaloacetate 131 87 Hydroxyisocaproic acid 131.006 85.1 1.97 malate 133 115 9.8 hypoxanthine 135 92 4.9 anthranilate/p-aminobenzoate 136 92 5.15 p-hydroxybenzoate 137 93 5.37 acetylphosphate 139 79 Carbamoyl phosphate 140 79 a-ketoglutarate 145 101 9.28 Phenylpropiolic acid 145.004 101 2.34 2-oxo-4-methylthiobutanoate 147 99 2-Hydroxy-2-methylbutanedioic acid 147.001 85.1 3-methylphenylacetic acid 149.002 105 1.9 xanthine 151 108 5.8 Hydroxyphenylacetic acid 151.004 107 2.52 2_3-dihydroxybenzoic acid 153 109 3.53 orotate 155 111 5.02 dihydroorotate 157 113 5.31 allantoin 157.05 114 7.06 Aminoadipic acid 160.001 116 8.39 Indole-3-carboxylic acid 160.002 116 phenylpyruvate 163 91 1.87 Atrolactic acid 165.004 119 Phenyllactic acid 165.006 103.1 quinolinate 166 122 8.87 phosphoenolpyruvate 167 79 11.14 Uric acid 167.001 124 6.82 dihydroxy-acetone-phosphate 169 79 8.98 D-glyceraldehdye-3-phosphate 169.05 97 9.6 sn-glycerol-3-phosphate 171 79 8.36 shikimate 173 93 7.69 aconitate 173.05 85 11.12 allantoate 175 132 Ascorbic acid 175.001 87 7.73 2-Isopropylmalic acid 175.002 115 5.94 N-carbamoyl-L-aspartate_neg 175.03 132 10.08 Pyrophosphate 176.8 158.6 glucono-D-lactone 177 129 5.04 myo-inositol 179 161 9.39 hydroxyphenylpyruvate 179.05 107 3.27 homocysteic acid 182 80 9.6 4-Pyridoxic acid 182.003 138 2.2 3-phosphoglycerate 185 97 12.02 Indoleacrylic acid 186 142.03 2.95 Kynurenic acid 188 144 5.01 citrate-isocitrate 191 111 11.45 isocitrate 191.02 117 citrate 191.05 87 2-dehydro-D-gluconate 193 103 D-gluconate 195 129 7.66 D-erythrose-4-phosphate 199 97 Xanthurenic acid 204.001 160 5.5 lipoate 205 171 2.15 D-glucarate 209 85 deoxyribose-phosphate 213 79 8.37 pantothenate 218 146 3.5 prephenate 225 91 deoxyuridine 227 184 3.21 ribose-phosphate 229 79 9.46 thymidine 241 125 2.83 uridine 243 200 4.66 deoxyinosine 251 135 4.54 shikimate-3-phosphate 253.1 97 6-phospho-D-glucono-1_5-lactone 257 97 hexose-phosphate 259 79 glucose-1-phosphate 259.01 241 9.6 glucose-6-phosphate 259.02 199 10.25 fructose-6-phosphate 259.03 169 9.7 1_3-diphopshateglycerate 265 79 2_3-Diphosphoglyceric acid 265.1 167.1 S-ribosyl-L-homocysteine_neg 266 134 inosine 267 135 5.15 6-phospho-D-gluconate 275 97 11.35 xanthosine 283 151 6.28 D-sedoheptulose-1-7-phosphate 289 97 9.81 N-acetyl-glucosamine-1-phosphate 300 79 glutathione_neg 306 143 8.11 dUMP_neg 307 195 7.6 Geranyl-PP 313 79 octulose-monophosphate 319 97 dTMP_neg 321 195 cyclic-AMP 328 134.05 4.55 fructose-1_6-bisphosphate 339 97 sucrose 341 179 8.09 trehalose 341 179 8.83 Cellobiose 341.1 263.1 8.61 orotidine-5-phosphate 367 323 Sedoheptulose 1_7-bisphosphate 369 97 trans_ trans-farnesyl diphosphate 381 79 S-adenosyl-L-homocysteine_neg 383.1 134 7 dCDP_neg 386 159 10.74 5-phosphoribosyl-1-pyrophosphate 389 291 Deoxycholic acid 391.202 345.2 2.02 octulose-1_8-bisphosphate 399 97 dTDP_neg 401 159 CDP_neg 402 384 10.82 UDP_neg 403 159 10.24 Cholic acid 407.2 345.2 trehalose-6-Phosphate 421 79 Thiamine pyrophosphate 423.1 302 8.33 adenosine 5-phosphosulfate 426 346 ADP_neg 426.1 159 10.34 dGDP_neg 426.12 159 IDP_neg 427 159 11.56 GDP_neg 442 159 12.06 CDP-ethanolamine 445 273 9.49 FMN 455 213 cholesteryl sulfate 465.2 97 dCTP_neg 466 159 dUTP_neg 467 159 11.36 dTTP_neg 481 159 CTP_neg 482 384 UTP_neg 483 159 12.6 CDP-choline 487 428 dATP_neg 490 159 11.17 Taurodeoxycholic acid 498.2 124 ATP_neg 506.1 159 11.56 dGTP 506.12 159 11.77 GTP_neg 522 424 13.46 UDP-D-glucose 565 323 9.87 UDP-D-glucuronate 579 403 ADP-D-glucose 588 346 8.74 guanosine 5-diphosphate_3-diphosphate 602 504 UDP-N-acetyl-glucosamine 606 385 8.95 glutathione disulfide_neg 611 306 10.66 NAD+_neg 662 540 7.7 NADH_neg 664 408 7.14 dephospho-CoA_neg 686.2 339 cyclic bis(3->5) dimeric GMP 689 344 10.78 NADP+_neg 742 620 10.64 NADPH_neg 744 408 10.62 coenzyme A_neg 766 408 8.15 acetyl-CoA_pos 808 408 7.21 propionyl-CoA_neg 822.2 408 butyryl-CoA 836.2 408 acetoacetyl-CoA_neg 850.2 766.1 malonyl-CoA_neg 852.2 808.2 3-hydroxybutyryl-CoA 852.22 408 succinyl-CoA-methylmalonyl-CoA_neg 866.2 822 3-hydroxy-3-methylglutaryl-CoA_neg 910.2 408 9.15 2-deoxyglucose-6-phosphate 243.2 97.1 2-hydroxygluterate 147.1 128.7 8.94 2-phosphoglycerate n-acetylneuraminate n-acetylneuraminate(1) tartrate tartrate(1) 3-dehydroshikimate 3-dehydroshikimate(1) glyceraldehyde glyceraldehyde(1) galactitol 2-phosphoglycerate_3 glucose itaconic acid METABOLITES_END #END