#METABOLOMICS WORKBENCH riverup_20230405_193420 DATATRACK_ID:3845 STUDY_ID:ST002541 ANALYSIS_ID:AN004187 PROJECT_ID:PR001637 VERSION 1 CREATED_ON 10-30-2024 #PROJECT PR:PROJECT_TITLE The metabolomics analysis of Methionine restriction PR:PROJECT_TYPE targeted metabolomics data PR:PROJECT_SUMMARY Methionine restriction (MR) provides metabolic benefits in many organisms. PR:PROJECT_SUMMARY However, mechanisms underlying the MR-induced effect remain incompletely PR:PROJECT_SUMMARY understood. Here, we show in the budding yeast S. cerevisiae that MR relays a PR:PROJECT_SUMMARY signal of S-adenosylmethionine (SAM) deprivation to adapt bioenergetic PR:PROJECT_SUMMARY mitochondria to nitrogenic anabolism.In particular, decreases in cellular SAM PR:PROJECT_SUMMARY constrain lipoate metabolism and protein lipoylation required for the operation PR:PROJECT_SUMMARY of the tricarboxylic acid (TCA) cycle in the mitochondria, leading to incomplete PR:PROJECT_SUMMARY glucose oxidation with an exit of acetyl-CoA and alpha-ketoglutarate from the PR:PROJECT_SUMMARY TCA cycle to the syntheses of amino acids, such as arginine and leucine. This PR:PROJECT_SUMMARY mitochondrial SAM-induced response, namely mitoSIR, promotes cell fitness PR:PROJECT_SUMMARY through the coordination of mitochondrial fuel metabolism with the nitrogenic PR:PROJECT_SUMMARY synthesis of amino acids. PR:INSTITUTE Zhejiang University PR:DEPARTMENT Life Sciences Institute PR:LAST_NAME Cunqi PR:FIRST_NAME Ye PR:ADDRESS 866 Yuhangtang Rd, Hangzhou 310058, P.R. China PR:EMAIL yecunqi@zju.edu.cn PR:PHONE 15267181160 PR:DOI http://dx.doi.org/10.21228/M83M7P #STUDY ST:STUDY_TITLE Methionine restriction constrains lipoylation and activates mitochondria for ST:STUDY_TITLE nitrogenic synthesis of amino acids (Part 1) ST:STUDY_SUMMARY Methionine restriction (MR) provides metabolic benefits in many organisms. ST:STUDY_SUMMARY However, mechanisms underlying the MR-induced effect remain incompletely ST:STUDY_SUMMARY understood. Here, we show in the budding yeast S. cerevisiae that MR relays a ST:STUDY_SUMMARY signal of S-adenosylmethionine (SAM) deprivation to adapt bioenergetic ST:STUDY_SUMMARY mitochondria to nitrogenic anabolism. In particular, decreases in cellular SAM ST:STUDY_SUMMARY constrain lipoate metabolism and protein lipoylation required for the operation ST:STUDY_SUMMARY of the tricarboxylic acid (TCA) cycle in the mitochondria, leading to incomplete ST:STUDY_SUMMARY glucose oxidation with an exit of acetyl-CoA and alpha-ketoglutarate from the ST:STUDY_SUMMARY TCA cycle to the syntheses of amino acids, such as arginine and leucine. This ST:STUDY_SUMMARY mitochondrial SAM-induced response, namely mitoSIR, promotes cell fitness ST:STUDY_SUMMARY through the coordination of mitochondrial fuel metabolism with the nitrogenic ST:STUDY_SUMMARY synthesis of amino acids. ST:INSTITUTE ZheJiang University ST:DEPARTMENT Life Sciences Institute ST:LAST_NAME Cunqi ST:FIRST_NAME Ye ST:ADDRESS 866 Yuhangtang Rd, Hangzhou 310058, P.R. China ST:EMAIL yecunqi@zju.edu.cn ST:PHONE 15267181160 ST:SUBMIT_DATE 2023-04-05 #SUBJECT SU:SUBJECT_TYPE Yeast SU:SUBJECT_SPECIES Saccharomyces cerevisiae SU:TAXONOMY_ID 4932 SU:GENOTYPE_STRAIN CEN.P.K #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - met6KO_0h_1 Sample Type:0h RAW_FILE_NAME=met6KO_0h_1.wiff SUBJECT_SAMPLE_FACTORS - met6KO_0h_2 Sample Type:0h RAW_FILE_NAME=met6KO_0h_2.wiff SUBJECT_SAMPLE_FACTORS - met6KO_0h_3 Sample Type:0h RAW_FILE_NAME=met6KO_0h_3.wiff SUBJECT_SAMPLE_FACTORS - met6KO_15h_1 Sample Type:15h RAW_FILE_NAME=met6KO_15h_1.wiff SUBJECT_SAMPLE_FACTORS - met6KO_15h_2 Sample Type:15h RAW_FILE_NAME=met6KO_15h_2.wiff SUBJECT_SAMPLE_FACTORS - met6KO_15h_3 Sample Type:15h RAW_FILE_NAME=met6KO_15h_3.wiff SUBJECT_SAMPLE_FACTORS - met6KO_2h_1 Sample Type:2h RAW_FILE_NAME=met6KO_2h_1.wiff SUBJECT_SAMPLE_FACTORS - met6KO_2h_2 Sample Type:2h RAW_FILE_NAME=met6KO_2h_2.wiff SUBJECT_SAMPLE_FACTORS - met6KO_2h_3 Sample Type:2h RAW_FILE_NAME=met6KO_2h_3.wiff SUBJECT_SAMPLE_FACTORS - met6KO_4h_1 Sample Type:4h RAW_FILE_NAME=met6KO_4h_1.wiff SUBJECT_SAMPLE_FACTORS - met6KO_4h_2 Sample Type:4h RAW_FILE_NAME=met6KO_4h_2.wiff SUBJECT_SAMPLE_FACTORS - met6KO_4h_3 Sample Type:4h RAW_FILE_NAME=met6KO_4h_3.wiff SUBJECT_SAMPLE_FACTORS - met6KO_6h_1 Sample Type:6h RAW_FILE_NAME=met6KO_6h_1.wiff SUBJECT_SAMPLE_FACTORS - met6KO_6h_2 Sample Type:6h RAW_FILE_NAME=met6KO_6h_2.wiff SUBJECT_SAMPLE_FACTORS - met6KO_6h_3 Sample Type:6h RAW_FILE_NAME=met6KO_6h_3.wiff #COLLECTION CO:COLLECTION_SUMMARY Care was taken to quench cells quickly in -40℃ and maintain metabolites in CO:COLLECTION_SUMMARY acid to minimize oxidation CO:SAMPLE_TYPE Yeast cells #TREATMENT TR:TREATMENT_SUMMARY Mutant MET6KO cells were cultured in SD medium with the supplements of Met and TR:TREATMENT_SUMMARY growed to log phase, then cells were washed with normal SD medium and TR:TREATMENT_SUMMARY re-cultured in SD medium #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Briefly, equal OD units of cells were rapidly quenched to stop metabolism by SP:SAMPLEPREP_SUMMARY addition into 4 volumes of quenching buffer containing 60% methanol and 10 mM SP:SAMPLEPREP_SUMMARY Tricine, pH 7.4 that was pre-cooled to -40°C. 5 min after holding at -40°C, SP:SAMPLEPREP_SUMMARY cells were spun at 5,000 g for 3 min at 0°C, washed with the same buffer, and SP:SAMPLEPREP_SUMMARY then resuspended in 1 mL extraction buffer containing 75% ethanol and 0.5 mM SP:SAMPLEPREP_SUMMARY Tricine, pH 7.4. Intracellular metabolites were extracted by incubating at 75°C SP:SAMPLEPREP_SUMMARY for 3 min, followed by chilling on ice for 5 min. Samples were spun at 20,000 g SP:SAMPLEPREP_SUMMARY for 1 min to pellet cell debris, and 0.9 mL of the supernatant was transferred SP:SAMPLEPREP_SUMMARY to a new tube. After a second spin at 20,000 g for 10 min, 0.8 mL of the SP:SAMPLEPREP_SUMMARY supernatant was transferred to a new tube. Metabolites in the extraction buffer SP:SAMPLEPREP_SUMMARY were dried using a vacuum concentrator system (Labconco) and stored at -80°C SP:SAMPLEPREP_SUMMARY until analysis. Dried metabolite extracts were resuspended in 60% acetonitrile SP:SAMPLEPREP_SUMMARY for injection. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Low pH polar CH:INSTRUMENT_NAME Shimadzu 20AD CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 2.1mm,5um) CH:COLUMN_TEMPERATURE 45 CH:FLOW_GRADIENT 0.01 min 80% B, 20 min 20% B, 20.5 min 80% B, 34 min 80% B. CH:FLOW_RATE 0.15ml/min CH:SOLVENT_A 20 mM ammonium carbonate and 0.1% (v/v) ammonium hydroxide CH:SOLVENT_B acetonitrile CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 6500+ QTrap MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:MS_COMMENTS SCIEX OS MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak intensity MS_METABOLITE_DATA_START Samples met6KO_0h_1 met6KO_0h_2 met6KO_0h_3 met6KO_15h_1 met6KO_15h_2 met6KO_15h_3 met6KO_2h_1 met6KO_2h_2 met6KO_2h_3 met6KO_4h_1 met6KO_4h_2 met6KO_4h_3 met6KO_6h_1 met6KO_6h_2 met6KO_6h_3 Factors Sample Type:0h Sample Type:0h Sample Type:0h Sample Type:15h Sample Type:15h Sample Type:15h Sample Type:2h Sample Type:2h Sample Type:2h Sample Type:4h Sample Type:4h Sample Type:4h Sample Type:6h Sample Type:6h Sample Type:6h 13C-Methionine 13C-Serine 13C-taurine 6112.1177 8292.2821 3509.1413 2923.0027 7154.9729 4838.2125 3368.6832 8951.6481 3949.4956 6229.6774 4089.4012 6018.5112 4516.3624 3262.3712 13C-Xanthine 3284.9432 2412.6753 2543.0006 2_3-Diphosphoglyceric acid 17505.4390 12123.3670 5233.6749 14405.9061 31150.8621 24870.7589 11991.6310 14926.2390 14378.0318 20140.3533 21283.9081 22705.1008 16170.7993 7039.8813 4341.9757 2_4-Dihydroxybenzoic acid 23765.4043 33318.1788 48845.7430 74133.2947 26399.5839 44026.3201 30737.3186 40838.3343 44220.2784 39943.7481 8969.9646 20220.1068 19921.7059 69231.0023 47199.7109 2-deoxyglucose-6-phosphate 2192.1825 2506.6089 1926.7595 1896.4914 4286.7637 2704.2192 2-Isopropylmalic acid 3319908.2190 10004742.4600 10752748.8600 858226.8500 622368.3965 836054.6836 981005.8918 785959.8977 1900253.4840 1399921.7050 2038503.4940 2560697.3550 1421878.5340 1570263.3720 7949461.4440 2-Ketohexanoic acid 25439.9181 52078.3476 41841.5971 19165.7113 20103.5737 26923.5902 9772.5132 14261.9879 18082.3532 25445.7435 27090.4452 27353.7767 24854.7805 24378.5206 32176.0004 2-Keto-L-gluconate 9034.6733 17441.0437 24882.8428 8638.8879 7333.2312 8938.1685 4949.4564 10048.0352 8185.8195 6120.6372 21323.2549 17604.5532 9785.8374 16751.3219 29221.9055 2-Oxo-4-methylthiobutanoic acid 33281.6933 42451.9543 43547.8516 27924.8965 20956.7207 18816.7134 17987.0889 20755.7743 46531.8706 12753.5752 19626.7765 7935.3578 9527.1468 7104.4472 39105.4455 3-Hydroxy-3-methylglutaryl-CoA 3-Hydroxybutyryl-CoA 3-Methylphenylacetic acid 36660.0740 55488.1350 177326.5060 168693.7035 210717.3837 162728.3101 131165.4552 134797.6436 176593.0564 128233.8296 153450.5051 82405.8947 95073.6281 30855.8848 100294.3028 3-Methylthiopropionic acid 3-Phosphoglyceric acid 21541.9596 6605.9360 5406.6784 10125.2247 7223.2728 8031.0098 5395.0627 25294.2167 10764.8862 5594.4240 6615.1380 5587.5129 4097.9780 2202.1792 3319.3068 4_5-Dihydroorotic acid 173622.5865 182011.9212 242046.8301 174854.5585 210160.3089 364574.5437 208349.9276 125004.1042 218033.6830 225915.3944 174369.3003 235683.8681 164536.6332 185960.8267 184888.8913 4-Hydroxybenzoic acid 186364.6532 288352.0576 161047.2882 192761.7276 256079.0955 314979.6608 288198.3360 368618.7601 207105.3359 138789.1597 238032.8111 242165.5014 189076.4569 214417.4006 122899.5634 4-Hydroxyphenylpyruvic acid 4646.6987 2526.9914 6342.7235 3729.8867 3879.6819 4679.8762 6033.2563 6098.1387 4479.5631 2780.3642 5774.5176 4-Pyridoxic acid 219178.0689 196864.7625 1270298.2760 484031.4890 232537.2170 329942.5390 193358.4838 1052977.5490 241227.2383 273248.9211 519053.8023 290146.2994 424963.5103 608482.2400 215377.8810 5-Thymidylic acid 14713.6331 16758.6563 10427.5421 9634.2706 7523.0951 17471.9895 12614.8189 16152.2231 20963.5290 20011.5042 14029.1184 45935.8595 14791.1267 14987.9756 8684.8941 6-Phosphogluconic acid 77837.2833 102223.8466 145155.8460 15054.9541 34911.0374 22521.3012 24262.2299 53201.1732 54380.3200 50021.8029 30921.7717 163942.4848 47427.0025 51560.2123 70014.0013 6-Phosphonoglucono-D-lactone 7171.9001 14853.9420 17595.0600 9617.9513 12101.9759 30570.4392 4193.6014 12837.0461 22182.8235 16284.9635 26697.6697 18567.8176 13979.6664 13942.4763 17442.2047 acetoacetate 383186.6881 883016.3394 591948.7823 469072.3516 760920.5121 484769.3909 680155.3747 614275.7969 423780.8788 1076996.8560 1120993.4300 641756.0697 720359.1134 830760.9394 661957.5573 Acetoacetyl-CoA acetyl-CoA Acetylphosphate 144608.6527 383393.0749 347091.5468 276709.2032 341518.6183 358858.7730 279861.1618 219610.0777 398779.4035 216726.1885 324678.0096 173827.6759 159172.3083 281665.5021 350322.6630 Adenosine phosphosulfate 5601.6352 6193.8472 3275.8741 4371.7979 2691.7645 7838.0526 3010.1292 3190.7880 7232.7638 3536.4053 1640.9075 3843.5086 4652.8096 3555.4919 Adenosine triphosphate 173708.6786 468140.4877 209129.7465 533905.9539 726643.1207 818478.8072 1165262.5310 1077710.6100 1292093.7700 370991.0643 378882.8784 1350333.1560 513311.1037 107225.9849 286267.8267 ADP 1309557.3350 1676961.8510 1395972.7430 2055843.1100 2150849.6290 1841046.2400 1621551.3530 1624681.8220 2088464.3010 2149132.4340 2971515.2950 2747298.4390 2349244.7360 2197418.4600 1268981.8140 ADP-glucose 3384.5944 Allantoic acid 37069.5991 99341.5091 103823.1505 46994.2166 36142.3343 41305.7363 48331.7087 59092.4528 101192.6040 97778.2642 126517.1902 97973.5581 67930.1480 78983.7366 97784.7139 Allantoin 7284.3926 2946.8230 3345.5499 2620.3853 Alpha-ketoisovaleric acid 171184.1479 288018.4500 323254.3014 1095361.8090 1229546.8100 1013186.8550 199759.9949 142685.1984 335986.3978 935391.0716 1132635.3010 1220650.5660 1206078.2970 1257105.6720 254610.4650 Aminoadipic acid 156688.9408 507117.7655 525222.4974 18943.7993 23420.6556 13098.4274 39249.0814 25883.1066 63267.7728 46966.9527 54370.7254 49525.4501 30091.8999 38378.4876 446090.0622 Ascorbic acid 33586.7856 61431.6915 34361.1101 85388.4766 52023.8944 82918.7285 39042.3473 43529.0446 49635.9439 30021.2712 68871.2968 88260.5629 51685.1181 34926.3987 36513.5540 Butyryl-CoA Carbamoyl phosphate 47377.1521 115610.7955 66751.1626 1950486.3900 2799681.5400 2229253.5450 143714.7262 135366.7724 296274.0087 1840431.4520 2040710.4710 1955404.0440 2063646.7230 2020003.1740 47737.9168 CDP 9548.2179 4280.3745 2263.5169 9270.1056 18211.4232 27249.3674 5406.6485 6145.3229 9091.6125 4529.7670 12301.0919 22422.9892 7024.7374 6941.3290 2774.9229 CDP-Ethanolamine 867.0993 5546.7997 3795.6540 15337.9080 12680.6653 15607.0761 4046.5837 3744.3639 3749.3787 7572.0975 11324.0680 8465.4240 10241.8972 15926.6810 2064.4138 Cellobiose 6609.8698 2708.9288 2530.5311 40485.8184 28003.3547 32583.1210 3702.5443 10331.2394 4184.2232 15182.7725 18182.6395 23019.4320 21900.1277 22462.6011 6781.0603 Cholesterol sulfate 283965.4239 287287.0145 318422.6039 525413.5699 309672.5172 497555.1925 286686.9794 441668.0381 265879.3631 240733.2213 338558.8927 316278.9925 847549.7358 321223.5068 276183.3723 Cholic acid 5845.7931 3834.1161 2346.7622 8196.3382 4770.9451 6478.0847 6302.1094 4325.4254 9241.9691 9969.6514 6196.9762 6771.1585 4834.7000 10896.0467 cis-Aconitic acid 116537.9950 239677.3469 297954.4476 2673652.9980 3167117.8100 3824006.2320 134087.3890 76997.1925 344325.4719 281541.8189 360274.0825 567598.8051 706898.2403 519795.0248 159825.7770 Citicoline 14837.1359 11917.6471 15360.6065 22976.6668 13165.8397 17970.4251 9127.7426 15035.3707 12915.5912 22087.3831 31225.5266 32367.7629 24003.1899 28649.1555 11612.5115 Citraconic acid 626213.5992 446672.4793 694440.2344 705655.7820 701595.5420 1094684.4330 575451.3452 554862.3923 909561.0033 588830.4842 668627.5963 701920.0551 416054.4132 459763.2096 547554.7083 Citramalic acid 423239.7238 1068314.4470 1001570.7740 357419.8127 128941.2695 199927.0743 203600.4984 198013.9070 321019.3724 242816.3840 350831.9013 335965.9117 342537.4459 223964.5700 842158.4207 Citric acid 71601.6819 533680.7209 370281.1449 46868.6984 21981.3587 209666.0201 892830.9509 1881168.3720 232922.0786 99556.6343 Coenzyme A Cyclic AMP 57009.2214 74650.1641 63221.8907 94254.9502 110078.6539 233781.6758 111893.1641 106430.7855 72749.7413 200065.0755 221906.9784 3003869.4070 223249.7229 149624.9016 70010.8992 Cyclic-Di-GMP Cytidine triphosphate D-2-Hydroxyglutarate 809250.8443 1677127.3360 1560537.0690 706090.7368 376554.7901 457807.0520 321985.1706 285911.7130 489335.7071 736079.2449 805412.8451 869992.6567 745234.3831 527490.6367 1273013.1200 dCDP 9437.2425 15105.3567 14813.6018 14554.5810 11061.5735 16123.1452 14293.2689 13746.7854 16183.7862 11023.4604 19911.2708 20460.1984 15104.6027 14006.8106 10763.2702 dCTP 3754.2306 2134.4162 2966.2001 4313.3325 Deoxyadenosine triphosphate Deoxycholic acid 3253.3274 2972.8367 4348.9353 4055.0427 5961.4942 6482.1398 5099.3016 10406.8093 6067.8232 4984.7985 7260.1877 2943.1595 4465.6156 6359.7287 Deoxyinosine 3281.6255 4595.2490 Deoxyribose 1-phosphate 37393.3033 82286.2287 121990.7023 185306.4377 163558.1950 172719.5514 36970.8137 31797.2534 106814.8525 146672.2292 278124.6798 206581.9513 231048.1674 187222.5962 85224.6221 Deoxyuridine 40982.1017 42514.6072 35849.9599 53054.1099 43581.6036 41758.0288 34489.0763 36480.2982 50230.7619 37020.2571 37146.2494 32729.7630 26300.4513 42359.8788 44101.3065 Deoxyuridine triphosphate 2121.5011 Dephospho-CoA D-Erythrose 4-phosphate 315175.6835 613391.0980 544637.1440 482949.4801 499204.3062 492172.0789 377880.2618 352754.7194 658900.1149 425187.3022 526897.3260 315129.6852 287355.2564 442955.1974 468715.7384 dGDP 945968.2245 1255522.8530 1009360.3080 1540880.8350 1749850.2510 1476596.8130 1197387.1240 1144861.4290 1495871.9260 1634729.5000 2407923.7200 2042785.2380 1777350.1130 1745205.4570 929216.0450 D-Glyceraldehyde 3-phosphate 1171636.8340 1356992.4190 965457.7438 316478.6270 173114.8845 246476.0122 590103.0130 484716.5703 754497.1463 550790.9119 560614.3645 487103.9940 459571.3485 308266.2352 902559.9160 dGTP 357974.7360 379222.4113 179401.1361 309900.9631 225409.7820 620714.9909 1246957.7180 1590460.7850 89794.1132 258170.3111 386328.6976 1742365.4970 715902.6246 643453.4188 78827.8249 Dihydroxyacetone phosphate 854372.8461 1076818.0290 700175.8067 217879.2069 140086.4792 211672.2415 417525.0232 362675.0811 548436.3597 447941.6475 464350.7540 383664.6213 366540.8078 216306.4246 708360.7046 dTDP dUMP 9655.5312 6824.3833 8757.0506 5751.1845 4519.0826 3232.8185 6031.3176 4345.1628 7803.4145 7914.0633 3693.6641 4842.4534 3792.3497 7674.6960 9521.0381 Farnesyl-PP 12576.6913 13396.9340 5569.6642 11250.8667 12124.9946 14962.7782 4358.0634 1852.1046 8032.6117 2597.1695 11229.9731 5824.4395 4220.7412 7622.5369 7921.6205 Flavin Mononucleotide 42165.9125 45924.8392 45656.1059 20937.3553 28836.8894 23844.4545 38726.9850 34505.8722 37451.2358 38972.9818 43991.0626 45018.3351 39173.5950 35375.7402 31711.9675 Fructose 1_6-bisphosphate 20556.7668 2835.6180 11842.7945 13907.3776 22194.0357 12902.8608 5337.9868 10250.9963 6472.6306 8889.7595 18183.1674 13726.1964 4418.2444 19459.3314 10294.7878 Fructose 6-phosphate 501083.4020 1017856.6010 983080.7198 727897.7016 755221.0706 766466.4168 586241.7412 511286.0880 995331.9274 559347.6940 744713.2454 517556.1768 468390.7717 609346.4943 778810.5018 Fumaric acid 171295.6984 249425.0934 443902.0781 1149765.2890 1187581.2790 1083684.0570 230523.0183 126486.5449 376124.1702 1033258.1650 1066301.7160 1192424.2610 1284025.9930 1245064.0520 267143.5020 Geranyl-PP 5568.5147 3962.9478 3513.9536 4262.7204 3644.5618 6250.9481 4628.7817 5117.9593 3567.6787 2999.6206 3572.6889 Glucaric acid 5124.2850 6413.2027 9116.8179 33806.1091 38878.5115 31777.8890 6011.4477 3218.8869 6809.4495 7888.0091 6982.5573 15368.7250 15593.8013 23114.8336 3068.7941 Gluconic acid 499666.9101 621984.0940 995556.4577 131145.8522 167530.9928 254906.6190 265298.7171 300580.0529 342862.0343 240651.0118 554384.3600 552843.8262 200400.6010 246421.2243 851008.8661 Gluconolactone 8186.3130 1523.4055 2347.3664 3185.7463 2736.9971 2741.7847 2046.7595 3665.7629 8866.0557 2564.0088 4684.7604 9341.9475 13608.6261 4089.7509 Glucose 1-phosphate 32712.5895 100247.0912 76445.2074 106984.2353 111866.3859 91608.2319 62136.8925 45474.3023 99517.7013 91104.6405 114738.9251 93493.5473 86628.2644 99226.3523 105882.3417 Glucose 6-phosphate 494424.7874 915666.9141 889305.6247 726931.9094 745857.7847 822779.3514 539887.7970 541644.6534 925822.9739 591274.0408 818823.5470 534880.0008 493809.1186 628012.5476 743544.0027 Glutathione 5113667.0300 11880329.5500 8188631.1720 4981130.7580 2694836.3460 4794578.4170 2257580.0500 2097896.2630 4548708.1980 6464659.5270 7644724.0050 6467557.1610 8729260.5560 4329992.0570 13818593.0200 Glyceric acid 37720.4768 49343.2179 52298.7580 144212.3684 112718.5304 110493.6343 47412.6195 48273.4010 58521.2715 98358.5727 144538.0472 193360.8897 82597.1634 131678.8292 42796.0350 Glyceric acid 1_3-biphosphate 2830582.0890 1680851.6960 4404352.5990 3854214.0750 3735443.6430 3887761.5340 1873658.3600 2436143.7730 5151850.1200 2775523.5310 3428077.6720 1769170.9420 2324156.6310 1416422.9420 4119324.7480 Glycerol 3-phosphate 180611.3435 301650.9475 118610.3808 65629.5666 48400.5125 62575.5182 70800.1757 57479.1602 45557.9044 58446.0145 78962.2623 410705.8304 76555.7178 68725.0426 101904.1777 Glycolate 7649.0140 7353.4746 5616.5143 3741.6714 5360.1274 13910.4945 11822.7552 11768.2468 3736.1828 7118.4874 3464.9119 12210.4985 3969.2867 4994.3919 3931.7976 Glyoxylic acid 25407.2425 24986.5724 17317.1100 29241.8411 26747.9372 26126.7760 26770.1503 21797.0611 20014.8790 24634.9733 31147.3733 24615.8216 23279.0017 16822.2935 18859.2145 Guanidoacetic acid 30309.8417 5578.1199 21760.0105 15747.7349 22203.4417 23921.3816 Guanosine 3^_5^-bis(diphosphate) 2953.3805 3819.4355 2841.6080 3959.0142 2319.5112 2307.6334 2916.5979 Guanosine diphosphate 1875.1944 2573.3450 4159.0338 Guanosine triphosphate 2245.7992 hexose-phosphate 3957920.5320 7336488.2940 6649425.7760 5466351.5720 5557960.4330 5886869.5830 4583205.0950 4220776.8690 6766418.6320 4703586.9610 6524379.8960 4328419.8330 3676912.0460 4954433.0570 5778806.8210 Hydroxyisocaproic acid 54946.4740 31778.0115 24463.3580 36386.8248 69607.6078 67616.0267 42064.7109 24178.9617 42007.3521 27910.0787 44618.8070 43168.8200 27307.5684 44446.9889 21546.2969 Hypoxanthine 38395.2211 89329.5673 92017.2933 5075233.9580 4108284.7190 4831019.7400 77694.0326 54434.2756 175861.8665 3101464.8010 3419843.7310 3033036.2430 6212557.4490 7291154.9500 77110.9148 IDP 202832.3383 274713.5689 223496.9987 332722.5309 334223.3928 343666.8763 253822.9742 248576.3670 348104.4804 386282.6629 519141.9389 427807.7444 384454.9719 369519.0349 225073.3216 Indole-3-carboxylic acid 1734.5242 2506.2092 4407.1311 19464.8086 32291.2559 32109.8860 4269.3593 4006.9974 6449.5372 21572.1545 27200.6139 40212.5004 51233.6007 33433.6931 4949.8658 Indoleacrylic acid 79183.2499 64014.0170 76159.7118 78230.7087 94749.6443 150132.1127 163205.1726 119486.1291 368997.1307 149064.4357 38522.7571 38789.5255 42505.0255 69963.3404 47232.7403 Inosine 160878.3302 443449.2350 364593.6588 19871261.7300 17652546.5500 20665874.1800 306173.5370 291192.1128 701041.9418 12424705.5800 15331938.1000 16337305.7000 23351025.5000 28042368.9000 337431.0993 Isocitric acid 93614.7971 25571.0654 13702.6625 23184.5489 8866.3623 21671.6364 11223.3608 27431.4290 20213.8496 31614.4666 9721.0771 19743.6922 7059.8343 34498.8785 Kynurenic acid 460907.3833 1027565.9430 1154159.2110 853256.9322 898465.0858 1053752.3440 407072.4599 337133.0027 608216.5394 1377735.7050 1186774.8610 844724.2560 1406139.3580 1146073.5090 1089428.0280 L-Homocysteic acid 985.7699 10775.2917 5580.0203 33231.3336 42908.2480 29122.8965 13103.8772 20613.5238 36673.4786 75781.5509 96067.2864 96125.5914 41308.9023 75999.9259 5419.5424 L-Lactic acid 1525277.8930 1790656.3790 1271707.0730 2305032.3180 3350484.9200 2110753.8670 1481280.9850 1761864.2050 1569890.3730 1578692.1930 2211492.0400 1983169.0430 1949017.3340 1957885.7820 1417903.9120 L-Malic acid 1347075.8990 2510993.0420 2976275.1980 10744046.6400 11841360.9800 10761581.1400 1826402.7820 1662399.0930 3798787.3470 10219306.1300 9897423.1880 11687682.5900 12014668.5300 11477802.8400 1803961.2590 Maleic acid 564521.5212 1050112.0460 761024.0268 1093312.5100 835494.7793 759465.2412 537110.0088 603594.7886 894437.5218 611335.8368 648373.0230 483074.9510 435631.8581 824990.5549 756806.6678 Malonyl-CoA 3642.1242 2135.1001 Methylmalonic acid 533707.4577 459394.1640 759467.9672 2296794.4190 1821622.5670 2031621.3130 643181.0015 526659.8248 1391016.1650 1522861.7920 2122571.3200 2689022.4610 2235721.1950 1845884.0930 642866.6627 myo-Inositol 99423917.6700 87129307.5100 85657654.1900 95825163.6900 103750010.1000 91077718.6700 89568829.0000 87431231.4900 93287368.5800 96987947.6900 104071076.0000 85506872.6200 85878264.8100 87386115.1100 80714931.3200 NA 207594.8676 232258.8384 396666.2617 169768.0590 601416.8692 723134.7543 34561.6821 35985.6492 164845.7372 56102.4139 207665.1836 630950.5658 434790.9565 346294.9517 286998.9862 N-Acetyl-glucosamine 1-phosphate 126211.4576 207850.9666 172988.0370 262989.4786 200233.9224 247624.7427 105681.2870 85414.0291 141749.3437 167800.0978 185992.0987 220429.7568 208903.7482 173642.9138 168822.1017 N-Acetyl-L-alanine 16237.3664 28524.3514 16484.8680 69728.5520 54326.5795 53316.3435 12597.7906 18162.5962 17191.3853 37797.4165 42420.5882 191444.8315 64435.2386 46803.9385 17580.4931 NAD 13797402.5900 14101429.4600 14197420.0000 18007939.8700 19763907.9100 16523587.0100 16454278.8300 14410813.0200 11787624.3800 19465994.8600 21896771.6900 16561092.9000 17080611.6600 20552737.5200 12349301.2600 NADH 798325.3070 1033663.3620 902260.6153 466862.9862 481957.0255 576331.2446 569441.8731 583599.9039 1002874.7220 1093006.1910 860162.4944 1275260.5840 1253087.0370 1164195.1360 1125543.0390 NADP 822825.8664 998699.2902 846070.4790 944012.9744 1208459.8210 938202.8951 1287491.5410 1159342.0450 1246876.1740 1139300.0350 1561607.4150 1160112.6790 1003828.1190 772361.3884 668969.7792 NADPH 11765.7185 26186.3048 28357.3641 19399.1363 25351.8011 17783.2288 40745.3691 26624.6273 73155.5009 30663.8419 47052.1252 76630.9397 55025.7353 36567.0523 19732.5733 Nicotinic acid 27591.8508 59877.3806 89889.0676 115880.6732 117145.3089 octulose-1_8-bisphosphate 74232.2732 57981.7649 129703.0807 104606.5710 112322.3118 114167.9412 62679.8329 86399.1691 146961.3017 65970.6981 129721.1198 59858.3854 70545.0065 62331.2397 117923.3880 Octulose?8-Phosphate 103043.5366 170568.8706 139973.0336 69201.0173 79112.0144 74444.9846 70652.4048 88828.4511 123186.6944 108177.8416 144133.0470 107054.4400 79362.1665 110230.3249 141321.9711 Orotic acid 1929974.2700 4615109.2060 4605137.2350 87342.1915 112417.8689 105251.1150 802418.7000 737993.2038 1582807.5950 480888.6599 709856.9877 426243.5475 240790.5986 297970.7990 3689404.2120 Orotidylic acid 50906.0394 77182.3254 97758.1246 146291.4743 150861.4135 59454.6765 165175.8196 94031.6767 146438.6951 101348.6328 65689.8842 52033.2600 52202.6212 135487.2732 180174.9882 Ortho-Hydroxyphenylacetic acid 100313.5689 67355.1153 114876.7894 136926.3613 99127.2829 145001.3784 62845.6568 72118.0211 127966.5676 51824.7450 117902.4120 72740.8666 77214.6914 55400.0832 107647.8332 Oxalacetic acid 19756.7534 23560.0927 10643.5182 25880.2596 61709.3982 17866.7902 37536.4647 17479.3206 20316.4759 29083.9352 44880.7292 29020.8441 25309.2187 24462.7952 23780.7311 Oxidized glutathione 4477292.0410 7764270.4620 10552251.1100 5314732.1470 7924905.3170 6799593.7350 4139689.5490 3430606.8770 6771474.7250 7051621.6660 8514999.9820 11662613.2300 10002374.1800 10844325.5500 6410264.0370 Oxoglutaric acid 445344.6425 382171.6550 159609.3450 529415.7179 167851.8039 473211.0230 888040.4618 126080.8624 61782.0125 323516.4258 153329.5643 117891.6853 218897.6253 215931.8592 225409.2903 p-Aminobenzoic acid 58862.9528 98622.9289 93818.3474 54472.0797 76196.1485 104837.0635 84819.4839 Pantothenic acid 66655.9405 113843.9464 109899.1003 137736.5452 138543.0410 159410.5734 186875.4664 181303.2398 355661.3443 294309.3959 364079.9696 724037.7413 236269.1574 276148.5865 121541.1492 Phenyllactic acid 4435.4784 9079.1818 5423.2717 44767.2878 56600.7357 60800.0652 4806.8600 7720.4543 19599.1153 39742.8475 40269.7975 81864.8327 56108.7083 58752.9159 4067.6986 Phenylpropiolic acid 77059.4785 74050.3295 98820.4101 164671.6316 58277.4709 86440.9699 137200.4651 71655.3780 77716.0787 130778.3779 82674.6668 44283.7822 126022.4008 82353.1543 Phenylpyruvic acid 48486.0566 43218.2785 35095.4218 52368.1059 44937.3824 63235.1909 30748.6387 32130.1186 88511.5223 55433.5226 65801.3709 45941.5816 38326.7267 26769.5780 55355.3553 Phosphoenolpyruvic acid 85257.7431 104731.1330 85516.0002 126624.0152 75184.8847 68680.2936 116668.4752 89573.8324 117823.0835 184485.6276 232354.7714 176111.2025 146968.6766 215896.3910 70661.3247 Phosphoribosyl pyrophosphate Prephenate 2739.7390 2504.8806 3597.7051 2622.1325 2107.9893 2431.2273 Propionyl-CoA Pyroglutamic acid 19505.7625 50181.7289 36035.6138 82538.5676 75894.7595 73804.3212 40757.9953 51530.9161 43413.0333 55189.2252 92576.9986 270012.5673 80695.7862 70399.7304 18055.7656 Pyrophosphate 82979.8485 162721.5113 137767.9677 112745.7539 76683.9800 66969.3027 46418.5746 40339.0102 68280.1743 96090.3592 109946.3377 83578.7352 103700.2612 73093.9422 97927.4616 Pyruvic acid 18510.8583 33371.0998 18735.6976 16584.1403 22512.5052 34062.1068 17521.0393 18597.4599 34362.0383 17858.1259 30576.5003 29415.5298 21031.0775 21942.2148 28208.5169 Quinolinic acid 89641.4585 149644.6108 187068.4198 413838.9280 295110.1289 390516.5831 153811.0613 150209.8708 257811.1829 425391.6518 480532.7721 515826.1846 465317.8903 486137.5042 123329.0754 Ribose 1-phosphate 325190.4095 575594.8706 540110.6358 528987.4921 442743.3458 401908.9524 291004.3100 260291.7046 436701.2697 618614.7159 762865.7059 723505.8541 750978.5680 712685.9409 508119.4709 (R)-lipoic acid 2831.4463 S-Adenosylhomocysteine 1106741.6300 2337504.8180 1976350.8060 1353346.9820 1015993.4570 1231008.9130 694031.8309 504800.4929 916812.5348 1654038.6020 1884906.9510 1954829.6150 1946518.8090 1666299.7240 1726308.1990 Sedoheptulose 1_7-bisphosphate 543542.7802 978382.9149 902426.0280 1032905.3860 1011462.2000 765615.2410 605829.7142 497729.0668 896472.4482 738162.9284 1077020.0700 416745.6936 420260.7244 744651.6446 767950.5378 Shikimate 3-phosphate 321637.8865 327620.1828 470437.1449 149040.4987 394304.0316 416461.6724 20075.0591 30273.2531 86846.8203 13314.7618 154136.4872 458512.1969 312037.1198 219233.9820 219954.2384 Shikimic acid 1720.3286 8552.2084 3101.1486 2863.0689 3466.4189 2153.0245 3868.3626 3937.9437 S-Ribosyl-L-homocysteine 106455.6427 79844.3790 77054.1189 41211.2768 53606.1266 115262.3212 62068.8619 40267.5871 57659.5567 77337.4387 108371.7598 1345098.4790 90952.9089 72666.4225 79513.8695 Succinic acid 467880.1017 422945.2145 631916.8863 2007958.0900 1558016.2990 1750664.2110 598130.4226 448652.1579 1217356.6840 1333286.7940 1772211.3210 2330247.5690 1992729.9950 1626099.9430 570255.0009 succinyl-CoA 2338.0798 4936.4087 5786.9846 4350.7314 2252.2224 3563.3198 4270.9326 2486.2346 2204.3552 Sucrose 1013897.5110 1868892.3350 1745346.5000 218335048.2000 191260042.6000 209195008.2000 7618343.9660 6614294.0880 14649081.6000 87645492.2000 103148590.2000 112543568.1000 132586781.2000 115474466.7000 1454030.3320 Taurine 20885.5343 61239.3191 16876.2379 31597.0522 29850.4570 35864.4357 21213.5007 32515.3728 20466.4282 12467.9485 32637.9918 126670.3208 13474.6279 13085.3332 17233.4475 Taurodeoxycholic acid 2267.7468 2958.9642 3617.7925 4298.5010 4045.8748 3036.3149 5665.9712 11869.0867 3245.9313 7012.8127 3289.2741 Thiamine pyrophosphate 5171.5564 120040.1335 91039.9363 Thymidine 9534.0728 6240.2673 16319.2662 11734.6977 14384.7362 14920.8141 4600.4121 8461.8901 9345.2736 8907.3723 15970.5223 9420.9583 8511.7720 9492.4336 3842.4505 Thymidine 5^-triphosphate Trehalose 978608.3531 1821784.7350 1986513.8310 217711612.2000 188312548.8000 193283757.3000 8380397.0350 6820571.7680 15636539.3400 88050721.6000 102113208.7000 113196920.0000 141290130.0000 133378613.2000 1608310.9190 Trehalose 6-phosphate 90789.5718 116715.5216 87029.6720 200656.3573 220593.1197 184229.5302 352746.2670 335926.6189 415120.3329 340260.3489 372718.0240 195455.2798 172902.5934 241825.0462 83794.5162 Uracil 605595.8838 1549214.3050 1616035.1170 12664483.8500 11679895.6100 11824530.6500 359981.5369 319041.7609 766988.7958 8164275.9280 9772534.7300 10193470.3900 14017897.2100 17104037.2100 1395124.7230 Ureidosuccinic acid 39376.7318 79589.3472 72620.5689 927.4320 2423.1485 3610.2666 13880.1238 14381.6573 25969.7513 7283.2452 12046.8103 7600.0484 7311.0907 5236.2445 54910.1039 Uric acid 228223.4991 164715.0761 268862.6552 183512.1595 1423523.2280 377020.5074 149825.1410 174375.5203 153318.4127 570075.7015 480709.2588 232879.2297 91907.9079 92818.2769 297031.9870 Uridine 1431.9645 2604.0324 5827.2781 355338.4909 323222.6262 335504.1703 3841.9738 10006.9097 15563.7605 209266.4938 263599.8241 282183.2042 399025.5625 488888.6803 3211.2404 Uridine 5^-diphosphate Uridine diphosphate glucose 1639795.8070 1863343.8270 1616736.9190 5990381.4400 5495212.3810 5271309.9020 2093493.1120 1921516.0490 2583596.8400 4377498.2500 4924261.0510 4326839.4680 4323176.8780 4687407.8060 1420923.2110 Uridine diphosphate glucuronic acid 2695.9682 Uridine diphosphate-N-acetylglucosamine 916155.2114 1107297.0790 1097343.9910 1220624.7580 1061520.9310 1072753.7840 952845.5070 844256.1009 1226615.8680 1042834.5090 1046480.9910 1058763.3880 1005801.2240 916524.7538 828646.1882 Uridine triphosphate 59208.5764 77515.0079 120413.0743 195083.4996 125407.4103 337245.3144 181445.5958 147301.2323 374091.6637 191050.9670 328657.3469 127019.3266 253324.8138 186518.6249 44496.4633 Vanillylmandelic acid 8227.6735 9226.0494 9922.2847 4506.0384 7179.5067 8872.3381 12415.1688 14010.1763 9897.6062 9091.0519 15427.9649 12538.6751 13467.9150 12009.9946 9383.8449 Xanthine 66824.3008 332879.9239 52003.1300 855763.0132 814658.7641 1180456.9290 129061.1111 121523.4107 44681.4661 896643.2226 1423602.9710 2609554.5850 1385741.4360 1502910.3660 60120.0906 Xanthosine 48985.5945 110025.0046 60375.7497 433338.8352 395462.2783 403519.6184 32163.5180 24380.5310 51088.1126 835160.6630 905919.9181 1205721.8980 878734.6852 1116076.0720 61896.3688 Xanthurenic acid 39424.1286 56950.1329 17209.1478 18725.8413 28802.6403 10948.7681 31875.6027 16755.9809 15833.3684 13260.3474 14179.1279 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 13C-Methionine 13C-Serine 13C-taurine 13C-Xanthine 2,3-Diphosphoglyceric acid 2,4-Dihydroxybenzoic acid 2-deoxyglucose-6-phosphate 2-Isopropylmalic acid 2-Ketohexanoic acid 2-Keto-L-gluconate 2-Oxo-4-methylthiobutanoic acid 3-Hydroxy-3-methylglutaryl-CoA 3-Hydroxybutyryl-CoA 3-Methylphenylacetic acid 3-Methylthiopropionic acid 3-Phosphoglyceric acid 4,5-Dihydroorotic acid 4-Hydroxybenzoic acid 4-Hydroxyphenylpyruvic acid 4-Pyridoxic acid 5-Thymidylic acid 6-Phosphogluconic acid 6-Phosphonoglucono-D-lactone acetoacetate Acetoacetyl-CoA acetyl-CoA Acetylphosphate Adenosine phosphosulfate Adenosine triphosphate ADP ADP-glucose Allantoic acid Allantoin Alpha-ketoisovaleric acid Aminoadipic acid Ascorbic acid Butyryl-CoA Carbamoyl phosphate CDP CDP-Ethanolamine Cellobiose Cholesterol sulfate Cholic acid cis-Aconitic acid Citicoline Citraconic acid Citramalic acid Citric acid Coenzyme A Cyclic AMP Cyclic-Di-GMP Cytidine triphosphate D-2-Hydroxyglutarate dCDP dCTP Deoxyadenosine triphosphate Deoxycholic acid Deoxyinosine Deoxyribose 1-phosphate Deoxyuridine Deoxyuridine triphosphate Dephospho-CoA D-Erythrose 4-phosphate dGDP D-Glyceraldehyde 3-phosphate dGTP Dihydroxyacetone phosphate dTDP dUMP Farnesyl-PP Flavin Mononucleotide Fructose 1,6-bisphosphate Fructose 6-phosphate Fumaric acid Geranyl-PP Glucaric acid Gluconic acid Gluconolactone Glucose 1-phosphate Glucose 6-phosphate Glutathione Glyceric acid Glyceric acid 1,3-biphosphate Glycerol 3-phosphate Glycolate Glyoxylic acid Guanidoacetic acid Guanosine 3',5'-bis(diphosphate) Guanosine diphosphate Guanosine triphosphate hexose-phosphate Hydroxyisocaproic acid Hypoxanthine IDP Indole-3-carboxylic acid Indoleacrylic acid Inosine Isocitric acid Kynurenic acid L-Homocysteic acid L-Lactic acid L-Malic acid Maleic acid Malonyl-CoA Methylmalonic acid myo-Inositol NA N-Acetyl-glucosamine 1-phosphate N-Acetyl-L-alanine NAD NADH NADP NADPH Nicotinic acid octulose-1_8-bisphosphate Octulose?8-Phosphate Orotic acid Orotidylic acid Ortho-Hydroxyphenylacetic acid Oxalacetic acid Oxidized glutathione Oxoglutaric acid p-Aminobenzoic acid Pantothenic acid Phenyllactic acid Phenylpropiolic acid Phenylpyruvic acid Phosphoenolpyruvic acid Phosphoribosyl pyrophosphate Prephenate Propionyl-CoA Pyroglutamic acid Pyrophosphate Pyruvic acid Quinolinic acid Ribose 1-phosphate (R)-lipoic acid S-Adenosylhomocysteine Sedoheptulose 1,7-bisphosphate Shikimate 3-phosphate Shikimic acid S-Ribosyl-L-homocysteine Succinic acid succinyl-CoA Sucrose Taurine Taurodeoxycholic acid Thiamine pyrophosphate Thymidine Thymidine 5'-triphosphate Trehalose Trehalose 6-phosphate Uracil Ureidosuccinic acid Uric acid Uridine Uridine 5'-diphosphate Uridine diphosphate glucose Uridine diphosphate glucuronic acid Uridine diphosphate-N-acetylglucosamine Uridine triphosphate Vanillylmandelic acid Xanthine Xanthosine Xanthurenic acid METABOLITES_END #END