#METABOLOMICS WORKBENCH bsmith8_20250327_095559 DATATRACK_ID:5797 STUDY_ID:ST003836 ANALYSIS_ID:AN006299 PROJECT_ID:PR002396 VERSION 1 CREATED_ON April 2, 2025, 5:31 am #PROJECT PR:PROJECT_TITLE 13C taurine tracing in K562 human leukemia cells PR:PROJECT_SUMMARY We traced 13C taurine in K562 human leukemia cells. Briefly K562 cells were PR:PROJECT_SUMMARY cultured in serum free RPMI-1640 supplemented with 200uM taurine (1,2 13C2, 98%) PR:PROJECT_SUMMARY or no taurine for 24 h. Untargeted metabolomic analysis was carried out to PR:PROJECT_SUMMARY determine direct incorporation of taurine into any cellular metabolite. PR:INSTITUTE University of Rochester Medical Center PR:LAST_NAME Smith PR:FIRST_NAME Bradley PR:ADDRESS 575 Elmwood Ave, Rochester, NY, 14620 PR:EMAIL bradley_smith@urmc.rochester.edu PR:PHONE 5852756645 #STUDY ST:STUDY_TITLE 13C taurine tracing in K562 human leukemia cells ST:STUDY_SUMMARY We traced 13C taurine in K562 human leukemia cells. Briefly K562 cells were ST:STUDY_SUMMARY cultured in serum free RPMI-1640 supplemented with 200uM taurine (1,2 13C2, 98%) ST:STUDY_SUMMARY or no taurine for 24 h. Untargeted metabolomic analysis was carried out to ST:STUDY_SUMMARY determine direct incorporation of taurine into any cellular metabolite. ST:INSTITUTE University of Rochester Medical Center ST:LAST_NAME Smith ST:FIRST_NAME Bradley ST:ADDRESS 575 Elmwood Ave, Rochester, NY, 14620 ST:EMAIL bradley_smith@urmc.rochester.edu ST:PHONE 5852756645 #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 - K562_C13_Taurine_6 Sample source:leukemia cells | Treatment:C13 Taurine RAW_FILE_NAME(Raw_File_Name)=K562_C13_Taurine_241014_6 SUBJECT_SAMPLE_FACTORS - K562_C13_Taurine_7 Sample source:leukemia cells | Treatment:C13 Taurine RAW_FILE_NAME(Raw_File_Name)=K562_C13_Taurine_241014_7 SUBJECT_SAMPLE_FACTORS - K562_C13_Taurine_8 Sample source:leukemia cells | Treatment:C13 Taurine RAW_FILE_NAME(Raw_File_Name)=K562_C13_Taurine_241014_8 SUBJECT_SAMPLE_FACTORS - K562_C13_Taurine_9 Sample source:leukemia cells | Treatment:C13 Taurine RAW_FILE_NAME(Raw_File_Name)=K562_C13_Taurine_241014_9 SUBJECT_SAMPLE_FACTORS - K562_C13_Taurine_10 Sample source:leukemia cells | Treatment:C13 Taurine RAW_FILE_NAME(Raw_File_Name)=K562_C13_Taurine_241014_10 SUBJECT_SAMPLE_FACTORS - K562_unlabeled_1 Sample source:leukemia cells | Treatment:unlabeled RAW_FILE_NAME(Raw_File_Name)=K562_unlabeled_241014_1 SUBJECT_SAMPLE_FACTORS - K562_unlabeled_2 Sample source:leukemia cells | Treatment:unlabeled RAW_FILE_NAME(Raw_File_Name)=K562_unlabeled_241014_2 SUBJECT_SAMPLE_FACTORS - K562_unlabeled_3 Sample source:leukemia cells | Treatment:unlabeled RAW_FILE_NAME(Raw_File_Name)=K562_unlabeled_241014_3 SUBJECT_SAMPLE_FACTORS - K562_unlabeled_4 Sample source:leukemia cells | Treatment:unlabeled RAW_FILE_NAME(Raw_File_Name)=K562_unlabeled_241014_4 SUBJECT_SAMPLE_FACTORS - K562_unlabeled_5 Sample source:leukemia cells | Treatment:unlabeled RAW_FILE_NAME(Raw_File_Name)=K562_unlabeled_241014_5 #COLLECTION CO:COLLECTION_SUMMARY K562 cells were cultured in serum free RPMI-1640 media in 6 well plates for 48 CO:COLLECTION_SUMMARY h. The cells were then cultured in serum free RPMI-1640 supplemented with 200mM CO:COLLECTION_SUMMARY taurine (1,2 13C2, 98%; Cambridge Isotope Labs) or no additional taurine for 24 CO:COLLECTION_SUMMARY h. The cells were washed with PBS containing 5mM glucose and centrifuged at CO:COLLECTION_SUMMARY 3000g, and snap frozen. CO:SAMPLE_TYPE Leukemia cells #TREATMENT TR:TREATMENT_SUMMARY K562 cells were cultured in serum free RPMI-1640 media in 6 well plates for 48 TR:TREATMENT_SUMMARY h. The cells were then cultured in serum free RPMI-1640 supplemented with 200mM TR:TREATMENT_SUMMARY taurine (1,2 13C2, 98%; Cambridge Isotope Labs) or no additional taurine for 24 TR:TREATMENT_SUMMARY h. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Frozen cell pellets were resuspended at 2 million cells per 1 ml of 80% MeOH via SP:SAMPLEPREP_SUMMARY vortexing, transferred to -80C for 30min and then regular ice for 30 minutes SP:SAMPLEPREP_SUMMARY with vortexing every 10 minutes. Next, samples were centrifuged at 17,000x g for SP:SAMPLEPREP_SUMMARY 10 minutes and 90% of supernatant was dried down in a vacuum evaporator SP:SAMPLEPREP_SUMMARY (Thermo). Samples were reconstituted in 50% acetonitrile (A955, Fisher SP:SAMPLEPREP_SUMMARY Scientific), at a volume equal to 10% of dried down volume, and transferred to SP:SAMPLEPREP_SUMMARY glass vials for LC/MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters XBridge XP BEH Amide (150 mm x 2.1 mm, 2.5 µm CH:SOLVENT_A 100% water; 10 mM ammonium acetate; 0.1% ammonium hydroxide; 0.1% medronic acid CH:SOLVENT_B 90% acetonitrile/10% water; 10 mM ammonium acetate; 0.1% ammonium hydroxide; CH:SOLVENT_B 0.1% medronic acid CH:FLOW_GRADIENT 0 minutes, 100% B; 2 minutes, 100% B; 3 minutes, 90% B; 5 minutes, 90% CH:FLOW_GRADIENT B; 6 minutes, 85% B; 7 minutes, 85% B; 8 minutes, 75% B; 9 minutes, 75% CH:FLOW_GRADIENT B; 10 minutes, 55% B; 12 minutes, 55% B; 13 minutes, 35%, 20 minutes, CH:FLOW_GRADIENT 35% B; 20.1 minutes, 35% B; 20.6 minutes, 100% B; 22.2 minutes, 100% B CH:FLOW_RATE 150 μl min−1 for first 22.7 minutes, then 150 μl min−1 for 22.7 to 28 CH:FLOW_RATE minutes CH:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Orbitrap Exploris 240 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS For MS analysis, the H-ESI source was operated in negative mode at spray voltage MS:MS_COMMENTS 2500 with the following parameters: sheath gas 35 au, aux gas 7 au, sweep gas 0 MS:MS_COMMENTS au, ion transfer tube temperature 320 C, vaporizer temperature 275 C, mass range MS:MS_COMMENTS 70 to 1000 m/z, full scan MS1 mass resolution of 120,000 FWHM, RF lens at 70%, MS:MS_COMMENTS and standard automatic gain control (AGC). Thermo XCalibur was used for data MS:MS_COMMENTS acquisition. Thermo Compound Discoverer was used for data processing and feature MS:MS_COMMENTS assignment and annotations were made via peak matching to chemical standards. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS area MS_METABOLITE_DATA_START Samples K562_C13_Taurine_6 K562_C13_Taurine_7 K562_C13_Taurine_8 K562_C13_Taurine_9 K562_C13_Taurine_10 K562_unlabeled_1 K562_unlabeled_2 K562_unlabeled_3 K562_unlabeled_4 K562_unlabeled_5 Factors Sample source:leukemia cells | Treatment:C13 Taurine Sample source:leukemia cells | Treatment:C13 Taurine Sample source:leukemia cells | Treatment:C13 Taurine Sample source:leukemia cells | Treatment:C13 Taurine Sample source:leukemia cells | Treatment:C13 Taurine Sample source:leukemia cells | Treatment:unlabeled Sample source:leukemia cells | Treatment:unlabeled Sample source:leukemia cells | Treatment:unlabeled Sample source:leukemia cells | Treatment:unlabeled Sample source:leukemia cells | Treatment:unlabeled adenosine 5'-diphosphate_M+0 88377835.63 124982785.6 116735122.2 135604509.4 112066816.5 135426335.5 152394296.9 157263325.1 134098358.4 125007522.6 adenosine 5'-diphosphate_M+1 0 0 0 0 0 0 0 0 0 0 adenosine 5'-diphosphate_M+2 0 0 0 0 0 0 0 0 0 0 adenosine diphosphate ribose_M+0 1719232.57 2045392.473 2035795.373 2022072.651 2006264.516 2497957.978 2235570.216 2717274.368 2357940.918 2495068.182 adenosine diphosphate ribose_M+1 127215.2607 0 0 0 0 0 0 0 0 0 adenosine diphosphate ribose_M+2 0 0 0 0 0 0 0 0 0 0 adenosine triphosphate_M+0 203477120.9 297092605.4 247739216.5 291247358.1 233936410.2 295783018.6 350431503.8 353516920.6 319120730.9 308161577.8 adenosine triphosphate_M+1 0 0 0 0 0 0 0 0 0 0 adenosine triphosphate_M+2 0 0 0 0 0 0 0 0 0 0 coenzyme a_M+0 2874062.448 4590938.877 3852105.338 4563237.557 3970002.97 4915748.53 5649844.966 5998862.379 4881421.208 4770770.139 coenzyme a_M+1 0 0 0 0 0 0 0 0 0 0 coenzyme a_M+2 0 0 0 0 0 0 0 0 0 0 creatine_M+0 13766047.68 13140923.02 13525332.26 15214042.45 10818576.5 23401353.96 23055510.93 24623929.29 15173985.3 23070519.83 creatine_M+1 0 0 0 0 0 0 0 0 0 0 creatine_M+2 0 0 0 0 0 0 0 0 0 0 deoxyadenosine triphosphate_M+0 2034220.138 3079694.993 2602802.19 3113002.391 2346310.073 3207206.994 3477346.874 3529700.236 3371434.172 2994756.818 deoxyadenosine triphosphate_M+1 0 0 0 0 0 0 0 0 0 0 deoxyadenosine triphosphate_M+2 0 0 0 0 0 0 0 0 0 0 deoxythymidine triphosphate (dttp)_M+0 2517811.054 3678978.926 2907565.932 3759455.323 2844952.366 3654516.695 4643688.047 4602720.272 4123560.581 4105046.19 deoxythymidine triphosphate (dttp)_M+1 0 0 0 0 0 0 0 0 0 0 deoxythymidine triphosphate (dttp)_M+2 0 0 0 0 0 0 0 0 0 0 dihydroxyacetone phosphate_M+0 6929489.047 7987670.861 10164300.5 7954587.817 9059945.808 8196857.18 7644627.97 10238542.97 8521454.821 7767289.066 dihydroxyacetone phosphate_M+1 1357.543307 0 0 0 0 0 0 0 0 0 dihydroxyacetone phosphate_M+2 0 0 0 0 0 0 0 0 0 0 d-sedoheptulose 7-phosphate_M+0 25179276.68 32245613.38 26518909.26 29653619.49 25367298.28 35471563.24 36005013.4 36754030.24 30879789.01 33581687.07 d-sedoheptulose 7-phosphate_M+1 0 0 0 0 0 0 0 0 0 0 d-sedoheptulose 7-phosphate_M+2 0 0 0 0 0 0 0 0 0 0 fructose bisphosphate_M+0 567081152 750127616 661830848 655732288 694061184 615312960 686678144 655739712 748258944 680177344 fructose bisphosphate_M+1 0 0 0 0 0 0 0 0 0 0 fructose bisphosphate_M+2 0 0 0 0 0 0 0 0 0 0 fumarate_M+0 11701048.28 14059841.29 16299602.05 16498912.64 13243437.16 17076316.62 18282579.63 18886104.18 12928527.35 16371566.5 fumarate_M+1 0 0 0 0 0 0 0 0 0 0 fumarate_M+2 0 0 0 0 0 0 0 0 0 0 gluconate_M+0 25620874.07 34641803.86 29929739.6 37590323.55 24854801.58 47059025.56 47047550.88 48370589.9 47855048.92 44347175.95 gluconate_M+1 0 0 0 0 0 43554.04786 0 0 0 24201.17511 gluconate_M+2 0 0 0 0 0 0 0 0 0 0 glutamate_M+0 445186074 543661245.7 477937274.9 533385832.8 442435936.1 619144218.7 669881789.8 645232818.7 618065864.1 620917836.2 glutamate_M+1 0 0 0 0 0 0 0 0 0 0 glutamate_M+2 0 0 0 0 0 0 0 0 0 0 glutathione disulfide_M+0 77955178.14 80537808.34 91662831.45 97727011.54 71080342.05 105525368.7 92742027.53 106214452.9 107155078.2 94569330.8 glutathione disulfide_M+1 0 0 0 0 0 0 0 0 0 0 glutathione disulfide_M+2 519809.3199 690171.8554 0 1097995.8 0 1055979.377 1208899.494 1837315.653 0 231987.6042 glutaurine_M+0 895345 878839.25 905433.62 990334.62 846421.56 6593130.5 2570392 3436289.75 5453336.5 6279491.5 glutaurine_M+1 0 0 0 0 0 0 0 0 0 0 glutaurine_M+2 4739326 5690517 5231084 5912085.5 4580584 0 0 0 0 0 glycine_M+0 41379277.79 52428634.61 45626413.86 58615681.53 37734658.57 75575331.94 70306449.06 77356847.12 67216217.98 67168301.47 glycine_M+1 0 0 0 0 0 0 0 0 0 0 glycine_M+2 0 0 0 0 0 0 0 0 0 0 guanosine diphosphate_M+0 9404790.119 14188832.61 11673330.12 14357536.43 11323440.63 15221051.63 17502329.62 17182065.36 14992661.18 14273875.95 guanosine diphosphate_M+1 0 0 0 0 0 0 0 0 0 0 guanosine diphosphate_M+2 0 0 0 0 0 0 0 0 0 0 isocitrate_M+0 3181782018 4017876477 3417105943 3825936684 3315922873 3971992064 4021521063 4246849071 4129794817 4015061185 isocitrate_M+1 10335850.71 0 0 0 0 0 0 1134776.541 19148173.65 0 isocitrate_M+2 0 0 0 0 0 0 0 0 0 0 lactate_M+0 8701836747 10686611978 10337894271 10828583030 8885871381 12062845693 13389258845 12684548423 11391273458 11143016183 lactate_M+1 0 0 0 0 0 0 0 0 0 0 lactate_M+2 0 0 0 0 0 0 0 0 0 0 malate_M+0 52937225.61 65742766.4 57657038.84 66972077.22 54636930.29 66404133.07 73306798.38 76926970.92 69500951.19 70538327.47 malate_M+1 0 0 0 0 0 0 0 0 0 0 malate_M+2 0 0 0 0 0 0 0 0 0 0 methionine_M+0 26296867.86 34437729.66 29487486.5 36017335.48 25669276.78 42532313.97 44244765.27 44460392.26 41836747.66 41549481.27 methionine_M+1 195861.2643 33619.48218 441588.0589 243994.2927 310848.0512 139493.3084 15731.28327 111312.0478 192427.0875 370139.9747 methionine_M+2 0 0 0 0 0 0 0 0 0 0 methylthioadenosine_M+0 233018273.6 318226169 315129192.9 385865714.1 295715239.5 402756462.4 328778311.6 408954107.7 375629437.8 381887363.2 methylthioadenosine_M+1 0 0 0 0 0 0 0 0 0 0 methylthioadenosine_M+2 0 0 0 0 0 0 0 0 0 0 myoinositol_M+0 646713132.5 828465649.3 707013800.4 798541348.4 655423111.2 1014184546 994152502.6 991581164.2 934626575.9 957129970.5 myoinositol_M+1 0 0 0 0 0 0 0 0 0 0 myoinositol_M+2 0 0 0 0 0 0 0 0 0 0 n-acetylglutamate_M+0 10895929.83 12826393.85 11290614.17 13485633.64 10024723.76 16324466.11 16759170.76 16381938.52 14327775.61 17159258.9 n-acetylglutamate_M+1 0 0 42768.87449 0 0 0 0 0 0 0 n-acetylglutamate_M+2 0 0 0 0 0 0 0 0 0 0 n-acetyltaurine_M+0 2258915.5 2891417.5 1064480.12 2071987 2135802 6593130.5 2570392 3436289.75 5453336.5 6279491.5 n-acetyltaurine_M+1 0 0 0 0 0 0 0 0 0 0 n-acetyltaurine_M+2 15182938 18846944 12906645 14341020 14511581 0 0 0 0 0 n-acteylcysteine_M+0 6182560.398 11305043.13 9364322.256 12337574.78 8778946.614 13425569.55 17028613.12 15970716.6 15099008.63 12966878.6 n-acteylcysteine_M+1 13762.17109 7069.787912 18009.95646 0 0 0 0 0 10038.783 19605.30113 n-acteylcysteine_M+2 0 0 0 0 0 0 0 0 0 0 n-arachidonoyl taurine_M+0 3311253.698 3841478.673 3557513.693 3998987.796 3824839.333 3775820.394 3256601.845 3552054.509 3799584.928 3614055.975 n-arachidonoyl taurine_M+1 0 0 0 0 0 0 0 0 0 0 n-arachidonoyl taurine_M+2 962323.3379 1118930.491 1120322.424 1107647.933 1012007.59 0 0 0 0 0 n-formylmethionine_M+0 12975172.79 17282200.31 14447219.51 16241288.39 13526647.59 21691178.57 20739165.87 20703512.35 19007399.88 20029000.56 n-formylmethionine_M+1 20941.53388 115456.3245 123356.6305 132200.5932 139773.7112 70194.1311 101309.5643 96525.58248 35971.52263 92917.08725 n-formylmethionine_M+2 0 0 0 0 0 0 0 0 0 0 o-acetylserine_M+0 110137029.5 141313418.3 119964431.9 139991059.8 116811390.9 211458909.8 200451317.3 209199700.8 194748596.7 196509376.4 o-acetylserine_M+1 0 0 0 0 0 0 0 0 0 0 o-acetylserine_M+2 0 0 0 0 0 0 0 0 0 0 o-succinyl-homoserine_M+0 9445897.828 10219871.58 9522434.063 10234979.59 7858095.833 11975357.93 12918147.28 12789641.02 10241990.75 13488009.95 o-succinyl-homoserine_M+1 0 0 0 0 0 0 0 0 0 0 o-succinyl-homoserine_M+2 0 0 0 0 0 0 0 0 0 0 oxoglutarate_M+0 2139133.73 3349363.54 3232309.361 3751187.118 2324178.939 8367502.274 7941057.011 9596888.353 5942113.701 9527301.678 oxoglutarate_M+1 1209.551836 0 0 0 0 0 0 0 0 0 oxoglutarate_M+2 0 0 0 0 0 0 0 0 0 0 pantothenate_M+0 114653691.4 155626675.3 127732533 151241581.8 116816909.2 162048707 190261365.6 172707265.8 162357806.1 162379419.8 pantothenate_M+1 0 0 0 0 0 0 0 0 0 0 pantothenate_M+2 0 0 0 0 0 0 0 0 0 0 phenylalanine_M+0 42446740.95 56738538.09 50022478.82 58338673.8 43093105.5 68622896.16 73785869.83 71629040.27 66335634.5 64104786.14 phenylalanine_M+1 0 0 0 0 0 0 0 0 0 0 phenylalanine_M+2 0 0 0 0 0 0 0 0 0 0 phosphocreatine_M+0 16640532.46 24209359.01 15622931.76 18985422.82 14046044.96 22234799.19 22259763.86 20445025.71 29446420.93 31307630.72 phosphocreatine_M+1 0 0 0 0 0 0 0 0 0 0 phosphocreatine_M+2 0 0 0 0 0 0 0 0 0 0 phosphoenolpyruvate_M+0 9361057.51 11400620.76 11727567.25 9506452.293 11824676.83 5091068.987 6014572.239 5776862.213 7093463.83 6328176.344 phosphoenolpyruvate_M+1 0 0 0 0 0 0 0 0 0 0 phosphoenolpyruvate_M+2 0 0 0 0 0 0 0 0 0 0 pyruvate_M+0 13960805 13252785 19810164 15368380 14801908 17270880 16077670 26477984 18679206 18208918 pyruvate_M+1 0 0 0 0 0 0 0 0 0 0 pyruvate_M+2 0 0 0 0 0 0 0 0 0 0 succinate_M+0 98500347.31 110494915.5 113706439.1 119971041.2 104552492.2 136058373.7 149497469.3 147155818.8 116802807.3 115883045.6 succinate_M+1 0 0 0 0 0 0 0 0 0 0 succinate_M+2 0 0 0 0 0 0 0 0 0 0 taurine_M+0 128874945.2 154157062.9 140013825 154797224.6 130375097.1 405717423.1 404641622.1 416838408.3 392302631 401771932.9 taurine_M+1 0 0 0 0 0 0 0 0 0 0 taurine_M+2 692296264.5 834013850.9 755369239.9 832115587.2 702809457.7 0 0 0 0 0 threonine_M+0 52930927.83 70273052.41 61398247.74 75574808.24 53746776.39 88146375.64 89758106.24 91111053.65 87609921.68 83766682.04 threonine_M+1 0 0 0 0 0 0 0 0 0 0 threonine_M+2 0 0 0 0 0 0 0 0 0 0 trans-aconitate_M+0 89733747.25 107572552.7 101433791.2 114499880 97666471.41 116698024.5 121457091.7 117989045 125237276.5 115571490.7 trans-aconitate_M+1 0 0 0 0 0 0 0 0 0 0 trans-aconitate_M+2 0 0 0 0 0 0 0 0 0 0 tyrosine_M+0 62478248.62 84849706.81 71696857.85 84605226.63 64596385.4 98972918.41 107086733.8 104950316.3 98578411.47 96065721.82 tyrosine_M+1 0 0 0 0 0 0 0 0 0 0 tyrosine_M+2 0 0 0 0 0 0 0 0 0 0 uridine 5'-diphosphate_M+0 17334690.81 25239099.36 22532408.05 26885101.93 21637822.81 27867126.46 33730869.82 33229704.29 27794546.67 26713465.54 uridine 5'-diphosphate_M+1 0 0 0 0 0 0 0 0 0 0 uridine 5'-diphosphate_M+2 0 0 0 0 0 0 0 0 0 0 uridine monophosphate_M+0 3511382.147 4034549.733 4533804.314 4743782.278 4646266.253 3890813.986 4903444.332 5055002.453 3882718.743 2698771.1 uridine monophosphate_M+1 0 0 0 0 0 0 0 0 623.0350747 0 uridine monophosphate_M+2 0 0 0 0 0 0 0 0 0 0 uridine triphosphate_M+0 49610805.92 73486982.26 56856265.54 68633005.12 54060460.19 73436250.3 83122989.76 82592306.88 73498168.52 73468162.88 uridine triphosphate_M+1 0 0 0 0 0 0 0 0 0 0 uridine triphosphate_M+2 0 0 0 0 0 0 0 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name m+0 Formula m+0 KEGG ID/CSID adenosine 5'-diphosphate_M+0 C10H15N5O10P2 C00008 adenosine 5'-diphosphate_M+1 C10H15N5O10P2 C00008 adenosine 5'-diphosphate_M+2 C10H15N5O10P2 C00008 adenosine diphosphate ribose_M+0 C15H23N5O14P2 C00301 adenosine diphosphate ribose_M+1 C15H23N5O14P2 C00301 adenosine diphosphate ribose_M+2 C15H23N5O14P2 C00301 adenosine triphosphate_M+0 C10H16N5O13P3 C00002 adenosine triphosphate_M+1 C10H16N5O13P3 C00002 adenosine triphosphate_M+2 C10H16N5O13P3 C00002 coenzyme a_M+0 C21H36N7O16P3S C00010 coenzyme a_M+1 C21H36N7O16P3S C00010 coenzyme a_M+2 C21H36N7O16P3S C00010 creatine_M+0 C4H9N3O2 C00300 creatine_M+1 C4H9N3O2 C00300 creatine_M+2 C4H9N3O2 C00300 deoxyadenosine triphosphate_M+0 C10H16N5O12P3 C00131 deoxyadenosine triphosphate_M+1 C10H16N5O12P3 C00131 deoxyadenosine triphosphate_M+2 C10H16N5O12P3 C00131 deoxythymidine triphosphate (dttp)_M+0 C10H17N2O14P3 C00454 deoxythymidine triphosphate (dttp)_M+1 C10H17N2O14P3 C00454 deoxythymidine triphosphate (dttp)_M+2 C10H17N2O14P3 C00454 dihydroxyacetone phosphate_M+0 C3H7O6P C00111 dihydroxyacetone phosphate_M+1 C3H7O6P C00111 dihydroxyacetone phosphate_M+2 C3H7O6P C00111 d-sedoheptulose 7-phosphate_M+0 C7H15O10P C05382 d-sedoheptulose 7-phosphate_M+1 C7H15O10P C05382 d-sedoheptulose 7-phosphate_M+2 C7H15O10P C05382 fructose bisphosphate_M+0 C6H14O12P2 C05378 fructose bisphosphate_M+1 C6H14O12P2 C05378 fructose bisphosphate_M+2 C6H14O12P2 C05378 fumarate_M+0 C4H4O4 C00122 fumarate_M+1 C4H4O4 C00122 fumarate_M+2 C4H4O4 C00122 gluconate_M+0 C6H12O7 C00257 gluconate_M+1 C6H12O7 C00257 gluconate_M+2 C6H12O7 C00257 glutamate_M+0 C5H9NO4 C00025 glutamate_M+1 C5H9NO4 C00025 glutamate_M+2 C5H9NO4 C00025 glutathione disulfide_M+0 C20H32N6O12S2 C00127 glutathione disulfide_M+1 C20H32N6O12S2 C00127 glutathione disulfide_M+2 C20H32N6O12S2 C00127 glutaurine_M+0 C7H14N2O6S C05844 glutaurine_M+1 C7H14N2O6S C05844 glutaurine_M+2 C7H14N2O6S C05844 glycine_M+0 C2H5NO2 C00037 glycine_M+1 C2H5NO2 C00037 glycine_M+2 C2H5NO2 C00037 guanosine diphosphate_M+0 C10H15N5O11P2 C00035 guanosine diphosphate_M+1 C10H15N5O11P2 C00035 guanosine diphosphate_M+2 C10H15N5O11P2 C00035 isocitrate_M+0 C6H8O7 C00311 isocitrate_M+1 C6H8O7 C00311 isocitrate_M+2 C6H8O7 C00311 lactate_M+0 C3H6O3 C00186 lactate_M+1 C3H6O3 C00186 lactate_M+2 C3H6O3 C00186 malate_M+0 C4H6O5 C00497 malate_M+1 C4H6O5 C00497 malate_M+2 C4H6O5 C00497 methionine_M+0 C5H11NO2S C00073 methionine_M+1 C5H11NO2S C00073 methionine_M+2 C5H11NO2S C00073 methylthioadenosine_M+0 C11H15N5O3S C00170 methylthioadenosine_M+1 C11H15N5O3S C00170 methylthioadenosine_M+2 C11H15N5O3S C00170 myoinositol_M+0 C6H12O6 C00137 myoinositol_M+1 C6H12O6 C00137 myoinositol_M+2 C6H12O6 C00137 n-acetylglutamate_M+0 C7H11NO5 C00624 n-acetylglutamate_M+1 C7H11NO5 C00624 n-acetylglutamate_M+2 C7H11NO5 C00624 n-acetyltaurine_M+0 C4H9NO4S 140553 n-acetyltaurine_M+1 C4H9NO4S 140553 n-acetyltaurine_M+2 C4H9NO4S 140553 n-acteylcysteine_M+0 C5H9NO3S C06809 n-acteylcysteine_M+1 C5H9NO3S C06809 n-acteylcysteine_M+2 C5H9NO3S C06809 n-arachidonoyl taurine_M+0 C22H37NO4S n-arachidonoyl taurine_M+1 C22H37NO4S n-arachidonoyl taurine_M+2 C22H37NO4S n-formylmethionine_M+0 C6H11NO3S C03145 n-formylmethionine_M+1 C6H11NO3S C03145 n-formylmethionine_M+2 C6H11NO3S C03145 o-acetylserine_M+0 C5H9NO4 C00979 o-acetylserine_M+1 C5H9NO4 C00979 o-acetylserine_M+2 C5H9NO4 C00979 o-succinyl-homoserine_M+0 C8H13NO6 C01118 o-succinyl-homoserine_M+1 C8H13NO6 C01118 o-succinyl-homoserine_M+2 C8H13NO6 C01118 oxoglutarate_M+0 C5H6O5 C00026 oxoglutarate_M+1 C5H6O5 C00026 oxoglutarate_M+2 C5H6O5 C00026 pantothenate_M+0 C9H17NO5 C00864 pantothenate_M+1 C9H17NO5 C00864 pantothenate_M+2 C9H17NO5 C00864 phenylalanine_M+0 C9H11NO2 C00079 phenylalanine_M+1 C9H11NO2 C00079 phenylalanine_M+2 C9H11NO2 C00079 phosphocreatine_M+0 C4H10N3O5P C02305 phosphocreatine_M+1 C4H10N3O5P C02305 phosphocreatine_M+2 C4H10N3O5P C02305 phosphoenolpyruvate_M+0 C3H5O6P C00074 phosphoenolpyruvate_M+1 C3H5O6P C00074 phosphoenolpyruvate_M+2 C3H5O6P C00074 pyruvate_M+0 C3H4O3 C00022 pyruvate_M+1 C3H4O3 C00022 pyruvate_M+2 C3H4O3 C00022 succinate_M+0 C4H6O4 C00042 succinate_M+1 C4H6O4 C00042 succinate_M+2 C4H6O4 C00042 taurine_M+0 C2H7NO3S C00245 taurine_M+1 C2H7NO3S C00245 taurine_M+2 C2H7NO3S C00245 threonine_M+0 C4H9NO3 C00188 threonine_M+1 C4H9NO3 C00188 threonine_M+2 C4H9NO3 C00188 trans-aconitate_M+0 C6H6O6 C02341 trans-aconitate_M+1 C6H6O6 C02341 trans-aconitate_M+2 C6H6O6 C02341 tyrosine_M+0 C9H11NO3 C00082 tyrosine_M+1 C9H11NO3 C00082 tyrosine_M+2 C9H11NO3 C00082 uridine 5'-diphosphate_M+0 C9H14N2O12P2 C00015 uridine 5'-diphosphate_M+1 C9H14N2O12P2 C00015 uridine 5'-diphosphate_M+2 C9H14N2O12P2 C00015 uridine monophosphate_M+0 C9H13N2O9P C00105 uridine monophosphate_M+1 C9H13N2O9P C00105 uridine monophosphate_M+2 C9H13N2O9P C00105 uridine triphosphate_M+0 C9H15N2O15P3 C00075 uridine triphosphate_M+1 C9H15N2O15P3 C00075 uridine triphosphate_M+2 C9H15N2O15P3 C00075 METABOLITES_END #END