#METABOLOMICS WORKBENCH hwatanabe0207_20230214_145013 DATATRACK_ID:3741 STUDY_ID:ST002479 ANALYSIS_ID:AN004080 PROJECT_ID:PR001599 VERSION 1 CREATED_ON February 16, 2023, 7:40 am #PROJECT PR:PROJECT_TITLE High body temperature increases gut microbiota-dependent host resistance to PR:PROJECT_TITLE influenza A virus and SARS-CoV-2 infection PR:PROJECT_SUMMARY While a common symptom of influenza and coronavirus disease 2019 (COVID-19) is PR:PROJECT_SUMMARY fever, its physiological role on host resistance to viral infection remains less PR:PROJECT_SUMMARY clear. Here, we demonstrate that exposure of mice to the high ambient PR:PROJECT_SUMMARY temperature of 36 °C increase host resistance to viral pathogens including PR:PROJECT_SUMMARY influenza virus and severe acute respiratory syndrome coronavirus 2 PR:PROJECT_SUMMARY (SARS-CoV-2). High heat-exposed mice increase basal body temperature over 38 °C PR:PROJECT_SUMMARY to enable more bile acids production in a gut microbiota-dependent manner. The PR:PROJECT_SUMMARY gut microbiota-derived deoxycholic acid (DCA) and its plasma membrane-bound PR:PROJECT_SUMMARY receptor Takeda G-protein-coupled receptor 5 (TGR5) signaling increase host PR:PROJECT_SUMMARY resistance to influenza virus infection by suppressing virus replication and PR:PROJECT_SUMMARY neutrophil-dependent tissue damage. Furthermore, the DCA and its nuclear PR:PROJECT_SUMMARY farnesoid X receptor (FXR) agonist protect Syrian hamster from lethal SARS-CoV-2 PR:PROJECT_SUMMARY infection. Moreover, we demonstrate that certain bile acids are reduced in the PR:PROJECT_SUMMARY plasma of COVID-19 patients who developed moderate I/II disease compared with PR:PROJECT_SUMMARY minor illness group. These findings uncover an unexpected mechanism by which PR:PROJECT_SUMMARY virus-induced high fever increases host resistance to influenza virus and PR:PROJECT_SUMMARY SARS-CoV-2 in a gut microbiota-dependent manner. PR:INSTITUTE Keio University PR:LAST_NAME Fukuda PR:FIRST_NAME Shinji PR:ADDRESS Kakuganji 246-2, Mizukami, Tsuruoka City Yamagata,Japan PR:EMAIL sfukuda@sfc.keio.ac.jp PR:PHONE +81-235-29-800 #STUDY ST:STUDY_TITLE High body temperature increases gut microbiota-dependent host resistance to ST:STUDY_TITLE influenza A virus and SARS-CoV-2 infection (Hamster) ST:STUDY_SUMMARY While a common symptom of influenza and coronavirus disease 2019 (COVID-19) is ST:STUDY_SUMMARY fever, its physiological role on host resistance to viral infection remains less ST:STUDY_SUMMARY clear. Here, we demonstrate that exposure of mice to the high ambient ST:STUDY_SUMMARY temperature of 36 °C increase host resistance to viral pathogens including ST:STUDY_SUMMARY influenza virus and severe acute respiratory syndrome coronavirus 2 ST:STUDY_SUMMARY (SARS-CoV-2). High heat-exposed mice increase basal body temperature over 38 °C ST:STUDY_SUMMARY to enable more bile acids production in a gut microbiota-dependent manner. The ST:STUDY_SUMMARY gut microbiota-derived deoxycholic acid (DCA) and its plasma membrane-bound ST:STUDY_SUMMARY receptor Takeda G-protein-coupled receptor 5 (TGR5) signaling increase host ST:STUDY_SUMMARY resistance to influenza virus infection by suppressing virus replication and ST:STUDY_SUMMARY neutrophil-dependent tissue damage. Furthermore, the DCA and its nuclear ST:STUDY_SUMMARY farnesoid X receptor (FXR) agonist protect Syrian hamster from lethal SARS-CoV-2 ST:STUDY_SUMMARY infection. Moreover, we demonstrate that certain bile acids are reduced in the ST:STUDY_SUMMARY plasma of COVID-19 patients who developed moderate I/II disease compared with ST:STUDY_SUMMARY minor illness group. These findings uncover an unexpected mechanism by which ST:STUDY_SUMMARY virus-induced high fever increases host resistance to influenza virus and ST:STUDY_SUMMARY SARS-CoV-2 in a gut microbiota-dependent manner. ST:INSTITUTE Keio University ST:LAST_NAME Fukuda ST:FIRST_NAME Shinji ST:ADDRESS Kakuganji 246-2, Mizukami, Tsuruoka City Yamagata,Japan ST:EMAIL sfukuda@sfc.keio.ac.jp ST:PHONE +81-235-29-800 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mesocricetus Auratus #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 - 1 Temperature:4 ℃ for 7 d species=Hamster; strain/country=Syrian hamster; genotype=WT; age=5w; sex=female; sample_type=cecal contents; diet=CA-1; RAW_FILE_NAME=230_cation/1.d 230_anion/1.d SUBJECT_SAMPLE_FACTORS - 2 Temperature:4 ℃ for 7 d species=Hamster; strain/country=Syrian hamster; genotype=WT; age=5w; sex=female; sample_type=cecal contents; diet=CA-1; RAW_FILE_NAME=230_cation/2.d 230_anion/2.d SUBJECT_SAMPLE_FACTORS - 3 Temperature:4 ℃ for 7 d species=Hamster; strain/country=Syrian hamster; genotype=WT; age=5w; sex=female; sample_type=cecal contents; diet=CA-1; RAW_FILE_NAME=230_cation/3.d 230_anion/3.d SUBJECT_SAMPLE_FACTORS - 4 Temperature:4 ℃ for 7 d species=Hamster; strain/country=Syrian hamster; genotype=WT; age=5w; sex=female; sample_type=cecal contents; diet=CA-1; RAW_FILE_NAME=230_cation/4.d 230_anion/4.d SUBJECT_SAMPLE_FACTORS - 5 Temperature:4 ℃ for 7 d species=Hamster; strain/country=Syrian hamster; genotype=WT; age=5w; sex=female; sample_type=cecal contents; diet=CA-1; RAW_FILE_NAME=230_cation/5.d 230_anion/5.d SUBJECT_SAMPLE_FACTORS - 6 Temperature:4 ℃ for 7 d species=Hamster; strain/country=Syrian hamster; genotype=WT; age=5w; sex=female; sample_type=cecal contents; diet=CA-1; RAW_FILE_NAME=230_cation/6.d 230_anion/6.d SUBJECT_SAMPLE_FACTORS - 7 Temperature:4 ℃ for 7 d species=Hamster; strain/country=Syrian hamster; genotype=WT; age=5w; sex=female; sample_type=cecal contents; diet=CA-1; RAW_FILE_NAME=230_cation/7.d 230_anion/7.d SUBJECT_SAMPLE_FACTORS - 8 Temperature:4 ℃ for 7 d species=Hamster; strain/country=Syrian hamster; genotype=WT; age=5w; sex=female; sample_type=cecal contents; diet=CA-1; RAW_FILE_NAME=230_cation/8.d 230_anion/8.d SUBJECT_SAMPLE_FACTORS - 9 Temperature:4 ℃ for 7 d species=Hamster; strain/country=Syrian hamster; genotype=WT; age=5w; sex=female; sample_type=cecal contents; diet=CA-1; RAW_FILE_NAME=230_cation/9.d 230_anion/9.d SUBJECT_SAMPLE_FACTORS - 10 Temperature:4 ℃ for 7 d species=Hamster; strain/country=Syrian hamster; genotype=WT; age=5w; sex=female; sample_type=cecal contents; diet=CA-1; RAW_FILE_NAME=230_cation/10.d 230_anion/10.d SUBJECT_SAMPLE_FACTORS - 11 Temperature:22 ℃ for 7 d species=Hamster; strain/country=Syrian hamster; genotype=WT; age=5w; sex=female; sample_type=cecal contents; diet=CA-1; RAW_FILE_NAME=230_cation/11.d 230_anion/11.d SUBJECT_SAMPLE_FACTORS - 12 Temperature:22 ℃ for 7 d species=Hamster; strain/country=Syrian hamster; genotype=WT; age=5w; sex=female; sample_type=cecal contents; diet=CA-1; RAW_FILE_NAME=230_cation/12.d 230_anion/12.d SUBJECT_SAMPLE_FACTORS - 13 Temperature:22 ℃ for 7 d species=Hamster; strain/country=Syrian hamster; genotype=WT; age=5w; sex=female; sample_type=cecal contents; diet=CA-1; RAW_FILE_NAME=230_cation/13.d 230_anion/13.d SUBJECT_SAMPLE_FACTORS - 14 Temperature:22 ℃ for 7 d species=Hamster; strain/country=Syrian hamster; genotype=WT; age=5w; sex=female; sample_type=cecal contents; diet=CA-1; RAW_FILE_NAME=230_cation/14.d 230_anion/14.d SUBJECT_SAMPLE_FACTORS - 15 Temperature:22 ℃ for 7 d species=Hamster; strain/country=Syrian hamster; genotype=WT; age=5w; sex=female; sample_type=cecal contents; diet=CA-1; RAW_FILE_NAME=230_cation/15.d 230_anion/15.d SUBJECT_SAMPLE_FACTORS - 16 Temperature:22 ℃ for 7 d species=Hamster; strain/country=Syrian hamster; genotype=WT; age=5w; sex=female; sample_type=cecal contents; diet=CA-1; RAW_FILE_NAME=230_cation/16.d 230_anion/16.d SUBJECT_SAMPLE_FACTORS - 17 Temperature:22 ℃ for 7 d species=Hamster; strain/country=Syrian hamster; genotype=WT; age=5w; sex=female; sample_type=cecal contents; diet=CA-1; RAW_FILE_NAME=230_cation/17.d 230_anion/17.d SUBJECT_SAMPLE_FACTORS - 18 Temperature:22 ℃ for 7 d species=Hamster; strain/country=Syrian hamster; genotype=WT; age=5w; sex=female; sample_type=cecal contents; diet=CA-1; RAW_FILE_NAME=230_cation/18.d 230_anion/18.d SUBJECT_SAMPLE_FACTORS - 19 Temperature:22 ℃ for 7 d species=Hamster; strain/country=Syrian hamster; genotype=WT; age=5w; sex=female; sample_type=cecal contents; diet=CA-1; RAW_FILE_NAME=230_cation/19.d 230_anion/19.d SUBJECT_SAMPLE_FACTORS - 20 Temperature:22 ℃ for 7 d species=Hamster; strain/country=Syrian hamster; genotype=WT; age=5w; sex=female; sample_type=cecal contents; diet=CA-1; RAW_FILE_NAME=230_cation/20.d 230_anion/20.d #COLLECTION CO:COLLECTION_SUMMARY Cecal contents were obtained by dissection. CO:SAMPLE_TYPE cecal contents #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Cecal metabolites were extracted by vigorous shaking with methanol containing SP:SAMPLEPREP_SUMMARY methionine sulfone and D-camphol-10-sulfonic acid as the internal standards. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE CE CH:INSTRUMENT_NAME Agilent CE CH:COLUMN_NAME COSMO(+), i.d.50 μm(anion) CH:SOLVENT_A none CH:SOLVENT_B none CH:FLOW_GRADIENT none CH:FLOW_RATE none CH:COLUMN_TEMPERATURE none #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent CE-TOFMS MS:INSTRUMENT_TYPE Other MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS In-house software (MasterHands) was used for peak area integration and MS:MS_COMMENTS annotation. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS nmol/g MS_METABOLITE_DATA_START Samples 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Factors Temperature:4 ℃ for 7 d Temperature:4 ℃ for 7 d Temperature:4 ℃ for 7 d Temperature:4 ℃ for 7 d Temperature:4 ℃ for 7 d Temperature:4 ℃ for 7 d Temperature:4 ℃ for 7 d Temperature:4 ℃ for 7 d Temperature:4 ℃ for 7 d Temperature:4 ℃ for 7 d Temperature:22 ℃ for 7 d Temperature:22 ℃ for 7 d Temperature:22 ℃ for 7 d Temperature:22 ℃ for 7 d Temperature:22 ℃ for 7 d Temperature:22 ℃ for 7 d Temperature:22 ℃ for 7 d Temperature:22 ℃ for 7 d Temperature:22 ℃ for 7 d Temperature:22 ℃ for 7 d Acetyl CoA 107 161 222 256 229 227 230 200 166 223 125 240 207 230 241 245 179 120 124 184 Adenosine 3',5'-diphosphate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Adenosine 5'-phosphosulfate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Adenylosuccinate 27 28 N.D. 19 N.D. 17 12 14 19 27 26 36 46 26 37 44 26 35 15 23 Adipate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. ADP 112 138 140 190 250 161 156 105 106 157 127 179 128 156 147 155 119 99 75 79 ADP-glucose 18 16 18 22 26 20 11 18 18 15 20 20 16 17 12 21 12 13 16 23 ADP-ribose N.D. 31 28 37 111 34 36 N.D. 30 23 21 33 30 28 52 24 28 24 30 30 Allantoate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. AMP 436 612 507 536 708 482 385 294 326 333 367 325 308 324 268 343 379 332 262 319 ATP 19 14 28 32 20 16 29 34 23 49 26 45 37 37 33 37 21 18 15 17 Azelate 1027 322 1095 1133 1212 1283 367 732 672 867 851 976 811 909 1282 1039 1039 1074 865 899 Barbiturate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Benzoate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Benzoylformate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Benzylsuccinate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Biotin N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Butyrate 51539 47368 44070 52798 52204 65604 66818 58159 51579 58360 53026 49403 59963 46951 39250 41644 53325 42240 58943 57714 cAMP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Carbamoylaspartate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Carbamoylphosphate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. CDP 9 N.D. 13 12 9 16 12 11 N.D. 14 14 10 13 15 11 11 10 N.D. 10 10 CDP-choline N.D. N.D. 22 29 31 23 24 N.D. N.D. 20 N.D. N.D. N.D. 22 N.D. 27 N.D. N.D. N.D. N.D. cGMP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Cholate 347 237 185 172 207 165 152 174 270 142 382 232 280 264 218 268 222 470 412 262 cIMP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. cis-Aconitate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Citraconate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Citramalate N.D. N.D. 26 30 40 25 26 34 36 27 46 32 34 39 28 14 20 11 27 32 Citrate 64 53 85 90 107 49 61 45 44 61 85 68 60 99 47 84 43 42 52 56 CMP 105 92 80 78 84 70 62 61 67 68 82 95 92 83 81 96 101 111 77 66 CMP-N-acetylneuraminate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. CoA N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Crotonate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. CTP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Cysteate 33 42 38 43 42 38 39 28 32 29 39 36 38 30 33 31 38 38 N.D. 35 Cysteine S-sulfate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Cysteine sulfinate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Cysteine-glutathione disulphide N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. dADP N.D. 10 9 11 7 7 N.D. 6 N.D. N.D. 8 10 N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. dAMP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. dATP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. DCA 2446 1208 1675 958 1359 1009 1193 1653 2871 1382 2641 1505 2361 1993 1333 1332 1506 3878 2542 1748 dCDP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. dCMP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. dCTP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Deamido-NAD+ N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 12 N.D. N.D. 13 Decanoate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. dGTP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. DHAP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Digalacturonate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Dihydroorotate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. dITP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Dodecanedioate 72 79 88 99 98 100 95 65 65 80 75 80 82 70 86 85 86 75 63 75 Dodecanoate 76 49 78 63 N.D. 59 43 58 59 59 78 58 61 60 49 67 67 81 66 60 dTDP N.D. 29 33 24 36 31 N.D. 31 23 32 28 28 19 35 22 31 N.D. 15 15 22 dTMP 86 54 49 51 46 56 52 38 52 49 69 57 54 58 33 38 57 79 58 49 dTTP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. dUDP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. dUMP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. dUTP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. F1,6P N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. F6P 226 262 294 299 340 271 255 267 222 263 244 236 253 246 232 241 236 136 177 203 FAD 84 108 116 117 134 130 103 98 100 104 94 94 94 110 93 108 105 92 70 87 Folate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Fumarate 136 83 58 88 N.D. 108 87 89 183 120 88 259 263 166 223 180 181 96 169 111 G1P 113 178 135 182 212 132 191 170 98 181 141 134 144 123 107 114 139 103 114 131 G3P N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. G6P 1171 1449 1400 1544 1864 1341 1322 1147 1093 1263 1454 1305 1121 1183 1053 1197 1149 707 774 1086 Galacturonate 1-phosphate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. gamma-Glu-2AB N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. GDP N.D. N.D. N.D. 27 N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. GDP-mannose N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Gluconate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Glucosamine 6-phosphate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Glucuronate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Glutarate 682 612 794 1028 820 855 855 980 1278 1074 697 810 1125 893 1107 577 943 591 1055 838 Glycerate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Glycerophosphate 473 449 743 698 814 541 511 413 418 436 363 422 407 404 363 449 421 390 386 431 Glycocholate 50 52 54 100 44 62 92 127 132 85 54 154 75 74 86 82 63 47 102 73 Glycolate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 869 N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Glyoxylate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. GMP 29 35 38 47 48 36 24 29 30 26 37 26 34 36 27 38 43 27 30 24 GTP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Heptanoate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 29 N.D. N.D. N.D. N.D. N.D. N.D. 22 N.D. N.D. Hexanoate 663 204 204 244 148 272 304 146 109 103 1787 632 1143 1145 97 297 224 980 1054 628 Hippurate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Homovanillate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. IDP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. IMP 43 37 48 35 46 54 48 33 68 N.D. 48 83 69 53 70 54 67 37 39 51 Indolelactate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Isethionate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Isobutyryl CoA 164 179 239 301 279 314 288 206 186 215 195 259 227 286 149 265 231 194 136 164 Isocitrate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Itaconate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. ITP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Lactate 500 561 1216 1980 1472 497 930 472 1108 1147 383 853 542 528 1021 780 547 472 1438 962 Malate 1872 1374 944 1092 968 1232 997 1106 1861 1207 1243 2796 2556 1728 2154 2090 2116 1356 1698 1776 Malonate 60 70 61 75 81 77 N.D. 59 N.D. 58 90 61 98 66 N.D. 56 60 52 62 98 Malonyl CoA N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Methanesulfonate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Methyl sulfate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. (Methylthio)acetate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. m-Hydroxybenzoate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Mucate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N1,N8-Diacetylspermidine 11 8 9 7 5 8 8 7 7 4 16 8 9 9 8 10 6 12 10 8 N-Acetylaspartate 237 251 202 251 260 230 176 148 145 130 219 161 216 233 187 257 191 270 135 123 N-Acetyl-beta-alanine N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N-Acetylglucosamine 1-phosphate 209 212 254 326 351 263 252 235 166 216 181 210 215 249 192 217 258 215 187 221 N-Acetylglucosamine 6-phosphate 52 44 50 55 68 55 57 45 54 81 53 73 61 54 51 52 47 36 55 62 N-Acetylglutamate 524 601 460 587 496 527 392 407 470 437 495 578 515 539 514 533 513 545 429 544 N-Acetylleucine N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N-Acetylmethionine 33 39 N.D. 28 30 24 23 26 N.D. N.D. 24 30 N.D. N.D. N.D. 21 27 36 N.D. N.D. N-Acetylmuramate 34 29 34 23 20 26 13 17 17 19 27 13 26 29 27 36 29 32 25 22 N-Acetylneuraminate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N-Acetylphenylalanine N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N-Acetylvaline N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. NAD+ 930 1206 1501 1619 1130 1529 1378 1208 1141 1278 1080 1381 1331 1534 1416 1630 1342 603 944 1020 NADH 23 18 34 31 29 28 N.D. N.D. N.D. 27 N.D. N.D. N.D. 25 16 14 19 N.D. 19 N.D. NADP+ 39 54 53 65 50 46 45 43 31 54 45 57 43 68 49 62 45 35 22 30 NADPH N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. n-Butyl a-Picolinate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N-Carbamylglutamate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N-Formylaspartate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N-Formylmethionine N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Nicotinate 160 471 200 158 646 141 154 N.D. 136 N.D. 131 143 N.D. 180 N.D. N.D. 169 817 174 259 o-Coumarate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Octanoate N.D. 15 N.D. N.D. N.D. N.D. 12 N.D. 15 N.D. N.D. N.D. 21 N.D. N.D. N.D. 20 19 N.D. N.D. o-Hydroxybenzoate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. o-Hydroxyhippurate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. O-Phosphoserine 119 92 117 129 129 104 66 70 59 137 130 144 135 105 117 101 114 130 45 89 Ophthalmate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Orotate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Orotidine 5'-monophosphate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. P1, P4-Di(adenosine-5') tetraphosphate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Pantothenate 24 32 20 21 30 26 29 28 36 24 14 N.D. 21 16 25 26 20 40 N.D. 27 p-Coumarate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Pelargonate 51 32 N.D. 38 31 N.D. N.D. N.D. N.D. N.D. 45 46 N.D. N.D. N.D. N.D. 32 N.D. N.D. 40 Pentanoate 3042 2095 1969 2124 2007 2203 2352 2509 2482 2596 3956 2518 3858 3001 1878 1847 2239 3511 3598 2722 PEP 121 68 78 64 80 40 46 57 48 112 175 146 120 157 109 113 82 74 55 58 Phenaceturate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Phenyl phosphate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Phenylpyruvate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Phe-Phe N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Phosphonoacetate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Phthalate 7 7 7 6 7 4 4 4 N.D. 5 N.D. 8 N.D. 5 8 6 7 6 4 5 p-Hydroxybenzoate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. p-Hydroxyphenylacetate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Pimelate 55 70 83 94 84 113 83 58 67 74 52 73 68 83 89 81 70 77 57 70 Porphobilinogen N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Propionate 44823 36580 34732 34078 29362 35794 38259 36535 46498 44645 37705 45691 50189 33655 44638 34948 36335 36205 53759 48295 Prostaglandin E2 N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Prostaglandin F2alpha N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. PRPP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Pyrrole-2-carboxylate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Pyruvate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Quinate 60 51 88 86 39 81 80 70 65 68 58 44 68 85 56 61 70 35 35 48 R5P N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Ribulose 1,5-diphosphate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Ru5P 158 259 292 402 544 306 293 183 169 184 129 182 147 207 141 147 179 137 120 221 S7P 237 361 320 333 514 243 264 270 281 372 240 295 262 263 224 236 269 195 179 232 Saccharate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. SDMA N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Sebacate 64 77 76 73 81 82 70 51 63 67 57 72 66 67 86 67 66 72 58 58 Serine O-sulfate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Shikimate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Sinapate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Sorbitol 6-phosphate N.D. N.D. N.D. N.D. 108 35 N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 37 N.D. N.D. N.D. N.D. N.D. Succinate 2307 1797 1831 1632 1485 1360 1147 1159 1737 1575 1589 2089 1805 1659 1588 1564 1733 1946 1687 1713 Succinyl CoA N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Syringate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Tartrate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Taurocholate 7 9 9 21 11 14 49 26 26 46 N.D. 30 10 9 16 8 10 N.D. 13 12 TDP-glucose N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Terephthalate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. threo-beta-methylaspartate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Threonate 167 N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Tiglate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. trans-4-Hydroxy-3-methoxycinnamate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. trans-Aconitate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. trans-Cinnamate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Trehalose 6-phosphate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 35.00563224 N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 34.79986499 UDP 57.52757819 68.86361547 64.34432865 77.42011712 79.78301597 75.57082984 57.17419551 53.21103251 63.70095938 77.007724 57.85021621 79.10310545 60.99924849 63.47605869 42.36483791 58.51627875 49.96618951 41.19389923 39.09735559 41.01531251 UDP-glucose 84.46581271 113.1669539 137.4368685 141.584168 123.6160498 123.9025788 128.0592115 131.5061335 156.1389853 139.6009117 131.5856619 159.8918843 151.6866032 170.1107336 143.7368362 140.38105 156.8695137 62.37954652 111.9169121 108.5150734 UDP-glucuronate 19.05967113 16.65213656 19.08509224 20.99382271 21.51571302 18.70374085 13.08761536 12.66430931 16.93617752 23.02244235 15.34034259 23.17924971 18.57631491 18.93687957 12.07303393 25.83662986 21.31279395 13.341314 13.81590529 19.63207315 UDP-N-acetylglucosamine 208.0392248 212.6812012 260.0026231 289.4380096 284.7755001 220.2168547 230.9661838 237.4892883 265.4735391 225.6605635 262.1353758 289.8534488 254.3535743 299.8730217 248.5385251 284.5224584 239.0592013 170.3531872 216.1020038 216.2748217 UMP 330.9238718 382.1467732 294.85299 355.9732997 323.2662845 313.5865907 284.3943029 226.5976369 337.4832353 240.0033299 298.9722901 373.5569354 360.1752443 307.1078082 279.2643202 348.0417732 422.5193708 323.7878585 313.8220817 354.0984483 Undecanoate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Urate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. UTP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Xanthopterin N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. Xanthurenate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. XMP 26.87009543 19.40957142 17.19708278 20.53362248 25.66253852 24.33535539 19.15707851 14.32499681 N.D. 15.65057339 N.D. N.D. 33.84043672 21.50517642 17.91235295 26.24111311 23.96803692 N.D. N.D. N.D. XTP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 1-Aminoethylphosphonate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2',3'-cCMP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2,3-DPG N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2,3-Pyridinedicarboxylate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2,4-Dihydroxypyrimidine-5-carboxylate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2,5-Dihydroxybenzoate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2-Amino-3-phosphonopropionate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2-Aminoethylphosphonate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2-Deoxyglucose 6-phosphate N.D. N.D. N.D. 91.34038509 N.D. 91.67102007 N.D. 113.1159361 N.D. 87.5143681 N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2-Deoxyribose 1-phosphate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2-Furoate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2-Hydroxy-4-methylpentanoate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2-Hydroxybutyrate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2-Hydroxyglutarate 299.9317252 274.9425557 296.0479771 292.3992288 269.4381269 300.4667512 215.8307639 183.9044762 274.1470848 224.6005084 265.8097594 317.3791596 329.8657514 305.7676104 281.7785953 339.0708205 313.8461168 292.6190112 219.3407806 286.5019616 2-Hydroxyisobutyrate N.D. N.D. N.D. 34.21826838 33.56355328 N.D. 20.2846982 N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 24.28843748 2-Hydroxyoctanoate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2-Hydroxypentanoate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2-Hydroxyphenylacetate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2-Isopropylmalate 24.79030782 23.6066915 24.13848817 23.4733275 27.26838469 12.47231292 17.71180044 24.16810498 28.01847741 23.82370524 39.66721134 35.59816489 36.44661096 29.32432431 26.27459332 19.56057204 23.76910385 14.88364445 28.89117907 21.87299922 2-Oxoadipate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2-Oxobutyrate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2-Oxoglutarate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2-Oxoisopentanoate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2-Oxooctanoate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2PG 37.51253864 N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 32.78871516 N.D. 53.74025142 N.D. N.D. N.D. N.D. 2-Quinolinecarboxylate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 2-Thiopheneacetate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 3-(2-Hydroxyphenyl)propionate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 3-(4-Hydroxyphenyl)propionate 228.9767553 294.4550435 269.0939327 381.0746934 339.5742563 327.6761231 414.4843394 315.3154147 302.5927112 414.0072983 222.1144875 260.3559033 307.8976864 204.0913626 306.9025845 136.4431599 203.9741837 194.0501279 394.1355255 274.6766159 3',5'-Cyclic dAMP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 3'-AMP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 3-Hydroxy-3-methylglutarate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 3-Hydroxybutyrate N.D. N.D. N.D. 267.9446969 N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 3-Hydroxypropionate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 3-Indolebutyrate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 3-Indoxyl sulfate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 3-Methylbutanoate 661.923673 313.8190029 245.1090787 332.3381058 379.1490852 410.3176978 301.812029 421.1399746 472.2506025 501.3992237 792.9934322 445.4969509 490.1090608 453.3784793 315.7618613 343.1564985 502.9983961 731.5793758 789.638869 426.7443918 3PG 138.5878051 103.9013278 142.4056041 149.0961483 184.8598431 83.96942538 110.941347 127.8668543 94.17906521 215.1264207 233.3271716 200.5863845 191.9489843 188.8085239 146.752773 170.3315181 139.236304 125.2537171 83.27436011 98.87110999 3-Phenyllactate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 3-Phenylpropionate 662.1730091 855.524626 731.6017549 802.3049953 931.3669675 940.2927112 932.0115699 878.9872402 786.4007607 892.4842006 615.6235609 885.9053478 770.7088183 604.1972113 832.0515502 748.3383826 680.1867562 546.5451665 810.3532606 823.1134014 3-Ureidopropionate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 4-Acetylbutyrate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 4-Hydroxy-3-methoxymandelate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 4-Hydroxymandelate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 4-Methyl-2-oxopentanoate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 4-Methylthio-2-oxobutyrate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 4-Oxohexanoate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 4-Oxopentanoate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 4-Pyridoxate 35.92911682 15.26141977 19.35992775 20.29864879 20.6235707 24.72274087 18.05718215 35.30279521 36.28134294 20.37344029 32.34775744 20.72681914 N.D. 14.70987027 31.0767069 N.D. 15.09454735 34.85290193 46.36914126 29.70201334 6-Hydroxyhexanoate 98.38698671 123.1460824 123.8616631 118.3904439 120.5844396 139.5209318 126.0833643 101.4530832 104.7064317 154.6779923 89.87821982 140.823073 120.1265556 135.5302402 145.3712411 101.2042942 121.2120009 93.43815724 88.97246315 62.30246633 6-Phosphogluconate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 10-Hydroxydecanoate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG mass number Acetyl CoA C00024 809.125784 Adenosine 3',5'-diphosphate C00054 427.029421 Adenosine 5'-phosphosulfate C00224 427.019905 Adenylosuccinate C03794 463.074048 Adipate C06104 146.05791 ADP C00008 427.029421 ADP-glucose C00498 589.082246 ADP-ribose C00301 559.071681 Allantoate C00499 176.054556 AMP C00020 347.063088 ATP C00002 506.995754 Azelate C08261 188.10486 Barbiturate C00813 128.022193 Benzoate C00180 122.03678 Benzoylformate C02137 150.031695 Benzylsuccinate C09816 208.07356 Biotin C00120 244.088165 Butyrate C00246 88.05243 cAMP C00575 329.052523 Carbamoylaspartate C00438 176.043323 Carbamoylphosphate C00169 140.982712 CDP C00112 403.018188 CDP-choline C00307 488.107337 cGMP C00942 345.047438 Cholate C00695 408.287575 cIMP C00943 330.036539 cis-Aconitate C00417 174.01644 Citraconate C02226 130.02661 Citramalate C02614 148.037175 Citrate C00158 192.027005 CMP C00055 323.051855 CMP-N-acetylneuraminate C00128 614.147274 CoA C00010 767.115219 Crotonate C01771 86.03678 CTP C00063 482.984521 Cysteate C00506 169.004496 Cysteine S-sulfate C05824 200.976568 Cysteine sulfinate C00606 153.009581 Cysteine-glutathione disulphide - 104.047345 dADP C00206 411.034506 dAMP C00360 331.068173 dATP C00131 491.000839 DCA C04483 392.29266 dCDP C00705 387.023273 dCMP C00239 307.05694 dCTP C00458 466.989606 Deamido-NAD+ C00857 664.093145 Decanoate C01571 172.14633 dGTP C00286 506.995754 DHAP C00111 169.998028 Digalacturonate C02273 370.074745 Dihydroorotate C00337 158.032758 dITP C01345 491.984855 Dodecanedioate C02678 230.15181 Dodecanoate C02679 200.17763 dTDP C00363 402.022939 dTMP C00364 322.056606 dTTP C00459 481.989272 dUDP C01346 388.007289 dUMP C00365 308.040956 dUTP C00460 467.973622 F1,6P C00354 339.996056 F6P C00085 260.029723 FAD C00016 785.157142 Folate C00504 441.139683 Fumarate C00122 116.01096 G1P C00103 260.029723 G3P C00661 169.998028 G6P C00092 260.029723 Galacturonate 1-phosphate C04037 274.008988 gamma-Glu-2AB - 104.047345 GDP C00035 443.024336 GDP-mannose C00096 605.077161 Gluconate C00257 196.058305 Glucosamine 6-phosphate C00352 259.045707 Glucuronate C00191 194.042655 Glutarate C00489 132.04226 Glycerate C00258 106.02661 Glycerophosphate C00093 172.013678 Glycocholate C01921 465.309039 Glycolate C00160 76.016045 Glyoxylate C00048 74.000395 GMP C00144 363.058003 GTP C00044 522.990669 Heptanoate C17714 130.09938 Hexanoate C01585 116.08373 Hippurate C01586 179.058244 Homovanillate C05582 182.05791 IDP C00104 428.013437 IMP C00130 348.047104 Indolelactate C02043 205.073894 Isethionate C05123 125.998682 Isobutyryl CoA C00630 837.157084 Isocitrate C00311 192.027005 Itaconate C00490 130.02661 ITP C00081 507.97977 Lactate C00186 90.031695 Malate C00711 134.021525 Malonate C00383 104.01096 Malonyl CoA C00083 853.115614 Methanesulfonate C11145 95.988117 Methyl sulfate C02704 111.983032 (Methylthio)acetate C03173 106.008852 m-Hydroxybenzoate C00587 138.031695 Mucate C00879 210.03757 N1,N8-Diacetylspermidine - 104.047345 N-Acetylaspartate C01042 175.048074 N-Acetyl-beta-alanine C01073 131.058244 N-Acetylglucosamine 1-phosphate C04501 301.056272 N-Acetylglucosamine 6-phosphate C00357 301.056272 N-Acetylglutamate C00624 189.063724 N-Acetylleucine C02710 173.105194 N-Acetylmethionine C02712 191.061616 N-Acetylmuramate C02713 293.111069 N-Acetylneuraminate C00270 309.105984 N-Acetylphenylalanine C03519 207.089544 N-Acetylvaline - 104.047345 NAD+ C00003 663.109129 NADH C00004 665.124779 NADP+ C00006 743.075462 NADPH C00005 745.091112 n-Butyl a-Picolinate - 104.047345 N-Carbamylglutamate C05829 190.058973 N-Formylaspartate C01044 161.032424 N-Formylmethionine C03145 177.045966 Nicotinate C00253 123.032029 o-Coumarate C01772 164.047345 Octanoate C06423 144.11503 o-Hydroxybenzoate C00805 138.031695 o-Hydroxyhippurate C07588 195.053159 O-Phosphoserine C01005 185.008927 Ophthalmate - 104.047345 Orotate C00295 156.017108 Orotidine 5'-monophosphate C01103 368.025701 P1, P4-Di(adenosine-5') tetraphosphate C01260 836.048277 Pantothenate C00864 219.110674 p-Coumarate C00811 164.047345 Pelargonate C01601 158.13068 Pentanoate C00803 102.06808 PEP C00074 167.982378 Phenaceturate C05598 193.073894 Phenyl phosphate C02734 174.008198 Phenylpyruvate C00166 164.047345 Phe-Phe - 104.047345 Phosphonoacetate C05682 139.987463 Phthalate C01606 166.02661 p-Hydroxybenzoate C00156 138.031695 p-Hydroxyphenylacetate C00642 152.047345 Pimelate C02656 160.07356 Porphobilinogen C00931 226.095358 Propionate C00163 74.03678 Prostaglandin E2 C00584 352.224975 Prostaglandin F2alpha C00639 354.240625 PRPP C00119 389.951824 Pyrrole-2-carboxylate C05942 111.032029 Pyruvate C00022 88.016045 Quinate C00296 192.06339 R5P C00117 230.019158 Ribulose 1,5-diphosphate C01182 309.985491 Ru5P C00199 230.019158 S7P C05382 290.040288 Saccharate C00818 210.03757 SDMA - 104.047345 Sebacate C08277 202.12051 Serine O-sulfate C02703 184.999411 Shikimate C00493 174.052825 Sinapate C00482 224.068475 Sorbitol 6-phosphate C01096 262.045373 Succinate C00042 118.02661 Succinyl CoA C00091 867.131264 Syringate C10833 198.052825 Tartrate C00898 150.01644 Taurocholate C05122 515.291676 TDP-glucose C00842 564.075764 Terephthalate C06337 166.02661 threo-beta-methylaspartate C03618 147.053159 Threonate C01620 136.037175 Tiglate C08279 100.05243 trans-4-Hydroxy-3-methoxycinnamate C01494 194.05791 trans-Aconitate C02341 174.01644 trans-Cinnamate C00423 148.05243 Trehalose 6-phosphate C00689 422.082548 UDP C00015 404.002204 UDP-glucose C00029 566.055029 UDP-glucuronate C00167 580.034294 UDP-N-acetylglucosamine C00043 607.081578 UMP C00105 324.035871 Undecanoate C17715 186.16198 Urate C00366 168.028341 UTP C00075 483.968537 Xanthopterin - 104.047345 Xanthurenate C02470 205.037509 XMP C00655 364.042019 XTP C00700 523.974685 1-Aminoethylphosphonate C03782 125.024182 2',3'-cCMP C02354 305.04129 2,3-DPG C01159 265.959276 2,3-Pyridinedicarboxylate C03722 167.021859 2,4-Dihydroxypyrimidine-5-carboxylate C03030 156.017108 2,5-Dihydroxybenzoate C00628 154.02661 2-Amino-3-phosphonopropionate C05672 169.014012 2-Aminoethylphosphonate C03557 125.024182 2-Deoxyglucose 6-phosphate C06369 244.034808 2-Deoxyribose 1-phosphate C00672 214.024243 2-Furoate C01546 112.016045 2-Hydroxy-4-methylpentanoate C03264 132.078645 2-Hydroxybutyrate C05984 104.047345 2-Hydroxyglutarate C02630 148.037175 2-Hydroxyisobutyrate - 104.047345 2-Hydroxyoctanoate - 104.047345 2-Hydroxypentanoate - 104.047345 2-Hydroxyphenylacetate C05852 152.047345 2-Isopropylmalate C02504 176.068475 2-Oxoadipate C00322 160.037175 2-Oxobutyrate C00109 102.031695 2-Oxoglutarate C00026 146.021525 2-Oxoisopentanoate C00141 116.047345 2-Oxooctanoate - 104.047345 2PG C00631 185.992943 2-Quinolinecarboxylate C06325 173.047679 2-Thiopheneacetate C02595 142.008852 3-(2-Hydroxyphenyl)propionate C01198 166.062995 3-(4-Hydroxyphenyl)propionate C01744 166.062995 3',5'-Cyclic dAMP C00968 313.057608 3'-AMP C01367 347.063088 3-Hydroxy-3-methylglutarate C03761 162.052825 3-Hydroxybutyrate C01089 104.047345 3-Hydroxypropionate C01013 90.031695 3-Indolebutyrate C11284 203.094629 3-Indoxyl sulfate - 104.047345 3-Methylbutanoate C08262 102.06808 3PG C00197 185.992943 3-Phenyllactate C05607 166.062995 3-Phenylpropionate C05629 150.06808 3-Ureidopropionate C02642 132.053493 4-Acetylbutyrate C02129 130.062995 4-Hydroxy-3-methoxymandelate C05584 198.052825 4-Hydroxymandelate C11527 168.04226 4-Methyl-2-oxopentanoate C00233 130.062995 4-Methylthio-2-oxobutyrate C01180 148.019417 4-Oxohexanoate - 104.047345 4-Oxopentanoate - 104.047345 4-Pyridoxate C00847 183.053159 6-Hydroxyhexanoate C06103 132.078645 6-Phosphogluconate C00345 276.024638 10-Hydroxydecanoate C02774 188.141245 METABOLITES_END #END