#METABOLOMICS WORKBENCH sdelci_lab_12_20220719_005642 DATATRACK_ID:3354 STUDY_ID:ST002234 ANALYSIS_ID:AN003644 PROJECT_ID:PR001424 VERSION 1 CREATED_ON July 22, 2022, 9:12 am #PROJECT PR:PROJECT_TITLE U2OS Etoposide-PRDX1 metabolomics PR:PROJECT_TYPE MS quantitative analysis PR:PROJECT_SUMMARY A metabolic map of the DNA damage response identifies PRDX1 in nuclear ROS PR:PROJECT_SUMMARY scavenging and aspartate synthesis. While cellular metabolism impacts the DNA PR:PROJECT_SUMMARY damage response, a systematic understanding of the metabolic requirements that PR:PROJECT_SUMMARY are crucial for DNA damage repair has yet to be achieved. Here, we investigate PR:PROJECT_SUMMARY the metabolic enzymes and processes that are essential when cells are exposed to PR:PROJECT_SUMMARY DNA damage. By integrating functional genomics with chromatin proteomics and PR:PROJECT_SUMMARY metabolomics, we provide a detailed description of the interplay between PR:PROJECT_SUMMARY cellular metabolism and the DNA damage response. Subsequent analysis identified PR:PROJECT_SUMMARY Peroxiredoxin 1, PRDX1, as fundamental for DNA damage repair. During the DNA PR:PROJECT_SUMMARY damage response, PRDX1 translocates to the nucleus where it is required to PR:PROJECT_SUMMARY reduce DNA damage-induced nuclear reactive oxygen species levels. Moreover, PR:PROJECT_SUMMARY PRDX1 controls aspartate availability, which is required for the DNA damage PR:PROJECT_SUMMARY repair-induced upregulation of de novo nucleotide synthesis. Loss of PRDX1 leads PR:PROJECT_SUMMARY to an impairment in the clearance of γΗ2ΑΧ nuclear foci, accumulation of PR:PROJECT_SUMMARY replicative stress and cell proliferation defects, thus revealing a crucial role PR:PROJECT_SUMMARY for PRDX1 as a DNA damage surveillance factor. PR:INSTITUTE CRG PR:DEPARTMENT GRSC PR:LABORATORY Sdelci lab PR:LAST_NAME Kourtis PR:FIRST_NAME Savvas PR:ADDRESS Carrer del Dr. Aiguader, 88, 08003 Barcelona PR:EMAIL savvas.kourtis@crg.eu PR:PHONE 653549060 #STUDY ST:STUDY_TITLE A metabolic map of the DNA damage response identifies PRDX1 in nuclear ROS ST:STUDY_TITLE scavenging and aspartate synthesis ST:STUDY_SUMMARY Targetted metabolomics in U2OS PRDX1 WT and PRDX1-/- While cellular metabolism ST:STUDY_SUMMARY impacts the DNA damage response, a systematic understanding of the metabolic ST:STUDY_SUMMARY requirements that are crucial for DNA damage repair has yet to be achieved. ST:STUDY_SUMMARY Here, we investigate the metabolic enzymes and processes that are essential when ST:STUDY_SUMMARY cells are exposed to DNA damage. By integrating functional genomics with ST:STUDY_SUMMARY chromatin proteomics and metabolomics, we provide a detailed description of the ST:STUDY_SUMMARY interplay between cellular metabolism and the DNA damage response. Subsequent ST:STUDY_SUMMARY analysis identified Peroxiredoxin 1, PRDX1, as fundamental for DNA damage ST:STUDY_SUMMARY repair. During the DNA damage response, PRDX1 translocates to the nucleus where ST:STUDY_SUMMARY it is required to reduce DNA damage-induced nuclear reactive oxygen species ST:STUDY_SUMMARY levels. Moreover, PRDX1 controls aspartate availability, which is required for ST:STUDY_SUMMARY the DNA damage repair-induced upregulation of de novo nucleotide synthesis. Loss ST:STUDY_SUMMARY of PRDX1 leads to an impairment in the clearance of γΗ2ΑΧ nuclear foci, ST:STUDY_SUMMARY accumulation of replicative stress and cell proliferation defects, thus ST:STUDY_SUMMARY revealing a crucial role for PRDX1 as a DNA damage surveillance factor. ST:INSTITUTE CRG ST:DEPARTMENT GRSC ST:LABORATORY Sdelci_lab ST:LAST_NAME Kourtis ST:FIRST_NAME Savvas ST:ADDRESS Carrer del Dr. Aiguader, 88, 08003 Barcelona, Barcelona, barcelona, 08003, Spain ST:EMAIL savvas.kourtis@crg.eu ST:STUDY_TYPE Targetted metabolomics in U2OS PRDX1 WT and PRDX1-/- ST:PHONE 653549060 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #FACTORS #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 109752 109752 Genotype:WT | Treatment:Untreated Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109752_20210625.d SUBJECT_SAMPLE_FACTORS 109753 109753 Genotype:WT | Treatment:Untreated Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109753_20210625.d SUBJECT_SAMPLE_FACTORS 109754 109754 Genotype:WT | Treatment:Untreated Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109754_20210625.d SUBJECT_SAMPLE_FACTORS 109755 109755 Genotype:WT | Treatment:Etop-0h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109755_20210625.d SUBJECT_SAMPLE_FACTORS 109756 109756 Genotype:WT | Treatment:Etop-0h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109756_20210625.d SUBJECT_SAMPLE_FACTORS 109757 109757 Genotype:WT | Treatment:Etop-0h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109757_20210625.d SUBJECT_SAMPLE_FACTORS 109758 109758 Genotype:WT | Treatment:Etop-8h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109758_20210625.d SUBJECT_SAMPLE_FACTORS 109759 109759 Genotype:WT | Treatment:Etop-8h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109759_20210625.d SUBJECT_SAMPLE_FACTORS 109760 109760 Genotype:WT | Treatment:Etop-8h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109760_20210625.d SUBJECT_SAMPLE_FACTORS 109761 109761 Genotype:WT | Treatment:Etop-24h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109761_20210625.d SUBJECT_SAMPLE_FACTORS 109762 109762 Genotype:WT | Treatment:Etop-24h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109762_20210625.d SUBJECT_SAMPLE_FACTORS 109763 109763 Genotype:WT | Treatment:Etop-24h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109763_20210625.d SUBJECT_SAMPLE_FACTORS 109764 109764 Genotype:WT | Treatment:Noco-18h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109764_20210625.d SUBJECT_SAMPLE_FACTORS 109765 109765 Genotype:WT | Treatment:Noco-18h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109765_20210625.d SUBJECT_SAMPLE_FACTORS 109766 109766 Genotype:WT | Treatment:Noco-18h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109766_20210625.d SUBJECT_SAMPLE_FACTORS 109767 109767 Genotype:WT | Treatment:Noco-23h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109767_20210625.d SUBJECT_SAMPLE_FACTORS 109768 109768 Genotype:WT | Treatment:Noco-23h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109768_20210625.d SUBJECT_SAMPLE_FACTORS 109769 109769 Genotype:WT | Treatment:Noco-23h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109769_20210625.d SUBJECT_SAMPLE_FACTORS 109770 109770 Genotype:PRDX1 KO | Treatment:Untreated Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109770_20210625.d SUBJECT_SAMPLE_FACTORS 109771 109771 Genotype:PRDX1 KO | Treatment:Untreated Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109771_20210625.d SUBJECT_SAMPLE_FACTORS 109772 109772 Genotype:PRDX1 KO | Treatment:Untreated Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109772_20210625.d SUBJECT_SAMPLE_FACTORS 109773 109773 Genotype:PRDX1 KO | Treatment:Etop-0h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109773_20210625.d SUBJECT_SAMPLE_FACTORS 109774 109774 Genotype:PRDX1 KO | Treatment:Etop-0h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109774_20210625.d SUBJECT_SAMPLE_FACTORS 109775 109775 Genotype:PRDX1 KO | Treatment:Etop-0h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109775_20210625.d SUBJECT_SAMPLE_FACTORS 109776 109776 Genotype:PRDX1 KO | Treatment:Etop-8h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109776_20210625.d SUBJECT_SAMPLE_FACTORS 109777 109777 Genotype:PRDX1 KO | Treatment:Etop-8h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109777_20210625.d SUBJECT_SAMPLE_FACTORS 109778 109778 Genotype:PRDX1 KO | Treatment:Etop-8h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109778_20210625.d SUBJECT_SAMPLE_FACTORS 109779 109779 Genotype:PRDX1 KO | Treatment:Etop-24h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109779_20210625.d SUBJECT_SAMPLE_FACTORS 109780 109780 Genotype:PRDX1 KO | Treatment:Etop-24h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109780_20210625.d SUBJECT_SAMPLE_FACTORS 109781 109781 Genotype:PRDX1 KO | Treatment:Etop-24h Batch=1a; RAW_FILE_NAME=R100232_METAB02_MCC077_109781_20210625.d #COLLECTION CO:COLLECTION_SUMMARY For metabolite collection, plates containing 0.2-0.4 million cells per well were CO:COLLECTION_SUMMARY gently washed with 75mM ammonium carbonate buffer pH 7.4 at room temperature, CO:COLLECTION_SUMMARY transferred on ice, and metabolites were extracted with 80:20 ice-cold MeOH:H2O CO:COLLECTION_SUMMARY solution. Cells were scraped off and samples were collected in tubes, then snap CO:COLLECTION_SUMMARY frozen in liquid nitrogen to stop all metabolic reactions. CO:SAMPLE_TYPE U2OS cells #TREATMENT TR:TREATMENT_SUMMARY U2-OS cells were seeded in 6 well plates. Etoposide treatment (1μM for 3 hours) TR:TREATMENT_SUMMARY was performed at different times to be able to terminate the experiment and TR:TREATMENT_SUMMARY extract the metabolites simultaneously for all samples. At the last timepoint TR:TREATMENT_SUMMARY – treatment for the no release samples – the medium was changed in all wells TR:TREATMENT_SUMMARY in order to have growth medium of the same composition at the time of metabolite TR:TREATMENT_SUMMARY extraction. Each sample was prepared in triplicates. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Once all wells have been collected, samples were thawed and centrifuged in a SP:SAMPLEPREP_SUMMARY table-top centrifuge at maximum speed at 4 degrees. Supernatants containing SP:SAMPLEPREP_SUMMARY metabolites were transferred into HPLC vial and stored at -80 degrees until SP:SAMPLEPREP_SUMMARY processing by the metabolomics facility (Pro-Met, CeMM). Cleared extracts were SP:SAMPLEPREP_SUMMARY dried under nitrogen. Samples were taken up in MS-grade water and mixed with the SP:SAMPLEPREP_SUMMARY heavy isotope labeled internal standard mix. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY A 1290 Infinity II UHPLC system (Agilent Technologies) coupled with a 6470 CH:CHROMATOGRAPHY_SUMMARY triple quadrupole mass spectrometer (Agilent Technologies) was used for the CH:CHROMATOGRAPHY_SUMMARY LC-MS/MS analysis. The chromatographic separation for samples was carried out on CH:CHROMATOGRAPHY_SUMMARY a ZORBAX RRHD Extend-C18, 2.1 x 150 mm, 1.8 µm analytical column (Agilent CH:CHROMATOGRAPHY_SUMMARY Technologies). The column was maintained at a temperature of 40°C and 4 µL of CH:CHROMATOGRAPHY_SUMMARY sample was injected per run. The mobile phase A was 3% methanol (v/v), 10 mM CH:CHROMATOGRAPHY_SUMMARY tributylamine, 15 mM acetic acid in water and mobile phase B was 10 mM CH:CHROMATOGRAPHY_SUMMARY tributylamine, 15 mM acetic acid in methanol. The gradient elution with a flow CH:CHROMATOGRAPHY_SUMMARY rate of 0.25 mL/min was performed for a total time of 24 min. Afterwards CH:CHROMATOGRAPHY_SUMMARY back-flushing of the column using a 6port/2-position divert valve was carried CH:CHROMATOGRAPHY_SUMMARY out for 8 min using acetonitrile, followed by 8 min of column equilibration with CH:CHROMATOGRAPHY_SUMMARY 100% mobile phase A. The triple quadrupole mass spectrometer was operated in CH:CHROMATOGRAPHY_SUMMARY negative electrospray ionization mode, spray voltage 2 kV, gas temperature 150 CH:CHROMATOGRAPHY_SUMMARY °C, gas flow 1.3 L/min, nebulizer 45 psi, sheath gas temperature 325 °C, CH:CHROMATOGRAPHY_SUMMARY sheath gas flow 12 L/min. The metabolites of interest were detected using a CH:CHROMATOGRAPHY_SUMMARY dynamic MRM mode. CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 1290 Infinity II CH:COLUMN_NAME Agilent Zorbax RRHD SB-C18 (100 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6470 TQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS The chromatographic separation for samples was carried out on a ZORBAX RRHD MS:MS_COMMENTS Extend-C18, 2.1 x 150 mm, 1.8 µm analytical column (Agilent Technologies). The MS:MS_COMMENTS column was maintained at a temperature of 40°C and 4 µL of sample was injected MS:MS_COMMENTS per run. The mobile phase A was 3% methanol (v/v), 10 mM tributylamine, 15 mM MS:MS_COMMENTS acetic acid in water and mobile phase B was 10 mM tributylamine, 15 mM acetic MS:MS_COMMENTS acid in methanol. The gradient elution with a flow rate of 0.25 mL/min was MS:MS_COMMENTS performed for a total time of 24 min. Afterwards back-flushing of the column MS:MS_COMMENTS using a 6port/2-position divert valve was carried out for 8 min using MS:MS_COMMENTS acetonitrile, followed by 8 min of column equilibration with 100% mobile phase MS:MS_COMMENTS A. The triple quadrupole mass spectrometer was operated in negative electrospray MS:MS_COMMENTS ionization mode, spray voltage 2 kV, gas temperature 150 °C, gas flow 1.3 MS:MS_COMMENTS L/min, nebulizer 45 psi, sheath gas temperature 325 °C, sheath gas flow 12 MS:MS_COMMENTS L/min. The metabolites of interest were detected using a dynamic MRM mode. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS au MS_METABOLITE_DATA_START Samples 109752 109753 109754 109755 109756 109757 109758 109759 109760 109761 109762 109763 109764 109765 109766 109767 109768 109769 109770 109771 109772 109773 109774 109775 109776 109777 109778 109779 109780 109781 Factors Genotype:WT | Treatment:Untreated Genotype:WT | Treatment:Untreated Genotype:WT | Treatment:Untreated Genotype:WT | Treatment:Etop-0h Genotype:WT | Treatment:Etop-0h Genotype:WT | Treatment:Etop-0h Genotype:WT | Treatment:Etop-8h Genotype:WT | Treatment:Etop-8h Genotype:WT | Treatment:Etop-8h Genotype:WT | Treatment:Etop-24h Genotype:WT | Treatment:Etop-24h Genotype:WT | Treatment:Etop-24h Genotype:WT | Treatment:Noco-18h Genotype:WT | Treatment:Noco-18h Genotype:WT | Treatment:Noco-18h Genotype:WT | Treatment:Noco-23h Genotype:WT | Treatment:Noco-23h Genotype:WT | Treatment:Noco-23h Genotype:PRDX1 KO | Treatment:Untreated Genotype:PRDX1 KO | Treatment:Untreated Genotype:PRDX1 KO | Treatment:Untreated Genotype:PRDX1 KO | Treatment:Etop-0h Genotype:PRDX1 KO | Treatment:Etop-0h Genotype:PRDX1 KO | Treatment:Etop-0h Genotype:PRDX1 KO | Treatment:Etop-8h Genotype:PRDX1 KO | Treatment:Etop-8h Genotype:PRDX1 KO | Treatment:Etop-8h Genotype:PRDX1 KO | Treatment:Etop-24h Genotype:PRDX1 KO | Treatment:Etop-24h Genotype:PRDX1 KO | Treatment:Etop-24h Galactosamine Arginine 15.3656 14.8871 12.3753 8.4776 6.8376 8.8837 12.2998 11.6579 12.576 7.7313 8.1654 11.1575 8.0804 8.0182 4.5205 6.3208 10.5449 3.2579 11.2603 7.9035 9.7519 14.7746 12.2996 9.3243 8.6741 12.2809 14.6226 6.4545 5.7053 2.7144 Canavanine Histidine 9.3653 9.0644 6.4828 6.8416 5.1334 6.3776 7.4549 5.9798 6.6998 6.3838 5.4997 5.9236 5.7422 3.7904 4.1083 4.1044 6.6303 3.5461 7.5272 6.3953 7.6059 8.9953 6.8016 7.6575 7.5769 6.2075 9.4899 5.6704 5.0566 5.2842 Thiamine 9.9186 9.325 8.5761 7.9218 7.1613 6.5518 8.5174 7.2809 8.9651 6.6693 6.7826 7.0463 7.0835 6.2487 4.6798 5.2712 7.5721 4.9473 8.8272 6.9466 8.2437 9.6825 8.8638 9.3748 7.446 8.879 11.2842 7.5605 7.359 6.147 Pyridoxamine Carnitine 2.7256 1.5421 2.2649 2.3823 1.4011 1.3216 1.9522 1.1383 1.479 2.3255 1.2205 1.6758 1.6175 0.8566 1.0875 1.134 0.8317 0.601 1.7969 2.0552 2.2275 3.3087 2.0238 1.3344 0.8966 3.1815 1.9826 2.5639 2.7861 1.2142 Asparagine 2.2812 1.8353 2.0519 1.5916 1.6049 1.5421 2.1389 2.0438 1.8862 1.2361 1.6202 1.5857 1.291 1.1446 1.1801 0.9575 1.3011 1.2315 2.7153 1.8761 2.0706 2.0258 2.155 2.0914 2.1999 2.6749 3.6279 2.5028 2.5326 2.854 Serine 42.1725 32.9786 33.1483 26.7109 25.6799 25.1093 29.2711 23.2593 27.2076 26.8946 26.9747 25.3298 23.4889 20.3262 17.2983 17.4556 22.8291 14.9555 38.8741 27.4188 37.822 36.117 32.8518 38.758 29.321 33.4785 38.8747 29.3052 29.4196 27.0184 Cystathionine 7.7678 5.8698 6.258 2.7184 4.0171 4.1256 3.3942 3.0466 6.1952 2.8938 3.8597 3.9284 3.0468 1.9742 1.9299 0.632 2.4843 1.5104 9.0371 7.8246 11.5157 8.5389 5.2475 9.4877 6.1424 8.3596 7.905 5.8452 7.7939 7.8463 Glycine 85.5216 66.2881 62.0393 59.3528 49.4734 52.0182 62.0829 59.3334 65.5351 51.1677 61.9478 63.3916 44.6007 49.3007 43.1013 34.2166 54.8872 38.0363 69.2679 56.671 68.5922 66.029 61.777 72.3833 64.8206 65.3166 74.2725 64.4271 65.6289 61.8871 Aminobutyric acid Glutamine 299.0477 236.6591 209.9349 166.8216 168.3071 158.8527 200.4719 165.0445 194.3634 156.2981 175.5044 176.8805 150.4143 134.7426 124.2244 105.3366 160.3872 96.628 242.6377 170.3414 240.4808 223.0713 223.969 238.4088 195.8544 226.5132 270.8332 181.7906 179.9002 180.3801 Cystine 3.8883 3.0288 1.1303 1.5752 0.3363 1.0141 0.8844 0.3761 1.0145 0.4858 0.415 0.3601 0.4117 0.4332 0.1883 0.5113 0.6509 0.2569 1.2136 0.4648 0.5691 1.0527 0.6592 0.6064 0.3677 0.3446 0.7204 0.0652 0.3602 0.2658 Hydroxy-proline 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Taurine 60.0054 53.8435 50.7197 50.6355 45.7888 44.453 56.1982 51.5985 56.1831 59.5475 63.5548 68.5413 41.5349 42.0158 39.3854 34.5499 46.9045 35.3896 53.7148 48.3268 54.8246 51.2847 56.2626 62.3486 46.8131 57.7112 61.7725 56.156 68.1773 63.2022 Hexose 406.6976 401.2341 275.4401 293.3597 214.6782 270.0779 315.071 151.2953 287.3922 274.7096 301.4032 283.1982 274.534 233.9714 152.5091 180.8886 317.4908 161.3299 341.137 255.1396 290.904 386.2998 371.7408 310.0461 262.798 275.3527 353.4108 251.8229 204.6044 201.4615 Pentose 158.6839 145.2635 103.6428 104.636 75.2195 97.4514 123.0876 88.5394 108.4932 110.7686 99.5541 95.4611 106.9955 81.3799 56.9975 67.7846 121.3217 55.3627 134.7537 81.0049 97.6517 144.313 132.4059 110.9224 94.4735 96.5919 131.0563 94.0269 66.1249 71.9681 Citrulline 0.1844 0.1294 0.1646 0.0131 0 0.0087 0.0584 0 0.0653 0 0.0519 0.0319 0 0 0 0 0.0532 0 0.1216 0.0435 0.0384 0.1356 0.1222 0.077 0 0.1456 0.1691 0.0098 0.0344 0.0148 Threonine 70.3965 59.7692 56.3662 46.6675 45.8708 43.0972 51.099 43.655 50.146 44.2702 43.5711 47.2158 38.878 36.7123 31.0667 30.8678 43.9619 29.1249 66.7162 50.8078 64.776 59.5582 58.5992 66.9666 52.8789 59.4297 70.3488 50.3956 53.0276 51.1492 Homoserine 0.8355 1.1098 1.2687 0.4992 0.2118 0.6318 0.5693 0.1939 0.1462 0.5604 0.5264 1.3916 0.0144 0.2696 0.7308 0.0026 0.8273 0.5337 0.8021 0.7275 1.1664 0.2708 0.3336 0.5692 0.5254 0.4679 0.198 0.373 Arabitol 0.0762 0.1014 0.0393 0.0606 0.0317 0.0639 0.0832 0.0625 0.0687 0.0454 0.0158 0.0787 0.0305 0.0485 0.0164 0.0199 0.0353 0.0137 0.0326 0.0312 0.0378 0.0241 0.049 0.075 0.0482 0.0447 0.0653 0.0762 0.0575 0.0399 Xylitol 0.3084 0.7347 0.7816 0.4572 0 0 0.8082 0 0.5585 0.3745 0.099 0.1954 0.1879 0.7911 0 0.1113 0.3175 0.0335 0.4326 0.212 0.4863 0.3841 0.3045 0.594 0.4865 0.7393 1.0842 0.5012 0.2654 0.0625 Creatine 39.284 30.6781 32.2781 35.7827 37.6893 28.4883 41.6133 36.2454 49.2655 40.7048 45.1263 46.6833 25.9191 32.7373 40.359 21.5 37.4026 26.9716 39.6781 34.7171 41.1631 40.8039 45.2733 50.1784 43.8466 58.7993 57.9765 46.6894 60.6661 60.3208 Allantoin 1.236 1.3456 0.5734 0.9172 1.1092 0.7189 0.9016 0.739 0.945 1.1343 0.7442 0.7484 0.7416 0.5942 0.324 0.4721 1.0348 0.4463 1.1843 1.4548 0.7838 1.6358 0.9558 0.8951 1.1275 0.8501 1.5445 0.7836 0.4294 0.4801 Proline 1.2545 3.781 4.4347 5.3465 3.5292 2.5279 3.1474 4.1396 5.8747 4.81 6.5402 1.2876 1.217 1.6104 3.5222 2.4159 4.9499 6.744 3.1445 4.7981 6.178 9.7502 2.7415 6.4208 2.1622 6.4 5.6651 10.8571 Cytosine Guanidobutyric acid N-Acetyl galactosamine Creatinine 0.7882 0.8783 0.345 0.6917 0.4246 0.4067 1.0891 0.8945 0.3609 0.9489 0.6852 0.6566 0.3294 0.506 0.1214 0.4329 0.7396 0.3127 1.0514 0.7848 0.7036 1.1966 0.8728 1.1047 0.8125 1.2226 1.1098 0.8449 0.7039 0.8826 Acetylcarnitine 0.8174 0.155 0.9789 0.1346 0.2117 0.9836 1.4164 1.2426 1.9408 1.0888 0.9108 0.392 1.2234 0.3343 0.4192 1.7384 0.9214 0.8859 0.8127 1.2128 1.1792 1.3725 0.3977 1.1572 0.8951 0.4916 1.1083 0.7194 Deoxyribose Ribonic acid gamma lactone 0.3642 0 0 0 0 0 0.7258 0 0 1.1131 3.1537 1.9315 1.1431 0.4891 0.7022 1.0997 0.9825 0 1.5076 0.4766 0.7751 0 0 1.2989 0.3472 0.9761 1.0105 0.3296 0.6099 1.4551 Homocystine Valine 39.2389 32.4323 28.4362 27.5382 21.8362 23.5956 27.5313 25.315 27.4102 24.2864 29.5922 26.0888 21.5197 19.3112 16.7483 17.807 25.3805 15.8877 34.3257 23.366 30.1814 31.079 29.4077 31.9087 26.0408 26.7758 35.6101 23.2626 21.7895 23.897 Glucosamine 6-phosphate Uracil 0.0745 0.0683 0.0407 0.0514 0.0373 0.0468 0.0638 0.0555 0.0506 0.0444 0.0533 0.0453 0.0465 0.0497 0.0305 0.0503 0.0605 0.0452 0.0542 0.0333 0.045 0.0729 0.0742 0.0525 0.0388 0.0538 0.0586 0.0408 0.0262 0.0483 O-Phosphorylethanolamine 0.8596 0.8044 0.7729 0.5412 0.4619 0.5856 1.9303 1.6443 2.1069 1.2306 1.0581 1.412 2.5726 2.9179 2.4756 1.3174 1.9427 1.2502 1.0715 0.8757 1.1359 0.7842 0.7888 1.0037 3.1985 3.9183 4.0307 1.9423 1.0769 2.192 Cytidine 0.0312 0.0473 0.0312 0.0261 0.026 0.0265 0.0373 0.0353 0.0238 0.032 0.0309 0.0288 0.0375 0.0355 0.054 0.0263 0.0331 0.0359 0.0449 Propionylcarnitine Hypoxanthine 0.3697 0.3505 0.3029 0.3214 0.2998 0.3085 0.3371 0.3039 0.3097 0.2975 0.3109 0.2843 0.2941 0.2867 0.2688 0.2961 0.3178 0.2812 0.3113 0.2956 0.3113 0.3396 0.3203 0.3377 0.3061 0.3035 0.3438 0.3051 0.2927 0.2867 Methionine 10.3883 8.8756 7.5799 6.7648 5.9031 6.2967 7.478 6.5305 7.2164 6.4926 6.1029 6.5663 5.4639 4.8762 4.0309 4.2439 6.8244 3.7671 9.2225 6.3372 8.8609 8.9202 8.6672 8.9701 7.2155 8.2583 10.0025 6.4182 6.5258 6.4001 Guanine Deoxycytidine 0 0 0 0 Xanthine 0.1281 0.0914 0.079 0.0982 0.0521 0.0698 0.1245 0.079 0.0814 0.0873 0.0425 0.0855 0.0804 0.0674 0.0531 0.0629 0.0856 0.0731 0.1081 0.0704 0.0747 0.1257 0.1096 0.1231 0.0938 0.0473 0.0928 0.0634 0.0744 0.0551 Isoleucine 32.9929 20.378 14.936 30.9726 11.8973 24.1519 35.1186 20.4642 32.1866 30.2249 9.9473 23.5253 16.2082 23.2484 14.3294 16.118 22.6374 16.9121 35.115 17.4492 27.1184 35.5784 33.2088 31.0842 21.6586 11.06 31.324 17.6823 24.645 16.4174 Tyrosine 20.0311 15.655 16.425 12.4609 12.8624 14.1941 15.8733 15.0112 15.4404 13.8224 10.7811 14.8332 12.0462 12.6297 8.8352 9.4493 13.0967 8.6124 19.8016 11.531 16.8041 19.6236 15.7854 18.0956 16.1912 19.1781 21.9168 12.638 12.5835 11.82 Uridine 0.0703 0.0646 0.0374 0.053 0.0262 0.0185 0.035 0.0276 0.0215 0.0201 0.0136 0.0344 0.0156 0.0069 0.0093 0.0299 0.045 0.0067 0.0434 0.0351 0.0493 0.0695 0.1144 0.062 0.059 0.06 0.1039 0.0206 0.0229 0.0229 Hydroxy-kynurenine AICAR 0.0198 0.0199 0.0192 Leucine 28.0444 17.0998 22.7208 21.6431 20.1425 18.3013 19.7518 22.6196 20.3311 15.4771 20.1808 18.6442 13.2443 15.91 10.73 10.3174 23.6107 10.8267 26.9959 21.7578 21.3551 23.3157 31.3656 27.1375 21.1534 23.4461 25.442 17.5039 17.4902 16.6546 Methoxytryptamine Pyridoxine 0.4159 0.3493 0.2758 0.2538 0.1929 0.2616 0.2755 0.2899 0.2876 0.273 0.2642 0.2413 0.2146 0.1811 0.1405 0.1545 0.3018 0.154 0.3636 0.2181 0.2509 0.3802 0.3832 0.2975 0.3225 0.2835 0.3072 0.2235 0.1836 0.1818 Pyridoxal hydrochloride 0.0139 0.0111 0.0077 0.0107 0.006 0.0071 0.0096 0.0066 0.0111 0.0104 0.0123 0.0124 0.0116 0.0081 0.0054 0.0059 0.0089 0.0047 0.0142 0.0075 0.0096 0.0118 0.013 0.0159 0.0122 0.0162 0.017 0.0158 0.0166 0.0149 Deoxyuridine 0.0092 0.0168 0.0119 0.0131 0.0076 0.008 0.0188 0.0082 0.009 0.0078 0.0086 0.0087 0.0068 0.0067 0.0066 0.0122 0.0197 0.0061 0.0176 0.0089 0.0096 0.0166 0.0199 0.0109 0.0092 0.0094 0.0197 0.0091 0.0059 0.0057 Thymine 0.0045 0.003 0.0035 0.0034 0.0041 0.0033 0.0041 0.0039 0.0035 0.0036 0.0052 0.0038 0.0033 0.0041 0.0034 0.0038 Adenine 0.0084 0.0071 0.0048 0.0059 0.0045 0.0036 0.0094 0.0065 0.0111 0.0094 0.0116 0.0124 0.0113 0.0112 0.008 0.0138 0.0107 0.0057 0.0168 0.0093 0.0174 0.0039 0.0066 0.0186 0.015 0.0142 0.0144 0.0095 0.0071 0.0111 Mevalonolactone 0.0287 Inosine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Butyrylcarnitine 0.7603 1.2485 2.0857 1.6036 0.9836 0.415 1.5024 1.0894 1.8282 1.3288 1.3253 0.8437 1.3102 0.5913 1.067 1.1502 0.7532 1.4068 0.7905 1.4181 1.523 1.7011 2.3425 1.529 1.7807 1.3202 1.7856 2.1352 1.7264 Deoxyinosine 0 0 0 0 0 0 0 0 Guanosine 0.0008 0.0044 0 0.0118 0.0067 0.0089 0.0038 0.0027 0.0015 0.0051 0.0029 0.0024 0.0023 0.0038 0.0027 0 0.0046 0.0007 0.0159 0.0081 0.0058 0.0244 0.0333 0.0343 0.0132 0.0143 0.0176 0.0106 0.0107 0.0094 Deoxyguanosine Aminoadipic acid 0.8238 0.7018 0.6824 0.6488 0.6517 0.6884 0.7577 0.6269 0.7076 0.6564 0.7286 0.7274 0.6131 0.6 0.5849 0.5345 0.6376 0.5991 0.7395 0.6354 0.7666 0.7057 0.6986 0.7958 0.6564 0.7483 0.801 0.6802 0.7506 0.7701 Phenylalanine 21.5402 18.6873 16.0352 15.473 13.5429 13.8956 16.8935 14.0883 15.7622 13.9662 14.3743 14.0894 13.6083 12.0453 10.4329 10.577 15.1487 9.9096 18.7681 14.1079 16.7454 18.6099 17.7208 18.2202 16.3044 16.6991 20.62 14.3779 13.5136 13.4061 Argininosuccinic acid 0.2008 0.1584 0.1154 0.1348 0.1295 0.1211 0.1618 0.1329 0.1452 0.129 0.1683 0.1868 0.1241 0.113 0.168 0.0939 0.1347 0.1244 0.1693 0.1017 0.1379 0.1271 0.1363 0.1638 0.1375 0.1577 0.1732 0.1454 0.1685 0.1764 Glutamic acid 264.8799 212.9796 226.2567 204.3851 200.1313 189.3824 245.3788 216.4335 258.1063 208.6386 234.0748 247.2945 186.694 184.5522 168.2193 152.2637 199.3261 147.5484 273.8807 225.0034 280.0863 241.9696 241.5605 293.3728 241.0881 286.4531 323.7582 221.2263 269.2082 246.4377 Aspartic Acid 49.9202 40.8833 41.8647 37.2988 36.138 33.9026 45.5202 41.3156 46.6867 39.2532 41.4134 44.2827 29.2793 31.4864 29.8946 26.0369 34.4243 26.0564 33.6546 29.917 35.3195 33.3197 34.511 39.3295 34.643 41.4691 45.6765 31.072 37.018 35.2222 Hydroxy-glutamic acid 0.0484 0.0429 0.0455 0.0435 0.0414 0.0343 0.0475 0.041 0.0437 0.0414 0.0426 0.046 0.0356 0.0342 0.0323 0.0308 0.0401 0.0358 0.0484 0.0402 0.0481 0.0454 0.0423 0.0463 0.0345 0.0391 0.0477 0.0448 0.0434 0.0468 S-Adenosyl-homocysteine 0.005 0.0082 0.0056 0.0078 0.0054 0.0052 0.0085 0.0057 0.0097 0.0078 0.0061 0.0094 0.0033 0.006 0.0054 0.0051 0.0053 0.0048 0.011 0.0096 0.0101 0.0104 0.0089 0.011 0.0086 0.0105 0.0108 0.0089 0.0124 0.016 Thymidine 0.012 0.0105 0.0031 0.0041 0.0041 0.008 0.0043 0.0069 0.0051 0.0058 0.0024 0.0035 0.0069 0.0069 0.0056 0.0091 0.0031 0.0085 0.0055 0.008 0.0116 0.0064 0.0034 0.0103 0.0056 0.0111 0.0059 0.0039 0.0062 Pentahydroxyhexanoic acid 0.8947 0.8341 0.7682 0.8243 0.6857 0.6898 0.9113 0.8683 0.9236 0.9607 1.0207 1.0943 0.6899 0.7191 0.644 0.53 0.7914 0.5959 1.1493 0.9801 1.1189 1.0488 1.1065 1.2327 1.2279 1.3434 1.5253 1.1909 1.2891 1.2878 Shikimic acid Uric acid 0.0519 0.0555 0.0318 0.0442 0.0133 0.0241 0.0401 0.0214 0.0388 0.0309 0.0155 0.014 0.0258 0.024 0.0038 0.0092 0.0187 0.0038 0.0393 0.0147 0.0245 0.065 0.0394 0.0565 0.0172 0.0134 0.0217 0.0229 0.0131 0.0067 Glyceric acid 0.0409 0.0404 0.0248 0.0357 0.0236 0.026 0.0317 0.0192 0.0263 0.0226 0.0283 0.0243 0.0206 0.0251 0.0153 0.0204 0.0316 0.0153 0.0327 0.0245 0.0296 0.033 0.0328 0.0336 0.0292 0.03 0.0368 0.0143 0.0216 0.0166 Quinic acid 0.0049 0.0028 0.0023 0.0042 0.0018 0 0.0019 0 0.0037 0.0032 0.0095 0.0058 0.0054 0.0085 0.0084 0.005 0.0081 0.0067 0.008 0.0031 0.0131 0.0028 0.0041 0.0122 0.0115 0.012 0.0086 0.0102 0.0152 0.0094 Glucoheptonic acid 9.0812 5.5361 5.679 5.2177 9.0588 7.0572 4.0953 10.1337 6.8809 3.7345 3.6658 5.9826 3.0214 4.3476 6.7012 7.3922 5.2849 N-Acetylneuraminic acid 0.25 0.2357 0.2118 0.2054 0.1942 0.2175 0.2537 0.2283 0.3001 0.236 0.2625 0.256 0.1972 0.2402 0.2363 0.1865 0.2329 0.1983 0.2985 0.2201 0.2704 0.2549 0.2487 0.2787 0.28 0.3039 0.3292 0.2513 0.3347 0.2953 Adenosine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.0136 0 0 0 0 0 0 Oxamic acid 0.0099 0.0147 0.0216 0.0557 0.0028 0.0352 0.0419 0.0196 0.0212 0.0082 0.0233 0.0809 0 0.0453 0.0504 0.0667 0.0406 0 0.1146 0.0253 0.0726 0 0 0.0554 0.097 0.0858 0.0292 0.0193 0.0759 0.0175 Deoxyadenosine Dihydroorotic acid Hexose 6-phosphate 2.2675 1.9105 2.0021 2.009 1.6871 1.7841 2.6575 2.4365 2.6705 2.0066 2.2801 2.486 1.7809 1.8287 1.6845 1.2788 1.8684 1.3844 2.8034 2.5748 2.9726 2.5713 2.7012 2.9715 3.1151 3.6514 4.0614 2.848 3.187 3.2013 Dehydroshikimic acid 0.0004 0.0014 0.0008 0.0007 0.0005 0.0006 0.0004 0.0015 0.0008 0.001 0.001 0.0003 0.0011 0.0014 0.0003 0.0001 0.0001 0.0008 0.0005 0.0004 0.0015 0.0012 0.0004 0.0002 0.0015 0.0009 0.0003 0.0011 Lactic acid 60.4622 57.5873 38.8729 59.9778 35.3649 44.5487 50.0346 42.9417 44.1335 34.7779 39.7757 50.1809 37.392 36.1477 25.154 25.8233 42.1991 31.6572 50.5129 40.6788 47.3394 76.7817 47.7647 50.8131 40.0605 38.8906 59.8691 45.5962 38.4863 40.6092 Creatine phosphate 17.705 26.1285 15.8682 34.9302 22.1246 24.5109 23.7274 24.1837 16.7288 17.257 19.8215 25.9899 15.7594 14.2059 22.1436 13.2468 20.026 17.2783 19.1709 19.0421 23.5819 22.3127 13.8659 21.3767 18.4653 19.4606 24.2367 21.708 19.1546 23.2412 Tryptophan 3.46 2.3536 1.7471 1.6797 1.2738 1.2854 1.7215 1.6588 2.1515 1.6466 1.5202 1.276 1.3101 0.9599 0.4748 0.6584 1.5676 0.2228 2.6863 1.61 2.3287 2.1788 2.3168 2.3184 1.863 2.7301 2.6074 1.4181 1.206 1.5049 Ribose 5-phosphate 0.6266 0.4097 0.4113 0.6341 0.5092 0.3931 0.4337 0.3889 0.4341 0.3392 0.3666 0.3629 0.3089 0.2884 0.2667 0.1518 0.2811 0.14 0.4026 0.3584 0.4099 0.4714 0.6141 0.7427 0.369 0.4598 0.5156 0.3746 0.5232 0.3621 Phospho-Serine 96.5084 90.8908 71.1955 84.5105 85.6471 61.6358 213.2164 76.5753 140.4169 166.1535 195.0077 225.3937 160.6849 164.9348 137.2986 212.9769 163.0353 176.95 194.4492 134.8857 182.9515 94.6356 89.0353 217.1426 238.0608 181.8889 202.2767 163.3062 141.3138 106.6372 Sedoheptulose-7-phosphate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 gamma-Glu-Cys 1.9218 1.4275 1.5652 1.4068 1.4458 1.2408 1.6247 1.5656 1.7371 1.4277 1.4343 1.5546 1.1324 1.0747 0.9803 1.0038 1.0663 0.9806 1.3769 1.2785 1.4777 1.2069 1.3375 1.4923 1.4226 1.5364 1.7979 1.2898 1.2849 1.3899 Hexose 1-phosphate 0.225 0.171 0.2012 0.1871 0.1834 0.1784 0.2749 0.2547 0.2878 0.2507 0.2883 0.2989 0.1964 0.1769 0.1691 0.1111 0.226 0.1179 0.3045 0.2767 0.3408 0.2455 0.2662 0.36 0.3366 0.4133 0.5196 0.3246 0.3899 0.3754 Xanthosine 0.0047 0.0044 0.0036 0.0045 0.0035 0.0039 0.005 0.0043 0.0044 0.004 0.0043 0.0045 0.0037 0.0037 0.0034 0.0033 0.0041 0.0034 0.0047 0.0038 0.0044 0.004 0.0046 0.0049 0.0042 0.0049 0.0052 0.0041 0.0045 0.0046 Nicotinic acid mononucleotide 0.6508 N-Acetyl-glucosamine phosphate 0.0162 0.0106 0.0151 0.005 0.001 0.0123 0.0089 0.0055 0.0043 0.0077 0.0077 0.0113 0.0038 0 0.0014 0.0047 0.006 0.007 0.0104 0.0063 0.0126 0.0088 0.0084 0.0266 0.0106 0.0128 0.0105 0.0103 0.0058 0.004 Erythro-dihydrosphingosine 2.5169 2.9366 2.7509 3.0374 2.914 2.5759 3.1525 2.4832 3.2587 2.5958 2.2428 2.5049 2.2734 2.4781 2.6576 2.0782 2.4401 2.0006 3.0566 2.0776 2.5319 2.7983 3.3494 3.0097 3.0616 3.8594 3.5658 2.5085 2.7965 2.7687 Xylulose 5-phosphate 2.0765 1.9638 1.9617 2.7688 2.2338 2.1036 2.1505 2.0657 2.0017 1.856 1.7326 1.9365 1.5914 1.6531 1.3084 1.2519 1.1733 1.2814 2.0296 1.6372 2.1848 2.0278 2.139 2.4205 2.1196 2.0488 2.1307 1.9618 2.2046 1.9626 Hydroxynicotinic acid Orotic acid 0.0031 0.003 0.0029 0.0027 0.0029 0.003 0.0026 0.0027 0.0026 0.0026 0.0028 0.0024 0.0025 0.0025 0.0026 0.0026 0.0025 0.0033 0.0028 0.003 0.0032 0.0029 0.0033 0.003 0.0026 0.0027 0.0028 0.0028 0.0027 Deoxyribose phosphate 0.1937 0.2048 0.2026 0.2179 0.181 0.2114 0.2206 0.2219 0.2006 0.2248 0.2112 0.2116 0.1919 0.2216 0.1965 0.1946 0.2354 0.1942 0.204 0.2103 0.2227 0.2022 0.1898 0.1885 0.2118 0.2216 0.251 0.2049 0.211 0.2305 Mevalonic acid Cytidine monophosphate 0.0155 0.0083 0.0089 0.0401 0.0305 0.0353 0.0157 0.026 0.0249 0.0166 0.021 0.0222 0.0197 0.0228 0.0217 0.0117 0.0174 0.014 0.0525 0.0361 0.0469 0.0833 0.0983 0.1126 0.0491 0.0694 0.0729 0.0431 0.0566 0.0501 Nicotinamide adenine dinucleotide 4.8684 4.4256 4.6384 4.7588 4.155 4.0042 5.3072 5.2298 5.2885 5.07 5.3322 5.8048 4.0147 4.2487 4.1939 3.2596 4.4999 3.3168 5.916 5.4086 6.808 5.1332 5.6745 6.1986 5.807 7.2882 8.0216 6.036 6.6487 6.8202 Pyruvic acid 1.2595 0.8834 0.6571 1.1992 0.9262 1.1205 1.5122 1.1797 1.2225 1.1205 1.0089 1.002 0.6148 0.5416 0.3467 0.5379 0.9028 0.5578 1.7202 0.8035 0.9921 1.519 1.3743 1.3701 0.8388 1.1078 1.2342 0.8356 0.9428 0.7303 Aminobenzoic acid 0 0 5,10 Methenyl tetrahydrofolate Deoxycytidine monophosphate 0.0432 0.034 0.027 0.0528 0.0429 0.0457 0.0482 0.0482 0.0545 0.0359 0.0462 0.0509 0.0343 0.0359 0.02 0.0246 0.0407 0.0235 0.0518 0.0442 0.0573 0.062 0.0703 0.0766 0.0378 0.0585 0.0696 0.0421 0.0486 0.0567 Dihydroxyacetone phosphate 6.0274 6.3132 6.9635 11.08 9.1554 9.8248 9.1065 8.2426 9.5685 7.8785 7.1348 9.358 6.8087 7.0025 6.2778 4.3002 3.657 4.7846 9.8172 7.8817 10.0823 12.5172 11.3746 15.4501 12.6423 14.9209 15.2369 10.6155 12.1129 13.0412 Uridine monophosphate 0.212 0.1866 0.1781 0.8673 0.7843 0.7597 0.3641 0.3282 0.3879 0.2234 0.2648 0.2717 0.269 0.3118 0.2555 0.1821 0.2819 0.1972 0.8548 0.6287 0.6613 1.6431 1.7752 2.0784 0.8173 0.9708 1.0218 0.5794 0.6633 0.6321 Dihydroxyisovalerate 0.0054 0.0032 0.003 0.004 0.0031 0.0034 0.0022 0.0027 0.0028 0.0024 0.0015 0.0029 0.0017 0.0016 0.0016 0.0003 0.0024 0.0018 0.0023 0.0022 0.0042 0.006 0.0053 0.0071 0.006 0.0064 0.0059 0.0047 0.0036 0.0036 Inosine monophosphate 0.0843 0.0806 0.0841 0.0748 0.074 0.0774 0.0869 0.0792 0.0815 0.0796 0.0808 0.0778 0.0797 0.0812 0.0779 0.0742 0.0795 0.0764 0.0874 0.0801 0.0837 0.0819 0.0821 0.0828 0.0856 0.0922 0.0888 0.0816 0.0812 0.0812 Deoxy-(methylthio)adenosine 0.0116 0.0088 0.0104 0.0098 0.0096 0.0097 0.0106 0.0115 0.0121 0.0098 0.0095 0.0099 0.0078 0.0073 0.007 0.0074 0.0095 0.0067 0.0141 0.0112 0.0123 0.0126 0.0153 0.0166 0.0141 0.0189 0.0183 0.0109 0.0139 0.0132 Nicotinic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Hydroxyanthranilic acid Pantothenic acid 3.3584 3.0304 2.7604 2.8011 2.5356 2.5311 3.4877 3.304 3.5109 2.7549 3.0703 3.2527 2.6763 2.4925 2.1275 1.9182 2.639 1.8881 3.136 2.7481 3.2456 3.0449 3.2202 3.4286 3.4292 4.0625 4.6902 2.6534 3.0107 2.9386 Adenosine monophosphate 0.0681 0.0545 0.0502 0.3024 0.269 0.248 0.1174 0.0999 0.1241 0.0789 0.0811 0.0814 0.0929 0.1095 0.1022 0.0482 0.0851 0.0526 0.3596 0.2489 0.2173 0.6819 0.7601 0.911 0.2775 0.3681 0.3801 0.2292 0.2915 0.2645 Epicatechin Guanosine cyclic monophosphate Ketobutyrate 1.8838 1.4719 1.1412 1.5419 1.9045 1.5019 1.8339 1.574 1.7276 1.9692 1.6997 1.6171 1.6051 1.238 1.803 1.2807 1.9017 1.6398 1.9899 1.4636 2.2438 1.6018 2.007 1.2183 2.4492 2.0847 2.327 1.9315 1.2345 1.9049 Prephenic acid 0.8199 0.9587 0.7182 0.6091 0.7452 1.0717 1.0561 0.8995 0.8913 0.8682 0.9211 0.8756 0.8537 0.9296 0.9093 0.9853 0.7363 1.0076 0.8393 0.94 0.936 0.8714 0.9678 0.9902 0.9286 1.0661 1.0958 0.9473 0.9747 Riboflavin 0.0274 0.0213 0.0133 0.0109 0.0093 0.0084 0.0133 0.0154 0.0159 0.0155 0.0124 0.0127 0.011 0.0085 0.0072 0.0054 0.0112 0.0058 0.0164 0.0105 0.0139 0.0151 0.0139 0.0132 0.0134 0.0128 0.0157 0.0122 0.0088 0.0114 Deoxyadenosine monophosphate 0.0051 0.0004 0.0071 0.0019 0.0091 0.0051 0.0086 0 0.0037 0 0.007 0 0.0054 0 0.0093 0.005 0.0028 0.0019 0.0057 0.006 0.0028 0.0056 0.0144 0.016 0.0013 0.003 0.0043 0.0009 0.0019 0.0085 Vanillic acid 0.0037 0.005 0.0032 0.0036 0.0032 0.0044 0.0036 0.0032 0.0037 0.0038 0.0078 0.0038 N-Formyl-Tyrosine 0.0065 0.0058 0.006 0.0039 0.0046 0.0037 0.0034 0.0028 0.0067 0.0029 0.0049 0.0027 0.0067 0.0028 0.0057 0.0031 0.0034 0.0047 0.0035 0.0048 0.0038 0.0037 0.0044 0.0031 0.0069 0.0062 0.0023 0.0047 0.004 Maleic acid 160.5054 117.2527 121.945 153.5213 106.7535 174.1441 69.9433 57.077 66.4951 68.9197 91.733 117.7075 41.3306 86.4899 55.904 68.6702 83.564 81.4075 239.1909 135.3361 156.2216 148.4959 122.9131 142.2563 112.2201 137.9601 128.2091 52.6454 93.845 87.8969 Malonic acid 0 0.2494 0.0919 0 0 0 0 0 0 0 0 0.0196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Hydroxy-indoleacetic acid Succinic acid 0.894 0.8007 0.5891 0.6267 0.4664 0.5738 0.688 0.5474 0.5793 0.4762 0.4841 0.4945 0.4123 0.3946 0.2659 0.2905 0.6006 0.3051 0.5812 0.4859 0.5819 0.7688 0.7355 0.6738 0.6038 0.5917 0.7806 0.4147 0.3702 0.3549 Adenosine cyclic monophosphate 0.0024 0.002 0.0009 0.0004 0.0005 0.0013 0.003 0.0006 0.004 0.0019 0.0028 0.0028 0.0014 0.0012 0.0019 0.0005 0.0009 0.0003 0.0012 0.0022 0.0019 0.0011 0.0026 0.002 0.0028 0.0027 0.0034 0.0026 0.0037 0.0024 Gluthathione oxidized 2.6393 2.6618 3.1348 2.76 2.0972 2.1539 3.7978 2.9889 3.9573 3.0223 3.9897 4.8955 4.5059 4.1612 3.0768 2.6819 3.7986 2.2576 7.3781 4.0804 5.2155 4.0579 4.0699 6.712 4.9506 7.1131 6.2858 7.1705 7.9074 7.7272 N-Carbamoyl-aspartic acid 0.1264 0.1122 0.1137 0.1299 0.1072 0.1051 0.1084 0.0938 0.1114 0.1054 0.1295 0.1347 0.09 0.0921 0.0745 0.079 0.0994 0.0795 0.1599 0.1356 0.1644 0.1567 0.1644 0.1788 0.0917 0.118 0.1253 0.1128 0.1473 0.127 Hydroxybenzoic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N-Carbamyl-glutamic acid 0.0033 0.003 0.0028 0.0027 0.0024 0.0022 0.0025 0.0023 0.0025 0.0023 0.003 0.0025 0.002 0.0025 0.0019 0.0021 0.0023 0.002 0.0019 0.0025 0.0024 0.0028 0.0026 0.0032 0.0029 0.0028 0.0027 0.0024 0.0022 0.0023 Isopentyl acetate 0.0003 0.0021 0.0099 0.0085 0.0068 0.0109 0.0083 0.0208 0.0006 0.0117 0.012 0.0081 0.0137 0.011 0.0066 0.0101 0.0063 0.0151 0.0117 0.0062 0.0135 0.0081 0.0116 0.0119 0.0104 0.0065 0.0011 0 0.0056 Malic acid 0.9617 0.9161 0.9093 0.8856 0.8451 0.8571 0.9746 0.9242 0.9624 0.981 1.007 1.0245 0.8741 0.8904 0.8711 0.8527 0.9438 0.8604 0.8847 0.8661 0.8951 0.8675 0.8779 0.8914 0.8794 0.923 0.9343 0.9259 0.988 0.953 Citramalic acid 0.0392 0.0276 0.0296 0.0308 0.0235 0.0284 0.029 0.0252 0.0275 0.0191 0.026 0.0282 0.0185 0.0275 0.0219 0.0162 0.0306 0.0181 0.0293 0.0297 0.03 0.032 0.0312 0.038 0.0349 0.0379 0.0369 0.0303 0.0315 0.0285 Hydroxyglutaric acid 0.0645 0.0537 0.0478 0.047 0.0466 0.0432 0.0507 0.0469 0.0472 0.0473 0.0496 0.05 0.0372 0.0431 0.0432 0.0376 0.0535 0.0347 0.0515 0.0457 0.0556 0.0579 0.0571 0.0634 0.0535 0.0585 0.0654 0.0538 0.0578 0.0497 Itaconic acid 4.0332 2.8086 2.9544 2.7828 2.2639 4.6637 3.5437 2.1693 2.0694 3.3694 2.2588 2.5393 1.696 2.0959 2.2861 2.6292 2.4849 2.1892 2.2363 2.4656 5.0571 5.0926 4.2369 4.9685 5.6889 5.1496 5.3968 3.5268 3.5064 2.9711 Adipic acid 0.0196 0.0186 0.0148 0.0165 0.0155 0.0129 0.0146 0.0141 0.0112 0.0122 0.0113 0.015 0.0098 0.0124 0.0124 0.0103 0.0132 0.0106 0.0116 0.0151 0.0154 0.0142 0.0156 0.0183 0.0171 0.0164 0.0154 0.0113 0.0124 0.0115 N-Acetylglutamic acid 0.0269 0.0182 0.0147 0.0168 0.0092 0.0141 0.0292 0.0203 0.0213 0.028 0.0316 0.0431 0.0187 0.013 0.0191 0.0022 0.0159 0.0068 0.0632 0.056 0.0606 0.0641 0.0644 0.064 0.0612 0.0792 0.0968 0.0924 0.1165 0.1081 Hydroxyphenylacetic acid 0 0 0 Uridine diphosphohexose 6.4745 5.3433 5.434 5.104 4.5823 4.9951 6.3286 5.8888 6.483 5.2638 6.7458 6.1836 4.7035 4.6396 4.1944 3.9005 4.8326 3.9109 6.0109 5.4292 7.0639 5.9596 6.001 6.853 6.6607 7.7186 8.2 5.9939 7.019 6.61 Methylglutaric acid 0 0 0 Dimethyl Succinic acid 0 0 0 0 0 0 0.0001 0 0 0 0 0 0 0 0 0 0 0 0.0023 0 0.001 0.0007 0.0001 0.0006 0 0.0002 0.0003 0.0001 0.0007 0 alpha-Ketoglutaric acid 0.1296 0.102 0.1056 0.1575 0.1492 0.1565 0.16 0.1587 0.1521 0.1454 0.1574 0.1374 0.1058 0.1144 0.1121 0.128 0.1727 0.1126 0.2004 0.1588 0.1947 0.1765 0.2129 0.2278 0.1569 0.1633 0.1716 0.1447 0.1828 0.1601 Dihydrofolate Dihydroxybenzoic acid 0 0 Hydroxyphenyl-pyruvic acid Muconic acid Pyridinedicarboxylic acid Phosphoglyceric acid 0.327 0.3141 0.3244 0.3675 0.3171 0.3242 0.3609 0.3484 0.3894 0.3032 0.3523 0.3795 0.3343 0.3427 0.2987 0.2989 0.3229 0.3068 0.3697 0.3508 0.4007 0.398 0.4513 0.4775 0.3623 0.4088 0.4516 0.3564 0.3997 0.3837 Fructose 1,6-biphosphate 2.1677 2.1925 2.291 3.5587 2.8014 2.8254 2.799 2.3641 2.816 2.576 2.8681 3.162 2.4921 2.9633 2.1454 1.6538 2.0308 1.7842 3.9998 3.1983 3.7131 5.8193 6.779 8.0883 3.5079 5.0152 5.3945 3.7333 4.6428 4.3823 Folinic acid Quinolinediol Pyridoxal 5 phosphate 0.0632 0.0588 0.0549 0.056 0.0585 0.0494 0.0763 0.0719 0.072 0.0637 0.0692 0.1083 0.0639 0.0739 0.0593 0.0388 0.0623 0.0402 0.1137 0.0636 0.0897 0.075 0.0791 0.1324 0.113 0.1464 0.1198 0.1115 0.1421 0.1251 Citric acid+Isocitric acid 0.0596 0.0547 0.0351 0.0384 0.029 0.0379 0.0426 0.0341 0.0383 0.0355 0.0331 0.0311 0.0295 0.0267 0.0192 0.0226 0.0345 0.0195 0.0445 0.0191 0.0291 0.0532 0.0479 0.0391 0.0339 0.0326 0.0447 0.0268 0.0195 0.0204 Folic Acid 0.0435 0.0276 0.0182 0.022 0.0132 0.0195 0.0347 0.0245 0.0174 0.0271 0.0271 0.024 0.0277 0.0205 0.0159 0.0138 0.0258 0.0084 0.0245 0.0056 0.0151 0.0375 0.0405 0.0166 0.0168 0.0218 0.0214 0.0114 0.019 0.0055 Hydroxyethylindole Pyridoxic acid 0.004 0.0045 0.002 0.0014 0.0013 0.0016 0.0021 0.0019 0.0023 0.0018 0.0018 0.0014 0.0019 0.0011 0.0009 0.0011 0.0037 0.0007 0.0023 0.0008 0.0012 0.0014 0.0013 0.0009 0.0011 0.0009 0.0012 0.0008 0.0001 0.0001 Phosphoenolpyruvic acid Results 0.1684 0.141 0.1582 0.1966 0.1965 0.206 0.2671 0.384 0.3121 0.2263 0.2608 0.3002 0.1722 0.1263 0.1378 0.1502 0.2224 0.1979 0.1609 0.1657 0.2435 0.172 0.1362 0.2105 0.1959 0.1931 0.2604 0.1655 0.1877 0.1628 cis-Aconitic acid 0 0 0 0 Aconitic acid 0.0001 0.0002 0.0001 0.0001 0.0001 0.0002 0.0001 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0002 0.0001 0.0002 0.0002 0.0002 0.0002 0.0001 0.0002 0.0002 0.0001 0.0001 0.0001 Homocitrate 0.0045 0.008 0.0043 0.006 0.0058 0.0045 0.004 0.0051 0.0059 0.0049 0.0057 0.0037 0.0044 0.0056 0.0034 0.0032 0.0034 0.0028 0.0049 0.0025 0.0047 0.0062 0.008 0.0064 0.0041 0.0055 0.0068 0.0052 0.0033 0.0031 Kynurenine Isopropylmalic acid 5 Methyl tetrahydrofolate Indoline-2-carboxylate Indoleacetic acid Hydroxy hippuric acid Lipoamide Salicylic acid 0.0666 0.0658 0.0608 0.0661 0.0536 0.0544 0.0586 0.0552 0.0547 0.0535 0.0569 0.0622 0.0502 0.0555 0.0503 0.052 0.06 0.0561 0.0978 0.0635 0.0782 0.0679 0.0628 0.0791 0.0826 0.0726 0.0763 0.0666 0.0698 0.0683 Cytidine triphosphate 1.8365 1.7986 1.8724 1.7912 1.6186 1.6752 2.0067 1.8614 2.1144 1.8335 1.9803 2.2081 1.7977 1.858 1.6779 1.7929 1.8139 1.7136 2.0261 1.8314 2.1996 1.7641 1.7884 1.8693 1.8547 2.2209 2.1476 1.997 2.1918 2.1169 Deoxycytidine triphosphate 0.0515 0 0 0 0 0.0021 0.018 0.009 0 0 0 0.0098 0.023 0.008 0.0245 0 0.0127 0 0 0 0 0 0 0 0 0 0 0 0 0 Flavin adenine dinucleotide 0.2367 0.2386 0.2386 0.2353 0.2344 0.2352 0.2343 0.2342 0.2396 0.2377 0.2397 0.2389 0.2384 0.2343 0.2361 0.2369 0.2372 0.2369 0.2422 0.2392 0.2403 0.2386 0.2352 0.2345 0.2448 0.2425 0.2425 0.2387 0.2378 0.236 Guanosine triphosphate 3.9928 3.9132 4.001 3.4034 2.9522 2.9918 4.391 3.965 4.5988 4.0826 3.9809 4.8638 3.3716 3.6948 2.9109 2.7264 3.6228 3.1331 4.064 4.1994 4.5042 3.311 3.4109 3.8735 3.7522 4.9562 5.289 4.2624 5.2651 4.5787 Phenylpyruvic acid 0.0022 0.0024 0.0018 0.002 0.0017 0.0023 0.0024 0.0019 0.0018 0.0011 0.0014 0.0021 0.0023 0.0025 0.0022 0.0015 0.0027 0.002 0.003 0.0025 0.0033 0.0022 0.0019 0.0027 0.0026 0.0026 0.0026 0.0021 0.002 0.0022 Uridine triphosphate 4.671 4.2942 4.4175 3.825 3.1671 3.4061 4.877 4.3729 5.1399 4.1472 4.5779 5.0304 3.7151 3.7931 3.3485 3.2314 3.6525 3.2331 4.5327 4.4312 5.079 3.574 3.7296 4.1427 4.4598 5.5511 5.7904 4.6285 5.2274 5.0743 Deoxyuridine triphosphate Adenosine triphosphate 58.9976 54.7304 56.1807 50.3023 48.1518 47.1039 60.0696 56.1335 62.6999 57.7855 61.2314 65.936 50.0409 51.8676 49.224 47.8837 50.8693 48.0695 59.2816 56.1522 62.577 48.6235 49.8722 53.28 55.931 64.6289 67.441 58.5922 67.3572 64.4315 Inosine triphosphate 1.4345 1.1568 1.2563 0.8351 0.6798 0.6236 1.4946 1.2513 1.6871 1.3609 1.5172 1.9194 0.8274 0.9314 0.785 0.6924 0.8777 0.6952 1.4731 1.2053 1.6944 0.7414 0.8429 1.0304 1.2403 1.8071 1.9379 1.3884 1.9779 1.8203 Deoxythymidine triphosphate 0.62 0.4959 0.5368 0.3494 0.2901 0.26 0.8637 0.6586 1.0463 0.7056 0.9039 1.0639 0.3139 0.3861 0.2847 0.2621 0.3307 0.2756 0.5874 0.5416 0.8664 0.3126 0.3683 0.4934 0.6766 1.1313 1.2559 0.733 1.1225 1.071 Deoxyadenosine triphosphate 0.8279 0.7796 0.8452 0.4363 0.6096 0.8096 0.9019 1.0296 0.9478 1.0327 0.0913 0.0149 0.5833 0.4924 0.8533 1.0474 0.6813 0.5078 0.7099 Octanoylcarnitine Phenolred 0.8822 0.9083 0.5791 0.6282 0.4793 0.5559 0.6565 0.5016 0.6533 0.5957 0.5692 0.5071 0.524 0.4473 0.3292 0.4283 0.6598 0.3444 0.705 0.5041 0.5083 0.7926 0.7853 0.5967 0.5856 0.5478 0.7321 0.4555 0.2847 0.2857 Taurocholic acid 0.0105 0.0103 0.0088 0.0088 0.0085 0.0088 0.0093 0.0084 0.009 0.0089 0.0086 0.0086 0.0082 0.0083 0.0077 0.008 0.009 0.0077 0.0094 0.0083 0.0088 0.0093 0.0097 0.0087 0.009 0.0086 0.0095 0.0083 0.0076 0.0075 Palmitoylcarnitine 0.0786 0.2084 0 0 0.0971 0.6777 2.0656 1.3374 0.773 2.6747 2.5743 0.7175 0.2384 0 1.8439 2.5087 1.0338 0.7898 0.1879 1.6834 1.5205 2.1687 2.3983 1.2163 0.8314 0.3113 0.1428 0 Tauro-muriocholic acid Muricholic acid Chenodeoxycholic acid Cholic acid Deoxycholic acid Anthranillic acid 0.001 0.0007 0.0021 0.0009 0.0007 Xanthurenic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Kynurenic acid Nicotinamide mononucleotide Isovalerylcarnitine Ketovaleric acid 2.3104 1.9304 2.2235 1.232 1.2084 1.0732 2.1572 1.7261 1.4814 2.5388 1.9816 2.4254 1.7896 1.2062 1.8533 1.1554 1.8987 1.3885 1.2163 1.0492 1.5114 0.7656 0.6514 0.794 0.9215 1.625 1.2625 1.3559 1.4043 1.1785 Myristoylcarnitine 0.3409 0.161 0.5084 0 0.1398 0.3748 0.7091 0.605 0.3701 0.7825 1.0613 1.1512 0.3098 0.1583 0 0.7561 0.9304 0.8282 0.4557 0.3266 0.2942 0.6849 0.5059 0.7912 0.9763 0.7469 0.5837 0.3103 0.155 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Match HMDB PubChem ChEBI KEGG METLIN SMILES Comment Galactosamine Galactosamine NA 3034366 NA NA NA NA 1 Arginine L-Arginine HMDB0000517 6322 16467 C00062 5502 N[C@@H](CCCNC(N)=N)C(O)=O 1 Canavanine Canavanine HMDB0002706 439202 405237 C00308 3238 N[C@@H](CCONC(N)=N)C(O)=O 1 Histidine L-Histidine HMDB0000177 6274 15971 C00135 21 N[C@@H](CC1=CN=CN1)C(O)=O 1 Thiamine Thiamine HMDB0000235 1130 18385 C00378 5242 CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N 1 Pyridoxamine Pyridoxamine HMDB0001431 1052 16410 C00534 238 CC1=C(O)C(CN)=C(CO)C=N1 1 Carnitine L-Carnitine HMDB0000062 10917 16347 C00318 52 C[N+](C)(C)C[C@H](O)CC([O-])=O 1 Asparagine L-Asparagine HMDB0000168 6267 17196 C00152 14 N[C@@H](CC(N)=O)C(O)=O 1 Serine Serine HMDB0062263 5951 17822 C00716 5203 N[C@@H](CO)C(O)=O 1 Cystathionine L-Cystathionine HMDB0000099 439258 17482 C02291 39 N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O 1 Glycine Glycine HMDB0000123 750 15428 C00037 20 NCC(O)=O 1 Aminobutyric acid Aminobutyric acid NA NA NA NA NA NA 1 Glutamine L-Glutamine HMDB0000641 5961 18050 C00064 5614 N[C@@H](CCC(N)=O)C(O)=O 1 Cystine L-Cystine HMDB0000192 67678 16283 C00491 5207 N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O 1 Hydroxy-proline 4-Hydroxyproline HMDB0000725 5810 18095 C01157 257 O[C@H]1CN[C@@H](C1)C(O)=O 1 Taurine Taurine HMDB0000251 1123 15891 C00245 31 NCCS(O)(=O)=O 1 Hexose D-Galactose HMDB0000143 439357 28061 C00984 134 OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O 1 Pentose Pectin HMDB0003402 441476 47954 C08348 6916 O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O 1 Citrulline Citrulline HMDB0000904 9750 16349 C00327 16 N[C@@H](CCCNC(N)=O)C(O)=O 1 Threonine L-Threonine HMDB0000167 6288 16857 C00188 32 C[C@@H](O)[C@H](N)C(O)=O 1 Homoserine L-Homoserine HMDB0000719 12647 15699 C00263 5687 N[C@@H](CCO)C(O)=O 1 Arabitol D-Arabitol HMDB0000568 94154 18333 C01904 5551 OC[C@@H](O)C(O)[C@H](O)CO 1 Xylitol Xylitol HMDB0002917 6912 17151 C00379 NA OC[C@H](O)[C@@H](O)[C@H](O)CO 1 Creatine Creatine HMDB0000064 586 16919 C00300 7 CN(CC(O)=O)C(N)=N 1 Allantoin Allantoin HMDB0000462 204 15676 C01551 89 NC(=O)NC1NC(=O)NC1=O 1 Proline L-Proline HMDB0000162 145742 17203 C00148 29 OC(=O)[C@@H]1CCCN1 1 Cytosine Cytosine HMDB0000630 597 16040 C00380 283 NC1=CC=NC(=O)N1 1 Guanidobutyric acid 4-Guanidinobutanoic acid HMDB0003464 500 15728 C01035 6938 NC(=N)NCCCC(O)=O 1 N-Acetyl galactosamine N-Acetylgalactosamine HMDB0000212 84265 40356 C01074 5222 CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O 1 Creatinine Creatinine HMDB0000562 588 16737 C00791 8 CN1CC(=O)NC1=N 1 Acetylcarnitine L-Acetylcarnitine HMDB0000201 7045767 NA C02571 5213 CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C 1 Deoxyribose Deoxyribose HMDB0003224 22833604 28816 C01801 3258 OC[C@@H]1O[C@H](O)C[C@H]1O 1 Ribonic acid gamma lactone Ribonolactone HMDB0001900 111064 74168 C02674 6380 OC[C@H]1OC(=O)[C@H](O)[C@@H]1O 1 Homocystine DL-Homocystine HMDB0000575 10010 17485 C01817 5557 NC(CCSSCCC(N)C(O)=O)C(O)=O 1 Valine L-Valine HMDB0000883 6287 16414 C00183 5842 CC(C)[C@H](N)C(O)=O 1 Glucosamine 6-phosphate Glucosamine 6-phosphate HMDB0001254 439217 15873 C00352 6111 N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O 1 Uracil Uracil HMDB0000300 1174 17568 C00106 258 O=C1NC=CC(=O)N1 1 O-Phosphorylethanolamine O-Phosphoethanolamine HMDB0000224 1015 17553 C00346 5233 NCCOP(O)(O)=O 1 Cytidine Cytidine HMDB0000089 6253 17562 C00475 3376 NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1 Propionylcarnitine Propionylcarnitine HMDB0000824 107738 28867 C03017 5787 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C 1 Hypoxanthine Hypoxanthine HMDB0000157 790 17368 C00262 83 OC1=NC=NC2=C1NC=N2 1 Methionine L-Methionine HMDB0000696 6137 16643 C00073 5664 CSCC[C@H](N)C(O)=O 1 Guanine Guanine HMDB0000132 764 16235 C00242 315 NC1=NC(=O)C2=C(N1)N=CN2 1 Deoxycytidine Deoxycytidine HMDB0000014 13711 15698 C00881 3367 NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](CO)O1 1 Xanthine Xanthine HMDB0000292 1188 17712 C00385 82 O=C1NC2=C(NC=N2)C(=O)N1 1 Isoleucine L-Isoleucine HMDB0000172 6306 17191 C00407 5193 CC[C@H](C)[C@@H](C(=O)O)N 1 Tyrosine L-Tyrosine HMDB0000158 6057 17895 C00082 34 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O 1 Uridine Uridine HMDB0000296 6029 16704 C00299 90 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O 1 Hydroxy-kynurenine Hydroxykynurenine HMDB0000732 89 1547 C02794 5700 NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O 1 AICAR AICAR HMDB0001517 65110 18406 C04677 6294 NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O 1 Leucine L-Leucine HMDB0000687 6106 15603 C00123 24 CC(C)C[C@H](N)C(O)=O 1 Methoxytryptamine 5-Methoxytryptamine HMDB0004095 1833 2089 C05659 7015 COC1=CC2=C(NC=C2CCN)C=C1 1 Pyridoxine Pyridoxine HMDB0000239 1054 16709 C00314 5245 CC1=C(O)C(CO)=C(CO)C=N1 1 Pyridoxal hydrochloride Pyridoxine HMDB0000239 1054 16709 C00314 5245 CC1=C(O)C(CO)=C(CO)C=N1 1 Deoxyuridine Deoxyuridine HMDB0000012 13712 16450 C00526 5086 OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)NC1=O 1 Thymine Thymine HMDB0000262 1135 17821 C00178 290 CC1=CNC(=O)NC1=O 1 Adenine Adenine HMDB0000034 190 16708 C00147 85 NC1=C2NC=NC2=NC=N1 1 Mevalonolactone Mevalonolactone HMDB0006024 5325923 NA NA NA C[C@]1(O)CCOC(=O)C1 1 Inosine Inosine HMDB0000195 6021 17596 C00294 84 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(O)N=CN=C12 1 Butyrylcarnitine Butyrylcarnitine HMDB0002013 439829 NA C02862 6436 CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C 1 Deoxyinosine Deoxyinosine HMDB0000071 65058 28997 C05512 3383 OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC2=O 1 Guanosine Guanosine HMDB0000133 6802 16750 C00387 87 NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 1 Deoxyguanosine Deoxyguanosine HMDB0000085 187790 17172 C00330 3395 NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1 1 Aminoadipic acid Aminoadipic acid HMDB0000510 469 37024 C00956 5496 NC(CCCC(=O)O)C(=O)O 1 Phenylalanine L-Phenylalanine HMDB0000159 6140 17295 C00079 28 N[C@@H](CC1=CC=CC=C1)C(O)=O 1 Argininosuccinic acid Argininosuccinic acid HMDB0000052 16950 15682 C03406 5115 N[C@@H](CCCNC(=N)N[C@@H](CC(O)=O)C(O)=O)C(O)=O 1 Glutamic acid L-Glutamic acid HMDB0000148 33032 16015 C00025 5174 N[C@@H](CCC(O)=O)C(O)=O 1 Aspartic Acid L-Aspartic acid HMDB0000191 5960 17053 C00049 5206 N[C@@H](CC(O)=O)C(O)=O 1 Hydroxy-glutamic acid 3-Hydroxyglutaric acid HMDB0000428 181976 NA NA 5417 OC(CC(O)=O)CC(O)=O 1 S-Adenosyl-homocysteine S-Adenosylhomocysteine HMDB0000939 439155 16680 C00021 296 N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)C(O)=O 1 Thymidine Thymidine HMDB0000273 5789 17748 C00214 3375 CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O 1 Pentahydroxyhexanoic acid NA NA NA NA NA NA NA 0 Shikimic acid Shikimic acid HMDB0003070 8742 16119 C00493 338 O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O 1 Uric acid Uric acid HMDB0000289 1175 17775 C00366 88 O=C1NC2=C(N1)C(=O)NC(=O)N2 1 Glyceric acid Glyceric acid HMDB0000139 439194 32398 C00258 280 OC[C@@H](O)C(O)=O 1 Quinic acid Quinic acid HMDB0003072 6508 17521 C00296 3329 O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O 1 Glucoheptonic acid Glucoheptonic acid NA 25588 NA NA NA NA 1 N-Acetylneuraminic acid N-Acetylneuraminic acid HMDB0000230 445063 45744 C19910 3321 [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO 1 Adenosine Adenosine HMDB0000050 60961 16335 C00212 86 NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1 1 Oxamic acid Oxamic acid NA 974 NA NA NA NA 1 Deoxyadenosine Deoxyadenosine HMDB0000101 13730 17256 C00559 3382 NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC=N1 1 Dihydroorotic acid L-Dihydroorotic acid HMDB0003349 439216 17025 C00337 6899 OC(=O)[C@@H]1CC(=O)NC(=O)N1 1 Hexose 6-phosphate Hexose 6-phosphate NA 208 NA NA NA NA 1 Dehydroshikimic acid NA NA NA NA NA NA NA 0 Lactic acid L-Lactic acid HMDB0000190 107689 422 C00186 5205 C[C@H](O)C(O)=O 1 Creatine phosphate Phosphocreatine HMDB0001511 587 17287 C02305 6288 CN(CC(O)=O)C(=N)NP(O)(O)=O 1 Tryptophan L-Tryptophan HMDB0000929 6305 16828 C00078 5879 N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O 1 Ribose 5-phosphate D-Ribose 5-phosphate HMDB0001548 440101 52742 C00117 6315 O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O 1 Phospho-Serine NA NA NA NA NA NA NA 0 Sedoheptulose-7-phosphate D-Sedoheptulose 7-phosphate HMDB0001068 92042786 133983 C05382 5980 OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O 1 gamma-Glu-Cys gamma-Glutamylcysteine HMDB0001049 123938 17515 C00669 5966 N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O 1 Hexose 1-phosphate NA NA NA NA NA NA NA 0 Xanthosine Xanthosine HMDB0000299 64959 18107 C01762 3408 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O 1 Nicotinic acid mononucleotide Nicotinic acid mononucleotide HMDB0001132 53477721 15763 C01185 6026 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)([O-])=O)[N+]1=CC=CC(C1)C(O)=O 1 N-Acetyl-glucosamine phosphate NA NA NA NA NA NA NA 0 Erythro-dihydrosphingosine NA NA NA NA NA NA NA 0 Xylulose 5-phosphate Xylulose 5-phosphate HMDB0000868 439190 16332 C00231 5829 OCC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O 1 Hydroxynicotinic acid NA NA NA NA NA NA NA 0 Orotic acid Orotic acid HMDB0000226 967 16742 C00295 318 OC(=O)C1=CC(=O)NC(=O)N1 1 Deoxyribose phosphate NA NA NA NA NA NA NA 0 Mevalonic acid Mevalonic acid HMDB0000227 449 25351 C00418 127 CC(CCO)(CC(=O)O)O 1 Cytidine monophosphate Cytidine monophosphate HMDB0000095 6131 17361 C00055 5143 NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O 1 Nicotinamide adenine dinucleotide NADH HMDB0000902 5893 44215 C00003 5858 NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O 1 Pyruvic acid Pyruvic acid HMDB0000243 1060 32816 C00022 117 CC(=O)C(=O)O 1 Aminobenzoic acid p-Aminobenzoic acid HMDB0001392 978 30753 C00568 3261 NC1=CC=C(C=C1)C(O)=O 1 5,10 Methenyl tetrahydrofolate NA NA NA NA NA NA NA 0 Deoxycytidine monophosphate dCMP HMDB0001202 13945 15918 C00239 6078 NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1 1 Dihydroxyacetone phosphate Dihydroxyacetone phosphate HMDB0001473 668 16108 C00111 6262 OCC(=O)COP(O)(O)=O 1 Uridine monophosphate Uridine 5'-monophosphate HMDB0000288 6030 16695 C00105 NA O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O 1 Dihydroxyisovalerate NA NA NA NA NA NA NA 0 Inosine monophosphate Inosinic acid HMDB0000175 8582 17202 C00130 5196 O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O 1 Deoxy-(methylthio)adenosine NA NA NA NA NA NA NA 0 Nicotinic acid Nicotinic acid HMDB0001488 938 15940 C00253 6272 OC(=O)C1=CN=CC=C1 1 Hydroxyanthranilic acid NA NA NA NA NA NA NA 0 Pantothenic acid Pantothenic acid HMDB0000210 6613 46905 C00864 NA CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 1 Adenosine monophosphate Adenosine monophosphate HMDB0000045 6083 16027 C00020 5111 NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1 1 Epicatechin Epicatechin HMDB0001871 72276 90 C09727 3420 Oc1cc(O)c2c(c1)O(c1ccc(O)c(O)c1)(O)C2 1 Guanosine cyclic monophosphate Cyclic GMP HMDB0001314 24316 16356 C00942 6152 NC1=NC2=C(N=CN2[C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)C(=O)N1 1 Ketobutyrate NA NA NA NA NA NA NA 0 Prephenic acid Prephenate HMDB0012283 363602639 84387 C00254 NA O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O 1 Riboflavin Riboflavin HMDB0000244 493570 17015 C00255 5249 CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1 1 Deoxyadenosine monophosphate Deoxyadenosine monophosphate HMDB0000905 12599 17713 C00360 3461 NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1 1 Vanillic acid Vanillic acid HMDB0000484 8468 30816 C06672 5471 COC1=C(O)C=CC(=C1)C(O)=O 1 N-Formyl-Tyrosine NA NA NA NA NA NA NA 0 Maleic acid Maleic acid HMDB0000176 444266 18300 C01384 4198 OC(=O)C=C/C(O)=O 1 Malonic acid Malonic acid HMDB0000691 867 30794 C04025 3237 O=C(O)CC(=O)O 1 Hydroxy-indoleacetic acid NA NA NA NA NA NA NA 0 Succinic acid Succinic acid HMDB0000254 1110 15741 C00042 114 O=C(O)CCC(=O)O 1 Adenosine cyclic monophosphate Cyclic AMP HMDB0000058 6076 17489 C00575 5120 [H][C@@]12COP(O)(=O)O[C@@]1([H])[C@@H](O)[C@@H](O2)N1C=NC2=C1N=CN=C2N 1 Gluthathione oxidized NA NA NA NA NA NA NA 0 N-Carbamoyl-aspartic acid NA NA NA NA NA NA NA 0 Hydroxybenzoic acid 4-Hydroxybenzoic acid HMDB0000500 135 30763 C00156 5486 OC(=O)C1=CC=C(O)C=C1 1 N-Carbamyl-glutamic acid NA NA NA NA NA NA NA 0 Isopentyl acetate Isopentyl acetate HMDB0031528 31276 31725 C12296 NA CC(C)CCOC(C)=O 1 Malic acid Malic acid HMDB0000744 525 6650 C03668 118 OC(CC(O)=O)C(O)=O 1 Citramalic acid Citramalic acid HMDB0000426 441696 15584 C00815 5415 CC(CC(=O)O)(C(=O)O)O 1 Hydroxyglutaric acid NA NA NA NA NA NA NA 0 Itaconic acid Itaconic acid HMDB0002092 811 30838 C00490 6483 C=C(CC(=O)O)C(=O)O 1 Adipic acid Adipic acid HMDB0000448 196 30832 C06104 115 C(CCC(=O)O)CC(=O)O 1 N-Acetylglutamic acid N-Acetylglutamic acid HMDB0001138 70914 17533 C00624 6031 CC(=O)N[C@@H](CCC(O)=O)C(O)=O 1 Hydroxyphenylacetic acid Ortho-Hydroxyphenylacetic acid HMDB0000669 11970 28478 C05852 5639 OC(=O)CC1=C(O)C=CC=C1 1 Uridine diphosphohexose NA NA NA NA NA NA NA 0 Methylglutaric acid Methylglutaric acid HMDB0000752 12284 68566 NA 5720 CC(CC(=O)O)CC(=O)O 1 Dimethyl Succinic acid NA NA NA NA NA NA NA 0 alpha-Ketoglutaric acid Oxoglutaric acid HMDB0000208 51 30915 C00026 5218 OC(=O)CCC(=O)C(O)=O 1 Dihydrofolate Dihydrofolic acid HMDB0001056 98792 15633 C00415 5970 NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=N2)N1 1 Dihydroxybenzoic acid NA NA NA NA NA NA NA 0 Hydroxyphenyl-pyruvic acid NA NA NA NA NA NA NA 0 Muconic acid 3-Hexenedioic acid HMDB0000393 5351896 86952 NA 5382 C(/C=C/CC(=O)O)C(=O)O 1 Pyridinedicarboxylic acid NA NA NA NA NA NA NA 0 Phosphoglyceric acid Phosphoglyceric acid NA NA NA NA NA NA 1 Fructose 1,6-biphosphate NA NA NA NA NA NA NA 0 Folinic acid Folinic acid HMDB0001562 149436 63606 C03479 6323 NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1 1 Quinolinediol NA NA NA NA NA NA NA 0 Pyridoxal 5 phosphate Pyridoxal 5'-phosphate HMDB0001491 1051 18405 C00018 6275 CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 1 Citric acid+Isocitric acid NA NA NA NA NA NA NA 0 Folic Acid Folic acid HMDB0000121 6037 27470 C00504 246 NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1 1 Hydroxyethylindole NA NA NA NA NA NA NA 0 Pyridoxic acid 4-Pyridoxic acid HMDB0000017 6723 17405 C00847 239 CC1=NC=C(CO)C(C(O)=O)=C1O 1 Phosphoenolpyruvic acid Results NA NA NA NA NA NA NA 0 cis-Aconitic acid cis-Aconitic acid HMDB0000072 643757 32805 C00417 5130 OC(=O)CC(=CC(O)=O)C(O)=O 1 Aconitic acid cis-Aconitic acid HMDB0000072 643757 32805 C00417 5130 OC(=O)CC(=CC(O)=O)C(O)=O 1 Homocitrate Homocitric acid HMDB0003518 439459 52222 C01251 6943 OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O 1 Kynurenine L-Kynurenine HMDB0000684 161166 16946 C00328 72 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O 1 Isopropylmalic acid NA NA NA NA NA NA NA 0 5 Methyl tetrahydrofolate NA NA NA NA NA NA NA 0 Indoline-2-carboxylate NA NA NA NA NA NA NA 0 Indoleacetic acid Indoleacetic acid HMDB0000197 802 16411 C00954 5211 OC(=O)CC1=CNC2=C1C=CC=C2 1 Hydroxy hippuric acid NA NA NA NA NA NA NA 0 Lipoamide Lipoamide HMDB0000962 863 17460 C00248 3372 NC(=O)CCCCC1CCSS1 1 Salicylic acid Salicylic acid HMDB0001895 338 16914 C00805 616 OC(=O)C1=CC=CC=C1O 1 Cytidine triphosphate Cytidine triphosphate HMDB0000082 6176 17677 C00063 5136 NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O 1 Deoxycytidine triphosphate dCTP HMDB0000998 65091 16311 C00458 5929 NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1 1 Flavin adenine dinucleotide FAD HMDB0001248 643975 16238 C00016 6106 CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2 1 Guanosine triphosphate Guanosine triphosphate HMDB0001273 6830 15996 C00044 6128 NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 1 Phenylpyruvic acid Phenylpyruvic acid HMDB0000205 997 30851 C00166 328 OC(=O)C(=O)CC1=CC=CC=C1 1 Uridine triphosphate Uridine triphosphate HMDB0000285 6133 15713 C00075 5277 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O 1 Deoxyuridine triphosphate Deoxyuridine triphosphate HMDB0001191 65070 17625 C00460 6069 O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O 1 Adenosine triphosphate Adenosine triphosphate HMDB0000538 5957 15422 C00002 5523 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O 1 Inosine triphosphate ITP HMDB0000189 8583 16039 C00081 5204 O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O 1 Deoxythymidine triphosphate Thymidine 5'-triphosphate HMDB0001342 64968 18077 C00459 NA CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O 1 Deoxyadenosine triphosphate Deoxyadenosine triphosphate HMDB0001532 15993 16284 C00131 6303 NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1 1 Octanoylcarnitine L-Octanoylcarnitine HMDB0000791 11953814 18102 C02838 NA CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C 1 Phenolred NA NA NA NA NA NA NA 0 Taurocholic acid Taurocholic acid HMDB0000036 6675 28865 C05122 5104 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1([C@H](CC3C2[C@@H](C[C@H]4C3(CC[C@H](C4)O)C)O)O)C 1 Palmitoylcarnitine L-Palmitoylcarnitine HMDB0000222 11953816 17490 C02990 5231 CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C 1 Tauro-muriocholic acid NA NA NA NA NA NA NA 0 Muricholic acid Muricholic acid HMDB0000865 92805 134216 NA 5826 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1 Chenodeoxycholic acid Chenodeoxycholic acid HMDB0000518 10133 16755 C02528 207 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1 Cholic acid Cholic acid HMDB0000619 221493 16359 C00695 206 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 1 Deoxycholic acid Deoxycholic acid HMDB0000626 222528 28834 C04483 265 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1 Anthranillic acid NA NA NA NA NA NA NA 0 Xanthurenic acid Xanthurenic acid HMDB0000881 5699 10072 C02470 5841 OC(=O)C1=NC2=C(O)C=CC=C2C(O)=C1 1 Kynurenic acid Kynurenic acid HMDB0000715 3845 18344 C01717 5683 OC(=O)C1=CC(=O)C2=CC=CC=C2N1 1 Nicotinamide mononucleotide Nicotinamide ribotide HMDB0000229 14180 16171 C00455 5238 NC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O 1 Isovalerylcarnitine Isovalerylcarnitine HMDB0000688 6426851 73025 NA 5657 CC(C)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C 1 Ketovaleric acid 2-Methyl-3-ketovaleric acid HMDB0000408 189028 86365 NA 5397 CCC(=O)C(C)C(O)=O 1 Myristoylcarnitine Tetradecanoylcarnitine HMDB0005066 53477791 84634 NA NA CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C 1 METABOLITES_END #END