#METABOLOMICS WORKBENCH Nagireddy_Putluri_20170523_164849 DATATRACK_ID:924 STUDY_ID:ST000614 ANALYSIS_ID:AN000943 PROJECT_ID:PR000449 VERSION 1 CREATED_ON May 31, 2017, 11:00 am #PROJECT PR:PROJECT_TITLE Tobacco-specific carcinogens induce hypermethylation, DNA adducts and DNA damage PR:PROJECT_TITLE in Bladder Cancer PR:PROJECT_SUMMARY Smoking is a major risk factor for the development of Bladder cancer (BCa); PR:PROJECT_SUMMARY however, the metabolic alterations and functional consequences associated with PR:PROJECT_SUMMARY cigarette smoke carcinogens in BCa remain poorly defined. We assessed the PR:PROJECT_SUMMARY metabolic profile in BCa and identified the key alterations in metabolism PR:PROJECT_SUMMARY associated with smoking. PR:INSTITUTE Baylor College of Medicine PR:LAST_NAME Putluri PR:FIRST_NAME Nagireddy PR:ADDRESS One Baylor Plaza, Houston, TX, 77030, USA PR:EMAIL putluri@bcm.edu PR:PHONE 713-798-3139 #STUDY ST:STUDY_TITLE Tobacco-specific carcinogens in Bladder Cancer ST:STUDY_SUMMARY Smoking induced methylation plays a critical role in the accumulation of ST:STUDY_SUMMARY methylated metabolites, DNA adducts damage and altered metabolism in BCa. These ST:STUDY_SUMMARY deregulated metabolites can be detected non-invasively and can be used as causal ST:STUDY_SUMMARY biomarkers that can predict the risk of developing BCa in smokers ST:INSTITUTE Baylor College of Medicine ST:LAST_NAME Putluri ST:FIRST_NAME Nagireddy ST:ADDRESS One Baylor Plaza ST:EMAIL putluri@bcm.edu ST:PHONE 7137983144 #SUBJECT SU:SUBJECT_TYPE Bladder Cancer Tissues SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 19367 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - 21964 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - 62e27a7e Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - cfc7fle8 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - ee79a098 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H11273-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H1135-15 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H13302-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H16586-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H1694-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H19419-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H1947-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H20182-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H2059-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H20870-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H20909-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H21750-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H22582-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H23671-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H25638-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H2574-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H25817-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H25875-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H26184-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H27622-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H27975-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H28074-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H321-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H4868-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H7959-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H8739-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - W00015-15 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - W00760-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - W101-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - W446-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - W465-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H14745-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H15082-14 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H15695-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H15923-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H16542-13 Diagonsis:Cancer | Smoking Status:Non-Smoker SUBJECT_SAMPLE_FACTORS - H16912-13 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - H17983-13 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - H18484-14 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 4856 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 8230 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 16276 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 16368 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 16763 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 18132 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 18890 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 19071 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 19627 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 19801 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 19846 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 20500 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 20636 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 21813 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 22186 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 22201 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 22233 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 07d3d7e4 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 0a15bd3c Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 0d33871d Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 0e54addb Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 1b44fdcd Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 200945e 4 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 276330f9 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 31842d51 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 4b24c7f3 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - 6394FAA2 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - a98f2fbe Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - dac57f3d Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - ddae2cee Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - H00545-15 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - H19025-13 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - H2153-14 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - H21551-14 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - H25045-13 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - H6655-14(H5347-14) Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - H8220-14(H10472-14) Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - W00853-14 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - W114-14 Diagonsis:Cancer | Smoking Status:Former Smoker SUBJECT_SAMPLE_FACTORS - H14335-13 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H16027-13 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 13742 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 14021 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 16867 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 19229 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 20957 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 21981 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 22018 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 04755f1cc Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 17F35E1F Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 1afbc5b2 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 2192252c Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 5A929F9E Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 5b47e65a Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 9AB7EADC Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 9B7DA93A Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H13329-13 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H13928 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H17407-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H17745-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H20232-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H20475-13 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H20941-13 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H21013-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H21617-13 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H21956-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H2693-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H335-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H4407-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H4545-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H6181-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H6828-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - H8541-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - W610-14 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - W768-13 Diagonsis:Cancer | Smoking Status:Current Smoker SUBJECT_SAMPLE_FACTORS - 18132-1N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 19071-1 N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 19627-1 N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 20500-1 N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 20636-1 N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 21813-N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 22186-1N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 22201-3 N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 22233-1N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - GN-5(0060539-03) Diagonsis:Normal | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - GN-8(0060808-03) Diagonsis:Normal | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 0059678-07 Diagonsis:Normal | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 0060684-07 Diagonsis:Normal | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 0061030-04 Diagonsis:Normal | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 13742-N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 19229-1N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 20957-1 N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 21981-N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 22018-1 N Diagonsis:Benign | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 0060504-10 Diagonsis:Normal | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 0060530-03 Diagonsis:Normal | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 0060960-04 Diagonsis:Normal | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 11(00601060-03) Diagonsis:Normal | Smoking Status:Smoker SUBJECT_SAMPLE_FACTORS - 19(0065349-03) Diagonsis:Normal | Smoking Status:Smoker #COLLECTION CO:COLLECTION_SUMMARY Witten-Herdecke University;The University of Texas Southwestern Medical Center; CO:COLLECTION_SUMMARY Baylor College of Medicin #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY All the tissues and urine samples used for this study were stored in -140oC. 50 SP:SAMPLEPREP_SUMMARY mg of tissue was used for the extraction. For cell lines, 3 x106 cell pellets SP:SAMPLEPREP_SUMMARY were thawed at 4 °C and subjected to three freeze-thaw cycles, freezing in SP:SAMPLEPREP_SUMMARY liquid nitrogen and thawing on ice, to rupture the cell membranes. The SP:SAMPLEPREP_SUMMARY extraction step start with 750 µL ice-cold methanol:water (4:1) containing 20 SP:SAMPLEPREP_SUMMARY µL spiked internal standards was added to each cell pellet or tissue sample. SP:SAMPLEPREP_SUMMARY Ice-cold chloroform and water was added in a 3:1 ratio for a final proportion of SP:SAMPLEPREP_SUMMARY 1:4:3:1 water:methanol:chloroform:water. The organic (methanol and chloroform) SP:SAMPLEPREP_SUMMARY and aqueous layers dried and re suspended with 50:50 methonal: water. The SP:SAMPLEPREP_SUMMARY extract was deproteinized using a 3-kDa molecular filter (Amicon Ultracel-3K SP:SAMPLEPREP_SUMMARY Membrane; Millipore Corporation, Billerica, MA) and the filtrate was dried under SP:SAMPLEPREP_SUMMARY vacuum (Genevac EZ-2plus; Gardiner, Stone Ridge, NY). Prior to mass SP:SAMPLEPREP_SUMMARY spectrometry, the dried extracts were resuspended in identical volumes of SP:SAMPLEPREP_SUMMARY injection solvent composed of 1:1 water:methanol and subjected to liquid SP:SAMPLEPREP_SUMMARY chromatography-mass spectrometry. 50 ul of urine was used for sample SP:SAMPLEPREP_SUMMARY preparation. Internal standard was spiked into raw sample. Then it was processed SP:SAMPLEPREP_SUMMARY through Amicon 3k filter. After that, 50 ul of urine sample was diluted with 450 SP:SAMPLEPREP_SUMMARY solvent ( methanol water =50:50 v/v) and subjected to LC/MS analysis. The SP:SAMPLEPREP_SUMMARY injection volume was 10 ul. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Unspecified CH:COLUMN_NAME Phenomenex Luna NH2 (150 x 2.1mm, 3um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6495 QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak intensity MS_METABOLITE_DATA_START Samples 4856 8230 13742 14021 16276 16368 16763 16867 18132 18890 19071 19229 19367 19627 19801 19846 20500 20636 20957 21813 21964 21981 22018 22186 22201 22233 04755f1cc 07d3d7e4 0a15bd3c 0d33871d 0e54addb 17F35E1F 1afbc5b2 1b44fdcd 200945e 4 2192252c 276330f9 31842d51 4b24c7f3 5A929F9E 5b47e65a 62e27a7e 6394FAA2 9AB7EADC 9B7DA93A a98f2fbe cfc7fle8 dac57f3d ddae2cee ee79a098 H00545-15 H11273-14 H1135-15 H13302-13 H13329-13 H13928 H14335-13 H14745-13 H15082-14 H15695-13 H15923-13 H16027-13 H16542-13 H16586-14 H16912-13 H1694-14 H17407-14 H17745-14 H17983-13 H18484-14 H19025-13 H19419-13 H1947-14 H20182-13 H20232-14 H20475-13 H2059-14 H20870-13 H20909-13 H20941-13 H21013-14 H2153-14 H21551-14 H21617-13 H21750-13 H21956-14 H22582-13 H23671-13 H25045-13 H25638-14 H2574-14 H25817-13 H25875-14 H26184-14 H2693-14 H27622-14 H27975-13 H28074-13 H321-14 H335-14 H4407-14 H4545-14 H4868-14 H6181-14 H6655-14(H5347-14) H6828-14 H7959-14 H8220-14(H10472-14) H8541-14 H8739-14 W00015-15 W00760-14 W00853-14 W101-14 W114-14 W446-14 W465-14 W610-14 W768-13 Factors Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Former Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Non-Smoker Diagonsis:Cancer | Smoking Status:Current Smoker Diagonsis:Cancer | Smoking Status:Current Smoker 2 Methyl glutamic acid 50659 108767 1594258 783097 708571 52253 515207 862126 106150 2187180 588561 853324 150573 482260 352282 181628 200270 667376 62571 1102847 65016 1094658 1515490 251131 317654 584841 187531 272558 566034 198855 101445 280807 57852 10909 160011 413336 307241 117434 65368 298675 47311 149410 512728 14253 347422 333058 1228290 588239 410594 538406 460276 32831 20339 68967 824772 20105 31232 127409 29958 493990 79625 27816 210262 48594 12580 1899 1185886 786596 62160 12247 86817 80571 12707 28555 570733 0 8963 13575 64182 41591 543619 76361 87345 74648 19508 544084 94660 15932 212650 54402 53923 81715 82765 82512 191357 22488 74623 21422 25088 517023 74924 59627 50925 104510 49572 27238 60834 70356 510936 85819 30283 15672 497113 17957 82836 38556 33923 347933 603736 2-Methylbutyrylcarnitine 2758621 1490552 7789339 3026763 2553828 3206402 5966174 771153 147510 4264093 976274 5424878 58111 6015078 24196898 14382769 4475670 7776546 1297374 3525637 1400 6363135 10064972 718808 1099939 49854587 53366888 473458 815509 434599 5030536 2709860 3347136 769879 1996736 2071704 3346986 1866049 5361631 818717 2141217 2151205 23951587 4871799 1598006 1589120 2508308 1438819 4200900 2035962 9552385 6640 142409 4027 26029711 5387617 70577 1425221 8327272 15981325 27340559 200022 15135455 52487 106265 9467 20873263 4165169 110853 278183 8585153 143601 139460 163229 6760113 72992 1207357 43825 96467 16399065 1596477 2665358 2097862 2716750 550796 3439978 215635 53616 11299115 46854 3270 242631 5662 19110 1798727 9552 671399 538882 67096 12911756 7457074 1036875 25492 7954169 1274120 1945580 3473376 271725 956489 4020 75849 24269 1615052 20219 5905569 48528 80862 8880927 63616127 Methyl Adenosine 3957795 28099068 1850115 11318962 13281935 8630183 128930662 8009234 1221259 20891483 2395043 21035225 141073 23675132 19876131 12707199 35048102 22109098 14319146 9506240 215830 86728364 15299688 14975427 6075395 18318778 35580319 10805041 2496375 2671206 45086114 17035540 3422070 1607490 58882547 3879712 28516449 20153663 23201593 25763953 8739201 22312466 20039315 7166035 19141280 8144651 19906379 78139311 17892302 31064932 13781093 1020 540841 390275 21551184 6775797 195717 21182692 15716603 9713177 5750942 255254 19593213 438186 796966 905917 29664714 23042770 57365 550255 6811300 106207 426726 268401 5402773 178793 289837 113554 101766 37442612 1075069 19795114 14994572 18526582 177262 8298139 130542 75876 63653424 178751 20005 146901 10046 176044 8056985 10231 2398617 342787 130159 21570287 12040727 2231463 250003 16869600 2074973 5028001 108490 1826717 10473518 68618 85744 231806 6724890 76551 52116581 88280 50704 21743210 31661030 Methyl Alanine 1410927 2705518 1232265 497228 296574 244578 1146751 1595939 786370 1075948 981967 475821 3918 792431 1569263 2513741 2124643 647800 63603 809499 7571 783287 1176030 149774 183776 1194037 497398 203410 13823 1259084 1631867 863549 637337 77972 137768 193833 363820 347661 828047 132717 594260 234994 588388 418522 205907 219694 319050 111726 362550 90018 1127442 198 3660 9552 2649227 120394 7128 2190537 731798 411778 1629882 16004 695353 7019 30628 57 395847 311056 7793 13242 1133769 21931 4418 10136 576033 728 799 21161 5648 269402 324553 317750 2897637 2644808 26555 76567 10588 3130 2125303 4170 5988 2338 912 13401 474974 687 16088 8918 5188 216853 177951 49386 1808 733829 59316 49570 10378 3986 97388 539 4613 5967 1421736 1702 560741 545 12873 526559 2626934 Amino Adipic acid 50659 108767 1594258 783097 466518 55490 284491 862126 106150 2187180 588561 853324 1508573 482260 352282 244943 200270 667376 62571 1102847 441008 1094658 1515490 251131 317654 584841 187531 272558 36285 198855 101445 280807 26778 10909 160011 255771 307241 117434 35500 298675 31023 149410 512728 4674 347422 222377 1228290 88239 410594 38406 460276 32831 20339 689967 824772 20105 312932 127409 2206 493990 73991 278316 210262 486594 10101647 10757 1185886 786596 32892 159322 89365 80571 127907 284555 63874 0 8963 135575 40845 41591 43619 44884 87345 74648 194508 44084 949660 154932 212650 544202 53923 817915 82765 82512 191357 22488 64220 44441 166339 517023 48572 59627 50925 104510 49572 27238 608434 5763 10936 81300 276238 15672 497113 179857 82836 385156 20111 213975 603736 Aminophosphovaleric acid 20110795 18118616 75091971 6410406 14149540 3562831 29504796 6609710 5267177 44875250 7304089 48725757 4958670 39215455 14216447 34714018 25059080 28864603 5837569 4712823 25081390 13569390 28010077 1622377 4470604 32600590 9095391 2017826 676682 2396442 7610610 17584587 4928697 437344 2815217 10941477 4958843 3517943 3953105 3267103 3009267 3518817 15205326 4410266 8664018 9353482 3919937 2277005 7757375 573879 5844801 245487 2384491 6849368 11490528 998065 5246445 5311072 5457177 5480238 4977234 13968069 7182007 9198273 8922128 142590 4498482 4326659 2327243 5233005 3236306 8477308 4862608 6833670 3802269 12997 700870 2499940 3297578 2943936 1115601 2048846 7952680 6033586 12721022 648551 3404003 1383865 5235555 6646375 895498 1343525 5385271 6645582 1632572 969370 5427994 7422509 5663362 5563546 2398564 2547605 1456022 4149451 859076 179471 5091760 431472 759441 654480 6011904 3276460 5391106 2544624 6768025 1108374 5057260 3857927 17623035 Aspartic acid 2390402 4662688 4768674 1965557 2756048 30944 8685543 13329041 721808 8171335 1908963 6912456 283059 3038219 4598796 4999229 5378643 3440431 1032670 4664429 2807117 2694954 5096099 58676 1291100 10766959 4037742 961451 426989 763568 3231430 5664605 6467650 101867 999956 914246 3740792 2237090 2896462 3104720 1296445 614894 12431603 1522811 676443 28691 4522403 70944 5179297 530670 5220099 80671 118929 2646893 5274354 503721 767627 4502214 907311 3112533 3838126 5694885 7554456 4192418 3525202 17697 1827715 1060369 378642 3763698 1483991 1656726 7052097 1750467 2233115 3177 122505 2757666 4273897 817181 559644 2803315 2023478 2754316 2169807 231447 1467300 2161586 2890712 5047765 652872 1784354 723106 5260054 1311058 348370 351653 5544156 3811114 3206199 814067 353405 2334180 508390 9175 180124 2260463 52859 131928 50510 1326993 1737968 3718363 3793324 1467691 615172 1475029 1725541 177973495 Butryl Carnitine 88606264 79993530 143405230 94497898 144590240 65260114 165486740 59131297 5358808 220748085 87787534 191845807 40541010 196513001 211144016 309198551 215584196 204233902 164083465 26472298 152912831 152643852 228547656 29389563 352931335 328890757 222877122 133403899 5029359 8178999 164852212 134601750 407910980 65354653 9060603 41859562 16387489 52085233 81274083 9787865 91113137 56323811 140925658 69502193 46245146 166693403 88144027 14620510 50426468 21535175 185562404 9096568 202753789 166965094 281362527 399204127 418463139 136592895 52001360 73010685 200008163 211733768 234181338 211001365 206786202 10389362 79976414 100021246 200340540 270684846 202773053 322021142 115973600 137944218 289172811 101308 21160870 151786552 80618087 224541698 32141786 60410912 62884189 175479709 208411617 30630369 434354733 184661119 81424647 117791870 4796103 111650622 8118944 259931602 40338045 23945678 407534027 195461506 242975443 104902386 187351209 23058562 34808290 53248338 39083696 100597682 118499313 2539047 100193320 4360035 48013382 187774061 45975606 59593137 213363216 27749597 747920737 95536790 339626883 Creatine 6021348 148417389 20185784 43570571 12726173 2055502 16657341 16473738 20391079 28075506 80839176 9669091 3245798 6727070 7369642 22812321 41548469 34753094 14573404 18776315 12124259 9496424 9873637 7132534 7260121 6570431 2492346 6327412 397673 19981160 12722653 17050365 28136509 936111 431102 4282058 6575783 28041408 23471496 4389501 64047731 4865560 15034578 19478533 11674109 2988098 5518855 3615212 11350960 1385469 4520523 23307 12125160 4907381 31235693 2401747 15841247 57245635 26106031 4434862 108155013 76005984 17084030 19684271 65797963 274605 20834595 6569447 6019265 4600488 26131740 48155416 4259620 9403701 22578164 34657 1429911 111734273 14540089 25225301 14062996 12305142 64610160 36013775 48755163 672224 26021812 5284034 94292467 6079779 3283132 10711914 1904958 18554219 8049936 143010 20824523 14955831 7406653 13610717 11469716 465277 1064602 33102536 1300524 514605 29745941 893207 5458950 367712 16659767 10407197 19657931 8063093 12704365 14172146 16258538 28578416 16671518 Methyl deoxyadenosine 130281 180982 102580 143163 146488 341325 1127532 236959 20478 226145 28803 356708 524 144688 477101 279825 101651 236415 128057 188774 2165 88709 169117 57031 95069 549662 426630 200206 135427 110723 496973 870018 415871 655301 191083 335081 177087 419677 1438876 449836 542371 82550 678027 284629 448525 165280 429939 139948 744195 416999 1080794 1688 4054 4804 465706 1119197 4291 382015 322316 336319 836126 1438 548697 12541 3373 3973 905919 468990 13277 9147 479817 6392 12158 11550 717108 36365 6082 7899 11630 357570 337706 371281 681572 563532 8521 169530 7349 5707 950004 4495 198 10453 72131 1663 391026 327 11091 14975 9488 206991 203815 383050 4949 141730 61147 477092 9722 130942 233626 5591 4024 3763 441730 2766 536424 8890 2341 747593 470847 D-Erythronic acid ?-lactone 212902 615156 384882 323218 63040 375751 1179630 1044247 123532 519635 179494 1114689 387705 339359 403268 437364 260475 830177 72227 424512 297740 155474 327319 384781 192510 305618 422232 52462 223258 88129 222078 659137 307458 25309 121412 68246 321705 582835 279511 707033 779856 408446 477054 190788 1995212 302588 250408 97632 583497 17832 962351 512896 269150 287404 323777 33504 251921 647578 267871 279260 508316 369249 679239 590206 451752 148421 1628312 408307 46373 577267 222319 713286 663412 235360 232780 136274 222995 1440892 296905 282864 370720 394384 307840 207250 332642 37113 243881 447603 508415 401796 199191 329154 603740 588670 483677 118091 396948 272179 381977 447578 520927 385902 50807 440713 169923 31918 491344 103352 368881 400379 645897 147291 187933 402302 612162 105651 334213 673942 1018263 Ethonalamine 194725 187556 122490 144254 72862 173380 175889 143371 35152 248989 388686 222743 192593 354038 223073 356360 196998 322100 113820 167675 166381 110581 232044 47946 104486 414437 162823 81275 45976 52320 92711 82440 80188 40124 32934 95016 202027 88116 3948 159132 81938 68811 244500 62375 140217 110180 59486 46584 68775 48709 228648 166351 58485 78679 123019 36568 93052 135831 140143 293870 225347 314808 115398 228336 201034 26571 102217 29652 25495 102507 129782 213361 63426 179666 126048 7863 8652 205028 76669 49452 273402 128148 85689 174152 103998 5488 106979 422045 208819 100724 25628 74933 203408 120528 30026 17764 7843 57163 219251 189708 62481 82006 35970 131922 244336 20115 157257 3042 20848 77054 78923 75520 78843 101590 84266 45708 238042 97894 301765 Glutathione, Reduced (GSH) 7394020 98953 28489 131276 26844686 104365 221892 97073 2505 14954 47071490 90923 9221613 605427 39494 39543549 7844741 87312 25146352 3524 14704271 1093367 6647005 173491 12607163 8690 3540243 13721251 6971 9531042 2631989 6896856 52252292 4905061 1673 51413721 268491 2285601 1239445 29446 5625783 10152510 71606 17962564 132329 56310364 37291425 303579 8083 8529906 27719698 422850 35602196 823089 257899200 69001906 318663070 21991383 1163916 2917 22858835 53743681 73074710 1022222 49267122 4694008 2473910 92945 7215328 75417683 712330 8875607 20652995 1172208 48481706 16609 6882398 975628 13172766 22472377 178658 11470906 475742 1196851 70386249 17147659 51246 14564 530990 878015 3704832 487209 4389 14807805 4937204 107649 1835151 6321714 35956344 132638 8706810 34667 99982644 8476006 6947 8753773 3911869 831284 6552639 185933 802630 27594375 114093 24489562 27578113 6031468 35956881 16505565 47952447 Glycerophosphocholine 4652600 113607640 578684 112842228 4795870 103610659 10133200 11962548 1324377 65009823 4195778 7089662 3658990 6215196 53773494 35742377 155342838 13233038 69392526 6547187 11822330 24061883 44287782 2503032 7470957 22754215 15137263 26197978 1744185 36632844 32639948 17964156 63049065 21999586 3331351 69418035 4471758 43443520 53275823 2544208 47250926 1909372 10624159 161755068 7305905 17622265 3486559 10795933 3264316 46869346 14240340 41216 26500131 197171 107289123 15380853 20029634 120506825 30702406 22764614 136967262 24013995 54381681 45462319 6935407 256893 59163154 14536070 118141085 53560969 15412407 48407708 13868443 39401942 27553391 14249 9212424 78716935 10090193 23918045 1765686 117484058 108562866 97648253 73395432 17278512 13277225 2881269 158274661 10474162 14080891 5896663 669426 103642125 14199543 2100989 80985922 17959587 42420630 4199722 7294087 536155 13831492 112947037 3396821 14928760 38810903 1705516 2954222 895992 8250583 108308621 28827329 2616920 38757384 6752461 88988504 15911065 25029344 benzi(ghi)perylene 1233309 1327928 1297319 508412 705571 1383505 1172103 292572 43844 2250724 79983 3218585 28502 2490216 3753767 3004111 1274447 6684429 444099 173218 26786 1624099 1241056 550842 605908 4800943 2109438 118739 202429 36131 2341902 1106008 2720276 96287 1479317 551002 2067232 722226 2426691 3581861 548164 636921 4075215 807378 3974246 2937171 1206634 863788 1548641 88896 1005061 721 6887 8952 3430653 46707 28815 1367380 181574 323958 474563 14092 750844 10243 79643 637 188794 1444028 3865 28160 1261975 9433 7540 10248 101144 7966 2851 1764 881 274077 58819 400921 163479 1033757 5831 13441 4592 2264 386066 8260 289 2224 1887 8509 128226 1397 18925 18383 7957 890154 1127085 547667 35057 1265964 275670 22470 17358 583797 154745 6198 9994 3043 109884 6795 1110307 1084 1328 304411 880071 Cotinine-good 4622517 3855005 20557815 15129423 26548465 20430750 14007152 8174339 2450108 58888809 6274422 45916995 98930 39173724 31881177 36265306 28120491 10493883 12702135 8358764 454616 26458197 50920365 5740803 36574813 56789549 14082637 13858394 1995766 2082885 13823474 27705379 61803804 10730661 3250854 4722511 6589139 8105074 8189781 3777788 15781870 6263894 19087657 7309219 11156742 35521899 16893098 4747226 7402406 6280462 47557530 5612 116303 258732 78138681 76666235 1065490 37370372 6187207 19619304 18092362 731593 34931165 1103606 622233 35529 9170746 21316582 183445 726172 45311902 1171943 216168 149481 45388703 52684 33609 352540 168142 11450832 953686 11685006 12109054 22288345 808992 27224179 165956 111409 19875382 305700 18482 111215 11167 497794 6906226 99220 178844 230687 303251 14574946 17401505 7499496 109560 30392490 6211004 6131386 207949 1939010 4962031 20427 157774 127959 2612834 210851 43041363 37576 1559122 26232501 26501319 para-toluidene 119240 162476 328391 107708 61148 24957 75297 90520 76459 123881 47497 89510 69 105601 83065 146555 73181 72566 28079 58877 1456 94813 184347 2121 22766 128402 31382 17721 4553 15819 42189 37439 19267 6379 3025 47127 3182 13143 2799 11751 25570 18663 30973 22479 23280 35281 25484 32478 42851 6767 45410 31 149 1067 106579 19130 61 60734 66429 44150 79408 700 95244 874 62 2 34574 40273 32 424 7323 706 186 65 30045 258 115 568 288 13167 14607 14976 79681 66061 1081 18914 1263 313 63706 484 120 361 314 521 26538 91 76 802 619 39841 18042 19576 58 4197 2832 4439 491 1384 8373 150 462 339 79516 314 34007 154 278 44925 79512 hydroxyproline 118858 277348 111729 93438 203575 100476 79264 428978 314727 138561 308381 95199 7379 85126 183469 258905 148620 146722 41976 116783 75329 8835 267921 21377 55758 130552 45848 26888 4740 198603 172419 128241 101166 5116 15767 40977 19691 53540 58735 22240 79489 15647 224012 30371 102345 109945 105618 4473 26223 3455 82192 603 55361 127266 489604 8903 29416 119911 244490 59108 478718 99030 43622 87483 368958 1023 86792 51981 171263 54094 148427 124578 36968 211219 26001 923 5042 611346 62810 29130 59167 37408 128338 258510 230736 8679 229600 62210 444483 63766 58810 21881 4344 72218 66801 2721 171417 100683 85821 25986 27901 20858 4247 25501 7155 4687 105153 1731 10682 4236 66794 27779 209986 26859 82386 14950 87515 51004 364144 4-hydroxy benzoic acid 14301940 27050519 14276743 8013472 6318578 4687701 20165588 18309258 9292353 21269923 9015953 17835286 55165 17135943 15729300 26582092 7292333 13995848 2985523 8621771 86843 15169128 22962830 2948970 3096659 21936343 1521683 2008271 592182 4231611 2739050 4602885 967633 249630 2151707 7631976 4407933 2045640 853733 4559495 2175171 2553923 4823685 1599538 6368698 6519352 2888371 2851333 8180468 644252 15625106 452 24700 124948 8095216 1783715 147770 5176512 14120599 10749404 3073229 95825 8672705 120927 63287 7292 14011077 11902091 31143 188706 3791265 38460 27226 134900 4676569 398 6547 202142 86775 1534242 2114903 17556928 11840931 13176966 50039 908962 73288 56969 18788710 105371 28919 36616 5547 35461 7378533 33569 63106 202641 118692 6319045 2112084 979239 75789 5779108 1221572 379227 119708 43970 466124 14437 107787 23121 8796697 70063 4979704 27088 32746 5559052 7738341 Imidazole 97486 94967 756960 118703 440015 339380 246754 163925 303963 432098 287283 594128 2644 544234 20898 265991 136368 440608 333829 205229 8005 58070 45512 169066 531783 218021 957292 446262 195573 799041 41497 1290891 1005664 842888 215191 233519 284139 1024096 776389 1141889 478091 1137207 519978 824607 540587 68042 183974 174121 1590093 387585 2203704 6310 5065 1341 237116 1230595 5368 67107 352851 424315 532029 3274 1133936 21221 1883 1919 1884723 816871 3603 12871 301821 9532 13503 5931 593113 575872 2169 12051 2541 920939 1111771 359334 685697 85695 12643 181896 11542 2725 1726501 32113 5503 4450 5597 8995 893315 834 2973 13159 10473 1257673 957100 1262342 3357 134919 212266 706766 19195 148033 955818 7197 16275 8671 439132 18660 813111 15616 2865 1573948 338628 anthracene 1034047 4287712 854393 2402671 1874547 394863 5306539 3084132 949704 4942676 857551 3899545 15095 3693006 1493930 2017112 1801298 2728759 1812838 1828401 28919 5435099 2983773 1254507 2548573 3891704 324034 1752999 171996 736323 417665 297736 124514 88595 761110 2251434 752975 237968 130791 1133914 263989 679880 632588 635299 1247744 1534375 809120 1097503 1743669 1016198 3419279 20 6719 19173 1147740 1344931 22554 852231 3307600 1731085 340540 19988 1794365 25540 11623 21478 3747668 1420098 311 38744 536522 10564 6759 21510 980552 19566 301 66561 18140 595644 343893 4321631 2599215 1879590 5594 3268243 36842 10984 4399147 18550 10590 6235 289 8351 1654617 9213 15414 47721 13049 2279083 813622 225153 22801 1607583 51104 508242 25404 317596 53040 5137 32473 14176 1340185 9391 950604 19617 5136 1757282 1540382 Isobutyryl Carnitine 97322212 128696534 135487537 233132860 133760831 69750258 148147841 92406586 6763972 206577971 59989556 176256793 42589193 176944342 191590299 275533868 198428029 191693069 154827306 29574659 148261988 158201076 213820174 30701020 340043965 292503855 204641906 133765709 5443628 8036209 158414309 123815529 376838839 58774813 10305173 36580936 15118112 52782475 77904410 10722947 91570111 57272556 124619542 68721184 46560254 156177702 88217600 14428799 53195593 15375659 164884960 9566536 190901799 155368523 261973707 359760012 376995137 120466616 50486406 77375816 185608483 185911986 215105045 191644701 204422412 9914864 80765279 92976222 183583564 252751687 197521785 299288593 111348509 128534595 267566960 30613 22875752 160630332 77131725 205168544 36416076 68853215 62849904 162668246 196130973 44920643 281738818 179099728 87255816 109323259 14110112 99637522 7872398 241160859 78149842 22295928 379447036 178682277 220388225 92782932 179682595 25586391 34874150 48058444 41150321 107991084 110474147 2500332 92981515 3877849 46694881 163142046 48476875 59802820 192629667 27692851 667156967 89346226 307462275 Methionine 437458 789313 1049602 329457 161704 338265 195189 414950 732971 341696 484069 259319 31774 308894 204738 720162 356740 189168 483474 449816 20546 101577 401756 311721 379513 378428 74967 53200 443533 221260 449651 201689 98500 19422 10491 169123 448365 34162 106661 34354 59142 33018 156804 90785 98794 92738 62070 7820 78382 67993 116703 2471 63433 21043 560199 60354 2234 337092 600701 160701 206476 19306 173896 18670 17502 526 92590 101453 97654 20609 160711 9658 4957 23224 114584 44423 10921 31329 64270 52701 38643 68275 791484 29240 23248 32334 38337 64794 319668 12080 68519 30025 76487 97505 127800 10563 29707 22542 13526 88093 20047 15818 21121 25277 335714 43784 12732 331125 448863 3084 11398 8764 405826 29873 79159 19527 15825 82300 211936 Methyl Guanosine 9664385 71634226 5906171 27540230 1201966 4158893 14866017 16554596 3091090 4193145 282197 4599217 22328 7652595 4032310 3143053 2449607 3154861 2089175 13985952 8272 1410729 3748509 1718173 2805693 5333933 4650030 377074 689479 192242 1470660 1859633 772903 63621 921711 1491670 6507593 4199483 1659298 1556494 5052254 9532110 6891802 3681003 2394439 2941626 3349415 668459 1772734 5912651 2262310 1220 37866 87496 1558200 135966 94341 803356 413052 4813367 8909989 115279 4089167 34408 67702 100 1317290 1766687 11619 56812 4090433 32084 21044 137647 797199 548 7698 10308 105724 746131 185128 4813329 803118 3275549 19994 794891 69703 18203 1286967 47965 42635 23101 5081 85962 201170 12489 61596 69630 78652 2816395 2917367 364248 9879 5617678 773332 159508 18177 520538 965816 4104 21927 5113 12714462 10189 1864187 4357 13346 2815319 7484010 Methylcysteine 3027493 1385900 2701519 2523074 2269337 3452692 5914637 3787320 636269 4438887 523922 3927697 32416 2681827 3896253 3149893 2811253 3946345 845738 2476808 26753 3476733 3964470 2928171 702287 3448261 3065913 637824 2518651 375668 3404532 5078378 2217079 432046 2093975 1913123 2700719 2822301 1159846 4289273 1576367 1768559 3710722 1039519 5106557 3552036 3434197 3047604 2644610 329868 3421806 31075 41538 49905 3614670 358429 39117 4180478 1010447 3286822 3111078 37092 3379824 42624 53500 33875 3868196 3591114 8568 37643 3324430 30552 31263 5678 1402558 11768 13194 26644 18841 2711763 2404695 2878677 2194656 2934050 31836 293996 42332 35601 379889 36974 6626 50577 36767 39413 2511709 16627 62770 41616 23617 3217893 1766022 2680043 6130 3563483 2298140 439383 21693 2385432 1800984 34270 26549 10469 2770451 32775 2509428 14486 14716 2478857 3559137 N-Acetylglucosamine 829586 59662 526957 814015 514142 944833 1050377 699379 117761 948026 127107 927393 930645 502248 940881 787604 843659 1055369 407564 422723 590113 73173 906367 814164 290224 829114 674568 298562 597775 84079 871934 1140153 551611 293165 749858 480428 822725 634428 418010 893051 467968 392936 986539 376635 1041146 993778 764718 1041352 583092 176959 766972 554728 850941 1133872 908617 133736 894597 1104095 180304 631894 838388 609551 788691 714839 1074874 1006608 865062 601744 767928 616224 754433 631921 569061 755691 341791 18995 336604 545754 416677 492181 634162 615496 527785 716885 476035 173194 777182 815277 674824 625395 89382 1203529 557380 740992 626131 731947 1008178 869641 492852 712718 431842 560134 692786 868943 617683 279001 298757 603972 510138 743881 496968 337255 602703 574638 462734 319741 312419 544551 648861 Ng,NG-dimethyl-L-arginine 2343340 2528537 1292663 242662 71607 973048 292671 586821 118589 488128 173881 215975 214494 501293 540870 545506 589403 40348 143405 10401 180389 1700495 457690 114036 112069 1184610 60352 63746 53970 47033 846212 381144 13860 31683 620658 108564 545147 18659 846889 35796 50644 12532 68028 104304 521661 222950 592022 777286 10267 38513 195830 222034 264661 908175 1890943 119018 434063 267435 131100 300952 114560 145917 69150 355855 1609350 544462 32893 32044 638095 673849 1506403 659421 24197 1217794 115481 2544 38963 535485 142843 38158 1185366 513024 21481 1394263 211850 83554 1251388 754399 718545 47418 30867 71243 283622 8219 112978 1266099 3099691 313820 111370 48803 17760 12990 395848 383132 2926997 3830 231701 118767 8450 26426 6259 99319 287740 6785 4733 75570 302407 44515 1352092 Cotine 47734738 6780367 23883677 12619537 25059100 31275018 52141016 17874293 11009102 46669394 10205790 56616798 224977 31871164 72424643 18703643 20021122 53787920 40656950 11584160 139602 35272561 13666539 31013391 30521882 81018479 32905038 25756827 14738816 3827414 32262470 47012949 33722518 9676789 10966429 39716092 14239791 32958044 15061437 17012113 17128481 12654221 73641967 34895034 86596373 82840598 81480322 40666696 16597814 7208813 23724415 203471 311437 701686 16383023 3384144 237333 35358126 19873021 20083535 27475211 206652 17841623 205109 405053 547938 24862188 22628646 225916 206132 37135946 191144 336052 349553 13039948 18157305 391543 196150 197220 42593221 7931792 49854311 11150980 32112345 182529 29664470 83317 364929 7352806 150007 59606 434725 304139 288976 105503167 198700 576050 206397 217858 6816545 16230524 13126727 439380 28351467 34658357 26502721 257419 32608595 32965082 305291 108258 423340 12257703 363992 16397481 179520 367672 24484644 35317056 Methyl Pyruvate 543974 908591 1078168 576657 482313 265014 645142 386651 53342 423423 30417 754354 4864 760975 1114715 374435 254015 899855 142337 323911 8240 291021 750418 73327 121123 384373 504954 71369 40530 17294 271502 382582 458236 65624 199570 631938 240914 167599 358786 237892 192191 146053 554162 124491 264887 281075 388637 186327 298134 22992 338451 1363 2352 4515 1129020 55073 94 282504 40837 736437 593555 6515 630431 5887 5031 105 348264 159047 1156 4191 468618 5375 7066 3570 269127 9990 439 3592 6989 298439 281751 178479 546854 479771 9412 44883 6789 4488 881080 4230 141 6194 1932 3761 239194 810 4669 3267 1525 579513 209922 698563 501 232210 287262 22249 5677 26480 79867 2118 2994 1394 253550 2718 305790 664 8846 253099 973125 Napthyl amine 18878 260962 133320 625302 42261 2755 142925 290275 44017 213795 135903 169603 33332 258638 337659 28719 4038 118568 47272 71646 3814 36721 629846 37989 255964 1124917 115497 131727 13415 77620 1811 88405 90661 24099 2386 187066 9604 78591 91806 108722 218785 67753 58545 61576 905201 1804 26642 21782 44943 384463 41988 44102 22258 1955 892557 86493 36867 15905 108831 115970 24380 1364 75583 2241 3259 24587 69526 66943 27306 3162 12733 2335 2331 960 65894 78 44599 6392 33376 10493 23134 8900 198382 11589 2619 35156 13734 1867 175218 24253 44633 33360 24327 24542 52407 2493 446 2745 33333 89680 31560 1659 44188 15380 1249 17100 44716 415 7700 245111 257440 3795 101056 44696 185600 22005 21160 75750 271714 P-coumaric acid 30413 308442 421474 140787 80588 15671 109424 132461 117124 190674 81856 180072 4443 157561 126762 252744 171404 133180 39291 108827 184682 139384 352810 9466 33875 252730 48807 25309 6369 26084 68360 64101 31602 10683 15750 76117 61754 23781 35804 28130 28551 32777 62912 25463 43484 72729 3370 42909 63304 14236 76130 4801 30441 138699 191338 31114 86889 95264 133804 90987 139340 96289 134438 124848 175201 1873 88683 70667 42939 74305 4307 110530 26313 96339 45075 1003 21467 129155 35358 20878 34525 20300 155844 93816 135755 20986 158495 61076 107381 63826 23229 40746 52039 87751 33183 62597 14980 113187 69983 71060 31709 22449 2714 60397 3651 7754 58509 1825 10997 23835 67091 31242 110345 39301 60350 17861 29306 79193 186113 Propeonyl Carnitine 33733828 38348795 10622572 3931966 9178436 54568010 77754042 3462002 75509 40659720 5780784 16512008 14579414 24730660 44537121 58848832 72938244 30561355 13216861 2120586 138627055 25860442 54189354 5090690 9594378 212911446 197663223 7774054 5890186 1036749 35423296 48735206 113288628 8418004 31996645 4545420 38903183 21482814 44509222 8026227 34681910 6580831 111633173 27629959 17835563 8803782 52313931 25090836 35395891 20391263 130723553 751184 122866547 81471371 239201296 96551698 115849133 47582935 22162153 169502278 150961492 93229766 184461949 45744493 47211069 48598165 33743364 23647561 93364750 87656384 99835115 87184184 212553131 391695016 48514495 48743 4543575 23421389 156289151 150783691 6738901 21529465 12556224 73126542 187964492 11407534 159518020 40610239 63614222 60706038 1229150 75490556 2323745 12011902 15100954 10026145 244876625 252284339 35543515 63419193 23526987 4975369 26452180 71008613 20596743 17244897 124381326 4359360 7652133 4697616 46044422 9912106 6854986 24850474 76377200 27087512 118595439 78877928 140174049 Methyl Guanine 4984934 8990383 652051 10773849 6974012 9260435 8308262 13989079 518406 5861365 486170 9345828 129713 5228241 967914 8316188 4411463 9831675 370633 12041751 18388 436815 646902 5289713 176423 1023252 857864 103424 5918096 255375 6730971 10123343 8138952 49203 244937 5796435 8416596 663809 374448 4621832 7641705 687993 9539356 293211 7717686 1251367 5054874 176561 13782083 51353 10971916 280911 369442 34920 2880166 338640 154132 711243 904982 6444302 4349585 573859 9457235 328656 21563 75882 7366287 10551808 160044 281823 4879148 458231 27323 181436 6189749 124418 28745 575350 225123 5000393 10157025 5712292 5991781 2589501 356048 70520 394757 46679 8736094 56458 20377 51556 506034 34584 4165294 88464 22057 42244 14586 6062046 612115 6182505 265555 7495255 5060498 89059 82884 4248557 761802 52345 267538 8335 4984463 35390 6492100 10163 248894 6713866 13990495 Methyl Cytosine 179389 50550 564966 33639 246593 93699 382065 43475 61173 72312 157387 181681 1043 421590 408404 177797 126362 123296 158620 4566 7274 9672 801938 3545 173701 468725 49165 153743 22972 9279 8163 45953 52295 24921 1135 447947 3009 35353 3642 8276 110097 102157 31496 5902 225636 89598 115821 889 49397 80247 289792 3244 71 4169 30163 203916 10093 40124 63579 381220 46956 2343 116170 1630 1501 8891 85938 621118 5909 11773 43044 1416 3731 2929 141237 529 826 860 10884 58155 71700 66684 73539 115939 10470 100487 3607 11556 16789 5393 874 4018 13729 3453 19765 18452 1432 7163 16277 78868 30364 65530 4982 9407 7254 45566 9545 19775 39056 603 7628 5721 5648 11661 186064 2336 1616 79340 105310 Phenol 1518058 2886986 1322368 595534 330612 277444 1315157 1853224 908979 1182016 873624 590641 18841 957082 1725081 2614048 2475059 709345 54280 901173 32293 860434 1242589 32462 193582 1204318 574794 214940 20395 1111657 2143928 842033 623132 95770 27446 237684 282753 481054 962616 106620 723833 272716 624675 82150 188619 222326 432343 8428 411645 108047 1117134 879 21933 42414 3134804 143820 8702 2510363 796835 534183 1974378 76267 747065 31376 141068 458 510921 321729 17314 55698 1194146 85932 19313 45973 624330 1166 4775 99253 27562 278417 328020 382156 2726759 3106162 110176 74121 44908 11338 2167357 16371 28500 12088 4589 56829 546573 2084 69589 41810 21979 220210 185636 66213 501 773885 21422 36615 40721 10056 99352 1407 17729 23895 1445639 7371 668672 2106 58817 629802 2584837 S-methyl-5-thioadenosine 27470722 242124516 95569053 179976467 180144184 8067936 372376453 203546745 2227708 367790315 25235222 355956823 154965 235585474 314500633 32466230 76163888 329081545 151906385 46504532 7750178 20695138 295603368 2060251 52540308 337714862 184942084 41755921 5511438 6742993 8464215 212444543 158093713 39475115 2087490 165742701 4576403 42985233 9070614 53213111 43315152 24581142 106760494 99995595 168982837 6387969 5394919 4662630 110771034 15302443 199251139 140335 456723 13127428 12962056 53011121 713697 162468613 25613681 145522131 133334125 11681356 159630386 4986952 2526765 114792 78224782 145413580 563605 606364 11657184 9289765 5269408 1413180 85935732 24043 151059 4916889 2850119 25844743 18894128 12657117 124703361 6052557 9739062 29190151 4992337 1200857 130333596 3612318 125937 4691953 280653 5335443 77004342 74050 1033044 11379092 3620731 49711231 19273096 5655073 670895 10452292 2463840 10881934 5213465 1348930 12760022 50064 2419272 3633778 152010319 1374271 140948717 212405 6577445 55052024 589650285 Taurine 2642895 5605226 4075246 2686240 2030557 56862 6664535 4069924 1677047 8590760 6845171 8768172 3271081 5561444 3128376 2158098 2896373 3923519 1171510 3511588 4026033 3247142 6546558 151031 1795187 4951788 3796273 1882671 468606 1365043 1537099 3202713 3445093 162161 101328 2298333 3044498 2460770 3742380 2358335 1686432 3035462 4963535 1168039 1174120 3709491 2247990 1300171 3392893 448205 10539945 91705 62268 2488559 1063226 1113224 3941524 4302988 2499288 4716148 2409668 12956627 2546630 3866562 3163259 29812 4608815 3656661 3531084 3427973 1770422 3994278 860799 1361999 5134222 23260 29585 3691514 4073019 1261633 302626 3571098 3175479 3975586 2889360 276772 1887737 1308540 3623994 6754278 387446 3023850 172012 2921227 1125011 803334 2152978 4352263 2861290 2338432 2134886 694299 2241643 5158118 648185 142709 3741289 859623 48433 764273 4684107 451339 2855385 3890925 1645131 2011596 2071779 3085142 3252125 Benzoic acid 6762284 6053892 4190614 4414733 2902056 5980153 6383532 5305210 1978386 9471191 12253023 8181587 294250 12779850 7300045 12196172 6503807 11828166 4856244 4975775 301266 3864854 7808145 1622910 2977212 14040387 5380700 2501991 1231498 1499464 3041727 3055409 2831198 939180 2738356 3081471 6397337 2602380 4959443 5258543 4355809 2533326 8279361 2774945 4966468 3935567 1986347 1594342 2641050 1436839 8050055 270318 88059 129124 5250874 1315414 136929 4626760 3653961 10050190 7448709 467589 3907576 392565 301360 65840 4258672 843904 98672 143761 4097178 299334 114308 301671 3656235 258357 15780 293962 133148 1833597 8721459 4153914 2553966 6888055 218001 385148 157121 615021 5980946 177193 81690 121650 295282 188389 1876572 121664 222114 172888 327000 6264259 1840843 2382982 62917 4512465 9411012 655935 244636 575048 754655 111981 106244 133597 2513314 133663 2917728 101034 374232 3379321 11662643 o-toluidene 2186993 2498557 2994216 1750705 407426 1162663 2268798 988710 403208 1195665 2622780 3281610 42830 3663514 602994 4761697 603898 4740014 2947602 1510074 40397 1182398 1994670 796375 2114275 3078304 4479039 477613 163233 265343 647835 663062 1082339 28631 389537 2964308 876576 839811 1514212 1256273 3443727 2585499 761508 362995 2373858 1684237 761569 174917 1254127 192194 507429 140443 21314 19348 532960 196116 35623 1386603 226720 1759026 2028424 364937 1113995 57482 15830 34677 367111 207790 5214 6611 658520 85366 34106 14138 766976 33392 9489 73007 13998 505258 3621455 336198 1229574 817849 93475 143778 96522 70072 1248352 55799 15744 23703 249921 57420 764753 14375 29489 38617 29326 1834566 823655 199179 13162 299740 2201753 185834 72088 85951 435574 29970 12070 7708 515265 98551 1228184 21331 42542 336563 1520145 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID benzi(ghi)perylene C14318 Methylcysteine Methyl Pyruvate C05644 Methyl deoxyadenosine C03795 Aminophosphovaleric acid 138644 anthracene C14315 Propeonyl Carnitine C03017 o-toluidene C14403 Phenol C00146 Ng,NG-dimethyl-L-arginine C03626 S-methyl-5-thioadenosine C00170 Methyl Cytosine C02376 Creatine C00300 Napthyl amine Glycerophosphocholine C00670 N-Acetylglucosamine C00140 Glutathione, Reduced (GSH) C00051 P-coumaric acid C00811 Cotine Cotinine-good Imidazole C01267 Methyl Adenosine C02494 Benzoic acid C00180 Methyl Alanine C02721 4-hydroxy benzoic acid C00156 hydroxyproline C19706 Methyl Guanosine C04545 para-toluidene 37825 2-Methylbutyrylcarnitine Methyl Guanine C04250 Methionine C00073 2 Methyl glutamic acid C01046 Amino Adipic acid C00956 D-Erythronic acid ?-lactone Taurine C00245 Ethonalamine C00189 Isobutyryl Carnitine Butryl Carnitine Aspartic acid C00049 METABOLITES_END #END