#METABOLOMICS WORKBENCH zys1986062186_20250809_031746 DATATRACK_ID:6262 STUDY_ID:ST004187 ANALYSIS_ID:AN006953 PROJECT_ID:PR002641 VERSION 1 CREATED_ON September 15, 2025, 11:46 pm #PROJECT PR:PROJECT_TITLE Discovery and Validation of Metabolic Biomarkers for 'Liver Qi Stagnation' and PR:PROJECT_TITLE 'Liver-Gallbladder Damp-Heat' Syndromes in Cholelithiasis: An Integrated Study PR:PROJECT_TITLE Using Non-targeted and Targeted Metabolomics PR:PROJECT_TYPE Observational study PR:PROJECT_SUMMARY In order to explore the metabolic differences between the two major traditional PR:PROJECT_SUMMARY Chinese medicine disorders related to gallstones, namely "Liver Qi Stagnation" PR:PROJECT_SUMMARY (LQS) and "Liver and Gallbladder Damp Heat" (LGDH), this study employed a PR:PROJECT_SUMMARY comprehensive metabolomics approach on serum and urine. Our aim was to identify PR:PROJECT_SUMMARY objective biomarkers in the serum and urine to achieve the differentiation of PR:PROJECT_SUMMARY the disorders and to elucidate the underlying biological basis. PR:INSTITUTE The First Affiliated Hospital of Dalian Medical University PR:LABORATORY Laboratory of Integrative Medicine PR:LAST_NAME yunshu PR:FIRST_NAME Ma PR:ADDRESS No.222 Zhongshan Road, Xigang District, Dalian City, Liaoning Province, Dalian, PR:ADDRESS Xigang District, Dalian City, Liaoning Province, 116000, China PR:EMAIL zys1986062186@163.com PR:PHONE +86-411-93635863 #STUDY ST:STUDY_TITLE Discovery and Validation of Metabolic Biomarkers for 'Liver Qi Stagnation' and ST:STUDY_TITLE 'Liver-Gallbladder Damp-Heat' Syndromes in Cholelithiasis: Blood targeted ST:STUDY_TYPE Observational study ST:STUDY_SUMMARY This study employed three targeted metabolomics methods on the blood of patients ST:STUDY_SUMMARY with gallstones of different traditional Chinese medicine syndromes. A total of ST:STUDY_SUMMARY 210 metabolites were detected. ST:INSTITUTE The First Affiliated Hospital of Dalian Medical University ST:LABORATORY Laboratory of Integrative Medicine ST:LAST_NAME Zhang ST:FIRST_NAME Yunshu ST:ADDRESS No.222 Zhongshan Road, Xigang District, Dalian City, Liaoning Province ST:EMAIL zys1986062186@163.com ST:PHONE +86-411-83635863 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 20-74 SU:GENDER Male and female SU:HUMAN_TRIAL_TYPE No-intervention SU:HUMAN_LIFESTYLE_FACTORS N/A SU:HUMAN_MEDICATIONS No-medication SU:HUMAN_PRESCRIPTION_OTC No-prescription SU:HUMAN_SMOKING_STATUS N/A SU:HUMAN_ALCOHOL_DRUG_USE N/A SU:HUMAN_NUTRITION Gneral nutrition #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 SRX1 SRX1 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX1.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX1(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX1(2).mzML SUBJECT_SAMPLE_FACTORS SRX3 SRX3 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX3.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX3(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX3(2).mzML SUBJECT_SAMPLE_FACTORS SRX4 SRX4 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX4.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX4.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX4(2).mzML SUBJECT_SAMPLE_FACTORS SRX6 SRX6 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX6.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX6.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX6(2).mzML SUBJECT_SAMPLE_FACTORS SRX8 SRX8 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX8.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX8.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX8(2).mzML SUBJECT_SAMPLE_FACTORS SRX9 SRX9 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX9.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX9.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX9(2).mzML SUBJECT_SAMPLE_FACTORS SRX11 SRX11 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX12.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX12.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX12(2).mzML SUBJECT_SAMPLE_FACTORS SRX12 SRX12 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX12.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX12.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX12(2).mzML SUBJECT_SAMPLE_FACTORS SRX15 SRX15 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX15.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX15.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX15(2).mzML SUBJECT_SAMPLE_FACTORS SRX16 SRX16 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX16.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX16.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX16(2).mzML SUBJECT_SAMPLE_FACTORS SRX17 SRX17 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX17.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX17.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX17(2).mzML SUBJECT_SAMPLE_FACTORS SRX18 SRX18 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX18.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX18.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX18(2).mzML SUBJECT_SAMPLE_FACTORS SRX20 SRX20 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX20.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX20.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX20(2).mzML SUBJECT_SAMPLE_FACTORS SRX21 SRX21 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX21.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX21.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX21(2).mzML SUBJECT_SAMPLE_FACTORS SRX22 SRX22 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX22.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX22.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX22(2).mzML SUBJECT_SAMPLE_FACTORS SRX24 SRX24 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX24.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX24.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX24(2).mzML SUBJECT_SAMPLE_FACTORS SRX25 SRX25 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX25.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX25.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX25(2).mzML SUBJECT_SAMPLE_FACTORS SRX27 SRX27 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX27.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX27.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX27(2).mzML SUBJECT_SAMPLE_FACTORS SRX28 SRX28 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX28.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX28.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX28(2).mzML SUBJECT_SAMPLE_FACTORS SRX29 SRX29 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX29.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX29.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX29(2).mzML SUBJECT_SAMPLE_FACTORS SRX30 SRX30 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX30.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX30.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX30(2).mzML SUBJECT_SAMPLE_FACTORS SRX31 SRX31 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX31.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX31.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX31(2).mzML SUBJECT_SAMPLE_FACTORS SRX32 SRX32 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX32.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX32.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX32(2).mzML SUBJECT_SAMPLE_FACTORS SRX33 SRX33 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX33.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX33.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX33(2).mzML SUBJECT_SAMPLE_FACTORS SRX34 SRX34 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX34.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX34(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX34(2).mzML SUBJECT_SAMPLE_FACTORS SRX36 SRX36 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX36.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX36.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX36(2).mzML SUBJECT_SAMPLE_FACTORS SRX37 SRX37 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX37.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX37(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX37(2).mzML SUBJECT_SAMPLE_FACTORS SRX38 SRX38 Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-SX38.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-SX38.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-SX38(2).mzML SUBJECT_SAMPLE_FACTORS QZX1 QZX1 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX1.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX1.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX1(2).mzML SUBJECT_SAMPLE_FACTORS QZX2 QZX2 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX2.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX2.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX2(2).mzML SUBJECT_SAMPLE_FACTORS QZX3 QZX3 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX3.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX3.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX3(2).mzML SUBJECT_SAMPLE_FACTORS QZX4 QZX4 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX4.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX4.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX4(2).mzML SUBJECT_SAMPLE_FACTORS QZX5 QZX5 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX5.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX5.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX5(2).mzML SUBJECT_SAMPLE_FACTORS QZX6 QZX6 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX6.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX6.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX6(2).mzML SUBJECT_SAMPLE_FACTORS QZX8 QZX8 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX8.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX8.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX8(2).mzML SUBJECT_SAMPLE_FACTORS QZX10 QZX10 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX10.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX10.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX10(2).mzML SUBJECT_SAMPLE_FACTORS QZX11 QZX11 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX11.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX11.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX11(2).mzML SUBJECT_SAMPLE_FACTORS QZX12 QZX12 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX12.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX12.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX12(2).mzML SUBJECT_SAMPLE_FACTORS QZX13 QZX13 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX13.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX13(2).mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX13(2).mzML SUBJECT_SAMPLE_FACTORS QZX14 QZX14 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX14.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX14.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX14(2).mzML SUBJECT_SAMPLE_FACTORS QZX15 QZX15 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX15.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX15.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX15(2).mzML SUBJECT_SAMPLE_FACTORS QZX16 QZX16 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX16.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX16.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX16(2).mzML SUBJECT_SAMPLE_FACTORS QZX17 QZX17 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX17.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX17.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX17(2).mzML SUBJECT_SAMPLE_FACTORS QZX18 QZX18 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX18.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX18.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX18(2).mzML SUBJECT_SAMPLE_FACTORS QZX19 QZX19 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX19.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX19.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX19(2).mzML SUBJECT_SAMPLE_FACTORS QZX20 QZX20 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX20.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX20.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX20(2).mzML SUBJECT_SAMPLE_FACTORS QZX21 QZX21 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX21.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX21.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX21(2).mzML SUBJECT_SAMPLE_FACTORS QZX22 QZX22 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX22.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX22.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX22(2).mzML SUBJECT_SAMPLE_FACTORS QZX23 QZX23 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX23.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX23(2).mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX23(2).mzML SUBJECT_SAMPLE_FACTORS QZX24 QZX24 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX24.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX24.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX24(2).mzML SUBJECT_SAMPLE_FACTORS QZX25 QZX25 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX25.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX25.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX25(2).mzML SUBJECT_SAMPLE_FACTORS QZX26 QZX26 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX26.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX26.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX26(2).mzML SUBJECT_SAMPLE_FACTORS QZX27 QZX27 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX27.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX27(2).mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX27(2).mzML SUBJECT_SAMPLE_FACTORS QZX28 QZX28 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX28.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX28(2).mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX28(2).mzML SUBJECT_SAMPLE_FACTORS QZX29 QZX29 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX29.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX29.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX29(2).mzML SUBJECT_SAMPLE_FACTORS QZX30 QZX30 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX30.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX30.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX30(2).mzML SUBJECT_SAMPLE_FACTORS QZX31 QZX31 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX31.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX31.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX31(2).mzML SUBJECT_SAMPLE_FACTORS QZX33 QZX33 Sample source:Blood | Factor:Liver Depression and Qi Stagnation RAW_FILE_NAME=DataM1-DSZ-SSY-20230518-QX33.mzML; RAW_FILE_NAME=DataM2-DSZ-SSY-20230511-QX33.mzML; RAW_FILE_NAME=DataM4-DSZ-SSY-20230506-QX33(2).mzML SUBJECT_SAMPLE_FACTORS DZX1 DZX1 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX1.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX1.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX1(2).mzML SUBJECT_SAMPLE_FACTORS DZX2 DZX2 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX2.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX2.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX2(2).mzML SUBJECT_SAMPLE_FACTORS DZX3 DZX3 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX3.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX3.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX3(2).mzML SUBJECT_SAMPLE_FACTORS DZX4 DZX4 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX4.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX4.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX4(2).mzML SUBJECT_SAMPLE_FACTORS DZX5 DZX5 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX5.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX5.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX5(2).mzML SUBJECT_SAMPLE_FACTORS DZX6 DZX6 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX6.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX6.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX6(2).mzML SUBJECT_SAMPLE_FACTORS DZX7 DZX7 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX7.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX7.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX7(2).mzML SUBJECT_SAMPLE_FACTORS DZX8 DZX8 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX8.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX8.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX8(2).mzML SUBJECT_SAMPLE_FACTORS DZX9 DZX9 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX9.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX9.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX9(2).mzML SUBJECT_SAMPLE_FACTORS DZX10 DZX10 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX10.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX10.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX10(2).mzML SUBJECT_SAMPLE_FACTORS DZX11 DZX11 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX11.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX11.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX11(2).mzML SUBJECT_SAMPLE_FACTORS DZX12 DZX12 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX12.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX12(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX12(2).mzML SUBJECT_SAMPLE_FACTORS DZX13 DZX13 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX13.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX13.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX13(2).mzML SUBJECT_SAMPLE_FACTORS DZX15 DZX15 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX15.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX15.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX15(2).mzML SUBJECT_SAMPLE_FACTORS DZX16 DZX16 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX16.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX16.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX16(2).mzML SUBJECT_SAMPLE_FACTORS DZX17 DZX17 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX17.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX17.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX17(2).mzML SUBJECT_SAMPLE_FACTORS DZX18 DZX18 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX18.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX18.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX18(2).mzML SUBJECT_SAMPLE_FACTORS DZX19 DZX19 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX19.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX19.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX19(2).mzML SUBJECT_SAMPLE_FACTORS DZX20 DZX20 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX20.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX20.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX20(2).mzML SUBJECT_SAMPLE_FACTORS DZX21 DZX21 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX21.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX21(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX21(2).mzML SUBJECT_SAMPLE_FACTORS DZX22 DZX22 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX22.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX22.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX22(2).mzML SUBJECT_SAMPLE_FACTORS DZX23 DZX23 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX23.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX23.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX23(2).mzML SUBJECT_SAMPLE_FACTORS DZX24 DZX24 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX24.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX24(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX24(2).mzML SUBJECT_SAMPLE_FACTORS DZX25 DZX25 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX25.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX25(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX25(2).mzML SUBJECT_SAMPLE_FACTORS DZX26 DZX26 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX26.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX26.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX26(2).mzML SUBJECT_SAMPLE_FACTORS DZX27 DZX27 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX27.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX27.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX27(2).mzML SUBJECT_SAMPLE_FACTORS DZX28 DZX28 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX28.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX28.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX28(2).mzML SUBJECT_SAMPLE_FACTORS DZX29 DZX29 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX29.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX29(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX29(2).mzML SUBJECT_SAMPLE_FACTORS DZX31 DZX31 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX31.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX31(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX31(2).mzML SUBJECT_SAMPLE_FACTORS DZX32 DZX32 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX32.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX32.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX32(2).mzML SUBJECT_SAMPLE_FACTORS DZX33 DZX33 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX33.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX33.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX33(2).mzML SUBJECT_SAMPLE_FACTORS DZX34 DZX34 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX34.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX34.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX34(2).mzML SUBJECT_SAMPLE_FACTORS DZX35 DZX35 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-DX35.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-DX35.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-DX35(2).mzML SUBJECT_SAMPLE_FACTORS QC1 QC1 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-QC-1.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-QC1(2).mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-QC-1(2).mzML SUBJECT_SAMPLE_FACTORS QC2 QC2 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-QC-2.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-QC2.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-QC-2(2).mzML SUBJECT_SAMPLE_FACTORS QC3 QC3 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-QC-3.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-QC3.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-QC-3(2).mzML SUBJECT_SAMPLE_FACTORS QC4 QC4 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-QC-4.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-QC4.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-QC-4(2).mzML SUBJECT_SAMPLE_FACTORS QC5 QC5 Sample source:Blood | Factor:Healthy RAW_FILE_NAME=M1/DataM1-DSZ-SSY-20230518-QC-5.mzML; RAW_FILE_NAME=M2/DataM2-DSZ-SSY-20230511-QC5.mzML; RAW_FILE_NAME=M4/DataM4-DSZ-SSY-20230506-QC-5(2).mzML #COLLECTION CO:COLLECTION_SUMMARY In this study, 91 participants were recruited, comprising 33 healthy controls CO:COLLECTION_SUMMARY (HC), 30 cholelithiasis patients with LQS syndrome, and 28 with LGDH syndrome. CO:COLLECTION_SUMMARY Serum and urine samples were analyzed using a two-pronged strategy. CO:SAMPLE_TYPE Blood (serum) CO:COLLECTION_METHOD Fasting blood samples were collected in the additive-free sterile glass and CO:COLLECTION_METHOD stand at room temprature for 1h. Then, serum samples were obtained by CO:COLLECTION_METHOD centrifugation at 3500rpm under 4 ℃ for 15min and dispensed into ep tubes, CO:COLLECTION_METHOD storing at -80 ℃ until analysis. CO:COLLECTION_LOCATION The First Affiliated Hospital of Dalian Medical University CO:COLLECTION_FREQUENCY Once CO:COLLECTION_DURATION July 2022 to November 2022 CO:VOLUMEORAMOUNT_COLLECTED 1ml CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY No treatment was involved in this study. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were prepared by three seperate protocols. Among them, the first one was SP:SAMPLEPREP_SUMMARY for amine acids and nucleosides, the second one was for bile acids and fatty SP:SAMPLEPREP_SUMMARY acids, the third was for bacteria-derived metabolites, Details are shown in the SP:SAMPLEPREP_SUMMARY uploaded file. SP:PROCESSING_STORAGE_CONDITIONS Room temperature #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Amine acids and nucleosides were separated on an Acquity UPLC BEH Amide column CH:CHROMATOGRAPHY_SUMMARY (1.7 μm, 2.1mm × 100 mm, Waters). The mobile phase was consisting of CH:CHROMATOGRAPHY_SUMMARY acetonitrile-water solution (9:1) as phase A, and acetonitrile-water solution CH:CHROMATOGRAPHY_SUMMARY (5:5) as phase B with 10 mM ammonium formate and 1% formic acid as additives in CH:CHROMATOGRAPHY_SUMMARY both phases. The binary gradient condition was set as follows: 0-0.5 min at 0% CH:CHROMATOGRAPHY_SUMMARY B, 0.5-12.0 min from 0 to 40%, 12.0-15.0 min from 40% to 70%, 15.0-16.0 min at CH:CHROMATOGRAPHY_SUMMARY 70%, 16.0-17.0 min from 70% to 0%B with additional 3 min for re-equilibration. CH:CHROMATOGRAPHY_SUMMARY The column was kept at 50 °C and the total flow rate was set at 0.3 mL/min. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Shimadzu 20AD CH:COLUMN_NAME Waters ACQUITY UPLC BEH Amide (100 x 2.1mm,1.7um) CH:SOLVENT_A 90% acetonitrile/10% water; 10 mM ammonium formate; 0.1% formic acid CH:SOLVENT_B 50% acetonitrile/50% water; 10 mM ammonium formate; 0.1% formic acid CH:FLOW_GRADIENT 0-0.5 min at 0% B, 0.5-12.0 min from 0 to 40%B, 12.0-15.0 min from 40% to 70%B, CH:FLOW_GRADIENT 15.0-16.0 min at 70%B, 16.0-17.0 min from 70% to 0%B with additional 3 min for CH:FLOW_GRADIENT re-equilibration. CH:FLOW_RATE 0.3 mL/min CH:COLUMN_TEMPERATURE 50 CH:METHODS_ID M1 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Ten levels of working solutions were generated through serial dilution from the MS:MS_COMMENTS mixed stock solutions and prepared for calibration.The metabolites were ionized MS:MS_COMMENTS by a TurboVTM heated electrospray ionization source and scheduled MRM was MS:MS_COMMENTS conducted in both positive and negative modes. Polarity switching (for MRM) was MS:MS_COMMENTS used and detail information for instrument setting parameters was shown in the MS:MS_COMMENTS uploaded file. The optimal parameters of mass spectrometer were as follows: MS:MS_COMMENTS curtain gas, 35 psi; ion source gas 1, 50 psi; ion source gas 2, 50 psi; CE in MS:MS_COMMENTS negative mode, -4.5 kV; CE in positive mode, 5.5kV; ion source temperature 550 MS:MS_COMMENTS ℃. The mass chromatogram peaks of metabolites were extracted and integrated MS:MS_COMMENTS using the in-house software OS (AB Sciex, Singapore). Each peak was MS:MS_COMMENTS automatically identified based on the retention time and MRM parameters of MS:MS_COMMENTS standards, with an overall afterward manual check. And the quantitative results MS:MS_COMMENTS for each metabolite were calculated by correcting with isotopically labelled MS:MS_COMMENTS internal standards as well as utilizing the standard curve for each analyte. The MS:MS_COMMENTS wiff file provided includes all the samples in the batch. The sample names and MS:MS_COMMENTS sample ID are consistent. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS ng/mL MS_METABOLITE_DATA_START Samples SRX1 SRX3 SRX4 SRX6 SRX8 SRX9 SRX11 SRX12 SRX15 SRX16 SRX17 SRX18 SRX20 SRX21 SRX22 SRX24 SRX25 SRX27 SRX28 SRX29 SRX30 SRX31 SRX32 SRX33 SRX34 SRX36 SRX37 SRX38 QZX1 QZX2 QZX3 QZX4 QZX5 QZX6 QZX8 QZX10 QZX11 QZX12 QZX13 QZX14 QZX15 QZX16 QZX17 QZX18 QZX19 QZX20 QZX21 QZX22 QZX23 QZX24 QZX25 QZX26 QZX27 QZX28 QZX29 QZX30 QZX31 QZX33 DZX1 DZX2 DZX3 DZX4 DZX5 DZX6 DZX7 DZX8 DZX9 DZX10 DZX11 DZX12 DZX13 DZX15 DZX16 DZX17 DZX18 DZX19 DZX20 DZX21 DZX22 DZX23 DZX24 DZX25 DZX26 DZX27 DZX28 DZX29 DZX31 DZX32 DZX33 DZX34 DZX35 QC1 QC2 QC3 QC4 QC5 Factors Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver-Gallbladder Damp-Heat Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Liver Depression and Qi Stagnation Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Sample source:Blood | Factor:Healthy Niacinamide 173.8195774 87.91142507 44.59909057 61.53487129 42.70781973 50.52280219 16.40065584 132.4033549 40.46917675 53.86554379 56.00218659 53.59534805 116.5656968 92.62203774 77.5317643 46.61040535 16.60766293 87.65512082 110.268196 27.79855143 26.11822668 89.93122906 84.45390301 72.96502169 78.24207376 19.35324951 33.38853629 84.41774889 30.96641452 43.51449817 96.62047535 65.71906032 63.59229112 105.7733445 43.84678689 129.2895885 43.93521134 57.08999556 103.8824932 134.898236 29.28610134 67.83473831 11.13212806 56.14247511 76.77323895 93.72953226 18.08848494 30.9640709 53.28355227 18.66253195 155.025376 33.3137535 31.48177082 61.10880942 99.49865442 100.8134109 36.71206921 9.867201985 69.66316796 56.79822912 42.33363032 61.40369889 104.466566 72.76714307 161.3753588 78.56609488 55.84467986 57.74702687 63.09126422 91.91746083 34.74472479 143.4999266 95.02135669 42.23248352 156.2648326 57.44002046 34.03713155 84.73542862 153.245586 31.67272137 27.69820834 56.12367691 38.92240475 53.28720005 56.60213587 65.68932781 27.95392967 60.84517003 153.498668 170.4496435 144.7065738 80.0169934 67.82309267 99.51517958 82.48131365 84.37652054 Ornithine 7168.405607 5016.288524 5277.074776 2785.071583 5271.337776 6270.772684 3580.483326 6218.931363 6832.44751 7315.291604 5854.929065 5130.846138 6118.898408 6114.152739 4620.187657 4738.08159 4190.148455 10247.87228 7674.987229 5416.63497 6138.566444 6731.527106 5214.539405 4859.405984 5924.85665 10634.4898 5078.898473 5165.985914 6339.384499 4152.71274 4035.060436 4796.680169 4437.627514 12476.18668 6693.944924 4191.228191 12245.00536 4448.236126 7552.905554 5055.768817 7341.996839 4628.996915 4811.203596 4921.288627 8248.57012 6224.740794 7202.12872 11129.86647 5053.723866 6247.017688 5553.336443 3587.771607 6502.795031 4933.472738 6582.146389 5034.571413 8494.014096 4494.379277 6684.961266 8178.552424 4725.292512 5200.835899 4050.633551 7022.427392 7568.393614 9029.413127 6443.081197 9208.980662 5564.567055 8624.103249 5571.681113 9864.166511 8438.979216 6660.489504 9439.083066 5669.294837 5616.037064 7787.809143 7404.580735 5302.824916 8402.408767 7017.786092 7178.257542 5177.615805 5884.174972 8325.902461 7619.373987 8467.822118 8175.991293 5335.377053 7467.791981 5882.306387 5705.998701 7509.861667 6143.01185 6627.18858 Pantothenic acid 73.71215073 54.30201828 36.65396716 90.08507166 87.7009588 33.48043335 37.42793197 38.29946349 69.68795219 27.19814589 49.75396077 58.52189413 27.4312521 52.50908324 55.29197885 21.50668962 28.33138907 36.37308452 114.5553897 115.3515008 85.85521071 78.60952574 78.52817065 45.24127896 40.21034372 78.76020721 61.7877816 29.08130438 32.56662878 79.95936368 17.76648426 46.84492508 28.78330686 28.21984587 62.01078169 37.63658011 44.73126953 16.19073846 45.78775849 37.83763659 36.52101939 33.22646374 36.98431649 40.71399013 26.3989291 34.17765734 21.28860937 33.03250666 45.63984407 34.65194156 38.66739446 20.45047688 28.47635236 53.2099895 49.44807783 64.34220084 128.0140643 29.30644686 22.81663005 32.91364253 24.90695453 26.50945722 33.89186973 81.39006939 46.32905651 43.62081372 36.89329454 26.33057274 34.99236523 47.15323006 37.68908692 33.83925493 15.34566507 38.63001456 66.76244269 35.18563132 29.83837316 37.64769044 40.49102533 45.70704719 60.57650361 58.04028036 37.28411738 35.12535098 27.09658147 31.37634397 45.86716005 18.56190426 34.24521547 32.11098066 28.49572196 41.23727391 40.34878222 46.37002555 50.2298546 67.22957451 Phenylacetylglutamine 252.8863712 54.64490386 3827.187303 843.7606949 1454.803934 54.37752793 344.4873603 1773.263482 321.3863204 72.45837939 1925.300081 2030.244018 354.5016651 416.3601251 757.0612486 2069.567474 458.6586687 3142.580536 208.7128778 1270.449913 1552.087459 250.8569329 410.8112963 109.2749589 347.4601112 109.7706504 1514.934933 764.4085342 1994.506614 1484.617673 715.5903081 2468.809765 248.9696211 509.8002054 4139.855212 505.9831793 351.5192831 206.9649277 833.4959034 118.7646209 1076.705153 533.989716 894.9139417 431.7239188 397.9513164 1170.166662 132.7606385 2025.49294 156.4176437 174.2438962 472.5960603 119.2559753 387.8754411 682.6036657 110.5264972 846.8718115 397.4992532 195.3790416 296.0691179 257.502151 535.0854517 87.44115824 94.27659736 272.0783851 241.9870846 271.1732332 40.04454449 404.7748271 334.3899835 100.3928296 458.0030543 296.9597163 647.5142526 84.91887589 262.5671728 306.810394 227.4404699 544.1903619 638.9605516 506.084546 992.9900422 862.4277098 760.0108908 231.7149311 244.6961424 75.64892406 450.8853827 89.68404416 303.2000414 252.6456055 233.842599 700.7532059 687.3196621 716.3098281 670.3034439 682.6980891 Phenylalanine 22871.06702 20990.50818 16488.47566 17360.95563 23608.32999 18785.59733 14082.84728 16518.48113 15812.84371 16089.64535 20767.89338 18837.59382 15703.89758 16153.92515 22214.62797 22001.43578 16820.04477 12550.03691 25522.79607 21277.87877 13073.27186 14893.60397 25146.22783 17688.05196 13512.09468 27025.09662 23984.52987 18889.27243 17636.64809 17378.68673 11558.99602 34402.78129 15037.91186 15454.48446 19525.31703 17172.67754 14939.69694 11944.20583 11935.54262 12792.05776 34927.66761 12529.41764 20218.9982 14078.63589 17966.56963 14551.11365 10334.46344 15166.10545 25267.22153 20692.34019 14485.23137 20754.89638 13827.87929 21489.07864 18045.28463 18318.13798 17385.22674 25281.42969 14534.9994 14763.48893 18534.46606 11030.27727 15904.40663 11189.38158 22395.04401 20813.87691 10427.60623 14716.3572 21069.92801 20002.95633 13438.41225 17761.62396 12932.86809 20229.91684 20253.44586 15399.44901 11785.9738 16074.8657 15965.55129 19216.90858 21189.1319 16343.69766 16436.28012 22627.46476 24086.11457 18817.82601 15110.73741 14852.59355 18028.41124 15057.09551 19587.77 21978.35799 20396.71272 19328.21719 19510.60037 17855.36149 Pipecolic acid 280.41341 170.1800795 553.1381371 234.9506379 304.2835108 207.3074443 239.2931362 515.6696388 331.6139101 221.5941534 476.565264 634.3976537 335.471834 239.9198292 241.8400096 85.30134396 104.0767139 263.2330946 296.2468252 212.6257708 201.6710348 167.3292233 203.6251751 202.5060361 260.566047 967.4581368 460.8710757 384.1641287 271.1498497 213.9453019 92.20977172 315.9165011 286.1971807 139.9999402 273.1343066 161.5874657 269.8917389 189.4641618 137.0705669 718.5984506 119.0002794 327.4792113 148.5938746 382.6956128 506.0556271 424.5874682 242.9694225 337.5711254 377.3236113 382.6956128 143.9161855 292.4186647 266.632666 105.1508648 281.1005881 99.16203389 233.0404925 174.1513123 150.3113739 664.3714048 268.3961039 172.0808687 257.4527615 395.8777414 137.1951565 251.0580279 149.740573 235.4418372 251.0580279 297.1731712 210.5984821 470.5681403 338.3605757 535.8227651 262.8913867 506.1152926 152.4546532 136.5661911 602.9448097 288.633307 1233.074994 497.2523563 458.3218422 996.9205926 1312.207463 310.4973728 288.7918638 510.4987498 751.1198888 134.8160496 207.7536088 290.4951319 265.749924 359.117019 295.349118 398.9364416 3-Aminobutanoic acid 295.4199753 448.1716941 1941.818455 99.54835962 215.5202311 563.6833249 174.6907578 1013.318848 369.1784479 912.9737933 1898.558777 593.3023482 218.0098108 1289.459467 1221.181748 318.8781886 505.7586462 1331.447095 768.3233608 3034.973728 393.4674546 566.4063972 653.0429679 534.0239232 466.678971 105.828461 1851.417262 121.2990767 1535.388227 2803.760934 198.8494394 1887.144228 92.88594015 640.3531922 548.3098412 395.414344 1773.986499 325.125543 144.4310372 906.3316995 724.7490929 1458.515843 261.8440988 489.6648441 512.7128122 235.022653 526.8629806 1180.859719 501.4006531 820.6446983 271.1326835 218.1577251 531.1957038 728.5186543 285.1736072 160.0133237 675.8860162 924.303248 326.9961277 331.4505526 206.5489002 21.42013644 252.9559936 545.9611665 713.7616895 145.0364893 71.75440937 587.8663576 615.7122295 191.8262385 637.78317 275.2624534 165.7060726 415.7901836 594.5227923 185.5753696 344.5325556 338.2106711 548.306038 522.4614123 667.9394579 369.4240062 774.7323053 272.5859321 179.9867455 845.4046254 120.1902385 339.1261762 410.7200636 157.6991368 713.2056007 638.8274787 625.4465666 782.3230467 664.5373031 562.3740727 Pseudouridine 2033.984372 1373.95051 2406.526151 2221.518031 2052.50545 933.7343986 1535.8172 1409.107855 1249.246271 1416.796976 1502.167604 2470.212183 1222.961081 1500.172383 2289.764169 1025.360009 1286.854135 2035.769653 1535.287399 2748.235972 1149.302829 1324.933125 1183.267416 1257.426047 1170.896268 1323.143192 1794.326355 1223.488093 1816.250657 3596.654898 960.4534023 2033.752959 1249.468721 1194.00743 3302.445435 961.2482592 1566.107683 743.7440171 1348.378379 1051.240093 1597.42865 1631.663829 907.5947578 1779.094363 1599.247163 1215.763283 876.3785012 1697.415978 1140.70017 1461.712966 1173.195621 823.8133327 1356.729297 1116.059958 1063.359725 1596.878918 2130.310493 1386.914628 1061.224617 1069.053302 1061.887737 773.8689198 725.7268137 1212.236382 1047.176916 1269.451495 1867.739976 1516.507981 1032.464211 1131.624053 1155.808295 1261.717038 1295.86783 931.1961371 1315.170038 1614.617877 1132.168904 1261.361311 1211.127913 1023.145021 1881.673809 1087.943842 1078.920118 1683.161552 1040.468311 1170.727139 1285.095556 980.4034406 1154.761688 834.2837929 1076.9804 1397.123934 1179.597765 1486.050517 1393.099661 1259.100112 S-Adenosylhomocysteine 35.85920739 7.99964325 18.91878309 6.685393618 27.31469363 24.40242726 7.430548532 17.5648481 13.55040976 9.433457238 12.25824269 32.9109884 8.452613846 21.60301949 40.07551878 14.0254018 13.55803325 25.13140022 34.99406799 71.9060502 10.18011684 13.80448551 12.77992694 19.79253835 20.32157572 13.3147024 31.81317563 12.00251017 22.48733616 73.17837989 6.679322321 20.37564427 10.35284395 9.579617195 33.16728003 4.541082765 28.48324433 3.350334227 10.49865265 14.62173033 24.35177574 12.07221101 8.580016187 18.47781465 9.07758113 8.479001303 13.08397187 14.2551807 13.35163656 19.37165083 13.36677346 9.390961221 3.432312371 15.42607087 15.97862752 11.00432343 23.13089465 9.676061553 6.178254715 6.805854131 3.810658064 8.455112793 11.66514561 18.42697809 17.55983233 19.54202183 9.16455141 19.03314596 11.28252508 16.26977564 10.26537465 29.36355393 10.35318025 38.6711469 29.5715086 10.37761214 11.04683084 11.40349026 24.23905279 5.873066494 21.57095077 11.26157774 8.393846802 10.41966396 4.548834513 11.17954533 3.456271039 5.864629754 9.226379691 15.02134756 14.34288493 22.14452339 20.92582012 19.02874629 29.42809852 22.04463226 Serine 16526.4844 15628.11651 10452.7126 17968.62973 13906.23275 15438.24859 12639.65183 17982.11705 13782.60121 19332.12993 14596.64887 18081.45769 16677.52711 15473.76343 20751.23859 21861.73786 13747.2401 14522.68163 18399.25789 11014.10709 12567.13138 13449.92971 18389.24808 19838.80929 11865.42045 24303.04084 12619.40631 18580.44836 15212.35493 14573.46261 13060.6054 15405.99746 12821.47836 12268.19301 15583.78545 20105.55594 13784.10771 14354.76153 20281.98183 9566.989607 7623.185339 11197.47234 14293.35742 19920.12762 18770.65868 24320.68422 21525.20726 13000.21662 17762.37716 15850.46848 16268.2131 10845.39167 12334.62548 22099.28139 16416.34599 13513.62759 11547.69106 16006.86902 20773.65402 17707.3614 13774.30446 15285.53261 12892.30991 8524.713984 14630.78445 19464.76916 11352.80799 13088.91553 20564.48396 14972.80616 13822.65783 13509.56944 15319.23595 19297.74294 17964.75988 19575.88076 14422.56755 23710.17044 14296.69732 13728.33946 18152.44276 19307.33968 9961.675745 17485.78902 11845.30396 19566.46643 15057.1244 21810.12032 18206.76989 18476.74652 14697.91176 20019.6318 18762.91554 18919.95271 21390.38016 15189.61702 Serotonin 127.1440792 156.111992 115.5394695 218.1444675 80.51649043 26.76727539 108.6687922 239.4099143 104.7155471 239.6881552 33.51626413 218.1444675 588.2020988 173.2526391 169.3049468 160.3537803 236.4916299 544.4750817 121.0648125 88.00558651 88.54944376 294.2603359 360.2980865 398.1238018 309.3916978 238.7255517 415.1212168 512.5077547 223.3764541 133.4943596 207.1577175 139.674037 307.4745727 189.7502867 99.32871147 291.1928068 211.8370039 213.8085261 168.2797627 0.358469373 157.4916458 215.0745611 175.2359382 161.2795755 171.4603875 200.3604562 230.9693196 156.4249426 261.5151748 367.866511 209.1976661 150.6497411 245.6449474 207.5135741 90.03366679 168.5889219 35.08010488 7.368024763 251.2404307 444.271675 515.9660815 215.9485825 420.2610383 627.4584948 1145.665791 203.6207188 300.5148293 353.5975867 214.2640061 311.5595902 219.024256 203.3853248 289.48568 248.6113322 334.7794899 169.4865392 220.9419734 220.9735633 257.5016873 379.9009477 196.4917803 26.14910838 451.8059858 293.4745019 331.8286643 611.2005005 165.0978256 328.9766158 269.6601294 301.9173065 178.2484973 233.4835527 239.3028688 327.0509771 221.5753474 177.4891046 Symmetric dimethylarginine 913.7881591 660.5291314 1292.663056 1196.794881 664.3309978 321.8060512 657.6330745 851.8981579 820.4227887 518.7867935 683.8317626 812.1640298 469.8701531 791.0021202 1024.303109 747.1420337 507.0436698 1176.791811 937.6177613 1567.495212 430.3578 585.0303087 581.9211754 533.7160873 484.3469533 533.660322 1333.195132 543.176764 713.75501 1755.358132 581.2111267 1216.434442 693.6479941 624.5703419 1780.693292 746.6979766 838.8032585 437.4619106 417.4033473 485.2852598 878.7568284 931.0614282 669.0790741 732.2858459 827.6679046 880.1013692 889.8756925 810.0151253 1053.330097 732.2858459 378.2369964 436.8134399 713.299501 569.8583326 424.8893263 542.1824735 1425.662608 1143.797073 386.1568037 325.8303796 576.8698824 476.5700126 529.3253354 454.6741597 411.1161517 925.8796387 512.1851542 416.4640287 849.8186864 618.0042412 611.2078983 407.1095393 330.430418 761.5111156 663.5831786 779.265891 405.3145951 443.9260303 379.8988907 599.2428989 874.3112482 369.3685385 682.2348349 744.5279101 512.3429282 813.1583511 504.9196584 557.4629146 458.0699361 534.9393125 613.4709149 917.978929 855.4788144 548.8299037 664.8510494 670.8721512 Taurine 15839.50209 8439.3774 4780.540135 13880.95242 9878.32265 11115.45299 5932.777941 22760.52324 15203.51615 11255.10477 6436.630028 6011.378535 21853.88379 6003.688216 9431.495314 11729.83985 10156.63171 12770.13019 15822.69921 17598.55787 8735.094338 16490.0121 13425.68856 4965416.908 19402.34396 10415.52245 22869.68168 19861.28144 7801.985871 10585.3226 13060.79974 8535.081797 11711.86474 13875.31792 15687.10407 13783.65274 11884.63832 15388.29321 13103.09366 7208.666816 8217.608717 7508.585573 12730.54585 15131.14292 13927.45602 12288.82213 9902.776458 11712.56368 13030.22621 8213.316525 14295.10696 14279.33871 7540.541229 13982.66865 10893.50835 10358.61866 4467.475612 8116.110435 11581.39573 14354.08447 9213.059788 8205.614644 8148.365698 9089.308655 10607.73137 23146.5043 13801.25702 21299.7947 16040.92412 17272.28698 15731.85173 10933555.22 19342.71722 21712.48254 17188.72486 9016.429884 11203.33158 10131.65622 9729.712026 14659.76219 10572.90395 13368.75986 11493.38121 16108.46506 12759.77761 11146.96816 8561.683272 16314.91796 12982.83654 16045.98084 20915.29591 12831.3624 12270.88217 13216.92395 12535.8281 13802.119 Threonine 17272.06555 20341.24926 24286.56084 14498.68927 11750.7552 16004.20682 20362.47868 10174.57149 22005.4116 18544.41899 17800.22283 19455.88375 19189.0629 13223.25335 16654.96995 15676.89671 9045.84433 11902.53617 20593.54198 9941.883267 14173.90531 17759.94119 11482.80891 13614.09197 13001.7581 53747.35191 11554.11045 20050.80529 16220.43651 13306.93207 13372.50998 20123.51241 17967.95139 18231.79513 10449.88052 19386.4644 16346.09521 14077.89679 17900.03682 11949.92729 13541.8683 18704.54854 16056.95802 37441.80308 19462.9517 20959.71443 18854.15353 16545.34427 15447.57791 21863.32483 19995.36119 14355.49754 19764.74884 16576.10959 17005.2443 11764.59302 9920.615394 16443.87453 17259.40219 16212.7024 17516.34626 22705.7422 16070.79032 14625.49871 20138.88404 21661.74556 15796.00955 13364.76033 21264.34774 20323.71024 17412.90697 25129.88346 11123.63556 22149.69296 28757.28239 19940.9666 12089.55149 26362.94161 16810.42864 18986.30356 25026.68752 22312.57854 19932.94242 15626.77071 16293.03241 27330.41447 15218.59695 19726.78513 20707.41752 14928.41783 12589.68566 19652.31822 20049.85636 17695.01865 17323.94687 18598.23653 Thyroxine 93.09620893 72.35069871 62.46064916 35.28819285 189.9666497 68.67656355 89.43502041 121.6855826 21.87331352 90.60016765 81.27702568 77.23845023 131.198044 93.09620893 95.59438494 64.69985466 70.11841911 65.43337904 76.39367613 137.4805485 36.63081682 86.33020482 52.98776323 180.6967894 127.5744892 96.48789625 87.99103762 18.059111 79.201407 93.76384712 95.27286594 26.65922373 119.4876288 82.8226426 112.1327865 90.37953168 106.4720028 44.58636585 58.23441792 124.9736858 81.09372275 69.85039906 55.17611807 96.84016857 133.8573298 81.14916001 98.15473078 33.84889599 60.54696973 66.82120671 53.30283324 126.2773329 43.88032319 99.10192572 117.9492582 128.646852 106.4720028 67.94105906 89.58130639 85.21142179 42.37482245 84.75745493 101.3913394 53.05690791 106.9936979 73.75741039 107.1004744 114.167741 70.79317807 56.96006361 32.21227159 68.53336619 132.2885575 80.07768533 82.96232252 75.39454705 135.3546217 68.12805458 94.39433521 114.1837218 89.76408187 60.945451 124.3398095 64.60530201 89.59547708 41.83925096 36.92756765 26.08534616 113.6226441 58.22573655 56.40549011 79.63206891 105.6954929 98.61628976 76.39557438 109.8916184 Trigonelline 16.22676905 27.04294333 44.99513504 25.46246753 51.73020554 11.45460493 22.70953792 52.70373038 22.07121457 48.88072009 30.64183359 97.68319283 25.44919444 14.16810124 19.09654857 21.72074108 11.51429657 281.2210295 18.33578173 32.30009205 13.63619255 12.95830299 11.52901903 12.69155717 16.64082526 12.13160188 89.20919809 27.20622983 61.7471883 29.6515814 23.62657494 20.20212626 50.68899172 21.82903705 84.92622966 21.30349558 25.56462525 24.41795662 27.32951478 36.1173898 19.43833822 30.31391914 20.20981278 37.993518 52.81684722 26.80199351 31.88361024 36.55477658 36.06186986 36.46292197 31.23093581 21.36103405 38.85403896 13.2955185 12.54168247 12.96099012 20.44530141 21.13703446 35.7069374 421.3156632 74.66812565 66.61237644 204.2934075 181.7187493 60.60222039 234.4662601 86.05463731 56.46671152 53.6512573 25.7878696 111.0813624 54.02547192 43.57257139 29.50669134 28.41200361 188.2425912 862.4622921 24.28872993 24.50959321 124.922716 105.1945371 117.5919918 81.13562505 59.34164104 52.57896995 30.15214243 113.6968727 53.38920789 106.7345691 24.72595289 21.97692179 48.94763286 50.20404807 59.98978852 63.38281119 57.041693 Trimethylamine N-oxide 150.6353165 170.7753772 401.5263777 191.4543691 836.24623 115.9889752 154.859711 2031.977517 215.9969188 114.5422113 111.1671653 1331.109791 270.6754419 18.08172315 406.8138515 1025.929138 53.79802606 2731.465345 129.0837352 544.9499927 308.5618573 102.2483096 134.6171762 72.54475856 128.0540474 58.60307979 298.9904447 294.0758678 183.5588929 167.7180507 125.5667028 178.3241776 282.121093 368.5042113 638.9292571 79.62602777 226.6372974 191.7925254 155.473035 200.8233743 242.1468289 198.8561361 127.8533034 460.8994882 1233.614396 171.0579832 195.5423191 920.5617836 68.83477328 239.3125132 273.3005267 60.63830181 427.9163627 154.2584839 32.11073853 222.1871152 85.3275644 49.48859887 196.1970429 303.0236347 336.6449125 79.98755978 137.9271657 526.5946166 263.373502 736.2938728 32.59758094 202.0623329 309.9604953 186.5833309 155.1192918 229.83719 152.8454839 86.04335871 259.0151079 927.7438218 173.5361661 180.0979009 279.8074583 379.5949392 685.8217133 1009.291708 902.722876 859.0245077 652.0031914 117.0178909 377.3712483 82.82290322 337.9510833 171.1554958 310.592742 309.6778604 325.7682274 337.8676368 368.9812431 351.1259592 Tryptamine 0.924700319 0.967496193 1.043225305 0.8646972 1.3061355 0.909467512 1.282005905 0.971545242 1.075240074 0.898375401 0.897778207 0.913835232 0.87533097 0.874784852 0.959178895 1.119329765 0.962960124 0.946753528 1.018041298 0.983946104 0.864014069 0.864515526 0.84683849 0.918809533 0.950795342 0.932846338 0.896819839 1.260640841 0.854985007 1.112255777 1.072703217 0.960750586 1.01764518 0.905075766 1.038816762 0.996623854 0.895004592 0.975129069 0.883249701 1.014516913 0.94144052 1.14301697 0.926490597 0.855427418 1.130437038 0.996553458 0.905141763 0.851163043 0.896135372 0.984002157 0.849063934 1.030253359 0.913009239 0.90071314 0.979181665 0.905600268 1.286874254 1.124849628 1.414818561 0.96998171 1.030666025 1.013380121 1.139759079 1.042393013 0.949386634 0.858007659 1.066299443 0.92814873 0.943407211 0.90697524 1.014553158 0.931364587 0.903307408 0.919928182 0.880083976 0.902700604 0.924598892 0.894938032 0.926556767 0.864409744 1.13806926 0.974679057 0.892571497 0.956799282 1.115276509 0.952389142 0.910056279 1.14399084 0.851553265 1.051854734 0.920392182 0.976541182 0.855373966 1.086011127 1.018754556 0.972959029 Tryptophan 11791.09741 17546.53377 13461.55234 12076.63752 11510.15157 9691.57236 11182.66788 7534.494013 11903.40752 12000.61868 9471.359801 11118.78658 14842.13384 12879.6343 10179.66612 10695.13894 13493.6349 8128.332454 22559.92891 8641.782641 7558.928261 15253.66466 9701.765469 13205.14974 6685.783346 25225.26148 12238.46244 15380.71922 7709.556088 8320.676517 12972.64961 14307.18671 16227.16812 11630.64858 7682.668892 15594.37665 12553.73471 13458.98611 13294.31465 16002.38103 26243.0018 12783.63899 15896.28477 17661.1971 10931.67554 12011.83234 13257.96163 15759.99392 10199.26325 16921.65095 12341.55478 15592.03912 13934.45591 10517.40507 18676.40929 13492.05614 11181.43171 14618.54938 16628.31725 12679.61734 21384.28904 15266.29581 17641.1868 16516.15942 16956.73524 18795.51925 11484.76147 11967.83983 15881.86718 20051.94811 12281.29852 26331.11701 13574.41832 20899.53315 20687.15818 13714.73199 11738.60389 16610.9475 15949.01884 14311.98411 18218.00321 16587.66556 19841.17369 18720.27757 19637.84517 19789.98813 13001.00002 12174.27715 18131.56661 10906.3714 14927.76296 14401.90774 14201.16896 15686.86516 14180.31621 14026.24105 Tryptophan betaine 177061.0272 4898.171277 6143.571792 32711.12418 16648.10914 4332.645977 10912.66012 30434.46551 61102.73654 23347.2546 48176.69232 30416.03758 6833.262184 8041.489223 1400.890042 7179.43781 5270.488185 21782.05852 7592.309456 25962.14844 52786.31202 10611.07467 29441.25798 4478.606381 3461.700093 96340.12505 21061.11685 2011.379696 2364.135256 27435.86433 16157.64886 38424.50395 4751.510035 16263.41973 7432.00955 11906.59286 51142.95228 8225.540643 21104.01831 7964.606189 26810.00991 67873.78412 45066.49453 9802.483902 9480.285918 2403.207062 10082.71564 7542.515666 26721.43631 2081.437004 22026.32908 21205.94733 49800.06159 7751.183267 2821.978834 1648.781083 8654.539774 8245.649208 14667.36641 129951.2522 13056.97207 5234.095483 5638.655498 4192.804391 29244.13506 17737.66866 20764.7475 13654.73517 11612.18065 59615.75841 15898.09156 30170.82017 10744.88628 13345.42751 17024.40695 5228.842397 13438.42083 11398.99898 5156.165921 36743.35025 10661.67434 20710.06596 44337.48273 12473.42276 17800.70051 22096.18672 8195.53248 148467.4882 2269.322717 6574.991327 18129.22526 24761.49144 21736.92137 24153.83389 22335.36854 26304.78836 Tyrosine 16320.06134 15507.36523 14941.80052 11511.42526 13289.09525 10417.32041 16692.36381 10554.87081 15174.92607 14141.44149 11585.18203 13828.83867 12690.3988 13837.09409 12634.92011 16134.10261 10947.47883 9257.048477 16719.38259 9630.006051 11581.87042 14913.84299 12231.93782 12547.6176 7612.873289 34996.26841 15373.86273 15282.37787 12947.97612 9124.306818 10096.12394 22756.02516 14183.15923 15623.14393 10928.78126 16531.19077 16504.08787 10308.37635 12791.70958 14378.87529 13311.75115 11325.25241 16738.44499 18904.36919 17907.23721 13495.95234 11460.9386 18331.28668 14218.29921 29878.28413 14583.84727 13842.09012 14281.64504 14186.94536 16874.90975 13546.29478 11605.83305 14477.5045 13652.36653 14683.64503 18867.08587 14680.52504 15892.84233 14342.11088 20238.82679 22775.20047 13385.23997 32730.09553 15989.39079 19303.21365 16782.34453 25087.92651 10675.67956 20573.1792 28294.85503 18629.37911 10872.80978 19149.54342 18706.99435 20251.33076 27522.77324 23432.07454 20169.11369 20699.04979 22221.97968 21964.09016 12749.47837 12938.50268 16896.18619 11294.88724 12954.84582 16377.13126 14856.62912 15996.66339 14895.88122 14675.0985 Uracil 18.64404835 4.679473613 13.23537385 4.247833782 7.338610632 8.172431826 10.52537178 6.737442468 16.22033456 0.52993424 17.23593335 3.635124609 7.666487252 1.447703722 7.595731373 14.07568743 5.457503398 9.119464175 8.738640156 12.99803589 7.308361221 7.821550521 11.82562872 3.309757418 8.357967815 5.642958288 13.01998945 10.66628859 14.52196444 11.98248777 10.8083284 7.605209832 10.66915284 7.056613803 10.96974548 2.319228395 10.97728712 11.28481737 8.496694882 6.983046355 6.685029217 4.190535796 7.876271673 10.26068093 21.22273331 7.793274197 6.873759825 13.02302191 5.449102947 6.027829957 19.53999221 3.390535519 3.679823618 9.456676291 12.71032124 9.035433333 1.222547545 5.574686813 6.981539871 11.79925224 7.360754688 0.824155282 8.884729694 3.704465423 4.79388283 9.465545233 6.777718182 9.751122141 4.166719799 16.62536486 3.619923742 6.467843289 14.87806084 11.72597035 15.53636671 12.32564426 7.569885084 8.458993663 3.079115963 12.01448425 14.26295058 4.630934437 10.68487834 7.9864683 3.537120008 10.69360347 14.63203643 6.518396182 22.52339951 10.39950899 38.60492204 9.683758468 5.711914337 6.772732633 8.46137927 11.49096518 Uric acid 72064.045 54049.85894 45536.86314 66997.03776 46537.46193 11478.0522 49108.45386 42067.12666 67273.29632 39242.23063 23947.53429 30001.38412 54626.16581 61609.95123 37565.4276 32384.77742 37856.26429 49226.32727 88886.04975 83452.79122 31564.173 48366.83742 23175.06856 71142.13311 29512.39469 45612.74407 43046.64234 63793.00484 32981.58148 72311.5379 41624.9275 40073.40283 49305.0771 52999.71469 47187.12436 48793.2945 48876.87759 41759.53912 52804.89691 57621.02485 60863.27227 73107.38644 39418.85096 59488.12234 56730.13217 36563.05371 50238.42254 37603.34543 33190.8432 44520.07454 45702.38071 42669.80475 66981.11278 36598.37798 42750.73132 41278.03663 66419.25079 24725.24807 40695.63536 41020.45092 45991.67087 33605.09967 42659.23187 52012.38677 36198.09466 68432.37773 73128.75484 66315.8367 34497.9065 77080.53364 33812.60724 70251.10341 40984.73079 54199.46114 54596.34183 39557.79499 48289.99519 47195.37645 46767.78874 59189.58919 43540.71969 33831.98299 54456.41653 65321.32884 37886.29129 58511.8448 40825.69011 49230.93499 40716.21425 30441.17557 50936.85878 45186.0071 43858.01171 44848.93191 45772.45791 43739.10895 Uridine 1753.17556 980.4887227 1256.714192 1150.472381 1598.716673 1564.914275 714.0994511 1779.509748 1138.597443 1050.492664 1337.516489 1252.618952 1348.82597 1383.982173 1367.240138 1142.087617 1516.012582 868.8606438 1579.463341 906.0779621 861.2478681 1277.06412 937.0877728 924.7557668 1280.538875 825.1373921 1098.630656 1638.126107 1058.316154 1031.488838 1052.519773 779.2019877 1084.599644 1330.791389 1337.312264 1440.134525 984.322451 961.3525827 1462.92058 1542.718784 542.8243193 1151.861888 1089.606299 1318.371394 1662.504631 1022.866949 819.136753 1277.040726 782.8414855 1101.944597 2083.840337 796.243287 962.8487271 1161.730904 1113.004694 1347.949634 835.8463389 624.308393 1365.933883 1497.398208 1036.633409 558.3332301 1179.105457 1001.592594 1423.737934 1754.617053 990.2247281 1027.772757 983.6471678 2508.536693 931.0450592 1553.815694 1821.488379 1883.775051 1364.11582 901.7587002 658.3662571 1501.061996 1242.921638 1050.699367 843.4082871 884.259893 1109.658795 1104.952758 1020.331467 546.8766621 799.1910612 841.678123 1786.229781 2099.786203 1534.274721 1173.145841 1224.799222 1342.251935 1357.07196 1225.391386 Valine 43038.67116 33641.25042 30609.98014 29450.11993 23470.14624 22644.52761 26048.94266 21976.38901 29454.98343 24773.36055 24307.98294 27114.22546 30198.43363 35699.50486 23600.95299 32878.59616 25121.43554 21325.15385 43141.81145 41923.97869 25667.277 34416.22342 28620.75473 29614.01266 22955.97738 28576.68052 23440.50044 35958.03786 22142.32873 34153.96886 24957.35462 37298.27474 27905.28005 31080.21479 23447.12584 34947.48747 28887.55426 29042.67314 23190.21607 27805.72001 79252.58263 36294.81361 38961.69626 29447.87534 32398.43787 19537.76075 22685.99552 26297.09837 22483.23803 36385.84202 28119.74627 31512.09084 28851.71266 29922.96614 29198.12083 31351.59282 26110.48151 17781.86861 33238.10194 29820.3313 36139.5759 23294.56212 36323.14094 20002.13391 32036.87127 46087.55584 24538.27936 30357.27895 30313.21934 32242.84267 21313.20581 33172.33761 22790.18651 38559.20683 44160.19711 34558.96486 19043.96114 31112.11508 37597.03975 38594.92076 39164.07311 35019.78903 43443.2176 42668.35251 45207.02532 42497.23986 27039.11401 24714.96302 26114.01206 24732.1469 25285.68889 27480.25248 30300.69565 31545.40481 31102.69871 33610.69401 Xanthine 2951.539392 3002.626969 2920.675869 2898.067479 2855.894277 2806.002116 2793.222775 2945.986837 2881.987081 2866.445151 2842.278911 2902.199978 2914.871941 2846.262692 2868.333192 2994.559908 2912.977242 2846.279467 2960.248601 2964.413258 2818.581808 2931.880344 3020.231733 2994.110786 3002.46014 2902.990184 3175.260258 2922.906381 2858.716258 2917.012047 2847.649819 2882.38201 2926.931642 2898.534667 3029.686586 2878.58799 2850.461577 2855.912384 2894.150478 2900.006375 2919.317883 2837.914631 2898.453008 2834.527384 2959.585553 2878.759377 2801.581949 2870.100314 2901.53717 2921.215094 2897.746693 2938.117871 2820.293857 3024.874457 3015.146604 2931.062373 2780.210714 3161.88119 2873.981932 2845.09753 2842.755022 2812.748683 2997.365457 2961.414655 2914.867047 3239.502377 2861.205682 2975.447503 2860.934087 3097.03949 2871.005683 2900.660248 2926.90634 3059.773902 2983.639895 2894.791107 2799.180065 2879.694636 2975.202121 2841.357523 2882.031604 2913.612504 2862.777108 2939.023076 2966.082318 2834.483552 2808.78359 2814.587134 3034.359845 2891.461858 2898.817683 2976.834927 2950.877432 2998.618855 2931.135842 2910.785055 3-Methylhistidine 68.68769739 49.01716867 236.0865706 102.244545 134.3539965 21.0878495 38.46857652 78.08184057 113.8180848 43.62238812 42.60517079 81.62097124 178.4473078 70.24200751 53.61755139 24.86920448 29.14329092 451.6462653 92.55121306 159.4713084 26.43291145 93.27228037 26.01408211 57.581844 213.1295308 36.42178002 47.77018722 166.6998885 217.1458471 118.507201 467.914139 46.644609 46.95714353 128.6201282 185.7559761 60.63600057 183.2069836 1019.223248 180.8375195 136.6723643 53.47460975 76.55465665 34.2681522 257.2162311 173.992664 334.5892071 1237.903882 233.0119316 58.0244937 101.9434259 119.9354581 42.95589398 92.09392389 42.55505329 44.57608168 35.00740227 57.5185949 64.66833355 1054.2216 611.5591907 1063.229473 283.3765362 366.3564421 115.7877765 342.8169904 113.1610843 403.2097434 866.2025635 91.19825205 236.9004391 416.0177683 2589.491168 211.5098298 425.0196217 98.83362425 476.7289051 515.5510101 58.43459155 1094.943535 2208.175097 196.0090865 61.53138264 95.80676389 55.89443982 52.73796391 839.1186808 1202.167934 55.61344413 587.8772305 89.15532313 147.4951224 257.6548775 250.7226855 273.1363309 342.8793833 318.9335966 4-Acetamidobutanoic acid 16.47363009 5.072798938 44.92061501 28.75134514 50.61726442 1.457722399 60.9483404 19.52031569 23.94400658 19.52031569 32.05662853 88.91773051 0.882504029 18.90766965 52.88307603 6.164850624 12.57974955 76.30930446 11.35354837 56.72300174 27.1945837 12.15335386 43.7390144 5.402397594 60.9483404 6.167919089 92.17619246 4.810909487 31.11673363 120.0333956 7.209497599 120.4760644 22.55013809 7.209497599 157.1294207 13.18588141 22.55013809 7.209497599 10.37617356 0.105275989 16.87555552 17.46290912 5.800534234 6.041597415 5.237169185 2.116698489 1.75277028 21.42477017 54.35478086 14.28223795 7.302304495 44.94173883 5.505257229 11.49992792 6.172097667 30.67982554 32.49903606 6.301625739 6.829939227 0.777298308 8.870629755 15.61916935 0.268740587 24.81688099 9.218060796 23.04788821 4.287212673 17.32529366 7.483878953 4.185501019 9.218060796 24.91626152 11.16727229 6.522146256 14.1929168 9.660143174 15.61916935 12.0202739 2.361162151 15.79534243 19.69039894 6.514044874 8.50743354 15.61916935 5.213299621 11.79581448 15.61916935 6.927348969 1.279570625 15.61916935 10.54899253 18.16976032 18.65236774 18.53423742 28.38971881 32.31566504 4-Guanidinobutanoic acid 74.19251421 33.16980227 96.37480378 84.34753983 49.26105443 40.97019177 30.50349064 32.6935674 69.93608965 37.99098202 78.38410097 50.6774705 36.89480991 39.38536396 68.65107088 64.52747609 27.05254721 73.678272 56.20880501 98.29691356 45.69169742 49.38967067 52.87761182 37.2445084 79.8158055 51.53778388 61.38725981 47.65026078 63.65274926 111.9331403 39.31579074 124.0508274 25.94458504 33.40429495 128.110327 32.74775272 42.00480405 28.99700828 28.61676875 36.21481625 25.8854409 75.57823022 39.65309335 78.63266942 67.10501927 22.66760985 55.02141298 108.2972327 69.82533635 56.40041169 38.0165173 35.89932002 56.162874 44.23985863 42.21234212 38.92263395 47.83824277 28.43107256 43.13175724 37.1724744 36.32794571 32.46154708 25.18068484 70.85113298 51.0594687 85.49362626 68.37098891 51.0174254 44.96134219 72.58506175 54.200617 44.68286301 55.56575651 35.94156075 63.55359422 35.98813133 26.66452967 28.91110883 46.81835855 48.07999778 44.04733837 49.61671416 65.69886389 45.82273585 27.923779 75.61812793 46.92129302 54.9651693 49.6754109 26.15167284 68.4570034 48.08068945 56.89927469 54.5904228 50.51667027 52.38538503 4-Pyridoxic acid 17.7781488 6.197878389 30.68065469 37.04502303 19.57152579 8.305764975 3.65466937 7.2160587 6.129393523 9.630831359 12.30238561 117.7494613 2.182185663 7.701020633 16.7008343 0.226938506 2.55611158 4.187642052 6.788149257 16.00141998 163.2258698 56.39589612 27.76253294 11.55582593 265.3260858 19.9220154 52.4783596 1.725652123 1.148728498 19.16568733 2.357232493 1.926436692 2.834757779 2.77127976 26.14148332 10.81433282 3.482570945 1.77498802 5.699392357 6.913083382 8.641938023 14.97005234 3.023727483 5.415439584 2.346111355 4.319288883 2.262169576 2.474378234 39.5213752 3.574114703 2.786003124 2.089796588 1.993909909 5.195801072 16.2150745 375.7710073 194.2011105 882.8085857 2.173434245 1.704852309 2.715456853 2.084963955 4.868745902 31.13524546 5.708242597 2.016187609 12.64137611 4.322816902 4.735220249 10.54069168 12.52809092 3.787964682 3.589098793 2.777981886 4.235687458 13.21713149 8.502546439 1.042807455 3.051598273 5.621907326 9.203109833 14.93190539 4.53408844 5.233246628 2.665794193 1.123024048 3.070817158 1.244488903 1.981120701 2.6461452 2.726084375 27.98623223 27.14599368 29.00089129 29.58562586 42.35636237 5,6-Dihydrouridine 136.5169185 179.6743473 327.2371874 318.9195459 295.4983333 148.2574255 142.528993 272.295612 185.4302642 251.3926724 168.059848 337.607048 135.7374348 230.6206191 277.2408993 154.8450739 159.4421346 334.7856246 182.345739 245.7150841 120.8015185 122.9826988 112.4209431 97.70183198 96.73277862 237.7720696 207.5843095 211.329214 281.9519746 476.7184669 119.6207756 279.3940409 142.1883831 243.1316224 566.0289594 165.5585562 248.7356682 117.7065796 201.2591308 123.1815295 237.1057155 189.829162 148.7133002 244.9456872 167.0501976 359.0484698 128.930697 214.9889674 247.101165 195.7494401 205.564178 50.91385324 100.5779801 94.85377362 161.8144738 177.6165619 175.1933141 124.6251206 108.0808435 176.4820742 126.7699974 125.9108292 121.648164 205.9165851 158.6851489 274.815625 220.2369669 206.5649269 186.8845042 143.6317069 267.2596951 171.1468807 106.9733222 145.0931289 130.2464725 350.0051172 139.6118078 175.6732155 95.29206169 128.2937438 235.0836366 170.246413 240.4576586 173.1999887 307.1317359 202.6750954 168.6813375 122.8833988 164.0566333 162.0841253 205.1869313 263.2505711 187.2941839 190.0236405 192.793467 200.3241759 5'-Methylthioadenosine 19.88001478 11.69141461 17.65931325 18.0721015 24.08217355 17.32607628 13.82021888 11.6410559 16.52952148 13.48312104 13.06336039 25.13952983 14.75514559 16.05380135 21.51860369 13.77905827 11.8777432 19.60664151 25.23558302 56.42225572 14.13360635 15.04895707 13.51444857 11.62240417 20.36954939 15.39305615 26.62512659 7.98845677 17.05493036 43.30435959 7.526105903 24.98665726 10.88788201 12.6390021 38.23284168 11.24143388 22.24715784 8.8938963 11.79189078 15.06420616 46.23886371 17.03634644 11.74412551 12.8094938 11.75019329 10.05721597 8.694679506 13.77382817 13.43024424 20.01957525 12.61382238 9.907510255 10.33144972 11.33848582 18.88997384 15.12853618 34.34891978 15.16408846 9.24513388 10.09727848 10.19899941 9.11346958 8.381581889 18.55930263 14.89216168 13.81884626 11.0823357 13.36577219 10.02963493 16.21414364 9.490301838 12.54185366 9.689883235 12.88797197 17.70409827 13.31534692 9.468291007 10.27928795 12.83618757 14.61949729 25.97570973 18.88522086 11.96242142 13.5431589 11.59850829 13.80338926 17.59118003 8.073126625 14.88521917 9.786775006 7.858260675 10.41873946 10.16400329 14.63978064 17.98101881 17.08103165 1-Methylguanosine 37.44679859 20.12559904 26.52574798 21.66088732 24.87104353 19.12847879 19.82640044 19.5585229 27.65107924 20.64378453 22.30371497 30.39804119 19.17124454 20.69064133 28.81920673 18.52197852 20.36199948 26.97424049 37.44067289 30.53820962 20.56262935 28.82118942 22.05735161 20.98291767 23.92479536 21.97025463 27.10856166 19.3145156 22.05399414 34.61843467 19.17738045 20.26176999 17.40887745 17.85253712 31.08197769 17.36477928 23.37368397 17.7666216 17.56493349 22.41715619 19.59070085 27.32470615 20.26931076 22.95197353 21.74336444 21.78310375 19.68885047 20.86200125 23.46015137 20.76546452 19.1392709 18.55291165 20.29894515 18.96995219 23.33608719 20.28126219 26.37549782 20.01890794 19.45688826 17.73734327 19.32921722 17.75421459 18.13624754 27.52058905 21.26696758 22.61489908 22.05232911 23.71751382 19.86879611 24.45081141 20.98545068 21.85337258 19.79549215 26.01186233 25.68952002 24.57609624 22.86939079 21.59991833 20.20801834 20.30392667 31.13540565 19.50542361 19.06784398 21.97011654 19.84303498 20.51977942 22.38539457 17.3994481 27.24578726 17.11950773 25.58413261 19.11612898 22.51390799 20.88640007 19.92181674 29.47090986 7-Methylguanine 8.797271742 8.467136195 13.00232058 8.701212729 12.03350013 7.083714152 9.160549475 8.792379573 8.385761218 7.433837388 7.72210762 15.53891808 5.165968046 7.759066459 8.012434917 11.3373913 6.762332739 12.10618806 6.815226779 14.22858679 8.694778499 6.635378546 7.878174775 6.409200006 9.326014875 6.837694649 11.19846154 7.47925406 12.87042417 15.97187832 7.256167135 19.48826158 7.888429215 7.902598093 14.2300301 8.63785986 9.080778395 8.319572287 6.564954213 6.338492992 10.06287158 5.091630047 8.614190359 8.523839178 8.94350443 10.2995856 6.583362586 9.030677637 13.54358472 10.05778426 5.600196519 8.133760883 8.008282232 7.44122366 8.81857105 9.185793663 9.834616547 17.76168247 4.905490428 5.343591509 8.230657987 6.915757193 7.120916439 7.799957835 8.236227327 8.242474845 8.87191147 4.52705121 8.235265892 7.680221452 6.810443371 6.016726459 6.291252552 5.185415951 8.601083576 8.042041009 6.465592509 6.3982115 6.180813335 7.8763113 9.590864429 6.174385803 6.751204171 7.739256405 6.128434847 8.348768023 5.484006026 6.773284933 6.256912204 6.588019206 6.329713665 10.47252146 7.896675087 6.549621192 7.785587566 8.050663551 Alanine 38408.01898 44282.27608 40624.97776 30213.23803 53695.08493 30519.39795 30704.20098 22662.5095 30843.37912 34459.77058 29076.60194 36681.89558 36868.76193 24704.6987 35744.84066 35232.13482 22743.25518 26652.27092 47212.94277 32742.97631 23710.76306 32220.11111 23912.82033 31879.9569 43393.85038 106150.2069 50256.72539 42509.80902 31187.29571 29646.29032 17610.05415 56856.19469 44427.56357 31450.57222 29712.53329 29497.88528 28586.8641 24676.97755 28868.27088 53576.79846 19917.24811 32352.7126 40272.9515 49862.55669 31864.14187 29204.8584 25972.58155 26036.5349 38094.0843 61310.05835 35567.21813 35098.67581 37093.73061 39432.45398 29972.76526 42633.7661 27397.25309 99575.11346 37349.09154 26954.22329 48770.97962 48327.91511 55845.2817 33929.25921 39334.87943 53916.28951 36225.87176 52193.26889 50513.01325 62960.53882 32357.12833 34011.33699 31538.01075 52883.08603 68795.29371 40452.37949 35622.32412 69229.21677 46798.76346 50967.11523 74727.31591 51822.94861 50105.03125 47552.29697 42740.04945 43214.42404 37807.80328 60129.95686 48940.02133 29815.35427 32005.05328 40445.67597 45843.61639 41986.36396 43162.34999 41642.16452 alpha-Aminobutyric acid 3302.477264 2384.460165 1656.510923 3234.461739 2555.238122 2389.368545 3004.703974 1991.32684 3722.74158 2578.524472 3105.505886 2295.889392 1465.276505 3670.894713 2094.890815 4306.045351 1874.436756 2037.694284 3295.953848 2089.426858 4077.174256 1866.132509 3113.112035 1962.619604 3238.208881 7120.331723 970.3413003 2706.229102 2178.719059 3177.436995 2421.274223 4388.733139 2733.604061 2161.669412 1463.509787 4223.31249 2968.060981 2901.256456 2170.275623 1842.242824 2341.346119 4140.15982 2757.141825 1887.667191 2483.281513 841.6609092 1415.218 1635.097169 2757.349879 2064.522286 2812.295188 3962.493815 2412.110061 2324.089267 3231.18172 2275.654893 1592.805721 1807.92346 1789.029698 2742.07152 2646.385788 1663.976573 2299.227957 1067.628045 3112.537612 2225.058283 1668.900702 1814.500353 1752.139958 1961.08347 1407.330564 1926.237977 2504.773282 1874.393201 1792.610014 2171.42385 925.0898243 2502.924384 2363.573446 2793.349331 1955.420768 2489.016118 1912.117663 1557.540917 1501.608856 2994.235525 1650.371771 1655.119632 2345.303485 1364.320135 1267.968366 2357.294578 2204.469811 2542.969154 2409.422558 1945.652771 Asparagine 11711.63127 8563.278869 8113.519733 8551.450671 7749.726515 6125.254485 6324.800017 6790.72569 7297.930866 10053.27025 9040.279135 10380.9071 7245.834307 7198.113113 8957.701564 10329.28117 6215.075757 6261.958292 11034.70587 6064.603157 6403.280406 9344.735218 9485.488136 8925.908111 6538.110047 21458.42742 7624.419705 8520.508613 7257.595754 7970.877619 9356.200623 13964.22832 7901.683957 6013.629261 8078.895003 9286.761341 5243.952858 5454.540631 6590.284793 7563.794177 3008.785878 6706.215159 7685.65346 11755.81759 9244.528143 9039.226838 10708.65407 6766.163325 12129.4827 8909.591084 7958.151856 5885.569763 8399.199155 10268.08006 8267.308223 7455.146238 7797.713145 11035.60118 7819.270005 7246.388498 8266.85409 6613.511727 7359.877163 5425.297206 7668.100548 11774.03642 6557.893761 6211.19825 19147.87653 7812.677111 6097.587469 8931.358686 6707.563519 10147.72379 10245.37347 9496.883499 6195.393156 10151.29543 6438.114528 9170.521997 15568.39994 10509.74607 7656.243635 8694.832756 6428.367108 8836.891375 9181.7873 9542.612905 9117.403364 11964.78484 7758.379321 9521.719235 9304.832995 8216.479161 10551.31776 8482.994209 Beta-Alanine 1368.434799 492.3386841 669.4503506 556.3914039 654.6787077 333.337739 427.2490216 453.127746 525.3983583 556.0739715 540.6233044 492.4214216 450.9939787 537.5583107 524.2825124 551.9220127 488.3337792 528.0850732 1105.911253 704.276583 409.594781 600.5470255 392.7176055 556.1252682 566.1260623 368.2590047 494.5357624 579.3503424 354.6444767 549.1788511 470.3729279 512.2396837 528.5183503 439.771698 812.8857141 373.4283071 615.9000641 689.5982542 506.1411613 540.1964506 394.185526 667.4003021 533.6360922 479.0121747 488.2769397 841.94911 628.700144 437.6361672 476.0707914 835.660927 852.1929617 465.6721918 440.753314 350.490803 473.5272729 520.7488475 443.523927 467.3011297 908.0047247 904.6335398 1009.61596 447.8769853 435.2040794 430.6675992 664.008107 868.4105066 541.3153044 655.3315188 752.9330806 778.9710227 462.1724717 836.9037309 539.1239368 746.090849 725.8170959 800.6438797 897.9464501 470.6567447 746.6624949 1317.292742 1031.596527 518.9716318 647.30313 512.9365422 463.6702712 823.7610026 628.0492056 543.5557099 617.6087629 618.7870176 688.3315467 575.6568168 710.2371726 569.323022 559.470081 536.7558702 Betaine 9407.129451 6741.618174 5178.179049 7276.299595 10109.16507 11288.83976 3709.183612 7043.72073 13662.76508 8750.764242 4755.184994 6785.155999 6944.757684 7156.796983 4603.407894 6125.880884 4871.105973 8820.054888 8390.276191 8094.998844 3828.008647 4433.892012 5480.805466 6146.29993 5941.71772 5192.708189 6795.389987 7161.029441 7405.889492 6491.632039 6794.693386 10193.9292 10696.76191 6657.304269 10938.99923 8639.548237 10051.8385 7925.282762 5510.071009 3962.339284 3653.548163 8343.972126 6416.378324 5227.66402 9967.464034 7243.672696 9188.619092 8905.489927 9618.974438 10615.80861 7315.513808 10681.55538 10521.36628 5810.320619 12744.87641 2806.967572 2844.76111 6309.195048 8354.460699 10020.76974 8128.281362 9731.368383 4586.290764 9237.366691 8069.851963 9860.780989 7920.785976 11534.87737 7430.281632 6614.811417 8420.773598 6430.322186 5640.061851 7992.685523 11756.42432 5778.910023 5668.084076 10631.43365 8308.572595 7786.673774 11094.79703 13587.48595 15311.74501 6820.968013 6209.517151 6667.941881 16128.49328 6222.273789 7843.320454 6376.983541 7650.933802 7553.651202 8241.879438 7467.723834 7931.965139 8067.346536 Carnitine 13559.67829 11086.68293 8228.314169 11541.31014 10171.8359 7560.208234 7769.014378 8809.227831 15346.98328 10445.69862 8957.624921 8177.430423 10364.89879 8191.335028 10376.31432 7912.795545 5763.466302 7633.284593 12272.09251 14970.75724 11373.1449 11205.72857 12132.9555 7964.381974 16429.51701 19309.13693 12676.41354 13598.8954 9399.366916 17026.12446 8149.511696 16539.20863 10827.23415 11216.07962 8362.273317 9067.246354 8977.128406 7874.75904 9693.058115 9657.669662 6811.279062 12076.9981 7644.705871 10807.14829 12877.4122 5972.407553 9075.445965 8738.1952 10981.23542 8775.771976 9279.476236 9583.216625 10149.24409 9508.098584 8711.097903 10532.15022 14013.6734 9272.612947 9012.929499 8628.994437 9233.2736 8345.501895 7432.797866 9451.620537 11109.10029 14065.06605 7443.994893 10076.97817 8856.849041 13673.36841 7705.111713 9743.598709 10536.82734 10456.72463 10662.55375 9466.63146 8078.529362 9027.690097 12107.99724 11603.15599 11964.97124 10210.09113 11652.04462 11008.24611 10034.2747 13218.14207 8623.792745 7454.149611 9748.359514 6434.522155 7024.866182 10469.06917 9894.370821 11254.1176 10759.26123 10646.41946 Choline 4395.634657 1600.318719 2593.787004 1832.828941 2035.059758 2172.560519 1141.789632 2245.409339 2929.279501 1318.535779 2108.839939 2558.212255 1585.765647 1751.820987 1983.094699 1381.631883 2144.553924 2243.483159 3550.282454 2526.015117 1051.038607 1554.473806 1615.187255 1287.048075 1520.973003 1372.990018 1719.206715 1734.445328 2176.378005 4175.917137 1520.472593 2553.20338 1260.609189 1689.022959 4790.968602 2068.24836 1526.704091 1446.33475 1796.029822 1649.510222 1207.571976 1603.482802 1763.322059 1595.685194 2345.651616 1788.875771 1268.537933 1977.339185 1788.141435 2317.685997 1555.623211 1118.136788 1990.486817 2083.299798 1286.41555 1761.98854 986.4647749 980.8718996 1840.963666 2277.160747 1622.225848 1308.289534 1618.490174 1533.841927 2148.736964 2998.098223 1823.245299 2520.720474 2290.177815 3017.414512 1606.452655 1538.049623 1815.401815 2268.352763 3237.93094 1450.516898 1105.253865 3089.049807 2127.076709 1928.268461 2593.352745 3227.528293 2826.289568 1989.827051 1568.631948 1889.658574 3471.4203 1317.148374 2667.372408 2116.17388 1981.48832 2710.318958 2986.541441 2736.288556 3194.036721 2610.484115 Citrulline 2363.920491 6432.522088 5849.621579 3779.182346 5535.127657 2310.503621 2958.130595 4461.357045 8886.26546 3352.969485 2400.915525 6126.971654 5450.111077 3439.75791 3168.422157 4112.289012 1939.693531 8761.314483 3701.976774 3730.233254 4702.098565 4439.747659 2264.367988 1980.206012 4506.496645 5441.51137 2935.568461 4149.574083 4012.481701 5316.48311 4814.348107 3360.817913 5319.744947 6341.106314 8431.261759 4285.655792 3680.022749 3535.23774 4803.951301 3580.450638 4706.57719 5940.474123 3771.618261 5567.803234 7891.249884 4786.94099 4893.565665 13452.48251 2796.023945 7671.687684 4855.451047 2886.303109 4473.229162 2616.873359 2772.85459 3615.988911 4780.807448 5147.718379 4005.831268 4591.663104 2941.012706 4217.872641 2187.675232 5789.612961 5223.531773 6464.717367 8394.751997 2958.96344 6899.371151 4910.621541 6172.335213 4216.967496 5751.194925 4521.972427 7812.504731 5071.107336 3219.118069 4641.66932 4124.04859 5931.35067 8408.253953 6265.668097 5829.663906 5697.096408 5803.032214 8474.289833 4734.019772 5883.465081 7575.423079 2829.358191 3213.589782 4539.739305 5171.505647 4731.359092 4789.35056 4906.891858 Creatine 3445.055321 4775.109086 3495.092324 1126.739813 1600.820381 2014.329445 2317.478355 1843.052737 6670.424907 2270.078039 11356.51939 2962.452916 4903.247336 2937.827197 1827.888591 7531.460385 8155.752128 1316.537084 5021.935425 3095.145278 9136.693916 10006.93963 5492.475404 3319.395485 4494.430806 29042.16518 3750.823462 5684.235894 4759.308102 1765.351607 4617.513895 1608.046553 5933.913459 4487.312445 1353.126093 5673.786251 1718.09857 5655.152598 7129.006545 3449.0379 5055.664101 3285.303542 6466.053811 5794.472473 7759.969612 4305.31807 2595.044307 2585.041997 3604.459563 3139.307852 5413.732235 11188.86073 3992.384077 5066.213414 3992.125088 5725.695645 3655.624839 4341.60932 10385.28324 7825.305462 5261.028143 5577.309304 8798.342627 3664.144775 4776.339359 4045.50691 4332.851223 6172.564891 6678.30577 2629.63588 2647.973496 6929.229622 7500.885607 5243.699212 3970.587301 8485.604292 4362.599474 4324.884938 3071.089677 15536.78839 5042.607911 8629.521416 3383.842111 9408.754972 11941.27065 6287.908691 4380.004321 2847.237958 9768.746018 3145.002048 2029.470338 4853.32078 4838.981619 5164.35551 4963.428077 5403.416274 Creatinine 10527.04627 8813.307916 11673.88694 10736.03483 10001.92889 3698.216164 6738.511122 6574.831038 11927.89333 5904.495319 7873.773395 12047.28362 6456.897113 9604.093497 10815.88231 6932.528759 6686.871348 11783.99975 11848.67401 14877.95516 5295.797035 9604.060375 4917.891129 8460.567739 9701.06155 6310.374397 8015.490482 9439.341286 8220.043724 23226.5746 6099.351833 9294.031313 6650.074572 5509.894236 22068.21988 7466.140611 6753.170303 5586.336007 7275.424868 6560.639784 7562.252919 11441.39572 7736.128766 8946.660507 6498.7695 7634.382595 8806.05789 8375.486258 6364.060214 11383.95245 7333.768834 4913.876783 10361.46772 6298.559253 9874.270288 7094.433744 8927.464598 5657.973337 6639.072993 5534.980255 7888.147541 6615.518075 5009.933072 10348.14037 8094.997859 10284.33803 9999.081615 7844.749571 7640.453934 9100.952145 7938.581074 9120.651345 6279.381671 8476.511624 11059.39217 9576.7507 6629.285957 6668.350263 7621.239295 7227.613274 11683.91946 7019.44041 7938.231415 9345.555371 6821.959997 10051.76276 6219.864761 5810.33183 7106.480578 6103.381388 7678.855606 7718.146017 8482.67139 8650.723425 8347.974572 8477.818131 1-Methylinosine 59.44196217 23.91485358 57.1432138 30.60096874 31.25904774 16.3370219 24.77371345 23.17107896 40.60818863 19.23222477 41.61740451 44.79755739 13.82820567 25.21868844 57.78621051 18.41293645 17.1852969 52.77826739 38.40589393 76.04277282 28.38317792 28.16980898 17.15017077 20.43246198 20.24642493 18.27663485 45.73385543 19.66561361 37.15768645 128.4047424 12.99112684 31.45928978 17.03421433 17.44199272 140.1542793 18.11921787 47.73344758 17.08946161 14.55512412 16.03512337 26.21711018 39.10526146 18.50989791 29.93105182 19.05452528 26.95967636 15.67942021 33.1801931 31.00271366 32.24912487 15.5161713 12.16740133 28.99226895 20.0997692 19.93871088 28.97252648 67.39934679 18.37463235 10.11063837 10.60885593 17.05015102 14.91942767 15.22149751 28.85529323 23.41995042 26.1516347 25.26561872 34.6432666 21.10568044 27.71911254 23.60122366 28.2714681 14.11438043 23.78415009 41.52187251 24.55404592 18.43714848 20.17830911 16.37521098 21.88564872 57.57368103 15.64147139 24.24403539 22.12516917 17.42015662 22.71657522 17.73737064 12.53257292 22.24922548 14.76527734 22.61631121 27.61767061 25.51391683 25.03163264 30.30395495 38.31446431 Cystine 14927.76169 20492.79159 18040.85434 11928.08804 11377.16295 8241.918248 11437.08874 10402.55399 13826.17025 7941.719654 18457.22031 27335.42299 15030.06059 21561.14365 25818.0955 14178.66642 9739.718569 24886.4285 18362.83619 20865.82884 19006.9624 11142.65205 16279.43309 13916.95168 11947.39752 21840.6903 15473.59516 9419.298926 12360.20409 15364.95076 6888.605659 15085.03819 9867.849101 7618.250105 19369.59242 7533.694576 26227.96322 6253.167664 14101.95943 10685.48749 17521.03702 15942.23851 22429.80603 6966.680773 14463.72968 18530.50632 13126.20364 16481.38664 9604.391765 12480.47775 11512.83843 12522.17214 12554.39705 14485.08161 13361.63465 15437.28301 16344.85976 8348.793703 9482.928588 7212.15661 12932.94109 9812.430032 12789.9928 18786.52706 13578.44277 13139.55981 8963.55296 9559.334941 8357.965734 10505.81276 8220.903191 9020.271683 6311.503767 24171.53792 17585.9476 11161.6037 9825.013333 12485.19363 18513.91575 9827.438497 21868.6136 11877.34257 18234.07443 16199.04732 13315.38365 14175.99915 12811.27151 6959.935078 16433.95603 7445.621863 7049.987904 14215.17396 14620.50804 12276.57098 17321.66445 15162.16173 Cytidine 18.55549681 10.2511987 64.12249711 16.76277912 23.99469921 9.075359049 15.07123092 7.268639643 16.75633301 20.63815074 21.97179578 27.51260895 9.004690986 14.172363 28.12348346 17.31791835 10.04321238 34.67363582 14.48026563 33.8619392 9.897864226 7.892704076 15.50765406 6.394114105 10.41253713 33.66482497 21.57165313 16.20038759 23.44962843 37.74265359 8.688748505 32.0591865 7.250455343 12.98377369 33.97583607 9.678583011 28.8532848 5.757640285 8.112947646 12.6793294 21.89286673 19.63952074 12.42027776 25.81716957 12.14020879 19.30339545 12.08447225 19.94968677 24.53124361 11.3903853 8.187667149 7.692291921 11.63791193 14.19903351 15.0055022 9.730276629 15.18169774 24.20972403 9.775922379 7.988141825 12.20618035 8.119705976 9.758038932 12.21214342 8.425901999 20.02629489 20.97579435 30.80058237 65.27872313 17.87896514 9.154405704 32.95598367 8.153819699 10.50320622 14.12300881 29.90167269 10.47566945 8.612168822 12.30765081 10.93134666 8.992525868 14.0930671 17.03871964 18.23997532 11.70215817 14.20983672 8.40295885 9.924468907 13.15402425 8.133606685 17.10527337 14.99377384 14.40722113 11.234933 13.12598492 13.27971296 DL-Norvaline 891.7088522 680.3801701 630.7061868 566.9880274 468.1208696 438.3541677 532.7156128 423.7014541 640.0222137 518.8266791 454.7613605 477.9342576 609.3900384 742.8208193 488.7374265 698.8793049 518.6416922 442.3662309 964.3001658 854.2830085 502.6731596 718.5421938 569.1211972 612.1826926 524.8069627 651.0713618 493.2780278 638.0646884 483.5654324 684.277092 488.2769818 701.8928493 533.2322677 635.7472592 545.0995827 763.1320762 556.9953177 631.2015291 457.1276262 620.3533652 1578.943345 696.9639016 751.7828925 632.2442719 621.0072492 393.3891433 450.6377849 494.7890867 447.6054715 714.2439269 604.1742276 634.9077067 580.6512863 593.4918103 579.5185852 575.719421 509.7573818 356.5138888 614.6659571 671.2216572 688.8313207 445.9101039 803.734927 395.1105891 638.6411434 869.3460882 518.9945978 544.4197529 630.6547664 647.1124695 446.3861739 699.9339753 482.8680734 861.4144709 1002.102011 632.6579173 420.7701039 702.667689 815.8689331 692.7575734 822.168784 705.8421079 766.7904088 789.2568993 885.4507078 816.3552868 620.2815893 489.6493251 516.5972894 547.5818763 555.3235134 634.7763892 639.5884546 643.9197178 593.2956039 754.0687455 Ergothineine 172.0040763 364.3956891 77.22121067 119.0393234 237.591438 266.6161672 246.4390921 202.7715727 299.9821848 213.1503512 193.5553706 69.34212959 226.0450061 223.1239731 282.4450424 383.5978343 142.387215 93.33469924 117.6931469 160.7405764 123.1469708 560.7633553 363.8638339 189.0878518 298.1706026 1604.545657 193.8017492 336.1241362 64.34810489 122.5028472 389.8530566 139.077526 1689.897031 398.9043737 204.2918777 319.9782954 408.6730117 416.5369687 888.7880576 710.5664087 364.4733789 226.8644806 209.724313 349.0362288 232.2877315 121.032161 217.9402343 185.9195953 298.8147118 592.2714653 866.2755234 448.0524891 289.1727134 128.282502 252.6305346 304.2705524 112.0328188 235.0323865 503.387248 698.6913766 544.5895078 420.4652251 379.1417083 101.8254308 548.060652 884.8177002 181.2052743 308.3885005 322.8185194 596.7692794 213.0696103 649.1253241 395.9777191 352.1143775 184.4128408 787.4299487 348.1438116 179.0267742 370.4923744 440.7601752 2242.443867 466.656442 458.2633407 1716.50539 306.7942996 678.4980878 620.4326274 307.1121934 459.6188499 543.5143828 415.0347447 348.6966785 369.0106001 317.1401434 336.2750978 297.8349182 Ethanolamine 543.172429 280.0155178 486.403613 476.0314573 288.0612675 477.0735445 275.0013327 653.5895324 492.2517073 385.8046714 362.4170213 416.7629599 453.8862924 288.4596799 460.0653379 304.0110639 385.9376747 426.8137863 498.6864381 347.1089434 245.3458711 356.1729227 247.5913743 364.8239732 367.7881509 576.6630815 536.1037924 496.9829345 346.4308591 345.4558514 389.6071813 299.1143286 401.6309792 451.3517749 509.0907595 390.7693141 318.6951187 456.7298915 326.6102619 423.5050083 244.2456386 327.8744238 407.8875581 415.5668598 435.1983795 414.8577414 289.4208094 430.7173172 255.97101 384.7815174 409.2442937 323.8548264 352.6102653 387.7093478 399.6273356 361.168363 173.3552251 351.831122 341.7211576 398.5582124 345.7723884 340.1645464 299.0935395 273.6145202 363.0500512 525.5864423 371.837248 497.4462267 571.8505757 596.37544 440.7558118 358.7367173 417.6539651 413.8168129 539.1249351 438.996917 230.8882538 395.9760275 372.1683144 401.0034215 296.7290625 478.2517598 368.4135415 467.0637801 377.5123044 402.8397592 323.8764374 421.4441147 764.1072038 524.5416654 703.8384621 452.6837996 387.7901232 461.210525 392.146181 312.5553236 1-Methylnicotinamide 25.61727043 25.17295729 15.79276362 6.882164712 17.01874783 10.16576065 5.074453873 15.56579793 14.70976726 5.364464734 20.88837557 8.095900052 9.034296408 10.66600498 17.07352257 27.86422651 5.899979804 17.76352855 16.46968013 17.42086885 7.556028969 16.24232434 8.926265726 11.17296492 5.472164223 24.16235499 10.04194597 16.93319011 6.405989631 17.77109722 34.26930753 25.37414704 12.96857653 19.65517817 13.9953259 32.99085845 7.555565217 10.08582596 11.25253102 8.159396111 7.682752427 13.22271474 7.308634775 14.43890739 18.69494204 11.26466071 4.231942624 10.56335418 9.732195503 4.76453555 11.64281767 5.165033477 10.37498671 12.46574657 18.53219402 9.415837525 9.694575229 6.833077722 8.821155864 7.765610647 14.89032231 13.98013726 16.21260024 7.294613716 7.79540225 13.13072661 12.49471293 9.071979882 9.758153293 29.02747871 8.724430201 5.764877207 9.519555034 11.37926044 6.624729765 17.8092654 4.880171236 6.311341978 9.388824516 11.10165243 6.024995422 7.415594072 7.245824271 12.59709431 6.596957114 12.81002011 6.208817286 38.9398058 13.92239208 13.05501999 14.86009017 14.9073935 16.94440559 10.18093122 9.398003749 9.436067162 Glutamic acid 21818.98766 49731.62701 19086.0508 18687.82502 64206.75431 19371.34531 10623.89561 28466.13569 16234.83076 24552.86991 14083.55154 42075.12209 13170.29209 20564.35943 42094.96434 35229.97152 9910.35072 7412.076864 53976.97052 18446.07795 9849.442018 15261.0182 27308.06223 28109.47129 11058.87742 22361.6127 17741.07795 26550.36482 16214.95446 41494.27288 6746.787681 34519.63516 12369.59692 18778.38731 14881.106 40261.24758 10337.72911 8199.141255 11705.11509 14169.0588 10526.54673 7567.829074 12092.00695 16697.99076 13197.81202 20551.84311 6436.580697 13221.51451 33985.11173 10948.10957 15704.14955 17938.246 10993.6193 46184.59865 27197.66602 8274.395864 10179.74905 31816.29317 7553.420008 8121.04294 10697.48199 5850.907693 15144.41859 12586.66888 10451.83312 26836.01317 14494.81259 13038.57447 12242.92115 21887.16838 10282.99658 20507.16599 10594.20107 19775.06322 17223.47165 6288.115573 7437.801901 10654.39449 15461.83198 8421.152402 14185.1985 12253.63689 10591.50941 15814.13547 14127.40156 15634.97747 7642.399747 7436.105388 12501.34297 14303.35364 17922.9377 20696.64319 20798.59567 21647.76446 21549.27973 21203.57262 Glutamine 112717.4766 118280.3649 149571.7003 122561.7579 72893.58959 95867.47411 135433.1039 93141.03604 120157.7479 106688.3516 127877.5442 90854.78522 157445.663 109013.3242 74840.94943 92475.91043 79185.58856 123533.7961 143414.7404 112965.068 131807.4932 164029.6384 93625.11147 98312.09796 205446.4965 365233.4503 113160.3991 144031.4564 156137.1726 91845.24441 106999.4124 107747.8281 131914.7343 135008.4729 115542.7617 113281.3228 92264.89354 107222.511 125065.8639 121233.5346 96556.00055 142612.4536 120371.8311 170229.896 142086.9979 135608.5448 151226.7244 135451.4042 121604.6431 192489.5737 119752.6325 107025.1746 180370.4168 100423.5609 97852.21538 120775.2836 127585.8233 229811.8213 129760.7526 100021.6008 129943.6506 127340.8109 132350.2775 112966.6983 123559.2714 134650.8458 118451.4748 126376.6763 149546.9424 109580.5054 112857.2152 113980.2429 87592.5385 133866.1565 151569.6949 148757.2887 130320.7297 156154.361 140425.144 131925.3942 155961.4235 134731.108 143893.894 135893.688 134728.4971 154044.0554 143664.4308 153374.1225 146884.3947 103463.5496 121092.1521 127461.525 115533.346 115751.6466 105367.4186 160518.9791 Glycyl-valine 403.5820529 451.0642929 64.08499667 589.1415024 573.7536863 854.8594184 92.50381612 807.0155612 142.9404089 303.3119962 125.6445674 156.6834078 143.6200502 80.99513263 1414.718874 1978.918713 328.2140783 85.67163727 555.4504362 354.1557365 119.1808345 263.5926256 1496.336189 804.6104565 244.0268295 116.4272165 535.3026246 652.6738003 166.2325643 819.646806 175.3708307 473.6972836 135.7355789 245.1990503 363.7586392 597.2711564 163.2420855 129.9886 116.8209293 119.6089681 101.3855961 60.91880417 846.5536831 136.8410008 227.4081514 413.4431167 45.67521389 148.2541679 1818.138342 77.66515942 219.2500306 477.371526 36.25745707 1355.832124 273.9350097 82.14378999 79.82177044 225.0230205 141.1458456 57.32501779 107.3830802 115.2966943 308.2613458 103.0966258 107.1825505 645.3016333 281.7833259 195.0573828 516.2464946 786.5137111 313.4790071 738.3740559 145.1608972 605.856381 175.2488922 109.2208221 111.4645825 146.1463534 153.6367522 72.92536134 121.0794329 112.3811022 80.31311787 261.3431602 149.1858764 145.6165002 112.3135483 158.8298506 136.6184514 303.4260158 1109.521714 483.8016944 490.7068875 395.2833085 430.4544475 430.2072377 Guanidoacetic acid 175.3498667 566.5901182 461.4483983 234.3542979 175.8703971 51.68670659 136.0422332 205.7720752 591.6707994 289.8018357 69.95041551 285.0984713 647.5241057 179.8458164 125.0713714 106.9220638 16.29516478 209.1054673 340.3998721 158.8108034 127.3771328 358.3911523 34.73050733 98307.11565 154.6815272 309.8009859 162.7134293 704.8031422 149.6321349 352.4944234 355.4950678 195.8361252 359.4203572 231.1788587 160.5713321 225.4126611 140.7503482 321.8261599 297.6612365 304.4143652 249.184027 380.5219087 286.5818278 393.4867362 383.7413543 604.4993708 455.2388864 442.9186498 179.4895077 337.7184337 343.7302791 125.7747201 359.7365479 19.88260985 191.6905114 84.6383465 130.7419902 418.5873822 310.0045126 323.0480653 482.9589822 509.0237788 324.8445936 494.5946474 332.7588427 757.1113269 702.3686514 171.4366565 259.2345062 427.2528682 393.0516291 280535.9087 469.0758448 427.5063961 526.4954276 509.6651515 530.2310444 252.6956148 293.6945981 263.4422943 439.684609 542.4351997 474.8705248 271.3941846 342.7299887 770.4952054 434.3610381 534.4481751 488.4837205 204.0526719 275.3414568 259.0332355 385.0132745 266.7839512 313.2652355 292.2232966 Histidine 6929.630663 4711.110816 4639.350122 4200.861345 4985.678472 4635.439166 3304.349469 4175.878512 6357.374452 6321.115315 4466.750883 4915.526041 9177.610912 6063.314722 5073.476194 4625.092759 6014.169834 7454.6842 6315.521065 6669.982503 7299.063273 8882.08013 6537.285822 5451.133444 6703.833706 7689.845119 5881.767673 4663.794774 6604.138454 5659.792192 5433.470415 5897.036987 5150.132661 5481.462638 4830.541009 5419.584088 5034.476029 4496.894033 9876.727053 7392.438773 4167.859337 5472.089078 5964.221411 5993.783966 5205.735179 3802.861781 6866.713198 2689.698625 4974.414894 4605.414276 8545.123751 5343.431577 5709.626853 7174.030852 6167.410881 7003.995709 8225.681138 5465.623151 7207.451198 9495.234758 6440.089353 4868.345905 4828.719921 7787.927255 9149.801835 5939.852324 6159.330245 7706.086568 5026.9311 6248.440862 6263.2312 7857.72303 7659.708938 4668.535353 8293.579458 6845.656701 7304.726862 8254.951013 7016.947649 5332.772856 7747.183795 7766.891011 5772.25406 4082.520954 4845.414995 8394.522156 9033.751528 7050.791455 8443.613853 6113.509984 6684.977396 4365.289492 5292.018977 7609.756879 6633.960586 5800.196158 Homo-L-Arg 1304.449217 497.1485561 820.0561388 540.9621826 617.7269113 485.5951679 538.8507854 423.3000557 648.4221298 568.4214659 898.5839168 796.1702287 584.4077314 684.7318106 1102.329826 375.0977132 1104.555734 1327.353191 812.4011226 1275.158033 615.2533999 453.1945936 481.8769361 517.4203929 715.4364035 1268.412073 722.6331974 436.1947145 685.013387 1512.548339 460.9317181 878.9062807 433.6624773 528.2288327 1350.908658 446.4591702 757.0410865 567.2233888 596.2623804 624.6056803 428.6285318 526.4176925 460.4931655 877.5862948 737.1691372 523.1992727 1534.323044 733.0469838 487.430123 865.2362772 563.3904568 346.4364743 482.3259309 432.7453488 674.3745435 616.242575 989.2024914 392.9984795 563.8393836 711.3992655 411.8810225 578.0210747 313.4342818 1105.761368 882.1642479 803.4406979 508.6900135 971.2428321 375.2844574 650.9096375 585.2042622 1114.151885 720.3139222 598.2166694 795.6199192 953.9096762 497.8457596 399.2922785 765.284412 632.0977472 879.9446268 497.0801166 694.4742533 476.1065743 446.0303168 1004.456078 682.5447834 529.2047875 682.0609813 416.6462503 600.9534704 549.2724647 573.1485964 789.2313718 706.6693523 666.6795018 Hydroxyproline 1079.041712 1564.84908 6781.536159 1029.30582 2244.013599 1173.921114 1401.92808 1812.662115 3556.037246 1598.052433 2153.040985 1810.55533 1922.920648 904.2714913 1422.502668 1228.814461 883.5927665 3435.503925 1895.925383 955.0613901 1800.009463 1966.403402 1325.035047 1193.333545 1170.236268 2472.024491 902.6016781 1735.771979 3086.890127 1325.981509 1783.535855 1128.570374 1545.853863 2345.977783 1573.953508 1420.125794 997.9577934 2040.280426 1910.138333 1688.274319 826.8612444 1530.582164 1125.700567 3622.14628 6106.456921 3102.78217 3016.858437 4244.148424 1349.675107 3321.347904 2810.827123 1372.540207 2014.241184 1416.868195 1155.94512 1251.840809 1315.177992 1405.272977 2709.550374 3869.63006 1828.584311 1856.810407 3408.544198 1927.08572 2375.494409 2234.085222 2572.555305 4349.820817 1549.20931 3086.20416 1930.206621 3706.010734 2120.418826 2847.509056 1883.104932 3672.200103 2732.658015 1755.511857 3202.726378 4989.464089 2813.755293 1523.827574 1358.578335 1464.201537 1543.268325 14528.58022 7451.44132 3552.95458 3575.568911 1657.53405 2236.629421 2408.161925 2372.612775 2380.581877 2336.166444 2477.486843 Hypoxanthine 2673.211266 1822.504241 2159.633861 2360.026064 1818.033216 1476.83361 1848.324198 2418.133387 2308.968601 1916.136412 1800.988354 2754.155488 2771.301312 2679.189515 1867.798592 4156.920544 1848.630514 2781.082318 5621.423573 3942.781452 3475.100569 5943.1812 4655.913441 4714.567303 4706.813578 5700.498045 4599.078065 4045.653875 1966.959264 2554.681406 2637.409186 1825.025849 1936.375992 1766.678998 8887.180087 2220.144096 3104.579263 2734.668431 2153.877707 2546.856262 1188.318608 2432.271016 2245.479073 3040.991369 4247.66053 4964.523996 705.6507739 1920.631751 4140.018142 968.0816959 5147.489604 7064.117269 1125.922662 3377.936858 4936.549221 3156.15023 2274.503982 1925.996641 1863.606611 2068.263848 1012.881078 3126.282484 3481.972043 3750.735447 4500.784214 968.6665728 1547.643792 2591.416849 1908.446155 2070.442325 1745.483492 3050.36238 2772.783085 2736.187071 5077.231566 2895.905382 1449.184044 2809.783938 1638.898647 1481.345536 2042.811435 3994.633046 3112.318187 3427.646324 4622.054336 1050.275214 1003.327538 1346.803519 13625.32986 8204.121007 14304.50152 3188.241841 3223.530195 3048.508661 3354.254534 3297.506547 Indoleacetic Acid 184.1195383 159.7737167 524.0764821 406.7793513 1974.704018 60.55649377 14.68564273 225.6998803 589.4295397 219.2808068 207.0943541 667.674896 135.7346054 82.22244464 81.98472575 504.2825389 41.92738709 328.4359986 378.4496611 148.9031691 420.7699629 130.6921547 158.991942 114.4887115 58.14805373 207.3742351 387.6984397 399.0210724 492.2040934 414.7581816 316.8987688 350.8956862 259.5898285 150.5118722 420.7798044 161.789259 66.38083261 596.9861662 170.9174149 197.3698704 326.1155587 290.6937466 247.4293975 411.5491143 141.6374766 215.5296232 948.7098519 572.0732321 73.64961124 335.1885094 309.3674382 100.9817892 266.4847278 241.1590315 178.7351846 170.9511761 128.532263 169.609458 155.6358382 243.801819 650.569995 198.5188382 223.7528419 397.0295712 326.7113953 404.0990538 291.0012097 670.0048296 694.3867059 329.7326293 362.5440357 535.1681272 110.3174906 253.4126819 319.1258953 276.4818337 378.2110298 313.3905303 547.3404614 386.7017588 479.3562346 433.1502435 465.4370076 381.5361766 302.8096963 189.5719254 574.5201525 389.07424 495.1214733 130.2580924 248.9124731 338.6813711 268.0579616 349.0775006 335.4158073 327.7814592 Isoleucine 17131.15552 12147.08708 8836.974695 10040.43354 9265.451857 7867.384651 11834.72111 7322.56276 10524.91099 10440.55532 7059.366371 9405.079262 7457.270346 12609.35592 10556.90946 11415.0985 7436.039505 7640.160021 16842.37597 10041.61026 10275.573 11004.38459 8475.21004 11451.15058 6758.386213 10115.54392 5535.577689 14522.66483 8273.277013 11451.15822 7144.552076 11734.72122 7577.808862 8282.354868 10342.94899 14161.80852 9448.426252 9852.665566 5893.504275 9595.449877 33621.0459 11915.05115 11839.02347 9971.930994 9563.454898 7973.694231 10971.31794 9929.964025 6007.91621 15114.71043 9174.365559 8441.953549 9637.511924 6676.489344 9996.167336 7115.583433 9249.359841 3333.170014 12375.94141 10479.04271 10635.60198 7247.054728 12409.34137 6065.651702 10537.43108 14288.15616 8169.487621 9728.945368 9599.541595 12923.82038 6015.564454 17528.83978 7722.860632 12553.25673 17397.29741 12796.52519 7298.134812 13268.17348 14556.68504 14290.69904 15776.35158 13186.60074 13094.71887 15487.25569 17734.08276 9830.549199 8933.569672 9047.440673 8011.078217 7893.726798 9544.454911 9647.018683 10920.42358 11139.00146 10519.3665 11506.62604 Kynurenine 1672.417745 1158.334904 1903.324389 1376.906985 2248.114592 1021.209081 1420.214169 1319.377437 1156.070992 1132.988796 32.15769833 2090.503809 825.5590998 1533.69061 1660.361535 1577.915138 1285.255561 1962.277506 2526.531877 1846.881739 1444.817999 1042.189121 881.9575736 1055.960883 1537.364739 821.8165528 2335.471539 1436.031233 1742.584793 2283.382313 775.3259603 3212.266632 1015.430792 1780.958889 2622.068058 1579.406657 1449.76558 1037.529103 947.8317558 1235.144525 3581.978702 1544.148713 1144.554038 1362.040298 959.2164258 931.650411 1278.674005 1265.144841 1220.863014 1711.882954 916.291904 913.2669132 991.1173533 1047.011828 1097.115694 1187.707557 2004.708809 1773.666299 1041.362682 519.5592936 1522.228838 971.6874849 1196.007 2098.98005 1095.33138 2421.743551 1205.002042 2178.92297 1593.979789 1580.451162 1161.246904 1776.584006 1131.430337 1417.090542 1817.639554 1262.473493 1012.562181 1408.696178 1452.111831 1201.341024 1870.31537 1076.641918 1469.656081 1654.28279 1592.152069 1197.418041 1648.345075 1028.200751 1581.878492 889.9975154 1252.328528 1296.858483 1539.846025 1244.935962 1244.93329 1918.806193 Leucine 44123.74875 28568.51214 22821.38227 25870.70871 22761.01978 17657.66448 25931.57623 17459.68061 26028.6396 23770.62154 21471.21156 23837.59801 23474.1124 36370.86241 22521.09116 26644.87969 21880.26069 15336.01315 38960.64552 29022.85488 17674.57141 26718.32883 21536.8099 28208.2708 17247.72949 23462.85733 20976.57195 29907.62456 18408.18909 25835.73505 17489.49428 28350.36531 19108.79437 22850.73636 22465.4692 27684.03436 23022.49789 22482.26875 16074.45523 21565.73208 70273.90622 29613.28757 35089.32006 24035.7083 22110.04649 17154.2726 23314.91317 20911.28943 21549.70868 33330.81196 24901.77427 30911.5231 22430.34658 21883.26178 29756.87027 22913.9976 21580.00587 12864.39646 25153.07942 21723.24476 23848.73058 14048.54551 26155.37434 13118.54758 21944.84668 34206.6613 21359.08751 20587.79919 20059.6867 31287.52352 16326.86549 30910.27083 13031.48397 30897.01749 34810.87644 26807.99324 15014.1413 26786.38102 32371.13674 27086.16205 37119.80006 26156.41241 27310.39055 38458.02743 40054.26945 40111.96297 16816.29198 15964.14514 20286.70985 18898.60945 22802.5767 24659.88665 24291.54342 23314.20582 27064.63431 27135.85562 Leucyl-glycine 8.052548189 7.433353681 4.752845058 2.912968963 1.443844237 2.737017932 3.004555245 5.491455796 6.881005401 2.350433346 0.611617879 1.45044919 4.930698228 3.12709056 2.90053516 4.686729101 2.861633129 3.048350889 7.288674782 2.798943891 4.529236634 5.542224027 5.677262183 2.272651575 6.366089134 2.495536835 4.752845058 2.20469276 2.913880972 3.086005205 4.984028681 3.891937868 2.197376785 10.1106454 10.09914506 5.807864095 1.942924129 8.0051833 4.065017215 0.074309884 3.718342743 5.641019619 12.55052697 4.074852458 6.985988448 4.216218783 4.929720591 4.945442227 5.163128258 5.421641494 4.929720591 7.504804357 4.929720591 4.522327914 2.539302929 4.945442227 2.497014912 4.929720591 2.787242527 3.422910916 8.184920546 4.422442115 3.45216587 2.165820783 2.835166611 8.231531847 2.433788701 3.259014957 6.06367288 1.948175652 2.933460524 3.702860996 3.177112458 5.14446647 2.525867175 5.421258645 4.263853958 2.650955015 1.653835515 3.437215692 5.174620434 1.257172246 2.650955015 9.326647406 3.349315776 2.650955015 0.798631659 6.537813418 1.694057004 6.907932664 5.456558819 14.42716884 17.84943072 11.86396822 9.700795074 11.84858114 2'-O-Methyluridine 7.506539372 7.550829454 5.884464038 12.68656281 27.68855543 14.15746572 9.78916963 8.517658663 10.62280263 8.003804063 16.43182475 9.775043116 6.738405111 8.028401669 7.726810295 12.55762629 10.27599413 6.773756752 12.08096435 9.300234011 11.37508506 4.721771729 15.45772106 11.49022285 9.413399493 9.975494569 8.165021113 5.866726033 11.56477984 12.02086839 9.8519269 8.998083557 8.998083557 9.568545753 5.963825391 3.963892528 5.573432071 4.644331757 6.697818267 11.61815404 11.86920904 12.60350328 4.305204296 7.241383578 9.568545753 11.61815404 4.291085221 10.83112162 10.83214938 8.274933208 15.1517981 8.298824673 3.139169907 9.455893721 9.763171427 14.81730263 13.30216272 4.949121347 5.117287741 6.805653225 7.824394137 7.832653601 7.086679628 12.58994503 7.656360698 8.284217539 7.056717134 12.33175296 5.720345126 9.187062425 8.837271798 5.012561911 7.832653601 8.355925129 8.355925129 4.792011997 7.832653601 7.604311175 6.559122992 8.4793238 5.811102807 9.174433012 10.95916663 3.777186401 10.36264091 8.355925129 7.832653601 10.61246223 11.5228684 4.56907394 6.551857386 11.06819281 14.84003566 7.03319691 10.12007196 8.464568892 L-Proline 14460.85783 15485.33956 19644.5 13351.78748 19417.63688 10872.13612 13090.27819 11153.75352 16257.85234 12047.45941 11943.31088 17100.66817 13875.46959 11533.31995 10980.77628 11491.1147 8037.910929 14338.17168 18584.13805 8608.776192 11012.89639 14274.03838 11192.9465 11023.85586 13463.49837 26618.7462 9265.891909 18173.01796 18239.88103 12128.03084 13022.50092 18451.50232 18301.79251 21238.40947 14710.17539 12970.80311 12893.90358 12288.98536 12822.29889 12967.54882 11054.43374 16671.97183 13196.5234 31822.60401 18036.34306 15842.88759 24089.38566 19740.35687 11832.36956 25939.44564 13151.3531 12380.23859 19012.21175 16557.36423 13686.89803 10979.72109 14336.36604 16878.04038 14549.02173 13233.76825 16986.38946 17253.80207 22560.76521 29720.51437 19873.42051 22592.85146 14009.7164 26715.38468 15835.91973 17676.02542 14839.99371 22316.11043 11906.76124 26130.64135 29397.80112 26738.39273 23559.87086 21778.82434 16886.86127 23689.82158 33518.47853 20385.93686 35263.53169 22979.41972 27958.20018 27824.99391 19454.92897 24223.2545 16814.22205 13894.91813 12404.10546 16807.14556 16368.81522 17161.10415 15960.17048 21589.2277 Lysine 107657.18 94915.03215 92463.63576 81004.33298 49048.70395 42522.68854 72680.155 51023.47731 76457.26269 89662.79131 80187.73967 83720.0662 70060.68405 73233.87173 72337.00517 52563.38008 53654.76333 32530.62946 102994.5236 56502.5896 63650.25234 86627.90366 52351.68099 80387.95677 56778.72682 338121.7253 68633.01923 79397.16969 65109.12109 71251.99936 47677.71276 62458.8137 75325.82921 56744.87352 52249.43501 90459.51921 79572.82728 53854.51154 62972.75958 93620.77633 84568.44631 94497.56957 67658.71689 86042.96554 61688.07738 69820.13881 59392.77063 73651.54756 64181.74865 67001.4294 73417.98051 60439.8113 59684.86664 67022.96633 81565.44588 84523.3463 46750.18437 45121.86828 74386.05144 61959.99085 87954.83935 70758.57155 87695.01264 47617.62777 57504.35756 91420.60473 55042.26184 66380.67478 79427.01582 83064.25725 35071.07048 66276.66893 36262.46337 181488.9992 107957.6635 93634.47387 47780.30983 83970.05369 87968.37707 79428.93766 112600.6353 108444.7957 99406.55283 89861.4545 77614.98137 107573.6367 61079.66489 43403.81956 90972.50729 52838.21042 62648.27546 67537.65001 73011.60277 77916.53071 92160.76886 80031.4392 Methionine 8687.910208 7799.365958 5439.361029 5433.943143 6723.012119 5276.427605 6489.657555 3462.04936 7041.73609 5513.986853 7498.31859 6077.829888 5139.568675 5229.182137 5511.88397 6114.996654 3976.392417 3633.52383 12756.32902 4634.685928 6554.38508 7894.019976 6341.894242 6097.987936 7143.026374 15769.62442 6343.048871 7601.861277 5244.193092 6633.957137 4890.49247 15154.34147 5936.485222 4975.50029 4986.259515 5639.625239 3843.997971 4846.85112 5315.974938 5060.090442 40148.86233 6043.843334 7767.152704 9034.521253 7032.4074 4763.685094 6186.975154 5567.009581 5475.422873 7865.6648 5474.207509 8492.479013 5116.191745 6327.551606 6136.337622 6730.878496 3879.36303 7782.814354 6123.471791 6277.402274 6365.555603 5401.702119 5128.911182 3802.595898 7154.769427 7431.290095 4448.414394 4343.017486 7150.70477 10379.75945 3920.948917 6105.084056 2653.455186 8314.372046 7977.177249 7630.124552 5535.17017 9017.633299 6096.449447 6695.083012 11297.39434 9076.229503 7775.759779 7741.588953 8963.155538 8330.74058 6355.796935 5028.471121 6218.462585 5560.70806 4835.520546 7495.506396 7037.190211 6562.915526 5945.23314 6852.063353 Methionine sulfoxide 120.2218591 58.72639868 92.5671012 73.37898265 107.7315787 150.2688517 74.25356474 87.73061965 85.61354326 117.0138389 200.2767612 103.2934061 48.93103718 68.45624778 77.941854 143.995979 64.23283943 59.01668768 85.54920218 142.6883949 79.45745827 57.50521806 98.39965001 73.04360022 58.34980077 108.5137743 70.00928205 55.09716746 97.99487487 91.17578226 51.83528697 217.2069015 58.51689974 63.22510393 131.5700786 86.87864942 58.29733852 40.69226392 56.71852844 42.13982244 539.6687441 74.2660062 81.22031933 66.25851455 89.41655263 65.82394758 91.50636182 59.87203293 112.1349094 104.0357288 49.299025 74.45203581 59.52976111 88.51075448 85.55336924 44.24135955 89.64320664 115.5551853 57.5561497 87.27559582 90.7362419 76.2641029 94.10603466 78.28606963 105.9475969 117.3400924 51.25185354 61.26314649 86.32563856 65.33544204 85.40075391 70.64511648 40.96533539 79.97195435 85.89522174 127.7079297 65.11054039 92.82641682 76.04142663 90.51614933 153.6872453 100.7026388 84.91537173 74.65762347 81.20174822 89.92567767 113.8917926 156.0413734 48.85949708 62.13017178 48.66490048 89.5049437 109.8581929 79.73473012 96.55608384 84.10796886 N,N-Dimethylglycine 104.200168 44.42412517 166.3750254 45.31732124 70.09220113 42.70272819 30.12572646 25.92664963 86.14851316 61.31456348 46.81189336 61.38677799 30.27567709 33.0924109 54.1152316 19.52044009 49.68556448 96.46246883 81.18293398 67.78986085 24.74496431 39.64464398 16.15111136 40.30270217 22.20087727 21.55928156 35.30346624 56.26177621 86.52393826 59.49856852 32.00853787 35.17949279 56.1592824 41.31745459 136.7087749 47.33569057 123.1197528 50.53039958 45.10669047 35.60201383 12.32799364 57.74973104 30.18339944 55.42378826 77.57603055 82.06963823 61.94359211 70.56778274 48.30389414 68.05315983 51.05601577 21.7021812 58.90894291 20.39868333 59.98477495 15.13860425 26.87477049 25.21188647 55.78153377 45.36840197 50.91956019 72.31857465 25.71526331 52.58400794 41.68798337 103.0521106 46.21333609 60.11452481 51.23882082 78.25658812 56.42712698 59.57178432 28.82516561 146.0138948 89.56818283 33.18227337 34.71715879 57.49715002 43.96960478 73.29634153 149.6683517 69.86495998 92.29790991 47.53058493 53.74495008 42.67877498 106.3231047 43.53306731 64.67601542 33.83620447 30.96132858 48.3321829 51.61898798 48.12799714 50.73311234 87.99223363 N1-Acetylspermidine 98933.84712 7377.060189 32642.55269 37012.96231 40589.21822 31144.70458 11128.6669 12181.20732 6667.103469 31677.62711 87446.33696 40288.7668 10345.27544 24883.26429 36722.88226 15222.10669 32099.68554 12053.90877 17658.5073 34595.82921 13695.92562 8453.561544 33895.80663 12014.83262 18288.33214 24261.23113 46845.33675 6781.456463 32444.38995 68713.77701 4895.917966 44968.49393 9076.972675 6663.457684 22738.36896 9340.071858 49302.31171 5513.451742 9279.498187 6800.635819 32634.57131 25249.34916 12025.01183 9990.326528 6839.211876 9604.646334 8417.86092 10351.58865 24669.73003 6095.032101 7102.272151 8208.276145 4425.308786 10754.38071 22911.8583 19976.05398 25641.22415 7657.510992 5397.793626 6345.737868 4693.318447 4220.968016 3459.493136 7943.645362 5494.955851 9926.707667 9936.185789 10966.42822 3446.396321 6588.774992 6768.207001 6556.807461 9734.816098 10095.54254 9734.881221 4709.04565 6501.843918 6464.144169 8697.710716 5991.871124 16495.59889 7423.574781 5404.57568 5094.675854 4402.100168 4377.925124 6513.910708 8018.138588 11689.53808 6152.636463 5916.085537 12267.58227 13041.1274 18655.84303 21688.61453 19701.33609 N1-Methyl-2-pyridone-5-carboxamide 504.3234343 724.2156851 361.3626189 145.1729252 591.8568145 451.7805637 31.7651298 377.5225973 163.2963816 114.1877829 701.7824319 463.3743976 240.9833056 610.9827037 839.5163245 156.6134234 143.9521662 758.1624385 780.0082755 965.6988473 107.4957055 775.5036338 611.7713598 282.6046918 85.495212 1000.139789 647.8415605 148.1953159 105.8172855 1178.567476 302.7162553 460.2159418 191.6628775 297.5775814 336.1101251 638.7791018 315.3381496 92.30166063 455.5931294 252.1912943 297.6572518 164.5130983 67.85575706 402.74562 242.1728366 167.3210435 102.4311058 223.8707637 123.6307215 247.3455049 412.9373743 48.48394982 216.3721555 310.0687031 605.6340403 758.7625342 1176.163388 23.40626666 350.1234105 290.1245085 419.0098086 215.9468619 275.7634257 446.9910912 276.5394751 348.1299668 178.6455379 396.2460398 219.1187981 381.5925464 167.7077741 46.63026704 203.4978628 300.0990328 241.553984 623.2136368 129.5031055 128.913854 420.6272738 385.7952148 173.6594479 466.9195231 197.6207425 288.3860396 158.4041377 317.6736678 186.7876238 301.0436456 337.173078 100.2141694 119.9991003 441.5798713 385.212579 429.5070845 421.8875396 474.4077394 N2,N2-Dimethylguanosine 19.65382018 10.23173543 27.76939607 17.34468561 16.35772589 7.326540651 11.18088285 12.46325633 12.42303149 6.896725701 11.64800338 23.81870722 6.166443481 11.97776585 16.23218946 13.93791603 7.495541901 20.63077039 14.50049512 32.65778322 12.40206129 13.98952341 8.998535716 8.236190963 9.59065866 8.621051028 23.66228765 7.745726871 16.66962049 39.49441555 7.186431817 25.11716198 8.087590215 8.635500935 81.83289962 8.94880406 15.82947899 9.020536598 6.78114456 6.803138382 17.29712806 19.01268142 11.7294178 11.98264435 12.12731778 11.51229398 6.430926426 10.55721738 18.61806437 11.50011163 8.39113481 6.712885752 8.46423403 8.866542046 8.186609811 10.14046555 22.93925814 17.90638259 3.602131675 4.647692443 7.887809438 6.568393777 6.838845638 11.29399699 8.389912999 7.160018104 10.39159932 11.43604885 7.242415739 11.892542 7.835063401 5.608078614 7.095791544 12.18723742 11.54965301 10.25839527 8.871800673 7.483168133 6.988982725 9.300859015 17.64022741 6.719083865 9.772502942 6.509877 7.024099587 7.522989651 9.66325433 5.736574276 10.95330913 8.099435054 11.92128635 13.62528853 11.1948178 7.748317553 9.490296009 16.38484994 N6-Acetyl-L-lysine 112.917912 54.3230031 65.58381573 64.69780077 75.57315575 49.86293646 85.79628901 45.71133346 61.67181313 56.71134159 54.89339967 48.58125845 36.6410952 45.65605559 46.22263982 53.54248447 27.40799916 64.85626477 79.95642416 57.70665663 42.5633053 47.76141931 49.88623078 48.84124323 36.58454273 57.41753764 43.89663779 41.47092528 64.72048948 78.02782377 35.52047453 92.3260476 31.35436678 35.73497148 84.85062899 39.16690144 64.71952584 35.85252244 39.11644268 34.49390824 52.52110681 95.31428381 49.74071297 66.51305073 58.79929618 45.91751909 54.00807128 63.27544336 81.13549215 50.61296096 41.48267441 49.82349474 41.3863973 36.3961712 56.43572346 43.79517918 92.48717642 61.92396231 51.27666772 62.5588754 68.60594433 55.88995483 47.96209664 50.45147347 59.51743765 62.25638479 51.31233634 44.92713518 62.04538744 52.44110511 58.58803187 65.92694727 35.65650035 50.4067264 61.9371145 67.53626197 53.00154998 36.47411692 43.28758501 73.57800194 146.3788555 59.00370707 66.59912009 71.60059156 58.05728355 74.04004886 82.79102043 47.75000315 39.468011 45.42148437 53.17648978 50.34695956 59.14258787 45.42656479 52.6449819 80.30818605 N-a-Acetyl-L-arginine 20.38068854 19.10788353 18.60971514 13.68199181 16.92531375 4.832902978 4.391211914 5.325584227 20.52363267 10.52903141 10.37637279 12.6781169 8.283752289 10.28083174 31.50754521 9.772657927 6.896171814 14.86204382 24.87225679 14.11745828 9.218731157 19.37466144 8.049679276 4.789643833 10.43980732 44.71452482 7.553047805 9.79866905 11.59504024 33.67565918 7.471758186 18.73197026 11.80085899 17.30290429 18.03145566 12.79761415 6.215946416 10.23961191 13.10895761 19.33950576 17.28416553 11.72484532 7.028844875 16.95853214 34.06851591 12.12483638 7.557866297 18.3351088 20.61609717 12.8596107 9.275065498 6.17379965 8.565661415 10.49247069 18.14228189 8.73579573 17.27853038 15.60469755 11.48410842 16.32905171 10.58348052 16.23609584 10.96603129 11.74531762 20.26073742 24.15582674 14.83216851 5.043122145 19.60797875 14.91167547 10.82810489 19.15456063 7.628128166 15.49659111 21.53548233 9.45698408 14.00408865 7.232494035 15.61898756 8.781373884 26.14307104 28.40201513 16.71420001 4.780832477 10.16237768 29.89275043 30.18012318 8.345920537 11.88511567 6.421282636 4.340896404 16.44373314 15.74962336 11.51209554 14.8798005 21.20530791 N-Acetyglutamine 5.189515977 5.748817726 20.04887279 13.84780327 11.63011612 4.744315135 7.409111973 6.254408433 14.35059498 14.05428179 8.179344667 13.86258949 7.813655807 12.14002406 32.18002688 9.065438223 5.265773391 20.37335138 7.359978131 16.21632873 9.05158248 7.358611328 7.050798616 7.211903726 9.035437805 12.74556478 8.544752174 6.621903578 12.12490743 21.56877649 9.070868005 8.991222653 9.818320501 8.104990356 14.11888562 7.247027949 10.80162801 5.193708083 6.71760313 13.00431852 8.144413062 6.806698972 5.43037676 14.035311 13.88786631 9.343786567 7.480293979 9.572973122 10.55859517 8.125762997 6.726410673 8.298731604 7.719374163 10.14775264 11.69950663 5.157381062 10.06962513 16.85034951 6.016908559 5.923392289 6.6312611 11.74632769 11.62241986 11.63536959 15.76442889 15.86770275 10.14413012 6.67195753 10.65854623 8.09204277 6.754766615 18.41961767 6.049818453 6.971082836 17.71602038 11.66053085 5.70282779 7.527769308 5.448188199 6.269539738 7.00477637 11.22296494 9.037623482 6.327791982 5.697501304 7.478081051 10.09911309 9.857089576 4.771092884 4.46697908 8.514305372 11.06269377 9.128023952 8.997914624 10.80046408 9.740792549 N-Acetyl-beta-alanine 49.70332771 39.82473723 52.29122047 55.52347886 159.2006785 16.39983024 25.22730303 58.76270664 80.05215056 16.9877841 85.22573298 92.12430861 29.42325566 55.71839445 42.3555793 25.52096697 43.91902463 33.72976583 49.22437381 63.86609121 28.4353901 49.89989682 33.81567974 24.68174365 58.40625456 25.8030325 19.1960833 43.15947544 14.41850656 100.1774707 12.24602627 28.98135378 48.28610291 22.11895508 39.31417345 29.04981491 42.98421946 32.69197433 21.38716865 30.27784476 44.19271003 76.88706041 23.98489616 62.49986282 25.02796048 106.9772112 48.85251624 28.21658921 30.33704842 56.65479588 30.02779712 28.7302968 78.20164304 24.35523575 28.50622571 49.05604771 40.0989485 21.37283714 33.75919138 12.64020973 21.57698543 27.30443334 49.04092612 63.19354085 39.38169886 43.12924049 79.84933708 70.50916813 32.03591343 28.2708213 48.44487538 102.8579751 13.85401865 50.93262279 98.30037661 31.11780207 25.86870107 55.08675518 25.93855675 32.01475514 103.9856325 26.14015472 21.11188466 45.28322113 40.57603903 28.01579424 117.8979365 24.36316644 87.90750134 40.06796807 37.27795079 45.61356303 46.43425314 46.6632093 53.92987453 54.71871526 N-Acetylhistidine 7.946517318 9.021110256 20.62519599 9.608671155 8.206389209 1.225623539 1.929145397 3.541967837 13.4779548 7.057101159 3.808845983 9.755890399 5.366391685 3.512243546 14.00108405 3.785148345 1.584062279 13.10494858 10.47193918 12.51117355 5.505310846 4.507802724 5.671710113 2.702154401 3.894150104 5.720796576 7.830748364 3.956775893 11.04011393 24.75481637 4.377168809 11.74582612 6.8644896 5.4573143 8.506689527 5.062425833 4.82407717 2.016564592 6.592569341 6.400831439 4.427539365 6.353551198 4.49356893 6.593698669 7.329517465 6.883589658 3.532632122 8.032732161 5.451415225 7.145118184 4.282790448 3.272890486 3.653900403 6.288674113 9.499918606 3.36458949 9.346772349 5.168574999 3.736698933 3.810132735 3.089585124 5.254816067 4.148909322 9.125416878 8.627956527 7.979767838 7.43540571 3.877833276 9.482562567 6.660318723 5.437394923 11.21250715 3.036318327 4.805744866 8.591052345 5.636089488 5.204473044 4.291532288 4.770848797 5.262193394 21.59595261 7.442821023 8.37735505 4.84072602 3.567018155 5.356012427 7.261050301 4.007889523 5.873040445 3.136695153 2.863626854 6.89809962 8.025549807 5.848018569 6.82060092 9.902374316 2-Pyrrolidinone 258.5638868 311.8511432 133.9050345 224.6025649 303.831623 194.5199686 181.2782482 350.5204342 181.1607917 209.200331 285.3104074 276.6789256 214.1789934 274.3354532 301.4884789 123.580628 342.1724392 232.1000902 372.5879907 244.5130725 143.6933395 273.1043999 270.5041597 341.6319458 254.4722869 397.1161017 280.4644265 141.1625404 330.0393823 169.2911767 157.36878 192.71245 103.3345881 92.18482494 170.5968853 150.1955778 191.0132941 187.14399 457.8812879 185.2819827 182.3000549 296.6199703 98.23934329 139.7762214 198.2652271 157.5974901 88.54135824 211.2329175 365.8084275 228.3624728 283.6635756 263.1898377 109.192194 197.6862964 238.0550916 244.6349727 413.3488508 67.16380707 287.8011443 346.2438388 520.065069 259.3788393 247.7859563 295.7016947 596.6050809 264.7068496 186.0784341 250.7812385 273.5458988 151.2617264 153.5752667 644.6338589 325.0957628 168.6931478 291.7047703 665.7882561 376.7280139 258.5996251 489.284259 217.4515844 305.0603556 197.6737735 243.0249088 298.9481122 182.5918451 167.893064 284.1993007 232.1749288 239.8898319 192.7208158 205.3337964 266.4246326 283.2410963 268.4106448 252.974147 360.1170149 N-Acetyl-L-alanine 248.2844824 161.0890244 389.0280436 294.0025477 309.4584491 156.0665355 193.2650349 242.812272 268.5397688 265.5163065 305.5953607 344.3002895 201.4267976 230.2034124 302.4290356 215.3962833 189.8041496 313.609825 258.6476003 347.0518144 165.2158884 139.8069717 204.4029145 149.3238119 222.6293517 173.8129434 309.4939846 185.4844424 262.2667291 402.480234 173.5165359 388.5473274 178.6938311 181.3097591 454.2910638 146.4794538 292.2001364 179.5366389 142.5820282 174.6217691 200.6088999 267.5334523 173.6553419 228.1912617 207.2398071 197.5500443 180.0225769 253.7742656 215.9441267 247.1538662 206.7688844 140.5569523 162.0934482 203.0917819 153.6275245 191.1237483 272.3362526 175.7027877 150.8310685 136.8981029 147.1907759 135.4330473 170.0536547 220.6737496 238.0470034 256.0821536 199.5204332 223.1228128 222.4748805 263.1507208 187.0989418 225.6535123 205.1294471 235.1384015 268.1034001 216.9580724 139.1972416 180.9011817 138.8489475 210.88362 243.4956256 156.0566798 201.4927261 216.0408411 190.9331628 181.24969 163.3539287 154.7945687 194.1434719 174.0319744 188.2798142 229.9636198 210.0259245 198.0709446 221.7545068 237.7049707 N-Acetylornithine 196.4230119 126.9493902 237.6892837 700.7298008 366.9054031 120.1917739 80.82383638 620.4205643 431.9585209 147.4304713 93.00991414 162.0616723 249.485296 484.6650586 42.55184565 938.4390743 39.67823768 654.3191632 101.513868 836.1590792 554.6264421 90.34747911 128.6877813 72.03696635 98.78729247 121.5721968 196.3844035 459.7248749 230.5687709 607.1226781 165.3271437 160.9764801 443.7607184 232.9365135 524.1331005 143.7654133 687.6938338 212.185264 352.5779437 110.7508228 181.8683925 390.975765 424.915483 411.6441171 188.5884305 151.9738652 304.6505072 436.8210755 328.9647216 357.7336505 243.3004452 451.7998808 359.1772022 147.5077346 106.2741207 66.56142131 496.2888532 187.611816 131.9019654 307.9984873 193.0753234 328.5182312 237.0903848 464.3282716 190.6751733 516.9263776 388.6042525 413.0000144 657.7430863 436.9519951 391.9309312 319.8110924 675.3940851 115.0867295 218.9664051 449.7333304 292.29583 172.6824356 204.5244798 407.0453934 525.9132845 271.2763202 572.6272713 1573.481007 435.612914 201.2176143 328.2293671 277.5547542 309.3204814 96.45014005 302.0596602 340.3744859 365.7934494 257.0382509 319.8354934 286.1005964 N-Acetylthreonine 197.6754131 112.8584092 216.2590106 190.3261324 149.684058 62.91226072 127.5382237 135.6386621 130.0076994 119.6483191 123.1934409 215.1357232 97.8695065 133.4007032 162.8510409 158.2304002 128.4006681 163.0166502 153.5719132 279.3895902 143.5672009 98.28617174 121.7907254 118.7844092 101.3454667 107.9305545 117.6003193 101.5001356 133.5405074 422.1269149 95.8330669 163.9074014 116.2345716 103.4372555 244.0001997 101.7341556 100.2805866 109.3063214 143.334707 67.89744885 120.062884 164.9518375 120.9770168 127.5372638 146.5705868 105.7526397 102.562187 166.594508 107.9362408 119.7591598 105.8840453 98.5740569 111.8099143 90.84434689 93.3385114 138.2198931 224.615644 117.3772815 88.56977527 99.02320888 100.6798183 93.85984817 95.70091103 99.46498651 124.6455065 97.39687803 133.9249916 114.087358 84.1469471 114.9926491 100.3075025 120.6023426 129.5420247 95.52849877 117.0841482 123.3008287 103.570825 104.0821082 82.98728811 109.637234 160.6215456 73.57029189 94.39679746 129.5773854 89.80117099 97.07854972 103.8101716 121.4954171 87.94763726 114.9609659 89.59714551 135.3163928 110.6667001 122.7786879 87.28966008 127.3935188 N-Acetyltryptophan 95604.80579 2372.642904 2250.895899 17520.65019 5945.613783 1489.215844 4073.185423 10081.14773 34682.13339 11589.04231 19167.89167 13976.13268 3461.760869 2787.356911 686.8853423 2666.398988 1960.402539 7764.045125 5494.65303 12830.5743 16491.5087 7059.602635 10185.86118 2182.258786 1779.329423 32891.60047 7950.170366 1171.081588 774.7567528 13611.56599 7148.64263 11729.19394 1962.511772 6599.038705 3199.581946 5381.195187 23865.76834 3267.409584 10226.54575 3205.847325 12151.8832 32400.22283 14474.49808 5010.302447 4341.216746 899.1160682 5129.677198 2922.115163 10902.87336 1032.124785 8867.812545 8657.943405 25597.2568 3017.504128 1542.781469 690.8267748 3702.297784 3214.670525 6435.826925 50542.93491 5983.764969 2680.092699 2019.168866 2106.598175 12468.57228 10083.23703 11696.50638 8012.025832 5213.097602 33787.87201 7491.21392 18190.70048 4292.275761 6462.782563 8879.897278 2467.613956 6872.466822 5941.557397 2332.941566 15243.49866 5665.191584 9718.35273 21494.45432 7961.441169 8190.013811 11943.78033 4579.106009 60918.43985 1185.714717 3153.341899 8206.786687 9275.508307 9511.740076 10044.69923 11157.63962 12605.78637 N-Acetyltyrosine 12.01329131 12.88931852 19.07021279 26.62756213 11.29539093 13.76777446 26.55593639 17.84482872 14.9811313 10.84570652 12.17546537 20.40536504 12.81854055 13.23596374 19.76822838 14.9811313 13.65508215 15.3569718 34.05349613 12.00759488 14.9811313 20.62418795 10.51053565 18.96189951 11.15932787 13.69375792 21.31696019 22.40799253 14.82372011 12.74184814 17.51767442 26.23925865 12.63442793 48.99691982 23.13174582 45.98356448 11.75303015 52.12511681 10.38523167 18.71866393 11.84059212 16.67609479 19.58442828 14.0063477 31.45406988 13.67432858 13.69702245 40.63273066 27.52469766 14.72946334 11.79816138 14.82372011 27.69503255 14.82372011 12.52471029 12.61774395 15.97420949 17.2146801 13.01953335 15.0102736 14.35287293 17.81878392 23.47305509 17.776489 15.43143173 31.05475936 16.52795628 17.44356794 26.95736747 15.53305437 27.21890275 14.9359789 14.92078148 15.28666219 16.15532392 14.06580947 26.95736747 11.75970029 14.56413889 31.63642514 12.96011748 15.43143173 29.50948887 18.11965416 27.20473782 24.45631291 38.27971105 27.14077759 11.19572553 12.49666546 15.27329004 17.31012297 14.71627645 14.54921009 14.53980373 14.91083913 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Class Niacinamide Amino Acids Ornithine Amino Acids Pantothenic acid Amino Acids Phenylacetylglutamine Amino Acids Phenylalanine Amino Acids Pipecolic acid Amino Acids 3-Aminobutanoic acid Amino Acids Pseudouridine Amino Acids S-Adenosylhomocysteine Amino Acids Serine Amino Acids Serotonin Amino Acids Symmetric dimethylarginine Amino Acids Taurine Amino Acids Threonine Amino Acids Thyroxine Amino Acids Trigonelline Amino Acids Trimethylamine N-oxide Amino Acids Tryptamine Amino Acids Tryptophan Amino Acids Tryptophan betaine Amino Acids Tyrosine Amino Acids Uracil Amino Acids Uric acid Amino Acids Uridine Amino Acids Valine Amino Acids Xanthine Amino Acids 3-Methylhistidine Amino Acids 4-Acetamidobutanoic acid Amino Acids 4-Guanidinobutanoic acid Amino Acids 4-Pyridoxic acid Amino Acids 5,6-Dihydrouridine Amino Acids 5'-Methylthioadenosine Amino Acids 1-Methylguanosine Amino Acids 7-Methylguanine Amino Acids Alanine Amino Acids alpha-Aminobutyric acid Amino Acids Asparagine Amino Acids Beta-Alanine Amino Acids Betaine Amino Acids Carnitine Amino Acids Choline Amino Acids Citrulline Amino Acids Creatine Amino Acids Creatinine Amino Acids 1-Methylinosine Amino Acids Cystine Amino Acids Cytidine Amino Acids DL-Norvaline Amino Acids Ergothineine Amino Acids Ethanolamine Amino Acids 1-Methylnicotinamide Amino Acids Glutamic acid Amino Acids Glutamine Amino Acids Glycyl-valine Amino Acids Guanidoacetic acid Amino Acids Histidine Amino Acids Homo-L-Arg Amino Acids Hydroxyproline Amino Acids Hypoxanthine Amino Acids Indoleacetic Acid Amino Acids Isoleucine Amino Acids Kynurenine Amino Acids Leucine Amino Acids Leucyl-glycine Amino Acids 2'-O-Methyluridine Amino Acids L-Proline Amino Acids Lysine Amino Acids Methionine Amino Acids Methionine sulfoxide Amino Acids N,N-Dimethylglycine Amino Acids N1-Acetylspermidine Amino Acids N1-Methyl-2-pyridone-5-carboxamide Amino Acids N2,N2-Dimethylguanosine Amino Acids N6-Acetyl-L-lysine Amino Acids N-a-Acetyl-L-arginine Amino Acids N-Acetyglutamine Amino Acids N-Acetyl-beta-alanine Amino Acids N-Acetylhistidine Amino Acids 2-Pyrrolidinone Amino Acids N-Acetyl-L-alanine Amino Acids N-Acetylornithine Amino Acids N-Acetylthreonine Amino Acids N-Acetyltryptophan Amino Acids N-Acetyltyrosine Amino Acids METABOLITES_END #END