#METABOLOMICS WORKBENCH neo_009_20211214_112325 DATATRACK_ID:2983 STUDY_ID:ST002016 ANALYSIS_ID:AN003285 PROJECT_ID:PR001280 VERSION 1 CREATED_ON December 14, 2021, 1:36 pm #PROJECT PR:PROJECT_TITLE Leveraging Untargeted Metabolomics and Metabolic Modeling to Identify Functional PR:PROJECT_TITLE Metabolic Alterations Associated with COVID-19 Disease Severity PR:PROJECT_TYPE Untargeted Metabolomics (UPLC-MS/MS) PR:PROJECT_SUMMARY Untargeted metabolomics of COVID patients PR:INSTITUTE University of Virginia PR:DEPARTMENT Department of Biochemistry & Molecular Genetics; School of Medicine Core PR:DEPARTMENT Facilities; Department of Microbiology, Immunology, and Cancer Biology; PR:DEPARTMENT Department of Biomedical Engineering PR:LABORATORY Biomolecular Analysis Facility, Univ of Virginia School of Medicine PR:LAST_NAME Wase PR:FIRST_NAME Nishikant PR:ADDRESS Biomolecular Analysis Facility PR:EMAIL nw5es@virginia.edu PR:PHONE 4023109931 #STUDY ST:STUDY_TITLE Metabolomics of COVID patients ST:STUDY_TYPE Untargeted Metabolomics ST:STUDY_SUMMARY Untargeted metabolite analysis was performed on a Thermo Orbitrap IDX Tribrid MS ST:STUDY_SUMMARY to understand changes in metabolites due to COVID severity. ST:INSTITUTE University of Virginia ST:DEPARTMENT 1Department of Biochemistry & Molecular Genetics; School of Medicine Core ST:DEPARTMENT Facilities; Department of Microbiology, Immunology, and Cancer Biology; ST:DEPARTMENT Department of Biomedical Engineering ST:LABORATORY Biomolecular Analysis Facility, Univ of Virginia School of Medicine ST:LAST_NAME Wase ST:FIRST_NAME Nishikant ST:ADDRESS Biomolecular Analysis Facility, Pinn Hall Room No 1105B ST:EMAIL nw5es@virginia.edu ST:PHONE 4023109931 ST:NUM_GROUPS 6 ST:TOTAL_SUBJECTS 140 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - Blank_01_POS group:- RAW_FILE_NAME=Blank_01_POS; SampleType=Blank; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Blank_02_POS group:- RAW_FILE_NAME=Blank_02_POS; SampleType=Blank; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - QC1_POS group:QC RAW_FILE_NAME=x200708x_QC1_POS; SampleType=QC; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_01_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_01_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_02_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_02_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_03_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_03_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_04_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_04_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_05_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_05_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_06_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_06_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_07_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_07_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_08_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_08_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_09_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_09_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_10_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_10_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - QC2_POS group:QC RAW_FILE_NAME=x200708x_QC2_POS; SampleType=QC; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_100_POS group:COVID_ICU-no vent RAW_FILE_NAME=x200708x_Pat_100_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_101_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_101_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_102_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_102_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_103_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_103_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_104_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_104_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_105_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_105_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_106_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_106_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_107_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_107_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_108_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_108_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_109_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_109_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_11_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_11_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_110_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_110_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - QC12_POS group:QC RAW_FILE_NAME=x200708x_QC12_POS; SampleType=QC; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_111_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_111_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_112_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_112_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_113_POS group:COVID_before_ventilator RAW_FILE_NAME=x200708x_Pat_113_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_114_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_114_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_115_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_115_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_116_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_116_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_117_POS group:COVID_ICU-no vent RAW_FILE_NAME=x200708x_Pat_117_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_118_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_118_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_119_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_119_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_12_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_12_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_120_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_120_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - QC13_POS group:QC RAW_FILE_NAME=x200708x_QC13_POS; SampleType=QC; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_121_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_121_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_122_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_122_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_123_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_123_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_124_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_124_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_125_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_125_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_126_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_126_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_127_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_127_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_128_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_128_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_129_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_129_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_13_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_13_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_130_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_130_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - QC14_POS group:QC RAW_FILE_NAME=x200708x_QC14_POS; SampleType=QC; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_131_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_131_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_132_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_132_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_133_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_133_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_134_POS group:COVID_before_ventilator RAW_FILE_NAME=x200708x_Pat_134_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_135_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_135_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_136_POS group:COVID_undecided RAW_FILE_NAME=x200708x_Pat_136_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_137_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_137_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_138_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_138_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_139_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_139_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_14_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_14_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_140_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_140_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - QC15_POS group:QC RAW_FILE_NAME=x200708x_QC15_POS; SampleType=QC; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_15_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_15_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_16_POS group:COVID_ICU-no vent RAW_FILE_NAME=x200708x_Pat_16_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_17_POS group:COVID_before_ventilator RAW_FILE_NAME=x200708x_Pat_17_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_18_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_18_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_19_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_19_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_20_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_20_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - QC3_POS group:QC RAW_FILE_NAME=x200708x_QC3_POS; SampleType=QC; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_21_POS group:COVID_before_ventilator RAW_FILE_NAME=x200708x_Pat_21_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_22_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_22_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_23_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_23_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_24_POS group:COVID_undecided RAW_FILE_NAME=x200708x_Pat_24_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_25_POS group:COVID_before_ventilator RAW_FILE_NAME=x200708x_Pat_25_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_26_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_26_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_27_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_27_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_28_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_28_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_29_POS group:COVID_undecided RAW_FILE_NAME=x200708x_Pat_29_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_30_POS group:COVID_undecided RAW_FILE_NAME=x200708x_Pat_30_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - QC4_POS group:QC RAW_FILE_NAME=x200708x_QC4_POS; SampleType=QC; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_31_POS group:COVID_before_ventilator RAW_FILE_NAME=x200708x_Pat_31_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_32_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_32_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_33_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_33_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_34_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_34_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_35_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_35_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_36_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_36_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_37_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_37_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_38_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_38_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_39_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_39_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_40_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_40_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - QC5_POS group:QC RAW_FILE_NAME=x200708x_QC5_POS; SampleType=QC; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_41_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_41_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_42_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_42_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_43_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_43_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_44_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_44_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_45_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_45_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_46_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_46_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_47_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_47_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_48_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_48_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_49_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_49_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_50_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_50_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_51_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_51_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - QC6_POS group:QC RAW_FILE_NAME=x200708x_QC6_POS; SampleType=QC; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_52_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_52_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_53_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_53_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_54_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_54_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_55_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_55_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_56_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_56_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_57_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_57_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_58_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_58_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_59_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_59_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_60_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_60_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - QC7_POS group:QC RAW_FILE_NAME=x200708x_QC7_POS; SampleType=QC; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_61_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_61_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_62_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_62_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_63_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_63_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_64_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_64_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_65_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_65_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_66_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_66_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_67_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_67_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_68_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_68_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_69_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_69_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_70_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_70_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - QC8_POS group:QC RAW_FILE_NAME=x200708x_QC8_POS; SampleType=QC; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_71_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_71_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_72_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_72_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_73_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_73_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_74_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_74_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_75_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_75_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_76_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_76_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_77_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_77_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_78_POS group:Healthy RAW_FILE_NAME=x200708x_Pat_78_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_79_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_79_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_80_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_80_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - QC9_POS group:QC RAW_FILE_NAME=x200708x_QC9_POS; SampleType=QC; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_81_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_81_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_82_POS group:COVID_ICU-no vent RAW_FILE_NAME=x200708x_Pat_82_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_83_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_83_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_84_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_84_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_85_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_85_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_86_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_86_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_87_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_87_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_88_POS group:COVID_before_ventilator RAW_FILE_NAME=x200708x_Pat_88_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_89_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_89_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_90_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_90_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - QC10_POS group:QC RAW_FILE_NAME=x200708x_QC10_POS; SampleType=QC; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_91_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_91_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_92_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_92_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_93_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_93_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_94_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_94_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_95_POS group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_95_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_96_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_96_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_97_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_97_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_98_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_98_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pat_99_POS group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_99_POS; SampleType=Unknown; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - QC11_POS group:QC RAW_FILE_NAME=x200708x_QC11_POS; SampleType=QC; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pooled_QC_ID_01_POS group:- RAW_FILE_NAME=Pooled_QC_ID_01_POS; SampleType=Identification ddMS2; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pooled_QC_ID_02_POS group:- RAW_FILE_NAME=Pooled_QC_ID_02_POS; SampleType=Identification ddMS2; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pooled_QC_ID_03_POS group:- RAW_FILE_NAME=Pooled_QC_ID_03_POS; SampleType=Identification ddMS2; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Pooled_QC_ID_04_POS group:- RAW_FILE_NAME=Pooled_QC_ID_04_POS; SampleType=Identification ddMS2; Acquisation_mode=Positive SUBJECT_SAMPLE_FACTORS - Blank_01_NEG group:- RAW_FILE_NAME=Blank_01_NEG; SampleType=Blank; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Blank_02_NEG group:- RAW_FILE_NAME=Blank_02_NEG; SampleType=Blank; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - QC1_NEG group:QC RAW_FILE_NAME=x200708x_QC1_NEG; SampleType=QC; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_01_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_01_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_02_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_02_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_03_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_03_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_04_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_04_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_05_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_05_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_06_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_06_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_07_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_07_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_08_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_08_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_09_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_09_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_10_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_10_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - QC2_NEG group:QC RAW_FILE_NAME=x200708x_QC2_NEG; SampleType=QC; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_100_NEG group:COVID_ICU-no vent RAW_FILE_NAME=x200708x_Pat_100_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_101_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_101_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_102_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_102_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_103_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_103_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_104_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_104_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_105_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_105_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_106_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_106_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_107_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_107_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_108_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_108_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_109_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_109_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_11_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_11_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_110_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_110_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - QC12_NEG group:QC RAW_FILE_NAME=x200708x_QC12_NEG; SampleType=QC; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_111_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_111_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_112_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_112_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_113_NEG group:COVID_before_ventilator RAW_FILE_NAME=x200708x_Pat_113_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_114_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_114_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_115_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_115_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_116_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_116_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_117_NEG group:COVID_ICU-no vent RAW_FILE_NAME=x200708x_Pat_117_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_118_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_118_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_119_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_119_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_12_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_12_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_120_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_120_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - QC13_NEG group:QC RAW_FILE_NAME=x200708x_QC13_NEG; SampleType=QC; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_121_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_121_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_122_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_122_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_123_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_123_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_124_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_124_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_125_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_125_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_126_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_126_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_127_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_127_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_128_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_128_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_129_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_129_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_13_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_13_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_130_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_130_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - QC14_NEG group:QC RAW_FILE_NAME=x200708x_QC14_NEG; SampleType=QC; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_131_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_131_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_132_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_132_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_133_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_133_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_134_NEG group:COVID_before_ventilator RAW_FILE_NAME=x200708x_Pat_134_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_135_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_135_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_136_NEG group:COVID_undecided RAW_FILE_NAME=x200708x_Pat_136_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_137_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_137_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_138_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_138_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_139_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_139_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_14_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_14_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_140_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_140_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - QC15_NEG group:QC RAW_FILE_NAME=x200708x_QC15_NEG; SampleType=QC; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_15_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_15_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_16_NEG group:COVID_ICU-no vent RAW_FILE_NAME=x200708x_Pat_16_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_17_NEG group:COVID_before_ventilator RAW_FILE_NAME=x200708x_Pat_17_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_18_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_18_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_19_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_19_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_20_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_20_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - QC3_NEG group:QC RAW_FILE_NAME=x200708x_QC3_NEG; SampleType=QC; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_21_NEG group:COVID_before_ventilator RAW_FILE_NAME=x200708x_Pat_21_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_22_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_22_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_23_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_23_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_24_NEG group:COVID_undecided RAW_FILE_NAME=x200708x_Pat_24_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_25_NEG group:COVID_before_ventilator RAW_FILE_NAME=x200708x_Pat_25_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_26_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_26_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_27_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_27_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_28_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_28_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_29_NEG group:COVID_undecided RAW_FILE_NAME=x200708x_Pat_29_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_30_NEG group:COVID_undecided RAW_FILE_NAME=x200708x_Pat_30_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - QC4_NEG group:QC RAW_FILE_NAME=x200708x_QC4_NEG; SampleType=QC; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_31_NEG group:COVID_before_ventilator RAW_FILE_NAME=x200708x_Pat_31_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_32_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_32_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_33_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_33_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_34_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_34_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_35_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_35_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_36_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_36_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_37_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_37_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_38_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_38_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_39_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_39_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_40_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_40_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - QC5_NEG group:QC RAW_FILE_NAME=x200708x_QC5_NEG; SampleType=QC; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_41_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_41_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_42_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_42_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_43_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_43_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_44_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_44_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_45_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_45_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_46_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_46_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_47_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_47_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_48_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_48_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_49_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_49_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_50_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_50_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_51_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_51_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - QC6_NEG group:QC RAW_FILE_NAME=x200708x_QC6_NEG; SampleType=QC; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_52_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_52_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_53_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_53_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_54_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_54_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_55_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_55_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_56_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_56_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_57_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_57_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_58_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_58_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_59_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_59_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_60_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_60_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - QC7_NEG group:QC RAW_FILE_NAME=x200708x_QC7_NEG; SampleType=QC; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_61_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_61_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_62_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_62_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_63_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_63_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_64_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_64_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_65_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_65_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_66_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_66_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_67_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_67_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_68_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_68_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_69_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_69_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_70_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_70_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - QC8_NEG group:QC RAW_FILE_NAME=x200708x_QC8_NEG; SampleType=QC; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_71_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_71_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_72_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_72_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_73_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_73_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_74_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_74_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_75_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_75_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_76_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_76_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_77_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_77_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_78_NEG group:Healthy RAW_FILE_NAME=x200708x_Pat_78_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_79_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_79_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_80_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_80_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - QC9_NEG group:QC RAW_FILE_NAME=x200708x_QC9_NEG; SampleType=QC; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_81_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_81_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_82_NEG group:COVID_ICU-no vent RAW_FILE_NAME=x200708x_Pat_82_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_83_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_83_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_84_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_84_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_85_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_85_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_86_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_86_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_87_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_87_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_88_NEG group:COVID_before_ventilator RAW_FILE_NAME=x200708x_Pat_88_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_89_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_89_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_90_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_90_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - QC10_NEG group:QC RAW_FILE_NAME=x200708x_QC10_NEG; SampleType=QC; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_91_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_91_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_92_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_92_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_93_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_93_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_94_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_94_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_95_NEG group:COVID_ventilator RAW_FILE_NAME=x200708x_Pat_95_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_96_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_96_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_97_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_97_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_98_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_98_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pat_99_NEG group:COVID_non-acute RAW_FILE_NAME=x200708x_Pat_99_NEG; SampleType=Unknown; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - QC11_NEG group:QC RAW_FILE_NAME=x200708x_QC11_NEG; SampleType=QC; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pooled_QC_ID_01_NEG group:- RAW_FILE_NAME=Pooled_QC_ID_01_NEG; SampleType=Identification ddMS2; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pooled_QC_ID_02_NEG group:- RAW_FILE_NAME=Pooled_QC_ID_02_NEG; SampleType=Identification ddMS2; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pooled_QC_ID_03_NEG group:- RAW_FILE_NAME=Pooled_QC_ID_03_NEG; SampleType=Identification ddMS2; Acquisation_mode=Negative SUBJECT_SAMPLE_FACTORS - Pooled_QC_ID_04_NEG group:- RAW_FILE_NAME=Pooled_QC_ID_04_NEG; SampleType=Identification ddMS2; Acquisation_mode=Negative #COLLECTION CO:COLLECTION_SUMMARY Blood samples were collected in EDTA tubes from 84 adult patients who tested CO:COLLECTION_SUMMARY positive by PCR for SARS-CoV2 at the University of Virginia hospital between CO:COLLECTION_SUMMARY April and June 2020. Plasma prepared from the blood was stored at -70oC. A total CO:COLLECTION_SUMMARY of 48 of the samples were from out-patients and categorized as non-severe CO:COLLECTION_SUMMARY COVID-19, while 36 samples were categorized as severe COVID-19 based on the need CO:COLLECTION_SUMMARY for hospitalization and in some cases ICU and ventilator requirements (four and CO:COLLECTION_SUMMARY 25, respectively) CO:SAMPLE_TYPE Blood (plasma) CO:COLLECTION_METHOD EDTA Tubes CO:STORAGE_CONDITIONS Described in summary #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY plasma samples were thawed on ice and 50 µL of plasma was retained for the SP:SAMPLEPREP_SUMMARY metabolome analysis. Approximately 200 µL of cold methanol was added to the SP:SAMPLEPREP_SUMMARY plasma sample and shaken vigorously to inactivate any potential viruses. The SP:SAMPLEPREP_SUMMARY samples were stored in -80 ºC immediately until extraction for metabolomics SP:SAMPLEPREP_SUMMARY experiments. For extraction, 200 µL of cold methanol was added to each tube, SP:SAMPLEPREP_SUMMARY vortexed and shaken vigorously for 30 min at 4 ºC in a temperature controlled SP:SAMPLEPREP_SUMMARY thermal shaker. Further 200 µL of chloroform and 400 µL of water were added, SP:SAMPLEPREP_SUMMARY shaken vigorously and the top aqueous phase was recovered as a metabolite SP:SAMPLEPREP_SUMMARY mixture of diverse chemical nature. Each metabolite extract was dried overnight SP:SAMPLEPREP_SUMMARY in speedVac and reconstituted in 60 µL of 0.1% formic acid in water. Ten SP:SAMPLEPREP_SUMMARY microliters from each tube were removed to create a pooled QC sample that was SP:SAMPLEPREP_SUMMARY injected at the beginning and end of the MS sequence run and additional QC SP:SAMPLEPREP_SUMMARY samples were injected after every 10 sample injections. SP:PROCESSING_STORAGE_CONDITIONS Described in summary SP:EXTRACTION_METHOD Described above SP:EXTRACT_STORAGE Described in summary SP:SAMPLE_RESUSPENSION 0.1% formic acid #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Samples were injected in randomized fashion via a Thermo Vanquish UHPLC and CH:CHROMATOGRAPHY_SUMMARY separation of the polar metabolites was achieved using Thermo Accucore C18 CH:CHROMATOGRAPHY_SUMMARY column (Thermo Scientific; 2.1 x 100 mm; 1.5 µm) maintained at 30 °C. The CH:CHROMATOGRAPHY_SUMMARY injection volume was 10 µL. For the 15-minute gradient, the standard mobile CH:CHROMATOGRAPHY_SUMMARY phase for RPLC was A = 0.1% formic acid in water and B = 0.1% formic acid in CH:CHROMATOGRAPHY_SUMMARY methanol. The linear elution gradient was as follows: 0-8.0 minutes at 50% B, CH:CHROMATOGRAPHY_SUMMARY 8.0 – 13.0 minutes held at 98% B, 13.1 to 15.0 minutes revert to 0% B to CH:CHROMATOGRAPHY_SUMMARY re-equilibration for next injection at a flow rate of 0.25 mL/min. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Thermo Accucore C18 (100 2.1mm, 2.6um) CH:FLOW_GRADIENT 0-8 minutes 50% B, 8 – 13 minutes held at 98% B, 13.1 to 15.0 minutes revert CH:FLOW_GRADIENT to 0% B to re-equilibration for next injection CH:FLOW_RATE 0.25 mL/min CH:COLUMN_TEMPERATURE 30C CH:SOLVENT_A 0.1% Formic acid in water CH:SOLVENT_B 0.1% Formic acid in Methanol #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Orbitrap ID-X tribrid MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS HESI) source was operated at 3.5 kV and 2.5kV for positive and negative modes, MS:MS_COMMENTS respectively. Ion source sheath gas was set at 35 and auxiliary gas at 7. Ion MS:MS_COMMENTS transfer tube temperature was maintained at 275 °C while vaporizer temperature MS:MS_COMMENTS was maintained at 320 °C. The instrument was set to acquire over the m/z range MS:MS_COMMENTS 67-1000, in full MS mode (1 µscan) at a resolution of 60,000 at a normalized MS:MS_COMMENTS AGC Target of 25% and 50 milliseconds of maximum injection time was allowed. RF MS:MS_COMMENTS lens amplitude was set at 35%. Tandem MS/MS performed by applying quadrupole MS:MS_COMMENTS isolation with an isolation window of 1.6 m/z. Activation type was set at HCD MS:MS_COMMENTS and masses were fragmented with HCD Assisted Collision Energy (%) of 15,35,50. MS:MS_COMMENTS Fragment masses were detected by Orbitrap at a resolution of 15,000. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS intensity MS_METABOLITE_DATA_START Samples Pat_17_NEG Pat_21_NEG Pat_25_NEG Pat_31_NEG Pat_88_NEG Pat_113_NEG Pat_134_NEG Pat_16_NEG Pat_82_NEG Pat_100_NEG Pat_117_NEG Pat_01_NEG Pat_03_NEG Pat_04_NEG Pat_15_NEG Pat_20_NEG Pat_22_NEG Pat_23_NEG Pat_26_NEG Pat_27_NEG Pat_28_NEG Pat_32_NEG Pat_71_NEG Pat_72_NEG Pat_73_NEG Pat_74_NEG Pat_75_NEG Pat_76_NEG Pat_77_NEG Pat_79_NEG Pat_80_NEG Pat_81_NEG Pat_83_NEG Pat_84_NEG Pat_85_NEG Pat_86_NEG Pat_87_NEG Pat_89_NEG Pat_91_NEG Pat_92_NEG Pat_93_NEG Pat_94_NEG Pat_96_NEG Pat_97_NEG Pat_98_NEG Pat_99_NEG Pat_101_NEG Pat_106_NEG Pat_109_NEG Pat_110_NEG Pat_111_NEG Pat_115_NEG Pat_121_NEG Pat_123_NEG Pat_130_NEG Pat_131_NEG Pat_132_NEG Pat_133_NEG Pat_135_NEG Pat_24_NEG Pat_29_NEG Pat_30_NEG Pat_136_NEG Pat_18_NEG Pat_19_NEG Pat_90_NEG Pat_95_NEG Pat_102_NEG Pat_103_NEG Pat_104_NEG Pat_105_NEG Pat_112_NEG Pat_114_NEG Pat_116_NEG Pat_118_NEG Pat_119_NEG Pat_120_NEG Pat_122_NEG Pat_124_NEG Pat_125_NEG Pat_126_NEG Pat_127_NEG Pat_128_NEG Pat_129_NEG Pat_137_NEG Pat_138_NEG Pat_139_NEG Pat_140_NEG Pat_02_NEG Pat_05_NEG Pat_06_NEG Pat_07_NEG Pat_08_NEG Pat_09_NEG Pat_10_NEG Pat_11_NEG Pat_12_NEG Pat_13_NEG Pat_14_NEG Pat_33_NEG Pat_34_NEG Pat_35_NEG Pat_36_NEG Pat_37_NEG Pat_38_NEG Pat_39_NEG Pat_40_NEG Pat_41_NEG Pat_42_NEG Pat_43_NEG Pat_44_NEG Pat_45_NEG Pat_46_NEG Pat_47_NEG Pat_48_NEG Pat_49_NEG Pat_50_NEG Pat_51_NEG Pat_52_NEG Pat_53_NEG Pat_54_NEG Pat_55_NEG Pat_56_NEG Pat_57_NEG Pat_58_NEG Pat_59_NEG Pat_60_NEG Pat_61_NEG Pat_62_NEG Pat_63_NEG Pat_64_NEG Pat_65_NEG Pat_66_NEG Pat_67_NEG Pat_68_NEG Pat_69_NEG Pat_70_NEG Pat_78_NEG Pat_107_NEG Pat_108_NEG Blank_1_NEG Blank_2_NEG QC1_NEG QC2_NEG QC3_NEG QC4_NEG QC5_NEG QC6_NEG QC7_NEG QC8_NEG QC9_NEG QC10_NEG QC11_NEG QC12_NEG QC13_NEG QC14_NEG QC15_NEG Factors group:COVID_before_ventilator group:COVID_before_ventilator group:COVID_before_ventilator group:COVID_before_ventilator group:COVID_before_ventilator group:COVID_before_ventilator group:COVID_before_ventilator group:COVID_ICU-no vent group:COVID_ICU-no vent group:COVID_ICU-no vent group:COVID_ICU-no vent group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_non-acute group:COVID_undecided group:COVID_undecided group:COVID_undecided group:COVID_undecided group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:COVID_ventilator group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:Healthy group:QC group:QC group:QC group:QC group:QC group:QC group:QC group:QC group:QC group:QC group:QC group:QC group:QC group:QC group:QC (S)-4-Amino-5-oxopentanoate 50803.31427 12279.8754 18606.67093 46183.50924 16625.83407 14910.00456 51849.66685 42086.37535 38699.36544 15675.73216 65897.93951 53744.12213 43170.7148 96739.38216 51938.54449 21725.10966 16171.27344 28310.46884 81663.06217 28792.24175 28761.5626 23350.79322 39685.05805 18817.98595 44300.74935 25508.43532 20981.3115 14608.28493 20324.23902 21637.31502 20210.50654 38292.26949 15325.0303 28926.56209 24800.67225 30168.45 83684.82619 14637.23155 23181.7284 69299.32515 20746.69143 83437.21114 70521.77689 15893.33632 15497.57064 42445.8221 16733.63428 25782.5077 37490.21064 38854.02534 51455.22119 15164.25062 70777.39034 28820.52842 52843.54295 44409.74958 22182.46619 57989.83233 60038.55998 80898.86492 14603.03291 146626.3659 25191.29762 58292.40835 14614.61494 43248.76412 67589.23553 164128.744 91184.95081 34644.31286 77776.03557 173633.6256 100984.2197 106983.7101 57345.35118 114798.8033 37380.83722 48307.93208 65828.85903 44352.09368 26664.88693 232855.3394 47752.61534 80720.481 26594.47363 22528.49294 65775.03 95007.10525 99450.1432 14365.73495 25171.32017 55573.59583 46006.70247 34315.56103 66796.46805 28740.34047 13476.66686 21787.68678 98605.80037 13474.7179 48215.19705 79810.05027 32966.47616 17658.36971 13614.60291 31517.10506 114457.23 45313.59755 15101.86852 31843.69892 2128456.998 186139.0403 80590.76383 29024.65646 15358.40287 95612.27034 14288.60181 16718.05668 27016.8886 65365.82868 65563.22252 32335.42464 30080.69078 45699.11994 35955.03851 24553.40945 14863.74568 14897.94298 48338.69157 48083.71922 24960.10016 61701.86528 65508.54261 55687.01643 14433.36973 16015.83495 83794.74566 44978.90618 121017.3552 31748.70916 11022.90143 13766.33774 63320.93539 94500.56946 86161.63086 73759.47293 84025.71622 86945.37392 73768.84552 137881.2463 83615.92761 79552.98021 104183.3476 98984.18844 95041.18645 93545.20272 97904.54344 1,3-Dithiane 2152833.507 2252251.483 2363802.517 2565978.137 2423900.927 2568396.772 2328532.189 2335819.896 2346682.8 2435316.472 2197872.604 2545352.879 2839143.292 4061828.893 2555810.475 2509006.692 2253698.754 2295421.545 2637638.392 2431342.44 2052566.299 2765612.512 2167896.535 2232711.327 1504328.72 1967332.442 2146945.18 2332007.787 2327548.988 2087657.37 2121681.309 2022025.005 2033442.732 2127890.957 1823993.997 1810578.398 2141070.436 2110407.294 2087991.84 1926022.384 2155547.129 2184559.093 2381092.235 2313712.611 2439190.478 2168587.163 2403810.169 2252830.476 2001319.705 2137187.3 2260704.544 2208367.954 2141329.976 2185234.95 2216670.57 2135173.154 2183781.58 2206420.935 2147247.557 2497508.202 2452972.641 2587530.958 2343508.044 2073770.716 2272836.19 2137383.161 2443790.539 2636833.205 2486785.636 2472811.56 2257723.477 2234629.353 2411333.772 1949818.781 2158429.228 2429325.725 1955394.539 2095248.225 1821075.786 2191500.033 2210181.421 2169984.633 1828677.167 2233347.11 2033728.335 2048596.183 2064596.961 2074500.032 2932817.629 2742375.171 2438363.019 2588127.526 2627745.161 2809735.484 2689915.359 2498023.5 2646499.298 2805651.611 2823303.279 2343474.114 1967643.191 2207008.312 2754217.825 2242738.982 2126768.378 2403627.02 2377059.619 2193074.196 2291937.331 2349393.077 2377334.301 1800708.901 2181708.694 3152216.761 2359961.231 2300367.16 2110526.065 2260830.421 2236660.754 2256305.129 2421667.287 2515179.324 2383544.333 1893046.965 1930779.506 2746350.493 1901264.555 2063068.896 2014078.038 2245565.97 2149777.601 2343498.376 2229282.066 2651209.306 2356825.257 2301525.633 2232758.931 2518412.046 2045992.455 2017355.185 879013.5656 779096.5461 2616584.426 2356673.013 2551520.477 2075118.785 2276721.131 2427198.454 2687213.278 2552931.676 2185082.118 2219681.332 2672904.712 1988156.354 2228059.557 1693183.237 1792286.569 1_4-Diguanidinobutane 449018.3171 18295.40297 15658.48924 63224.26848 32778.7367 42880.42188 62433.91602 115470.8726 36850.27178 47323.23936 318465.7946 27909.56659 40147.65136 32874.86366 156373.6857 111148.3591 52229.56417 15859.78643 69918.06195 28584.37523 9759.567476 24147.59424 78111.61339 30004.72703 278503.3494 77641.68078 15091.36255 32501.85453 39643.13768 88860.31431 206497.607 67707.03493 14559.95525 17580.91246 10164.93711 16487.48478 69434.92974 10205.24798 33647.83295 16587.21681 12410.29297 73080.58058 92324.39753 14366.4322 34494.85873 22243.57043 24839.12368 43050.70771 341172.8854 48318.1185 73872.33814 56442.13718 57017.69833 37976.12906 96927.72124 17413.60753 46559.96079 75543.61409 302700.2813 73522.44011 30562.64297 169385.4487 56682.65787 57549.28961 63253.52047 49110.54093 226336.3917 94499.34422 91788.26762 102539.9743 30248.56671 75547.67832 96323.31876 93921.34549 55683.56911 118405.5167 39793.7835 78762.37611 166985.7149 43974.62389 44329.03761 294416.7392 57705.06207 51164.59817 27101.19956 12199.77256 107158.7816 59444.43239 92563.51258 160296.5012 38575.59931 204187.7872 45553.9253 17064.73243 138940.089 127779.3625 62574.44072 15137.18774 73549.03074 10815.42646 1983543.112 149960.1027 50136.45787 25077.65754 86566.68564 10051.58399 67601.50984 94131.19155 119215.654 9896.891973 10084.97506 75043.98428 49631.2298 508505.1823 73024.10147 50568.74995 122373.1461 85603.40466 59076.31696 25536.29919 13942.28942 30596.17512 38762.06684 136026.1973 15108.33646 34593.96258 43211.72603 38086.05292 51248.37116 49690.73034 12314.97611 99525.92752 10276.65367 38997.0901 39065.44111 123333.9368 54978.48798 54165.83953 69581.2065 50132.21514 11274.64122 10478.9727 100176.0192 73211.58273 69054.95988 85276.37062 72476.54833 81567.0225 82027.95193 74738.52007 74125.81658 89639.91875 86730.24205 77437.21504 82507.2092 64401.47291 64138.36767 2-Amino-6-hydroxyaminopurine 799210.9705 632023.1417 186715.0709 861361.7874 1221355.561 787322.4194 1962101.41 934042.7269 270005.0944 184369.928 1203491.228 482153.2374 343882.3823 565840.4224 284975.7703 868547.6171 477807.1804 497784.4906 242585.618 299072.4835 663449.7185 1071776.681 701119.5995 142973.2558 284269.6791 275198.596 294936.8024 484519.8991 621149.0428 313578.1637 306260.8086 476983.7454 522003.4985 374863.1849 652116.8937 401967.6134 405780.0543 243845.6817 549846.5298 242734.918 409677.3089 797040.1677 249690.6995 592185.9272 619982.7156 997682.933 221170.0858 1967515.965 1281691.715 999530.5125 631143.2928 505119.441 439733.2604 230129.2161 109161.3638 155546.6139 148437.1263 336981.3771 486398.3536 127174.6612 789917.0071 3853246.196 1296833.368 495318.9706 992791.3246 1134087.931 1110142.352 697410.3996 546506.155 191618.8633 1377431.757 1376998.902 623280.971 985094.4244 255009.9293 442114.2447 165160.8929 433633.229 715249.0993 367031.9594 602460.5819 735431.1408 536677.0387 1197693.027 4466410.961 480185.7878 655609.0833 227290.0884 4460957.194 327549.5447 256542.9677 636339.7977 370866.5195 508233.8764 264049.3427 408386.2712 244510.314 467139.7228 559034.7359 179567.0792 716580.4268 385540.4098 255250.1175 245922.9452 593902.4232 275511.4018 753052.2007 538370.085 781198.8921 1165328.382 131028.3715 127309.4511 407150.3289 285446.1544 149811.7862 231278.9134 567699.5479 622170.0229 398918.6207 415170.2367 92665.97785 346275.4388 168142.6651 541155.3885 1345012.216 472854.0675 316286.2669 855643.8711 2254322.961 743531.8441 167455.3064 1352248.928 3421709.671 274896.2073 157177.4865 155951.5795 1980657.87 250308.5886 256702.5295 458990.5076 15016.38068 12843.60134 409622.658 552845.7871 656284.5776 653126.2007 494298.043 774140.5915 513879.4533 650662.9893 503608.1816 767938.9149 666345.1056 688972.4785 594567.0919 544911.926 608655.5728 2-Hydroxyethanesulfonate 657365.5712 118916.8484 106781.9873 259137.3153 296849.6003 459759.5463 121543.9102 707582.049 100825.1814 303900.8233 1385532.038 95642.78876 94361.15555 1006132.987 113876.5708 195873.2781 255459.1282 146805.3167 1277922.51 153530.111 74001.8231 433079.6853 334398.4577 214172.6867 172383.0623 167024.6289 80912.42442 367910.3118 137724.5986 77596.88157 358044.1055 179664.4862 217484.3245 204147.4677 186386.5419 46925.0139 1040042.914 68709.82219 171091.1013 170500.5155 189724.7502 4969240.487 71005.17921 83547.35916 160614.1725 844071.5394 142619.4346 489624.2299 3856672.783 278080.7008 5249624.07 237388.2478 156760.3912 259015.6031 393551.9185 172706.4728 336015.7913 668580.4868 1152935.013 252617.7463 717433.8412 1070484.979 543493.6385 151248.756 109233.5181 168506.081 172770.5576 259280.3528 290605.9919 4652192.68 505312.2911 815753.3483 2731618.581 4768945.584 849442.0816 591270.8961 445592.0916 536576.8079 542968.9462 246479.5625 914015.4701 7455328.408 476401.2655 233574.4069 427892.96 239223.9292 829909.4984 1586701.038 1172393.37 259485.9929 144323.7318 31360.58931 200350.8273 58120.46313 183381.1089 204106.333 119079.9424 211289.5004 3055831.166 59939.39017 1379147.332 396490.5445 302584.5085 160128.9793 351194.0058 193842.8082 508268.0708 214563.4593 246866.1873 136020.3457 2420216.586 827581.2356 177677.7573 209927.5724 180703.2609 103103.3705 113467.8829 201278.1073 207436.5909 87707.65296 30051.57997 219740 313638.1307 200779.4522 225772.8413 408844.8269 123847.4223 420413.437 1094766.79 509323.0489 66022.6828 943928.8809 5217423.323 142631.9508 168734.5823 362765.7336 270922.8885 209014.8917 392277.3841 1446588.979 17643.85394 12554.13889 463082.5705 358778.4399 338552.6962 310511.1169 441702.7658 376912.4796 402755.0444 383287.8601 470423.9165 694111.1389 527909.8419 414961.0829 381340.3809 413016.4848 556680.2989 2-Hydroxyfluorene 6051469.374 1434896.929 945313.173 1340836.272 4997561.755 2049181.492 1761020.349 3514698.501 1161770.67 830931.6182 4033672.455 1483686.886 1109763.582 4314190.073 1439030.343 1585120.281 2995316.297 4515380.603 4986024.841 3472100.371 1264440.33 2008945.233 3142171.08 1233869.476 2176444.481 32524101.33 908068.7889 2294385.214 1810644.177 1632004.616 7166431.954 2203171.085 3833757.891 1820344.746 1489309.829 851088.9976 3384118.406 930491.7552 1192603.02 947129.2477 1218887.976 5672066.119 856234.8102 640542.5357 2365761.381 3775363.63 6398567.432 3467894.513 6565052.46 2857084.653 21646128.67 1646806.948 2593479.21 2634635.039 2992413.954 1242186.376 2391800.576 73991360.11 35274807 8636290.444 1870540.61 4550185.47 95780970.25 15965764.55 623573.9156 1294342.501 1030884.122 60216146.19 9162219.645 2862563.421 58807478.92 16141101.43 3066691.635 202492003.1 4955522.012 6070016.949 5283005.498 3743515.127 28019235.82 2891280.316 3843574.478 7695992.632 3742693.431 2344427.634 1446475.535 1771908.876 3913656.858 2050833.302 4926822.084 65062837.42 770051.472 5110794.025 2480455.946 1796107.284 1662492.556 1203340.441 1745855.695 1373536.04 12041028.01 1984521.858 2578187.666 1231984.174 2304891.129 1924476.485 1845416.899 2172277.7 49210898.35 2208201.051 2580874.375 4328481.384 9576464.97 4429947.045 17643470.54 2215472.178 2114677.633 1891508.338 3582951.784 2021541.499 2493034.797 3423344.291 122130040.2 2163916.674 1423349.885 5894976.281 3564712.515 1788240.719 2203365.095 1944559.805 23749418.76 3421123.053 2314342.255 3937139.012 36950663.12 1788849.898 1398400.373 2128281.346 2092606.048 2289104.887 2386113.626 1581940.218 54418.65115 46723.42189 7634069.477 7500670.549 7249211.897 7356797.324 7209910.125 6970610.823 7235206.903 7212936.112 7244512.984 7272584.036 7365949.986 7337294.427 7651473.056 7748012.483 7484570.387 2-Methacryloyloxyethyl phenyl phosphate 954908.8013 61621.39769 14056.88912 13665.83948 82321.2836 29740.96375 101421.1728 19702.43394 26337.25062 16880.56813 15085.20184 14731.5864 14299.45469 429918.5512 13540.20484 23268.07894 21497.88759 23273.24735 3174895.395 18447.08545 14212.71541 28768.47039 151800.6221 14204.99576 83144.50243 13733.94117 14399.9598 22335.68299 30303.23604 95835.34824 15435.47784 17226.93855 14397.47781 29542.12856 14758.03415 40294.5447 15169.09901 14255.79119 39663.92409 20262.11995 14329.39665 207499.847 19726.90225 14133.96354 14192.39561 206593.3561 30554.96076 23705.56026 904924.1566 204407.9615 1556156.184 25189.65367 14042.83302 14718.55344 75150.57278 60951.38982 14930.39103 24773.19599 237244.5317 14657.54027 14234.79378 21948.19465 22494.48365 58935.19616 14426.44445 28150.50727 22004.69125 39539.93996 40593.54111 14622.94748 14481.60482 15406.41457 251212.1911 82172.78781 22793.74872 15142.76185 15521.39654 23700.03773 19084.36007 14973.59025 47343.14223 41775.08881 19449.99822 14993.3104 15063.20481 25072.04689 26809.12274 15614.6447 190954.6712 178921.0649 20617.245 33858.50575 13727.83852 26326.85954 74457.89711 25591.80747 14772.88325 14039.01455 3922141.894 17330.22811 25219.5515 16386.68214 29526.15709 14234.89154 35669.24726 22924.50494 24347.82255 14553.54524 24670.7757 16291.80578 784841.9732 15937.61091 50316.13261 23700.88477 13905.65814 14216.55146 14188.41655 13874.57695 14510.68525 20036.31857 15171.83487 49561.55894 15024.30475 27075.62401 22683.60144 15129.46788 21277.39172 13873.3369 88372.4396 96662.44135 32840.62851 261375.2758 1213582.165 2013941.208 37280.06492 30309.91111 83765.18326 19854.68915 21189.35673 38198.98903 14074.15739 8480.416356 148739.5665 131103.079 132014.548 124840.3446 123123.3803 134689.5673 114140.6093 119507.3887 127808.5314 127383.9189 104295.4038 139259.4581 134434.8385 127650.211 120785.2972 2-Methyl-3-thioacetoxy-4,5-dihydrofuran 548267.8519 203161.8293 394997.2283 131113.6945 129477.8987 756988.7772 128962.4807 420407.8422 97837.55437 144407.9328 240287.9551 275516.9008 102014.3054 358518.603 216033.1911 292449.1501 1220821.204 298291.7473 233146.682 2172323.698 645237.1088 126279.269 92524.21781 316848.8188 167591.2116 136002.4077 78120.5382 263041.8829 3690809.673 66450.82188 437013.0646 272123.2382 161932.7907 914191.5771 383072.159 61017.1879 120212.3796 135149.0291 4595144.3 1203377.44 101826.4122 308822.2701 1173426.311 2181879.056 201108.5643 408893.5378 241657.6534 135905.481 309648.4285 313718.4002 328450.8838 3031965.029 83372.23087 163964.5499 142364.7276 56823.14238 119698.9889 37215.33994 145542.5914 191713.5083 224155.7402 194276.9237 59458.39668 148052.3294 74708.14308 814257.0719 68781.95165 29486.95175 1061877.948 101440.9515 55192.66366 506593.1432 2216638.942 285743.5048 185642.3579 174820.9026 42541.15145 167544.9497 343277.2814 219933.3511 723186.2464 447151.9327 78640.33992 30198.00892 622680.631 94030.85063 159455.8869 3447497.439 339213.7659 64798.66435 148542.0939 241146.2754 630439.8308 2890363.753 198752.9661 106117.3642 1260737.918 1201067.557 491077.5658 67573.25339 406956.7156 208809.2885 598239.3434 622070.9528 316126.9583 125741.9986 110651.6536 1662731.61 225859.1618 296731.2786 400118.0976 1175206.634 2894761.846 149776.5117 98870.51452 126498.7298 138024.0801 138232.0511 213564.1674 260051.3318 122944.4958 239085.1186 75766.07423 354308.3931 23471.61395 187970.1902 829295.29 1158546.409 237067.5201 245503.7425 88250.40724 310573.77 701472.2482 79884.56793 100419.5091 161502.5422 55299.26393 1517329.921 212511.2167 216513.2868 20071.44274 30990.63902 560010.7718 592004.9771 466013.9508 522508.3862 514113.3739 493463.2314 497036.2927 532545.9077 541539.0038 566253.7123 592446.6693 609183.4896 629569.0372 681307.9943 751303.6339 3,7,3',4'-Tetramethylquercetin 1625568.063 297823.7783 127941.749 549063.2041 386302.7179 706594.1546 195588.4242 587750.0923 212725.5995 237201.0839 801384.8588 130585.6599 223284.9597 796512.4323 620120.6457 267273.1262 147884.2141 230811.1136 1999675.969 86012.30299 295727.7791 342765.1923 423847.9952 299922.1431 650777.612 220581.0288 123553.4147 568663.9053 213232.0034 201439.2576 400073.2477 254577.7071 187081.6676 165777.1093 213519.8536 143564.4296 994210.6517 251254.3338 172780.4065 306327.342 85834.73279 1553822.792 252048.1286 113057.8668 198889.6549 587464.4777 122300.4855 528473.2996 1672344.204 383329.3992 2708570.53 283120.7838 232068.4089 285266.3121 271725.1132 135267.2909 742867.7366 359317.6696 1050705.856 630569.6262 598029.6004 2246419.792 670943.7939 318050.3748 459236.838 420318.9608 394329.6363 508993.7162 611320.552 1467483.868 425792.1396 772844.0942 2394549.308 1633925.098 770759.8158 709735.776 574104.692 556521.4862 623444.7718 195943.7112 1022741.671 1153238.18 323773.7519 391239.3165 520158.0822 256933.2862 744561.466 892485.7435 878557.3952 426061.149 207358.1934 527238.3629 232245.1452 193703.3195 220895.5567 167090.7943 285815.4542 172858.7122 2104199.249 206928.1142 568044.9087 210439.1046 328010.5874 158593.8502 239859.1851 157317.2439 704423.7462 556491.275 347293.6521 335307.5466 1698586.996 535647.3081 357974.2617 475703.0345 148177.3915 168135.1173 247719.2513 169857.6806 171177.1735 399016.6635 47020.37993 193710.837 414207.4614 535188.1629 274884.3127 183557.8594 117482.3268 488045.5654 1296306.942 490582.203 92649.44881 1201793.89 2917347.23 113340.6864 158513.9288 367525.3771 460952.7441 366557.6065 370007.735 769821.9382 11682.70854 7162.693816 521735.6793 521553.7218 527241.5678 532961.3316 555534.37 565835.777 517013.4985 534356.7657 448960.0701 479951.3369 485775.2255 508670.5823 466321.8757 497978.4867 560515.9518 3-Hydroxybutyricacid 16929630.73 8150047.417 5267290.597 29390343.6 10053540.03 32986654.67 40731590.94 10750402.29 10245187.2 9678830.078 19503594.04 5010362.795 5477014.509 5873340.016 13235599.8 12720205.95 11896036.61 8285793.392 3859989.191 23761028.75 9649001.459 13514322.08 17869965.88 2793151.232 11317871.18 4402516.995 6303788.463 7365398.095 17925244.31 34884052.1 5667174.728 11707022.53 16869406.27 4238542.832 1658524.749 15376892.72 6435767.307 18341283.98 27862834.95 23856510.44 10071129.43 2438340.396 7613576.016 15050239.6 14411596.39 13210931.15 2364641.821 6738893.395 10831838.39 19274502.12 9785959.154 4738949.028 7473543.059 5409609.534 4942279.131 11485882.95 4090998.656 17151262.01 13265453.04 11403822.74 14418414.18 48140666.29 18893049.61 45839867.22 40448886.28 17353867.62 57581192.41 8811088.457 46653833.82 4732759.808 24790972.71 10039797.38 7136699.372 32941166.02 5540445.222 11917888.18 12732433.43 25307026.64 19221414.7 7513429.426 28164762.56 11635487.29 18055312.21 32660622.18 21618784.02 34394142.34 25955238.72 19341386.77 15970160.11 3223688.076 8570353.384 3725880.035 12538491.87 5466742.945 13016298.81 14685696.95 4703522.715 12890620.99 7397340.418 11778902.03 30992085.7 14420737.69 3185129.997 3202046.731 5810018.275 36352813.72 9166980.41 21440383.65 4494393.034 36466120.17 3803622.812 9761138.247 3277002.238 11104919.76 6559101.198 23496681.4 15457746.18 11352214.84 15749815.86 4722291.466 4248049.396 28410598.8 7570921.971 10851820.78 9385379.645 10347279.58 10457613.25 20871287.68 8185489.687 4212426.369 2188012.792 10880431.19 1158244.99 16501252.26 4532774.005 8341617.171 14552015.67 18284095.68 19200710.41 19354805.32 454038.829 10272.85393 17821655.85 18042590.49 15264576.84 16726588.19 15204210.93 14977148.88 17528515.14 15172819.91 13161354.37 13891637.46 13666665.4 14497030.38 13149480.16 14279943.65 14111890.6 3-Methylindolepyruvate 4864622.223 8859339.513 2719598.168 3977041.6 4683586.583 5528570.279 5080295.202 3478976.244 4491954.728 3755852.748 4661727.702 2936797.838 2944241.579 2520394.965 2170171.099 2854155.885 5243846.173 3894165.336 3462136.366 4893393.557 4051338.458 6609741.289 4099938.041 3620629.913 9945051.189 4252605.271 4910305.801 3543104.348 4316484.424 4215405.025 4796334.226 5952444.582 3916275.207 6358319.996 9697862.465 5890645.853 3101130.634 6224277.743 6014885.701 5601588.224 6808369.967 4233295.5 5568206.856 6233103.96 5261004.179 4038652.861 4426995.698 4330776.32 3469563.554 5200650.755 1914511.212 8114151.952 3145164.069 13979233.17 6055684.178 4788966.222 4429791.325 4069007.51 4405680.857 2504700.76 3177326.666 3949930.082 5270247.217 4344678.048 2717298.641 6987160.318 5641592.44 3745513.941 3334906.666 3946268.363 3502802.352 3010230.329 2169801.047 2424036.289 2359221.345 2295295.509 3446162.618 4451107.289 3199950.827 3818994.363 3406315.137 3000682.562 3164572.153 3131427.144 4317316.741 6237539.59 3609230.3 6310375.433 2804012.828 16395420.47 2990189.568 7211866.921 3747628.327 4386836.269 5838309.577 4150653.964 4150708.095 4572845.437 2949160.413 9704540.325 7085516.353 4114853.201 3982554.947 4056290.787 4174461.765 6544310.054 2906802.233 4369871.964 3393942.104 3958497.617 2950421.515 9330658.562 2805452.78 5561379.966 4280928.029 6799155.536 3028964.489 4521446.101 4619650.614 4006173.973 1470577.79 3535316.207 9317828.64 9136576.438 4705168.628 6636236.792 2511442.72 6670349.65 3854550.975 9017066.502 3369639.994 4038926.014 2510968.299 2579607.943 3450296.351 5716311.576 5841082.256 3208853.898 6229484.497 5175296.243 13287.78736 8367.882539 4739845.625 4839268.573 5022774.806 4783348.031 5681803.934 5424027.004 5419199.518 5295327.44 4970164.021 5529288.991 5175623.936 5730123.799 5178141.075 5910950.81 5622957.337 3-Vinyl-1,2-dithiacyclohex-5-ene 55517.57403 53822.57699 31292.19834 46789.653 30453.65239 33665.0382 34580.47724 50303.92304 36169.91135 35469.26811 33491.45571 48633.50641 29676.34985 33322.36523 35896.03378 47560.83832 69095.45171 62949.41862 33635.46274 34298.16852 65230.38757 31643.45592 38727.85314 32602.33089 32640.34442 64921.49232 31072.22125 44760.81296 27543.23164 33888.07211 33470.31584 36540.95039 35873.97502 32989.92209 50092.19185 45121.17633 33867.00569 32593.02344 33741.5809 37278.51276 34728.7218 57037.8149 31271.69649 31975.83072 36144.14038 42288.26174 34527.17272 41370.22526 75215.77715 52924.65657 85306.04776 31840.09017 42843.10408 33454.79865 31903.70306 36649.25684 31415.51491 37856.01642 33611.57917 2825989.491 42911.85425 32356.45633 39232.81717 53974.74636 61631.98202 36336.57638 31407.70847 32871.91621 30379.73305 33558.37062 37174.15832 31426.16759 35406.32198 70105.45057 10347214.35 1077264.697 41558.5166 33159.54065 70045.14478 32219.98013 44711.5438 38864.72764 32098.56723 37775.42934 35540.1923 37854.72823 46468.25759 31328.15278 73711.19342 6848283.337 70388.769 32336.54711 63924.26351 31308.68301 29397.36003 53558.09882 40537.76989 35884.65907 50933.97119 61843.49625 66377.00798 41252.38526 38224.62998 50082.53228 48660.84346 43918.42049 2153055.293 47864.50884 40952.32288 38246.37909 55068.0627 33879.03152 71024.28263 36446.6007 38632.57757 41371.96659 54643.68132 41727.96453 51867.31356 43389.61644 31974.70502 30065.53474 34270.63983 62593.56687 70160.96454 37108.75092 52141.8652 41077.54499 67214.64208 34250.87903 68229.73434 41249.23709 52530.62479 35809.1298 32013.42407 41071.46496 49781.52167 35418.00542 37028.12758 67051.94047 23101.63751 19313.30071 65915.67353 60027.81333 60753.81329 47335.8007 67533.51458 42153.37919 58483.82625 66634.79639 53862.82542 53049.61284 46429.08539 79926.3709 69658.48545 56214.389 57405.05931 4-styrenesulfonic acid 24851589.89 39934990.81 28744770.98 29537405.95 41782188.39 56523503.62 34875282.36 42925200.26 40972149.92 34473544.03 46959083.56 29277823.4 24826817.63 56686150.48 46631748.89 39031451.2 26891788.14 30089680.41 36113451.16 23094926.92 25936292.63 46587260.58 41361587.83 24958619.33 30137369.36 29092321.99 30304345.5 42418277.75 43337901.91 28554746.96 50357556.64 33557766.43 30012823.45 31128632.29 26308158.72 24504725.89 53525402.28 42606330.35 32897246.02 33777680.29 31568112.98 46678579.97 56130366.09 33804627.48 37169939.51 61376995.04 38591727.79 36574146.91 43689185.88 39052233.72 43919998.31 29470862.9 29233571.18 26662932.26 42394098.03 29702726.88 24144876.28 26422582.13 47995550.28 21842159.73 49581372.92 56325096.15 27111819.54 24574980.2 18445653.49 35605653.97 49002219.82 17013466.88 42381049.92 33431488.93 30080068.72 40251896.91 62953191.52 27479828.2 23885434.8 19040957 35038087.24 43686461.54 33898083.68 15365796.84 42079702.34 52976865.51 27044899.91 15693844.79 47351087.6 12777522.88 36180832.85 41930403.61 59885065.61 33950275.45 31991055.16 28787844.62 19413515.01 35175399.42 39025765.44 38911372.14 19957671.83 26071296.83 33895151.24 28631747.16 41776370.79 40730431.09 30255165.22 36899013.3 33119211.64 50522925.02 40040912.87 52824815.94 52244668.06 49650804.68 52078796.58 39913790.67 50291414.1 38783505.44 26916008.66 38042621.71 41784287.46 40577945.27 40992026 41479335.62 17784356.24 43977524.7 12648358.77 43071226.92 15990578.82 42753226.04 39069685.8 48374122.88 42723179.15 46784567.17 27290386.86 31042183.97 40959399.53 41856007.55 31162654.78 41501822.67 25737132.46 50826821.8 39679860.65 40379742.61 79102.41995 86089.25366 30641568.62 33703407.45 35046520.68 38902738.89 30998524.38 36834404.38 37047975.62 37665894.25 39730661.36 38942093.94 42185300.21 39282592.17 41974888.81 37416437.64 38407203.36 5_10-Methylenetetrahydrofolate 12284.34292 11703.44241 11044.06154 12102.08288 12419.51246 11906.45688 11708.57173 12400.75747 12185.7017 12100.77411 441751.7704 10021.40914 11437.58638 11399.30037 11085.81956 11967.20884 35634.07743 12901.27796 12677.99892 11348.08332 14893.74132 12372.42614 11466.53092 11961.23414 11826.28435 16114.54378 12548.18052 11939.02897 12052.83981 11872.26524 288642.4856 12042.23318 12498.77515 12279.70493 12013.17472 12151.25722 12880.91481 12006.70392 12287.53739 12354.15216 11942.45031 12699.62926 11531.54209 12256.63742 11683.86526 12519.76709 12686.13157 12875.47297 13699.9486 12452.67724 18592.67971 12834.10131 11691.82001 12462.81216 12173.44318 13324.8078 13197.61199 106922.9867 12646.48814 12163.90974 12252.19308 4327491.005 12717.61042 11539.11846 12607.13285 12700.1992 10760.16907 12498.1922 11846.85727 12899.56622 13061.36824 12673.00444 13565.99335 13726.20998 12485.38 12138.48356 12285.90179 12382.21904 18416.04729 12669.98657 12789.83744 12996.29654 12946.94462 12451.4338 12330.78015 13077.02641 14417.40505 204163.0607 12168.33135 11430.6248 39613.49667 437431.0991 16107.51331 12234.64071 11581.56672 12914.63783 11659.6214 12280.0587 14941.3515 21420.77629 36011.53652 12148.21758 11979.87737 12009.03884 12289.52004 12089.70109 25244.99014 12571.48574 11967.56664 12656.19056 12467.96196 11488.31972 17730.17418 12634.24629 10977.22684 11590.40486 12724.9817 11381.01593 12032.48314 12465.48189 12104.60509 12840.78024 11868.4959 13968.65548 35811.63115 13102.21245 11424.31956 12115.8417 12965.62346 12374.53312 18163.14607 13264.77203 15599.67548 11890.6761 11577.20796 12008.47031 12059.09328 212537.4168 12439.48389 13280.42667 13562.64327 9897.5748 26991.84877 30702.50556 34139.91597 18720.31842 40316.27587 27906.39904 17285.18417 32823.6304 30359.54824 27083.76718 22558.41633 25744.05095 30008.71833 23203.83236 28158.5162 5'-Methylthioadenosine 551174.2042 147429.9329 233424.3227 199166.9806 326668.0462 281258.8531 495400.2656 347176.291 281489.8827 517676.4689 610244.6743 293206.6935 131092.027 192940.186 1301341.297 352422.2011 540926.292 628623.0939 662861.4193 648079.2296 801180.3271 757718.4343 553702.2539 504823.6921 928087.8698 418387.5272 620342.45 489288.9481 555916.2065 487682.0915 451461.0807 565613.4847 280489.2667 391816.2691 373141.0614 485179.2772 680223.3275 901195.7025 126320.2777 244915.4127 459225.9369 405395.6056 1056298.249 387664.912 440163.847 351084.0682 216467.4866 434235.843 640590.2484 384843.6553 354360.4786 235223.3574 201091.4466 357788.5089 392326.5827 284809.7726 582175.616 187054.3353 729587.1635 207279.5864 549717.3923 1345675.002 747334.6307 278433.8512 214057.3583 379011.5966 1669433.565 177473.0615 263291.587 371813.723 423581.1925 543398.0103 454570.7607 1031420.139 438115.3117 327184.5245 520613.8439 232424.4476 287257.128 226229.4185 248764.4636 394710.1563 226180.8673 363532.8446 657730.0988 531060.3226 445779.0777 652614.6849 308383.8742 268922.2229 165057.4437 646823.1119 293861.706 318060.7619 1058582.653 510079.7346 469313.3359 826015.742 770389.9685 140554.4674 807866.6983 679861.0674 432796.8083 598364.6732 657881.1294 825556.2643 117754.159 778858.1368 368431.0422 716746.1993 1022911.294 402480.8018 604079.6607 489806.7246 577482.8793 232714.68 349774.1316 373493.9138 336197.972 332259.5495 77292.29208 228751.4033 614261.3098 427632.7598 485474.9212 722537.0936 435917.7643 581335.2587 670283.4358 594780.2606 261481.3965 728630.5489 676320.9091 354869.1544 376263.9351 509008.8783 570190.9908 396588.7685 259714.8468 290712.7302 10618.70249 6554.651573 429872.7727 490953.2331 533724.1572 534117.1835 544756.8376 535594.2812 548522.1573 529445.912 519079.7324 510076.4548 532552.2629 559561.5652 538972.1382 550951.4567 537945.3339 5-Oxoproline 13774020.98 23972218.73 13597229.01 8532395.448 24250744.29 11078336.48 15898378.52 18334942.83 13479844.71 9483066.968 15067177.3 22757674.44 8515822.661 7900772.552 11150933.24 18530802.06 48425261.34 19140375.53 19376612.53 19197946.54 15946244.21 20638499.4 11815234.73 11185113.65 42383339.88 18654649.7 15387735.43 15480479.16 26575951.5 19303369.71 18987695.25 23782404.78 18432084.54 22929136.29 31885477.91 20177897.16 12628883.96 13301106.24 26538516.02 24702946.31 30747202.73 22297789.5 11139430.72 16089229.65 21103804.34 19462107.4 16516919.46 15263760.9 29594973.3 14772827.6 11401889.24 13685157.43 13515459.48 16059916.59 13415222.34 11367754.33 15793386.18 12494762.89 24878269.9 7717051.74 10650458.4 72272476.14 24979659.33 12068127.35 30604231.36 26708078.26 20689283.18 12836132.75 7311831.444 13445106.54 18384454.96 12168961.29 11097338.73 11964457.02 15725652.24 12215487.81 32957380.81 16193901.89 23151570.22 8612481.075 13293515.42 12810219.17 25320849.24 19611449.62 20258506.31 25472471.31 16975000.93 15008513.93 17854450.15 15745049.14 10402609.36 22523904.85 12152665.72 9202846.155 17141497.41 16093466.29 12626124.47 15439545.88 14754073.92 14733627.02 17791194.3 7508448.354 9894721.515 10247644.41 13623887.62 21665608.01 11819429.08 16634737.51 11226577.07 14576547.91 10760689.02 11477412.36 11291100.8 11762040.4 11260473.18 11615098.9 9086594.98 13556105.36 13904125.14 8589403.809 5157094.304 9109205.483 12481630.82 16085710.31 11337174.89 13702238.53 8493839.181 10332744.56 7088163.82 16513867.6 12662946.46 11193816.93 18697392.7 11013530.18 15320148.94 10341134 8344717.536 13780230.8 11749815.51 9979500.454 98527.59832 71454.08598 16345675.64 16188581.58 16163563.42 16373712.55 17187393.17 16972298.8 17395358.23 15400251.85 16977980.63 17029360.41 17364119.13 17320312.73 18099324.99 17818468.27 17893917.83 8-Azaguanine 321686.6524 34481.07953 24162.70813 77414.07085 200568.1832 98292.18539 131775.2071 209238.2476 32116.64117 57674.16643 122627.6236 40543.01838 55079.64718 303518.6885 93123.77383 97028.43925 58534.64909 51835.60928 346858.9842 19934.12914 67035.07432 384412.9958 69379.51468 19063.65496 28101.03619 21864.35627 38505.54501 225154.712 43368.05233 18004.02411 115523.276 73535.65857 61169.18451 35860.52798 43412.16065 9612.261862 159954.7143 11420.23835 34025.63329 14727.4866 57073.78238 408268.8556 13054.20154 29246.55036 36403.50804 191653.3846 184214.8287 143158.2675 274429.5459 181445.1497 340682.3602 50594.12124 50076.04008 45461.78329 15948.18505 21717.8872 86802.03933 118960.1873 266986.3322 72608.55195 143887.465 745266.9674 523136.5932 80390.76574 39694.60958 19966.78851 20112.64897 156368.2897 124562.8918 161898.2897 198919.3511 158201.4881 814892.7984 493552.209 161376.9781 63917.32084 62616.1744 73666.30026 94107.56094 26262.25909 192561.304 719879.1604 131302.0908 94086.40398 2400135.587 23454.03898 629218.3971 169059.682 98765.29677 82911.16456 29626.9613 154135.5959 37286.63166 53262.21054 18618.24464 75356.88927 20473.8387 12819.19982 884030.5993 53499.09161 131389.1314 43367.14309 66160.31697 36988.09795 76401.33962 28132.02391 34687.25361 183483.1326 66001.57333 26302.37041 249723.2389 162534.596 165546.8915 148937.3177 39647.02805 29582.31533 45534.2721 62523.53583 35491.6314 74621.40887 14822.34308 74083.98823 125859.0269 70179.35752 27805.88336 132797.8105 31793.58704 210704.6516 646567.3802 88047.67028 21728.20969 438608.9808 850222.1633 59821.17732 52844.37792 82866.99467 80561.49289 69908.86509 17832.71602 46390.50108 15159.39937 7624.575877 92150.98424 108975.1886 97511.0079 105384.7783 93800.09998 105850.9248 118727.6032 124564.1393 109288.5297 109522.5662 107779.3578 129352.0463 124620.3851 138845.5401 101071.5844 8-Ethyl-11-methyl-2-(4-methyl-5-oxotetrahydro-2-furanyl)dodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one 2530887.685 2415677.592 2096137.646 1531776.255 2715709.147 2717846.555 2117907.217 4725236.743 2282125.114 1484538.045 4171570.849 2511238.133 1386263.112 3334650.24 2304037.875 2786459.71 1790773.385 2646965.857 1257386.3 2611182.974 1123847.042 2128327.623 3128393.628 3009368.936 1768621.845 3067889.8 2505726.528 7575171.833 2488361.995 7439366.155 1765303.094 2437308.324 1358162.473 1998650.227 3048800.058 1709819.098 2635947.57 2305206.235 2426737.408 1732231.026 1852840.927 2559811.899 9763022.265 2799366.399 2062177.677 1643025.426 1964626.773 2039496.424 2304023.98 2659248.458 1573315.376 2519661.771 2559889.433 1745486.909 4772497.103 3251394.078 3455596.888 3718520.891 3853560.85 1268395.68 2313800.298 1863455.383 2847648.465 1952891.581 1835227.652 1800547.684 2483421.682 2762039.97 879189.3455 2851902.818 2350938.878 1966567.739 5455043.925 2955529.961 2720901.414 6696429.87 975552.4652 1864485.503 2196877.135 3446219.137 3796716.351 6221680.825 1736609.361 3079938.332 1998198.162 1913333.399 7124096.28 3859126.21 2383562.012 8936638.603 2249261.228 1968406.695 1559443.092 1752028.337 1865623.501 2502416.344 2737876.107 9289557.627 3015365.737 1784940.991 1908637.591 2088884.968 1882058.807 1649560.581 2504145.949 1625479.98 2708958.672 2593715.416 2114283.332 2338728.608 5748263.122 2294690.376 3463444.151 1744463.092 1869369.268 2431511.225 2070259.414 2082201.318 1835792.948 2431538.904 742150.7637 1929413.721 2359327.688 3327087.572 2891533.105 2316675.097 2201851.656 1579122.699 5770459.838 1481816.769 2475109.479 3063239.754 4426221.537 2704698.529 1418490.31 2225301.187 3170557.014 1447327.204 2676792.492 6817453.891 885141.3103 733764.0565 1370468.206 1279029.861 1303399.896 1326370.967 1049439.012 1145474.735 1181911.467 1321814.818 1093815.222 1193031.042 1183994.493 1234744.175 1253608.269 1223547.2 1302154.22 AICAR 44248.81845 83388.79796 23409.04071 33823.71719 105688.3929 64327.41301 36128.23687 130836.5485 43452.22796 14444.47528 14800.60692 26964.01664 141403.6288 28583.58015 90287.261 74306.87074 123889.508 95020.61101 20160.50678 11242.68624 31420.67249 125144.665 122162.5811 289148.3343 137668.5872 61431.28983 20065.74872 33404.57348 63961.68829 19086.85916 60296.17416 12479.03598 55092.2777 89993.0486 47382.53778 194639.3874 59336.3852 28423.59163 337967.7373 54664.03139 83107.43505 36971.83098 52167.9255 47821.58406 42969.76262 85444.7649 60897.83948 52633.40495 20284.50137 13400.69263 43124.91408 82837.0875 14681.98028 17978.16125 330123.1818 253878.3111 24979.32175 151133.2855 54749.08253 1151684.107 66304.54741 199923.1603 18715.49988 24638.59278 54991.28426 358915.4221 16561.27694 69600.30881 179107.2642 27517.17308 24805.83227 105173.5886 500148.974 23532.26973 199547.4439 119303.034 178535.1478 20493.80178 84671.32442 56053.00021 389016.2686 14811.52174 671464.257 35306.85458 74393.36231 42419.64878 254591.8032 13778.76301 114693.4151 23034.79411 49499.54397 40494.4356 13787.92641 237243.8858 14254.38074 105628.7752 10868.09981 144656.5001 16054.80925 26819.91794 23875.03505 11058.48574 14517.25261 11629.7725 42930.11706 10457.76008 22125.65626 24048.62824 81101.9896 55936.18457 71301.03034 13840.00436 103693.1268 15034.23297 17872.80108 23426.59913 10968.83267 18511.81008 10921.99628 14610.09379 13896.73256 25516.18926 144960.2895 93707.08803 17020.01059 21215.8195 44283.43124 23358.0094 16283.7246 43519.6053 79868.56736 27924.53328 114728.5069 14818.93483 68641.76609 17714.54308 14238.65535 46021.60771 79145.00606 132718.2275 6432.845172 4351.043218 53544.0753 40220.33469 45547.32503 50851.95302 50930.87058 40653.49137 41707.09477 52340.12688 34341.7499 47531.04786 43978.18696 61421.1398 61410.11555 49928.69989 38676.30567 Alanyltyrosine 53425.16205 41898.53965 26990.95927 23786.46593 17506.48027 69482.83526 19332.46193 102860.3283 98339.46448 10092.20078 369993.6242 17420.9846 12179.57667 9483.348692 25605.62346 21692758.87 30647.34516 11187.2193 26430.00888 11990.95403 13477.91544 9635.92972 252671.2037 10068.48314 16484.25745 57282.25516 12610.49565 13936.5016 9482.566897 10119.10119 29168.28089 20061.6419 10041.38464 10431.12558 14699.85302 1721559.761 47733.17746 16939.7135 10739.87158 11869.54174 27475.0552 302003.2883 9834.407491 16459.25104 9798.439117 69722.44352 12496.45711 389473.3172 180320.6547 10785.04417 161294.7084 10782.11436 29875.40894 15014.22867 21581.00256 149038.7908 53409.95199 692792.9557 85025.91223 315617.9452 15838.02481 92727.07234 216664.8018 105113.1913 20337.08015 13106.60109 19806.94378 34633.16914 74006.43559 704671.3677 300473.0284 367838.0014 3010625.814 4335794.173 200607.4138 2738956.66 130821.9391 50110.24385 6040432.132 15805.59066 652474.368 4945261.8 82749.12171 14380.26055 24859.19313 21615.6416 13141646.99 40825.59496 16651.71766 17089.22805 36813.36877 56776.9694 25668.20918 9425.471575 23118.72507 9727.967168 10688.4345 9550.094379 15107388.44 20957.34665 51877.17154 16067.87036 823621.7499 17025.83321 17238.60652 10143.04069 141650.648 9680.455227 19039.36971 433270.3391 446312.6606 41564.59292 21642.39451 50006.88918 16240.83024 44717.93048 49162.30002 275120.2895 286617.3732 17855.83601 10475.98383 10230.95716 78901.62421 91559.08278 210170.915 36270.81626 15438.24306 10260.43958 141983.0989 28534.60141 19979.60123 80438.7731 91488.47679 107268.2941 10048.80199 77549.21156 19992.09737 550471.0764 15113.68137 248331.746 11299.67453 8839.290903 440336.1263 406230.1853 425688.0834 496232.7063 432006.9076 477085.7823 427057.1978 506692.1303 406849.4662 422039.3381 456107.4627 438281.7791 453737.9605 457355.4807 501960.0089 Anhydrotetracycline 374396.9458 48160.7517 16394.58396 69634.75297 17078.36577 116464.7956 23284.48631 147999.2166 21944.89132 12068.87863 287690.1085 19664.78178 9054.127162 153705.7208 72773.08251 27419.81845 45242.57904 11103.26061 367246.0281 8854.649714 16588.51742 92067.1083 88248.86176 28003.14654 60885.82097 73750.39886 8005.85135 65553.38291 30152.45438 34482.46045 81011.07826 25816.56103 24599.43387 14499.50427 8120.105693 10138.21512 286789.1593 11309.03891 29009.56997 54566.4644 15310.95953 279824.1108 19933.1522 9230.554187 13087.97958 42101.20768 37141.7973 77230.84867 383818.4842 23311.65825 652503.6117 24864.34423 53459.00647 43928.41689 42752.29696 17049.31741 85784.68576 109774.5977 64504.7462 81390.51797 118308.6638 536701.322 59730.17742 63537.30802 36355.98983 10918.478 12253.84128 84921.14325 67414.56035 260761.5701 163800.2132 71326.14113 616725.2183 646385.1316 141360.4096 124910.7473 118351.4037 211977.1585 98623.68528 26731.4982 119463.2284 277311.8933 87605.74471 64929.22658 63896.47921 31150.07005 142224.4242 132044.6706 276724.2584 70394.37862 18490.57053 222507.0269 39958.88215 27950.24512 13624.05958 20937.67776 12064.69248 25270.65073 685224.4563 28285.06374 82202.35884 28794.6905 11936.06608 29873.73527 15295.9051 16656.34409 336667.9053 61291.73971 68188.25943 11920.63407 258134.3852 100808.6054 58084.78493 25014.56507 10258.51053 16302.16582 37256.09125 33251.52825 35587.57326 24358.21244 9917.58377 18695.66114 38673.24919 173936.5372 14374.52702 15414.89411 17453.35961 70274.28475 326497.6969 77170.88844 11022.09019 328466.2868 708559.2755 10383.54905 20832.18802 41997.65187 61562.52494 30904.05471 57217.67924 247108.0849 5545.370404 3825.685053 87996.6969 82361.99646 63308.02083 94488.25432 85874.86676 99307.1505 77428.87658 105173.443 83802.57201 86073.83383 93295.99357 77989.68962 88157.69176 99164.24655 93332.67633 Balsalazide 24238518.63 148969.9516 7746283.254 7378992.777 16278.68273 10077.84219 298867.0605 5603215.821 1809662.67 816559.8375 2428886.409 275145.5441 1589604.463 732250.6092 3600177.502 5132743.655 2118761.847 212633.9597 1210651.449 974926.5424 12799.72458 9484.189603 481254.7406 64067.90455 2420642.103 296342.546 90013.05523 12416958.5 9937.867129 897630.4171 6324786.233 188854.5996 9873831.783 2690969.184 10292.56021 5110863.311 237542.8837 559019.3335 16095.03568 3946454.467 476258.1561 465045.4713 33401.94358 6262944.209 1799509.628 17290183.3 14905.28998 20043403.31 70442393.54 18329309.09 3896945.668 1606509.445 10705.86851 10404.6014 5708614.711 25388886.83 472024.126 804527.5324 9485826.029 51370.56505 10257.61602 10420.56487 3003161.521 961113.2831 30292.37964 2288979.926 10310.71541 2406879.344 160416.8575 6477691.567 10658.11189 44475.63296 492716.1061 455733.2566 158737.8039 10789.71571 10646.32731 14027.69042 18186.98992 135906.1353 6212631.856 10294690.03 248940.612 3118875.967 876751.5763 1711172.533 3650568.035 1487680.3 38708227.75 10581190.67 6584543.052 10380.93945 4489815.624 1118970.903 22267.88996 10545.13224 9357.561149 10274.17703 17899283.99 19532.29731 30919.64761 10711.61294 10044.61823 1914484.663 2822640.726 10325.48756 282965.7604 10084.91442 10195.95111 10246.95926 26114145.54 2729159.836 13600142.58 15600.85702 9393.33571 9983.481347 2313183.957 9888.129889 10481.24711 16890.00084 81813.62106 10572.02898 10004.46526 14563.36923 118414.6579 2008036.306 9974.749319 9942.069464 4998908.604 10879.5036 2692689.439 14517899.37 6559061.847 10022.27768 10366.2803 2450235.929 40896.23145 693247.361 1489444.047 9327038.072 11846.89396 8656.61369 3351408.876 3268974.55 3203932.287 3199691.669 2763246.877 2869133.494 2828026.566 3105008.34 3362724.866 3151710.036 2990944.518 2998456.879 3016690.94 3251817.174 3255578.901 Benzylamine 230951.6524 9256.847249 7209.061053 12134.39656 8330.940229 5162.46843 9608.921028 29339.8672 4647.996317 4862.688714 19101.12729 7565.331227 5678.500469 7036.348371 19932.37399 6673.971897 9461.007327 8431.667741 363937.8756 4201.319375 10998.10332 13257.28748 13257.11345 6495.066977 24188.09135 21506.60826 5116.278165 16639.42433 5133.150298 5712.723778 5563.963813 5306.129233 9402.342031 4130.71853 7991.470509 5193.897115 60102.89398 5281.114475 4328.659498 6378.432676 5659.522812 141794.8066 5050.052698 4164.012757 6073.963326 10512.57619 12756.45915 18368.4026 76898.86473 6521.270663 34129.72407 6812.094459 10921.03779 10383.94381 9689.472401 5295.826597 4912.786052 11497.30448 10639.02371 15831.28252 6645.040754 16910.67791 9310.155865 9195.599797 9127.756772 6730.292388 9459.427013 23483.35437 4368.00815 32363.87021 6591.494735 13629.22956 79419.02933 257387.3527 14747.93526 10209.34511 11139.93744 15470.98683 15780.82345 8463.081457 13435.65604 38908.50913 21346.17727 6195.748127 11655.70926 6294.478842 7517.246958 21922.35619 7642.910268 16170.08993 11708.18443 12603.73243 9035.803185 6446.324007 5785.225756 8952.064297 7970.743972 5794.605534 1328236.946 10762.54287 17240.85755 7329.0436 6105.11747 7860.846032 10843.58637 7499.90549 11934.59435 11765.46971 12391.28406 6397.370016 48414.45661 12921.66795 10099.08575 6040.524052 8698.992377 9577.106181 8638.124475 14127.19896 8079.794425 14415.6481 6168.951825 5042.938991 38882.4919 10976.69417 12867.91205 8436.619778 8240.701353 11250.15761 10245.8634 10850.79666 12073.82571 25173.90721 993405.315 7831.198339 8413.166245 7704.802907 7876.208593 10405.17033 7973.512827 21359.32582 4673.24568 4219.492454 31132.18664 27085.14839 21990.59488 25981.75811 28493.87226 22718.37368 21110.70878 22560.68813 15671.64571 22937.41515 20740.80602 21431.27947 19889.07863 8508.700901 13519.85571 benzylbenzoate 402522.9997 227607.1225 36987.54755 109568.6224 120712.8798 296991.2223 78729.71176 489724.774 75556.50388 37366.08024 1067211.354 44656.10458 39386.02331 368399.2402 198363.0929 97600.69003 270926.0985 97606.79603 661032.7809 61203.77355 57211.18963 236314.2543 565368.7573 75400.67828 162387.8069 120365.0305 59530.90326 508421.4692 109174.4289 115768.4874 301743.4433 188696.7123 122070.4107 130035.5137 290883.0024 51966.4346 807552.1651 21976.7073 66648.10243 140952.5899 80323.76235 1077042.807 141250.0025 36726.45307 120396.5384 898261.8312 76534.85832 174410.2189 983962.3291 127629.3265 1449399.518 57999.94275 159945.6831 168503.8088 328915.6281 104201.9464 202851.025 249811.9882 276299.8428 126622.4897 329950.1216 746373.5138 110289.2297 53334.45494 68521.13394 66381.39256 126584.0603 148675.05 107393.7651 479048.2575 65864.55162 241672.5738 366525.6483 401400.7672 387458.2381 246620.3644 209596.2125 697300.7288 400718.9607 45008.79016 289462.8405 856348.8506 131057.6875 116083.1404 140895.1013 110621.6401 443016.8453 612293.3513 630670.6802 166797.4739 38619.78729 296326.6067 80486.42991 163444.4025 78420.5621 129257.2941 145207.718 159309.8628 749824.9954 246768.3754 261931.509 108846.9884 130094.4612 111174.8975 188337.2204 170324.9034 44494.2814 285939.547 155243.7331 417458.9068 792523.3552 515420.1164 409440.5252 132055.6526 74313.80259 73297.2303 96277.48135 121194.5085 116968.9026 165886.9604 23448.27505 60853.42603 225929.4092 590217.4517 93774.77859 177565.1244 122050.4748 181267.0291 701126.5886 251743.9865 410928.5394 410652.3568 1233930.493 87577.19304 86757.99455 184737.6184 121140.9457 444730.4449 249309.2229 200373.8676 8917.584635 6079.704782 269256.1496 248195.0648 254301.1667 245922.6689 268193.8095 228613.4488 234349.4009 251294.257 247275.255 236316.4477 247766.7366 222926.0875 266349.2206 260878.804 244992.201 Bergaptol 26808481.31 42288899.54 30233633.24 33024224.25 38652956.7 67435443.28 21289317.94 51957823.88 35032531.32 39320230.08 81272291.28 39182236.13 24553615.93 44939839.62 44620311.63 45674773.51 29694047.17 34004316.3 32204433.27 24999784.81 36139612.53 53878313.63 36304191.04 26246797.03 27417192.49 31307757.42 20848819.68 39578141.32 41550528.46 27159194.59 55617055.75 20414970.73 34364997.59 32781814.48 25228892.72 13754092.43 37674937.25 13618501.44 20216550.49 33929578.31 30390957.27 65796277.39 46550615.5 12623940.13 32278906.59 70536881.27 24705856.55 33461993 66434735.04 41499457.48 61216038.04 29457746.72 39991980.56 25888859.18 48457750.36 29282578.36 15859702.87 27711304.71 57530381.74 24129228.35 56505933.47 68536840.3 29756390.96 9292125.839 18059627.94 20180624.45 29766467.75 8736150.157 44278494.58 41710254.01 33017811.94 46154414.45 43242989.48 21521725.42 25832241.39 15857653.88 40572846.51 53758510.41 44260272.3 14042529.71 32784142.32 86706336.84 18775616.38 8633677.648 40013968.84 12509692.19 39159493.85 54844027.48 87949926.89 37112357.67 40355787.05 36345849.71 21359424.97 26008570.08 45958216.08 53719950.34 22103905.67 31625119.02 38945754.3 30171221.77 51282610.92 59797403.5 37739704.03 41206579.75 38771591.2 40214720.92 43206205.17 71632403.12 75051069.33 54832109.32 76777845.81 43465632.43 58087310.02 45094906.45 27391288.05 47454634.57 45856318.32 46959477.58 46011688.99 39554688.21 6610505.592 51069279.1 9309950.148 39682088.84 20202826.56 53979890.82 43435070.44 59334417.92 46448034.5 45189963.65 27465588.61 33641934.16 29948732.02 47873082.21 33783935.55 46584767.64 29860140.97 55715524.93 37107186.78 55086424.47 35103.33791 33512.45404 38854445.04 40845559.9 41631228.77 42973320.29 32387156.98 26407838.48 42982377.4 41140458.46 45598956.57 42368705.21 42128815.83 43668628.13 42766863.23 44833759.59 45874691.18 Beta-Alanine 779685.8543 1405914.688 1137818.14 379072.4523 433856.7967 293214.1841 1721521.886 999354.3496 419089.7588 445072.0995 5038459.438 975013.9189 429441.7149 229504.4647 1402651.678 401137.2709 4398281.312 1076862.437 1049944.775 1063239.359 1148439.455 529567.4618 1232780.091 503335.6571 1415857.055 1950393.224 1114130.751 581655.8721 1378259.331 936159.7412 413889.9994 1801470.826 625338.2491 1479059.78 1171279.436 682149.0519 657744.0105 789345.1364 2034842.863 1873847.792 2003989.108 408195.2033 493861.9044 835686.5038 551545.0327 575126.5175 1432100.477 307315.4502 370883.1716 576073.8908 4901913.349 584205.5771 527950.9227 1168304.02 483177.6227 421558.8881 593107.8068 2374705.481 1125104.02 1758574.038 250038.3991 1599539.602 466128.399 388995.5232 831286.4095 482492.9587 2433675.979 2102165.372 3095414.542 1498000.765 4370010.332 3331438.971 445376.1486 5886779.305 2665266.129 3185898.45 2578888.976 1266680.356 3838142.314 1531900.787 586604.3631 11524927.98 3001835.554 2318213.712 790577.1218 548837.0085 5694153.732 1525742.745 976972.571 1188292.333 924745.1156 981415.8675 1299581.229 779101.0693 884411.453 2009522.459 1480643.297 827892.7027 1370479.459 1205573.342 1137414.248 626306.5969 838416.7895 1478688.352 1080264.029 1366320.564 1070974.465 1354840.666 404598.5002 2064427.613 503196.5373 83463.81898 439647.6868 1861198.443 1102259.66 1800311.181 3007686.635 478725.3554 384968.6857 249451.802 181760.9168 2105265.153 2364172.233 3365730.876 236998.6059 3574355.494 954564.3013 396381.2159 3328142.794 766685.3552 2715562.407 300101.5608 1022827.126 986681.4224 1619904.613 414417.3108 313608.0978 496183.9378 1842766.996 709158.8161 39110.19037 6853.668988 1215371.603 1307378.152 1412708.396 1023042.515 1279235.328 1228561.286 1152175.298 1067221.373 1087196.154 1114339.362 1079585.438 995173.7846 1211413.913 1129367.435 1170692.696 BiochaninA 131813.4638 118115.9313 63216.55823 51633.16179 268774.6643 282715.2652 158598.8131 181184.3579 132393.5921 370577.6311 338888.1717 80409.31898 56108.06907 27452.78654 250606.1214 191861.8491 14440.12572 364334.4498 158022.8774 254169.1347 726256.718 224372.3871 155624.9808 231160.8695 1454664.382 36513.47514 132934.7138 40537.07703 98562.89406 224195.9748 144713.7579 287820.2611 114111.9697 38925.68286 534954.4121 115241.5586 114412.7081 557507.445 9840.519446 198625.8505 8772.645504 253263.4518 825308.773 168409.1301 252773.0906 125852.2476 57718.2006 191063.2368 153454.5223 189427.5202 92361.03094 211136.415 58916.81709 104274.8482 97543.33095 96792.76626 614539.1505 107483.8946 293435.654 229013.6764 325738.8478 711011.9954 586046.4997 194887.9168 154425.0575 444278.6426 2099219.538 112692.3117 145676.7975 106223.3361 296067.5233 287861.853 177371.7634 668705.0029 311659.046 90934.64099 188036.6323 117837.5521 87468.20419 154477.4812 150348.6028 127385.9744 219703.9435 222772.6996 424145.4475 493011.0661 244298.21 261758.9409 80610.50249 156109.4943 37327.55754 92144.31385 60450.48945 96270.44714 136055.9456 79019.84068 61832.82934 37494.93351 177155.8687 277784.5384 227250.5457 128194.7787 155816.5247 178153.8449 229708.7037 99639.11772 77520.76451 445442.3339 101249.9339 118319.9489 229910.7417 293427.4503 179373.0622 310126.4989 105181.5709 94657.00517 143127.6653 63995.48512 45038.41406 124921.8691 11729.94625 147613.3617 194135.6441 328624.9468 174329.532 383428.2968 101430.5788 215439.5596 342138.3993 405373.0332 51075.15809 240008.2206 175698.2276 37527.25463 94982.47872 275259.201 270053.6595 283834.9563 164503.1826 93598.69421 9032.755955 5580.74984 235116.2939 307980.1319 307823.7897 290795.4952 299790.8974 306464.8166 338544.5729 344055.9532 285701.0641 319964.5659 294939.186 297873.2658 305438.1569 296318.0939 305446.7885 Bisphenol A 432245.5555 156621.7321 16017.16549 22385.77583 13355.33085 22495.44331 14427.80548 246640.6925 20010.20925 14194.6192 51028.27419 27567.7963 34104.98355 234854.7129 107374.5223 66062.73151 28800.04759 18332.71772 645662.6208 19763.49844 38390.25442 160346.8364 16187.08807 54030.06783 160174.415 40560.65584 92867.23131 79338.67738 17766.0615 12368.71416 77036.46154 87487.16362 14093.31746 205375.3938 103147.8011 17360.61186 464766.2271 14000.01094 13098.05757 20338.07149 52099.66577 1162774.836 13940.86192 14123.39268 17877.41853 314304.5684 58628.90163 61294.92844 360466.4455 12612.90972 297355.731 13436.6217 46519.65495 205601.6065 33989.97173 10789.96607 345881.1812 17856.28173 59351.58085 351137.152 101477.7855 76055.13607 23394.74759 13574.79274 13837.93963 19405.8089 24330.51625 35226.39607 25953.14756 1025434.095 39866.91142 859856.8329 945150.5413 277888.2333 617804.2278 1421472.38 42677.30697 76355.05939 669081.7858 118382.4984 45194.41279 516536.7645 79033.95734 71019.27263 22575.8008 12700.2637 81979.41473 425754.2917 233887.879 51862.62523 11162.60039 31874.64279 250001.1289 190161.137 172116.6159 84333.32012 88819.25485 12956.99234 622806.434 14836.05172 25167.99326 93124.53348 55372.84732 91133.87777 153881.3918 9412.097529 36408.49136 66431.75627 270269.6812 23046.77012 466189.2168 292535.1791 71932.52971 256549.259 23973.04563 11624.25664 14930.84179 72772.85913 71629.59504 142096.7122 11403.41158 21783.92121 735384.1126 27819.36419 24059.19858 58675.65594 36524.46408 50616.32913 140573.3319 108393.4055 35440.61181 500999.2713 1368171.06 15877.97098 12054.02343 81191.11854 44626.76421 51909.5374 60170.61838 90260.70365 6294.673633 4275.780215 155326.7331 166031.636 121376.9138 138996.4708 150252.9967 132469.5253 124962.6302 123634.9941 131326.4956 137867.5123 138618.8033 142067.8616 144637.3815 138955.8751 149523.6337 Chorismate 485337.7195 75711.79618 42742.4687 107399.4124 109959.5255 178641.3032 71125.03091 239754.0407 57051.75689 62811.76811 278261.705 65532.29323 51002.23326 263148.2699 136015.0202 149479.4376 101151.8597 83327.64475 571215.3257 67237.26286 41949.32833 141480.4967 148055.4189 80002.9848 55623.91084 57002.35118 57370.90948 251211.3693 72167.82929 44566.60847 184496.6239 105413.2436 80250.22102 76645.85922 59941.68923 66503.59803 264894.8641 35720.34326 24889.68382 50105.91261 45177.37895 571045.9892 64937.09851 39828.54137 59939.20089 271169.6269 55876.63581 171389.3673 845686.7271 126287.2492 1188371.25 80742.88102 78092.6182 109889.3175 161769.4303 100993.0366 128865.7097 106086.5071 293900.659 122356.0413 273535.3626 363751.4079 93567.66923 103079.9652 76553.6667 56320.13938 36515.39856 110275.5168 101570.4101 378952.4451 141562.8792 138803.5148 783176.6806 472786.0255 240316.4343 132805.2882 147629.4319 238960.7883 246429.0972 74412.57146 239999.6751 368901.204 170035.9913 140480.6437 160694.7852 49017.11405 155294.4947 333375.7675 373381.1305 92671.90693 88583.86934 204759.9423 81868.22388 83376.70605 79443.2655 75960.59349 71170.27232 102122.828 731516.6829 33617.99704 128439.7152 95334.02259 95919.2608 73416.24307 98358.13289 55752.91846 119514.1581 159671.0009 115191.5738 77493.80471 368302.9658 143476.3143 128501.4659 103402.7623 73513.52049 43434.07992 73823.65295 79589.56852 41612.33085 106395.5011 12799.9319 57111.88069 73253.62437 138783.3487 66395.52912 105859.3047 76177.8865 146532.6167 261488.729 134215.3158 58373.24649 227953.0585 967879.1021 80486.45317 90149.07709 114452.4128 151598.9853 157881.6204 120823.8558 234069.8237 8925.480408 5620.753072 126175.3356 149807.7421 125513.2773 150837.1529 150912.9005 139742.3076 152540.4644 137238.9512 139836.3693 146002.7708 141736.5541 152792.0716 133469.5424 136875.6553 148720.1582 Clavulanate-9-aldehyde 99497.46527 74733.27191 348405.9818 18931.94417 896750.9751 153869.112 209557.779 236171.969 158270.0476 47889.25187 373949.7793 20838.97842 583259.2497 1364400.257 84135.47496 135577.3907 239030.369 103007.8475 62470.89843 197396.6551 56553.33376 233856.8836 464162.7938 329102.7561 230673.5783 568562.038 182073.001 1099956.24 254431.8742 577221.1681 470257.6625 389532.9075 134050.5234 132869.9958 22259.17032 123243.8627 480353.8925 40204.2716 3498487.769 834690.5208 1236019.291 51400.15092 1345968.438 91979.55796 91614.82909 169118.2682 138303.0586 211660.7968 140759.3407 58611.53567 296976.8743 184569.6686 196897.4577 46305.55386 128667.5806 257384.175 363098.9634 1237327.069 806380.8834 22865.44539 54411.23867 121110.7012 621738.5811 37839.1964 258720.7306 552139.2011 19782.45304 722457.4961 250042.5384 916429.4306 153803.3872 249025.6081 111845.3117 110423.7345 230687.6734 215626.5376 575425.9484 124746.5121 270041.4694 168944.3458 177160.8503 203651.9103 480145.0513 523716.6552 135834.6843 656875.9975 245476.9466 689051.0892 1633183.001 32902.28572 20930.29718 26620.71428 476738.8442 862255.9416 1123663.889 1085200.739 500805.7028 657571.7237 33570.9427 177676.7332 604503.9964 568808.7649 568394.8133 221529.9504 276036.5579 115755.9024 1345060.174 635387.2059 533402.2823 452615.0951 92311.60287 111766.8556 135541.6447 119333.9565 257134.8649 24645.61968 523427.9843 271414.0188 332005.7231 153977.4143 2304608.547 716484.947 226208.0451 23509.51206 448018.1295 303638.6332 769988.4068 169372.4171 173624.8224 240255.8261 1081180.805 150090.6598 37721.48844 1318321.98 175089.8814 193281.0957 405616.1679 147449.2026 318160.9619 391539.5081 16934.32322 11390.08286 249824.8277 191889.832 198563.9849 225061.1607 262975.9202 213665.4937 219076.3075 229349.8285 214075.5711 192934.7429 281170.4817 315886.312 297625.808 286017.916 254518.4315 Creatinine 518680.6282 254887.7504 197208.9764 246688.4613 286879.4279 275357.2302 201312.4301 669917.0026 182583.5041 104033.4116 894278.5314 173258.2083 145186.7977 399261.8587 245714.3307 363463.2767 632147.996 176127.0989 1141565.975 216085.0437 76528.2171 368261.8649 316925.3581 114572.2312 197670.139 271583.9182 116958.3392 519976.5792 431447.3613 149158.2318 418198.3985 222136.5857 334918.27 275945.478 320083.4212 184562.0456 883795.2234 122346.5459 346392.7039 257656.8531 303692.2459 2463421.292 128387.9767 185315.9245 243675.9488 998825.9894 216611.7616 332535.808 1930789.287 346755.7229 2249012.462 214604.9421 139910.0115 306283.3903 419261.3454 183322.4962 224816.5998 261928.4792 541637.812 176575.6823 322332.5349 706944.3614 360238.8167 115525.8258 211034.9862 149946.432 267555.9304 315526.5275 389482.5226 610063.4914 409527.7796 532755.976 1647237.815 1084272.567 513338.0075 335459.3291 259867.0627 799969.3611 507983.0431 173063.4769 362623.2392 1381189.896 446313.1042 281037.2387 339417.7022 210138.0728 570811.45 828487.2219 849832.198 229883.2093 194851.5764 309487.9624 234892.6603 198170.5123 280728.4417 364613.2842 205961.2854 263179.9525 1735495.457 253386.9056 344627.0452 285773.1181 241908.5967 256258.2781 343273.4763 198157.0833 353412.8059 454636.7188 284246.4579 267793.1871 645157.0464 388757.8159 271743.7478 264823.0089 112493.6474 127971.1855 279416.1044 350696.6667 245540.5301 185454.3062 50644.95656 283618.3703 210691.3083 179054.253 64640.65974 288715.8643 234526.4691 447725.0985 693061.8288 232060.7051 273475.7344 634333.4682 3976448.734 233880.4732 370778.9872 328795.2643 228689.4724 268736.3138 461318.3374 603163.4368 8804.412289 5955.122088 352918.2771 320812.4414 319765.3171 428650.1769 258610.6375 394174.4564 456664.6942 380018.8371 264017.1251 389144.0976 374515.6572 358841.671 442177.1698 312217.4281 410571.8578 CYS-GLY 2614299.031 1026091.806 1157089.886 1321478.266 1392817.171 11044638.97 920845.2526 2159405.369 1108014.498 1927911.257 1383964.555 1340448.298 1380614.977 2231354.246 2283789.394 1233422.985 471018.2604 1812755.381 2649537.181 883749.0707 4375985.658 1698307.073 1216613.05 1218133.768 2409725.29 575783.0795 740499.5561 1304046.022 964923.8184 1085626.049 1009177.738 1078160.696 773193.9627 475771.8779 726824.7028 656780.3669 2397845.977 1718632.451 422068.0464 1003160.323 473030.2545 3810886.95 1260234.615 872927.7322 933537.9436 1167393.8 756281.7304 1416885.048 2155924.013 1072152.72 4785752.549 1500542.164 893296.2582 860048.8765 983397.5183 625505.9399 2104790.179 785396.2314 1895378.267 3192695.233 2168829.619 3804331.464 1339265.099 6211183.549 1998162.72 1599366.606 1100564.104 1285626.124 1605733.486 1953459.126 8246314.569 2015770.137 3128861.273 2197923.497 1820473.975 1342677.733 1444726.408 1899404.41 1761489.057 1272673.375 2050981.97 2212935.642 3278381.674 2387311.451 1566159.379 1140875.488 2102025.964 2338284.298 1997863.294 1424531.176 1058908.065 1974472.651 1590998.892 1073525.316 1326238.316 947850.2988 1106455.268 895211.6299 3851363.194 17038312.27 1852301.447 779252.2389 1693308.511 931037.1177 1196385.37 581100.297 29757048.15 2866352.874 1266064.102 748339.1271 2786812.787 1859599.468 1468289.904 1698309.514 806953.9236 1231423.483 826746.0151 730814.0072 636965.7692 1524490.657 442391.0847 814819.1327 1194585.049 1225096.285 2041941.004 853178.5296 885579.5577 1168015.773 2542414.661 1191565.347 650069.9707 5947243.871 3622280.573 564195.0687 787609.0672 1234874.645 1558029.467 7086453.357 1059448.387 1295303.783 33124.91474 37539.4051 3417835.126 2896683.731 2588132.619 2908942.71 2885284.728 2375986.868 2806196.418 2481792.295 2696719.619 2705724.77 2595140.823 2695710.1 3048187.822 3059808.784 2664297.229 CYSTATHIONINE 27668.37293 31296.74115 24306.6474 28423.84347 24768.0021 24401.83848 25543.66995 25754.07309 26666.909 30715.71043 29535.49332 29313.5686 30284.85793 26022.73458 24315.70492 25429.14795 33433.66062 24299.80851 36605.83641 26277.1803 25571.94523 26000.0548 23650.11156 24587.03985 27927.01147 26079.32887 23803.15433 24163.51169 24852.78211 30263.62782 25475.01883 24670.60276 24447.59142 25094.28652 25728.8008 24196.94477 25741.99884 24064.33717 25713.52976 25119.99834 25557.72637 26252.43092 26136.52121 24074.48017 24614.66142 25907.23399 26312.3782 24130.54008 26667.70219 24040.77866 26750.01151 24193.85852 25040.4873 24696.03052 24243.23958 25058.76095 25895.19727 25326.12015 25808.34191 26290.45934 25129.5675 34180.5101 25225.58221 25978.798 24967.74492 25502.3765 1285565.396 24874.34304 24698.72776 25641.3402 25656.88756 25394.08103 26265.59298 28056.61527 26807.56874 25790.11816 26975.6028 25703.31498 25765.8873 25968.51325 44186.35058 43995.46789 25984.65474 25511.38491 25653.83569 25304.04405 26900.20706 26233.00174 8095391.835 26080.42396 32724.76828 30358.26964 25480.52695 25561.80603 25178.94569 29117.63256 24900.9243 50855697.69 110503.6406 25705.61157 39094.07938 24644.62067 23323.03285 24786.6 26807.475 53663004.42 516290.1216 25559.37301 25629.47554 14897506.3 25376.91142 25450.99367 6520099.6 26453.45299 24965.22786 24628.2939 24306.6444 23999.40047 24471.3454 127932.368 26141.32884 28422.6417 24534.77075 26419.02472 36712.686 26034.74537 24484.5731 24121.32146 26673.63667 26924.67323 25800.03727 25400.39132 48427.58436 24335.9411 26495.19047 29165.73994 25360.66939 23432.97976 24288.92368 29455.25119 24702.5702 15234.32658 1185723.104 1108702.29 1101977.838 1121375.237 1165760.083 1083944.311 1111855.441 1165394.008 1075256.16 998679.2918 1129427.528 1113189.395 1126519.455 1135715.948 1097432.486 CYTIDINE 1642430.425 3071890.567 15459509.94 935021.6044 1496652.582 970675.1347 652541.4047 3260551.217 1190139.099 715281.8746 1439991.814 17312772.04 991601.8149 1235747.708 1526262.739 2780253.842 2337191.547 852929.9824 1188156.608 1544443.887 2144264.48 1541648.62 1409554.166 2210030.181 5702118.109 2841586.827 2239920.235 1281855.2 1894289.59 958414.4216 2083693.719 1065337.348 1443832.071 3745383.254 4027076.181 968520.2324 2230468.79 488497.2162 2614797.659 1683922.869 2773431.018 1913475.321 1150571.863 685677.6824 744946.2883 1832878.731 7282158.313 1087432.716 3149402.76 830409.4679 3688456.472 1475802.253 1497794.569 1800959.255 1364590.704 1858739.886 2623869.043 1348726.765 2970410.435 1541440.791 1074257.829 2399909.466 1126039.949 507880.4023 1827051.957 3072494.169 1532029.195 1498327.321 1220550.836 2458031.522 1206408.846 3590367.881 2144928.218 1567821.806 1988922.92 4025192.087 4976999.545 1358923.994 1311142.619 1373874.582 1107131.305 2005856.088 1062272.185 665095.9572 1201948.632 2003134.024 1939067.2 1286751.64 1468045.966 841797.4935 1656467.849 714545.2044 1392514.875 3357724.478 2126877.146 1761223.185 2720236.23 2119769.689 3082984.043 3233967.308 927641.7161 2379836.535 2508328.891 3087272.05 2882030.882 2871073.511 365494.999 701782.0548 2167254.647 7289959.288 1898385.23 1042527.715 1239610.884 1673828.482 2219901.404 1198300.253 654534.5067 1744790.466 1716629.763 1904427.994 349160.1981 844062.7388 1942999.204 1154137.142 873042.9914 2214099.959 1749170.275 693137.6512 1475056.754 2263877.345 2200445.06 974380.7544 1974577.719 1669957.78 2022998.659 1366712.576 780022.2697 1109128.73 3447823.043 1487969.328 22347.06496 20469.27885 2418683.873 2136413.217 1919820.264 1983807.28 1734036.873 1667438.379 1615873.816 1712975.178 1982023.414 1924867.383 1969173.13 2028955.799 1939906.454 2024292.166 2021994.213 D-Arabinonate 4681292.321 32618.75978 497017.8193 80075.65608 41476.50982 131952.7894 19899.31241 4577691.307 19371.41008 62603.58896 22041.92095 834311.0254 383195.5455 128566.215 3019074.762 21865.68237 43965.329 190879.7308 13888109.95 13804.90415 115582.2936 817932.4795 262334.8002 20809.60255 21032.53839 419521.6666 18525.30823 171888.0916 11071.36359 327566.7714 4957103.688 1053260.903 137999.3099 205261.273 167156.7422 14581.22111 14308.91976 34898.98183 46311.0402 11614.94825 77229.7803 13049733.73 134452.2302 14543.45233 11636.0475 1594682.634 2212966.715 180244.4526 1693736.67 67501.64055 484863.6911 12052.60839 682278.2651 1005121.087 463601.7842 35386.30662 13350.89332 210766.4068 139399.1718 12039.19498 20231.61059 163326.7568 12813.71754 99760.96943 10794.97547 98140.14454 16861.60287 12025.31082 12082.21348 11572.23747 23818.43316 12244.02717 150483.4198 12239.32447 11756.62976 21123.95165 12074.49714 12115.27055 13172.6248 47295.89732 305107.4884 20780.84612 15956.78617 12441.1027 36777.35803 75544.7189 18158.10537 13053.17529 1948236.033 598311.4198 34583.61088 174304.3661 116704.1504 315586.706 174413.9879 1338397.689 631060.7287 119202.1031 1492962.659 90136.06149 170932.384 154984.142 180209.0433 1162466.992 1362071.709 117933.7002 181738.9842 44668.19256 2441753.178 18611.31405 7246918.175 288187.2128 14048.19776 192373.04 61172.96582 55176.12409 167417.7391 203292.3786 189881.325 1139608.27 54342.31799 12123.02635 12470.31756 15835.00536 56108.99584 23456.75213 335774.4087 1117765.62 568364.9012 2065906.517 105018.6024 1252651.699 1669906.328 85563.51542 14161.29266 1658947.269 40875.27127 200146.2373 83427.44017 12228.98596 14251.98728 9824.445963 695862.1227 699626.1089 724412.3731 695002.1106 654648.9431 623148.5677 603430.7806 655241.3464 786530.6457 713250.7471 710305.2532 617086.0465 652311.5487 687822.1042 600690.9267 DEOXYURIDINE-MONOPHOSPHATE 1293236.27 1020832.131 1782353.161 1996312.868 2090980.766 970520.0602 1103739.562 1159198.243 2175622.398 987459.1512 1052830.238 1599887.655 2326399.595 1715808.315 1437260.857 1729626.155 1573366.512 1963957.859 1767332.57 1036518.051 1935891.56 1223526.518 1939427.679 2237968.811 1093715.935 1364069.844 1768626.172 1390324.027 1723564.227 2068672.783 1314069.81 1806799.558 1975862.583 1756810.756 1399367.769 1726903.394 1802409.464 1150924.588 2208223.069 1821430.251 1669730.026 1062238.45 1433215.626 1628875.553 1644990.546 1671470.563 2186702.682 2079146.802 1240376.374 1761655.731 1171873.93 1589968.483 1486258.162 954532.9371 1465017.115 1867167.086 2043699.623 1499254.569 1684921.549 2491369.193 1669865.922 930100.69 1199620.174 1793494.51 1591666.646 2136812.023 1670842.684 2394830.58 1661128.08 996786.5392 1994831.908 622892.5269 1571172.159 1473328.276 1592646.311 2706136.988 1791391.661 1429494.965 1810526.21 2012239.897 1383228.525 1250113.368 1981638.287 1926343.556 1416528.056 1431268.819 1787607.252 938679.0991 2017153.818 711551.7344 2180077.876 723626.9192 1311065.538 2331586.867 1175985.836 1290892.748 1769493.447 1142922.065 936832.538 1031490.154 538467.9171 1323210.338 1511229.394 1243396.873 1346202.196 878952.7139 1048445.382 1043517.832 1274941.007 1234994.02 814986.4517 634290.856 1971016.714 1874111.205 1299683.756 1094704.898 2157025.017 1629434.81 2007931.079 1974496.248 1210444.645 1739659.249 1169894.52 554153.2413 1799090.647 1165200.052 2462043.012 1342537.337 1654392.186 1784844.521 2145594.885 1665747.741 1104655.227 1966272.07 2399589.41 1604092.928 1307893.179 1606969.535 1625464.973 1074996.247 18031.89013 11711.42292 1854693.308 1388798.359 1414147.615 1357809.7 1435304.089 1489268.525 1858550.382 1609821.798 1158732.06 1541474.871 1427618.281 1721279.577 2108137.215 1274655.727 1531928.793 D-Erythrose 20612237.09 12213705.46 14896212.39 19333774.67 17129126.03 23277898.58 17668229.4 17994757.98 17246771.02 24345045.37 19144100.65 14363224.98 20774489.68 21552389.5 23645313.98 16657073.41 809571.1257 23134573.61 22469171.48 12115359.21 45117698.52 22546295.12 13163471.15 16946825.98 22614393.56 6314742.967 11068963.66 12141892.34 9695196.176 20942242.11 9648896.293 14797672.77 10211998.41 7348209.234 5237484.72 11083837.3 16667794.43 27158040.33 1416239.794 10959195.91 1314587.704 5430975.537 16776559.17 11282809.98 11077029.59 11432711.85 8454562.097 19115621.23 15126523.88 17398594.19 14605739.97 17312144.85 13469142.5 10841507.6 13717858.09 12061751.28 30969028.54 12324702.12 20283538.27 25305976.79 26141378.72 42973245.32 18903651.05 18182875.49 25196328.95 20261653.74 20111798.04 18782754.97 22254850.67 18113685.88 32553582.29 17177471.37 19835866.12 28323144.02 21823681.73 22980324.73 14057560.78 14806663.28 22193141.48 19683457.44 23457012.69 17496529.19 14141230.52 25275060.83 24650004.6 18342899.57 14833223.21 16081040.33 20203849.55 13398670.14 15522528.55 9605116.534 20919836.69 14523728.56 16828294.37 12766924.17 12138285.47 13300475.64 19546270.09 5711755.705 21482376.76 16469611.81 26875528.96 12277152.96 15047562.35 8703454.601 12176699.38 35847656.26 15707136.66 7776624.367 17914617.7 19610994.93 22201857.79 23530795.05 15383305.41 18187099.01 13764411.44 11665709.92 10858151.06 26088407.97 10460167.26 10772337.88 12056680.54 14598892.2 28943728.79 16820298.33 12103333.28 13877697.64 20304375.34 13802237.61 8256138.996 17276520.93 10804478.06 10713742.37 10025174.73 19432120.41 21422369.84 15668672.93 15975786.34 17792281.71 210252.199 198264.4296 17849901.31 16729028.79 18270494.33 17931699.84 16560041.93 17208932.15 16276613.39 17337850.53 17635036.32 16531168.87 16458892.61 16846315.17 16864741.78 18512939.33 17098424.69 D-Fructose 1167273.153 135084.9588 57161.99959 1014863.38 2745020.618 146414.3748 48912.24526 35618.80487 37024.53229 84826.28914 57126.56384 2688195.278 1804421.996 80645.8397 5740985.172 1230073.695 902107.2265 2293764.346 3007616.625 35017.2844 7275160.208 5261958.575 1053666.621 52384.21792 116008.2229 1842993.393 2013027.935 819914.8034 168016.0882 51257.00494 4040835.304 103066.6155 5893044.731 6440151.48 101273.3874 47298.57984 26394.80056 1944078.532 1342263.796 322673.6242 1578974.283 63935.50009 2842914.13 56422.76762 21583.65453 4161503.316 2864920.045 7679305.387 274984.8507 1524443.326 707405.7015 409246.3355 118436.3872 1009049.028 812984.2323 915791.9813 116141.0989 1401970.938 542485.6677 89424.15039 133975.941 235385.8785 169397.5289 1629823.771 494971.3915 6032180.113 330859.13 53932.95725 55532.93224 55278.8051 169137.0156 56215.45402 68079.67505 151443.866 79661.99997 73812.2798 56867.42579 31593.01231 79769.38633 669924.9563 3555305.733 49937.24936 51469.4983 82183.4468 119183.9138 3270089.633 32359.5446 53451.14653 3049015.869 352546.1869 800151.5666 56055.47631 73691.16189 83380.90743 27833.16249 6137561.66 1388137.404 1595891.786 1223384.682 65793.70769 2970520.361 1485217.803 965807.8614 5086144.034 953858.133 501916.3422 109245.5552 175517.6835 8044494.182 28033.66161 4075153.465 54968.16084 88520.21574 661540.4506 1006729.526 885204.7048 36061.03198 2906211.415 2006191.107 474780.1891 376461.9041 26218.52628 45014.26026 64207.12417 1041667.833 110048.3222 660669.8717 289867.404 2135260.575 1788316.809 970004.0534 4462934.845 81529.93803 528927.9489 21643.64214 527840.6879 292382.5107 54806.97325 47381.00173 57622.73299 14993.13338 10662.91291 1164685.967 1284237.928 1257897.475 1214813.141 1316760.788 1397543.146 1480686.963 1305526.906 1373638.462 1377547.215 1411851.331 1491464.661 1310862.788 1443580.098 1318484.066 D-Galactonate 2780825.988 11085.45227 10601.76951 37522.74161 102521.3983 47217.57693 11499.55815 11790.0343 11521.9723 11226.20911 11567.15152 324794.3726 68459.83243 28879.04861 1346242.469 19414.3085 136652.492 65579.59177 7500681.018 10790.78969 508236.8527 390577.3606 103592.131 11414.61916 14496.93777 191419.6095 130049.4974 138999.6154 18330.35669 11472.00475 992452.2519 22831.58489 152464.3113 581014.3074 16000.20338 11891.97722 21457.86349 31874.84453 11638.26174 10733.57778 175360.8877 74556.49562 195992.6492 13532.47653 11108.4708 529014.267 154380.6313 918787.3518 70850.03784 138909.4847 964646.3454 12223.66145 20952.89035 217086.8773 233883.6268 35108.72934 13906.44806 140152.0037 212662.1875 22753.09341 16676.92568 34088.46568 16575.42205 56346.93612 18557.28172 268908.2353 29459.38633 12445.68959 11150.60931 25654.91252 50828.19215 19606.20891 30264.99828 24123.91088 20193.48562 12920.86077 11989.35341 13603.96829 21401.0448 30845.40655 277706.3624 29069.33439 23434.81331 12105.98171 16683.95168 45894.91545 14523.85085 15146.15516 673512.5485 157184.7717 225713.5159 14869.62682 19036.64222 20290.11855 10503.05185 620459.7286 174986.9232 114920.9517 6089709.502 211390.6349 409696.146 558705.1828 157711.0051 220857.0834 239619.7487 31655.28227 401263.9281 53015.58126 2701736.581 11380.49452 1336247.558 11588.10464 19191.2083 96625.06572 112723.8837 119157.2523 12323.81816 537863.6758 335355.7575 97309.957 35442.92257 11598.81564 12119.44685 14658.69718 359652.1302 11875.94159 53957.82784 49862.39229 548646.2452 287009.1151 72912.58193 3134178.414 1703659.14 73129.48887 11392.30669 149177.1695 43218.94317 38655.72852 21249.11328 12853.43506 12810.41838 9602.931564 326688.22 338689.2241 285373.5869 317404.9116 335057.8836 332571.1728 360980.3479 312718.3491 310522.1992 298523.136 320957.0844 312954.5185 300428.2939 347261.4725 334858.9336 Dibekacin 40568.59312 299610.4777 37473.20549 55216.98506 35247.61955 81880.05305 38685.10455 95856.64599 37024.50249 250030.3876 163382.6442 54030.9167 52009.58625 36179.59797 297768.3243 38161.27852 164509.7631 59728.6662 39683.6385 33707.00902 217206.5364 107268.5875 38028.91523 90708.71994 68757.26503 446414.428 477485.1226 61905.49774 42083.73714 47065.66001 246738.7695 35383.39674 124736.3933 919294.437 59577.36979 35878.20114 93747.32053 34382.07917 36708.83769 33522.47771 32529.517 36917.15605 35540.51435 34545.23504 33723.90092 33957.54806 35305.71131 76884.77079 40849.31448 40371.36634 37830.4699 62137.87753 37445.32224 366433.9141 69998.10447 45972.86989 131302.4499 37360.05574 290757.1385 137689.2172 110300.4659 86132.84637 59573.41412 36920.87539 39802.26336 44652.92706 152738.5654 54802.91388 58461.3998 85105.59948 133129.1626 318417.4962 111580.4464 145383.1865 172669.4532 472095.6021 127675.5573 38228.83483 58620.95009 227175.6477 41749.19666 37916.93933 121902.0496 56955.74162 54308.07012 36872.85692 354475.5389 295080.3289 57153.92381 87397.62396 99189.86628 57378.14944 38229.17187 37099.80534 36463.18671 64906.42254 131083.0025 333278.2497 43687.84392 1783950.82 160422.42 38982.79922 164874.4263 92843.14867 156273.6077 983044.8945 38185.20915 39181.28677 198345.9627 2961123.964 169032.077 36877.52145 773774.6617 155227.9283 217955.9827 38082.60813 35479.46725 69375.85641 36276.88227 37472.45031 36143.72846 40023.05675 308178.3016 235305.5438 74623.38837 240824.5942 44753.38035 36021.80956 57774.4485 38451.70635 240704.2281 967198.5288 75608.30102 61293.3009 85987.5939 270209.447 59335.39879 57357.23781 405833.0211 129089.0453 32309.95293 42151.83441 113471.8272 144405.7126 159202.6739 160192.0118 137703.2278 122314.9265 121938.4445 152470.4821 143130.9306 144278.7075 143037.0434 118261.7237 153301.6902 71560.54391 169356.0146 Dihydropteroate 182006.587 89975.81609 163156.0942 74100.19751 77810.98181 51249.51797 207821.6286 132115.7442 179514.1279 162107.4408 75558.8983 226415.5783 68939.52035 306980.1837 332932.4672 87610.89521 1009912.369 183259.3112 306142.0594 298181.2793 86966.23278 302883.6269 164328.7146 131249.1658 90441.15462 318813.7457 352031.1259 478262.0845 304606.7271 204865.2447 577928.7778 391058.4654 280240.2325 506466.0477 355547.0285 364187.1943 107325.3653 339232.6252 81080.8779 158752.1398 363698.3923 144791.4753 214718.1813 297408.4966 216913.4852 285126.4527 205198.4527 158289.7374 163379.0633 200325.5065 536331.9574 141433.9571 133938.2579 310223.5162 186430.8261 124612.6321 161383.3282 115374.8852 285251.1666 46039.19985 114370.9445 780643.44 251306.2708 172135.4417 108773.6549 42102.25816 157230.7491 115665.288 103335.5774 177070.384 207793.0039 128251.9363 151360.7949 96181.99992 83365.70169 69712.11723 520888.911 155676.916 298299.8105 94909.44144 22028.35614 46990.40326 76185.46759 196575.1547 142897.3686 198158.4152 244546.2961 239084.1627 234160.5939 223083.3792 112401.2021 650456.1911 212544.4903 155296.053 620949.7434 302132.9511 401607.1654 551428.4154 104630.2146 206649.7216 414954.5782 360079.1334 207779.5696 356379.0147 315221.6573 590231.7932 223027.473 277230.4215 181031.364 539179.0439 175140.7531 181560.0774 363697.1466 199815.593 409426.1232 106834.8875 188557.9548 241353.9466 219068.8008 229602.1983 278441.9488 126130.3472 256216.1191 68875.05453 166565.9305 544202.7055 325948.508 364884.8744 69503.16886 508646.7681 205721.9741 407289.0475 172864.7457 320551.2682 288478.7957 325058.6192 186900.688 317161.5247 47822.47988 108943.0115 6304.861326 4264.477596 265531.9633 271524.8908 268128.0493 267848.4985 281110.4344 243120.1587 266433.4481 230737.1233 258860.8039 261887.622 260435.5573 238307.9099 257065.5927 269938.8055 269709.5304 Dihydroxyfumarate 4984989.388 4814377.561 5659503.307 5164562.346 4696123.811 4397739.61 4085691.131 5004718.966 4311055.038 6127181.926 4440201.512 5528883.137 6246870.731 5686080.047 5221863.947 4372894.131 4380394.433 4535209.621 5237078.307 4678493.843 4328004.422 4811264.694 3930236.931 4181991.815 4230399.227 3743990.751 4409482.672 5055404.905 4654463.79 4153094.988 4272163.975 4078734.492 4190706.299 3950072.787 3675567.768 3801196.841 4482106.192 4077832.73 3770753.125 4284719.53 4271346.471 4083447.553 4518591.64 5392593.846 4724847.306 4326107.128 4454441.444 4472647.681 3897284.558 4497133.942 4395789.789 3732573.858 5238094.414 4278456.956 3896238.522 3693235.573 4247333.987 4095248.697 4451382.2 4929237.057 4211263.097 5234605.063 4939339.301 4457872.662 4438477.619 3560595.243 6330907.464 4895772.015 4984059.925 4596177.846 4297106.544 4693864.202 4457697.531 3700886.137 3521269.859 4396488.163 4055161.547 3683561.358 3641351.365 4452969.285 3693169.227 4777421.064 4039410.08 4267926.933 3375341.41 3260141.36 3947310.012 3369130.655 4723572.586 5279832.915 5281351.682 4869261.787 5121859.352 5739213.814 5064287.461 5016882.381 5111720.319 5611726.612 5522998.967 4901027.434 3729159.416 4617847.467 4622172.108 3572798.667 4439866.279 4171147.745 4902999.217 3472101.786 4814178.135 4559222.29 4660144.406 4033443.422 4100921.238 4805588.865 4944130.422 4560130.535 4330248.001 4326102.794 4412153.066 4550438.735 1418952.741 4837708.081 3825045.887 3129753.676 4085142.05 4754483.205 3979657.995 4388284.893 4254154.755 4649458.537 4388785.059 4367405.82 4438456.744 4726557.08 4798484.501 4471250.807 5674969.894 3955857.647 4296469.695 4032671.925 1451916.34 1188186.076 6306247.056 4755506.135 5069680.626 4539880.758 5138663.647 5062043.558 4984876.401 5002943.937 3830089.416 4217776.086 3962299.35 5101338.433 5156640.821 3385585.704 3474398.453 Dinitrosopentamethylenetetramine 1766458.715 24333.52762 80969.72418 127685.0133 116399.5705 238441.4703 46449.6282 412787.1377 68372.60865 34804.87319 341773.9999 37838.59719 66205.61236 192813.709 90892.38283 146718.1557 173435.8041 75189.23977 772108.8349 89518.13949 57640.5477 109206.67 79860.82674 29428.20342 31158.59818 33981.03715 14090.51649 145013.3791 93445.96825 204935.9262 1875959.712 190771.5703 129599.1948 85270.47852 30482.31113 72757.0119 105891.9031 44943.33912 81484.68418 33849.30792 69878.44239 335601.2102 69118.59819 82612.90191 52460.33112 167633.2546 19722.05461 142532.6979 886326.1188 163998.3053 4670580.603 98531.72948 64582.73699 48082.06153 152568.2045 39712.59155 67826.70718 261366.6465 349937.4758 36372.63335 273672.4632 2445377.704 187819.2693 146486.9075 88886.36988 106871.0372 48533.78593 77062.94884 661174.7562 228580.1977 38723.0033 40699.39512 979549.5151 1675928.868 33375.19511 41834.68989 257602.0769 173588.6292 188302.6474 68206.68993 731879.8328 505658.4852 127052.8306 114528.9429 412656.4211 114739.2012 178421.4102 286006.7751 1341017.946 144591.4178 42314.57551 256753.9135 54269.37989 13021.42472 71376.57039 91564.64978 34362.64486 41409.83132 6525076.955 31573.41301 814170.2677 298859.6221 100832.5079 55305.05167 55055.91671 41428.62164 114461.0954 201184.1481 201344.4573 16348.56292 124983.8348 194024.3386 78438.50635 48551.4255 188987.1195 84800.80327 165432.4721 127713.0512 98364.79878 66304.3642 13683.71332 187775.2241 34815.7128 146879.9555 40291.3483 56039.84637 85774.51717 249569.3811 202916.4773 187863.6527 59750.71781 128243.3431 6330828.781 189413.6902 276979.6956 118344.5451 60235.54483 196334.1054 105684.0348 234423.4893 12803.84107 9713.762708 211986.8017 251905.8975 273578.0392 311024.1531 291449.2686 268804.914 290689.6658 219576.3215 282262.974 295339.519 258900.4052 276249.3274 282410.1371 317059.3893 266525.0923 Dithranol 112509303.1 66449480.02 84506531.28 104511200.4 93733570.99 123222720.9 97054724.1 95240017.68 91371325.33 126363683.8 102743496 80072077.9 111899168.2 118505058.3 137890382.1 82891474.94 3457011.295 125902396.1 120886074.2 70011651.73 215143734.6 107634628.1 76166748.18 87430640.45 117975770 34960785.36 63769165.9 66579784.68 56682684.31 111997949.2 53760352.56 81016984.17 55617910.7 41300598.28 28072351.86 65318914.09 88223871.6 121054138.6 7920289.383 61094416.52 8930241.806 26936955.9 85795521.92 63260791.58 61648596.09 63534383.96 49973757.11 104117674.4 89176337.64 101791651.5 82330597.14 94900116.01 71332741.11 62238284.58 70583422.69 67948611.55 161251062.3 68522759.87 109584058.2 139565648.3 133617023.6 203782328.3 97013869.76 103568992.2 133165671.5 107796238.4 111333253.8 100202777.1 121468304 102259157 176426315.7 93187988.73 113409088.6 138956520.9 121561362.1 122070895.4 74098618.13 82727411.93 117125719.4 107512952.8 122295125 84693991.26 83865199.46 139748068.6 140925748.3 100901328.3 81526460.75 89246537.17 101682303.8 73798221.57 80600531.56 55643690.4 111905356.5 80209788.36 81424661.36 72086893.11 57050572.79 75251991.26 100526716.9 35391225.58 116548451.5 77211941.07 126451274.7 67573042.22 82541036.24 49081069.08 67653833.34 166187531.4 87653763.89 47071536.09 97567019.03 106972246.3 115640886.8 125396456.5 76227249.44 96461607.77 60817169.16 57845606.12 59209258.35 115768973.3 58219828.6 57477805.6 75881194.13 85027997.01 161225643.4 68335500.66 65781437.24 76938586.72 102743885.2 84432995.03 42863328.43 89764970.27 54995354.95 55689640.49 58670763.72 105906065.6 115667758.5 86689486.22 88212236.14 96123642.61 1437601.644 1587719.955 99001617.7 94680757.03 92926111.99 91845705.64 91587525.32 83321240.79 92393494.29 90737406.26 91503233.03 90343960.89 93530186.4 92733507.88 93390297.67 96120285.68 93209746.77 D-Ribose 499821.822 41120.03572 9038.555939 25961.05245 35470.75835 93471.34091 26294.01975 96697.5123 7369.950474 9407.387165 248059.0022 19151.56142 8575.210176 63010.32226 71765.53086 16785.6226 25399.01432 11231.60963 526414.8356 10899.36516 11212.55074 64082.33275 65814.89302 28712.08677 12706.22296 19786.93339 28284.18832 31117.53514 35339.37154 19195.30631 79318.48534 36113.0274 17618.86674 21198.94008 17151.18443 9906.811585 161010.3589 10570.44449 22190.34598 24204.83823 13523.22191 386826.6173 36819.59684 10291.46666 24863.1563 77125.77949 20331.72633 74339.06 205661.6135 15067.96585 310454.1384 14142.04774 36086.73393 38987.06722 47646.63755 13722.578 43501.44987 72199.48845 96000.78824 46130.21752 62135.72651 293670.451 57227.24426 29321.67558 14483.67033 40506.32774 6440.582164 91648.47319 75504.22421 159918.2085 80967.64411 123429.8819 370829.1841 412971.1941 229068.1294 107997.1136 110614.9651 102895.5668 154179.2916 38627.64387 113209.2011 334989.444 61684.54178 51198.12756 46881.03058 26827.90187 73944.46358 126076.8324 209049.0394 48786.9191 26529.70667 167971.5 11073.8705 13582.8712 24876.92722 23250.78478 21037.47119 38783.3885 998434.9853 6681.271613 65623.02733 49587.78259 40357.87076 23948.50908 15242.50293 27654.94374 6347.825269 62409.3749 74516.84944 22222.56603 291735.0788 80454.602 43460.85796 30932.50754 7043.785264 6472.918567 40774.80846 22263.59446 30268.26807 11037.95436 9295.340113 49968.28585 43334.97045 108750.4958 25091.73966 13339.11363 19540.62521 55445.47779 98105.0394 75195.08946 11513.2942 190232.1866 1236017.215 11235.46633 28210.8196 27087.89091 132965.7331 6565.755611 42958.75347 88743.5302 9456.555423 6703.409696 83987.8635 67246.86414 74972.38465 61210.91185 65498.65407 56657.15166 63061.01485 69146.24739 48972.28183 68340.9207 61690.97208 55984.69883 72069.46421 92816.15535 64918.45827 D-Serine 408556.193 393811.8064 372055.2614 396192.3564 424517.0517 389689.1805 836521.0206 561869.2599 481307.1202 485911.4249 425617.5461 426980.3684 447595.7972 619319.5038 540664.1825 471169.6083 1114368.356 787493.1993 742856.5907 750945.9689 689756.9274 786315.0107 577793.3645 640748.5364 467675.6276 561894.5485 582711.0091 904345.2401 786511.9785 499828.1998 1159440.623 659070.9348 575197.9576 667139.8245 684236.203 694281.6338 566185.585 757868.8261 731405.7404 567104.3034 795668.072 437858.0013 558271.2344 577855.6975 669593.2715 578033.7576 628493.4471 340435.5498 399666.5587 625946.9634 736681.3978 505074.9769 328534.6931 736443.649 534944.7301 554441.6346 693602.8356 630446.063 603381.6465 511801.2895 577292.0034 645949.8914 763227.8538 315653.316 541659.5424 826928.3004 1400117.907 745431.0947 441610.9114 376122.9986 863587.2539 527631.8025 568707.1773 271729.2728 604146.4745 463951.2511 775762.285 521706.2837 562586.3541 445346.9531 425585.428 537795.1123 710886.78 383043.8082 861887.5343 645610.3005 852179.2196 758316.976 881928.9695 366226.9277 515065.5356 633785.7733 545146.9575 548410.188 801523.9208 1096675.732 1024350.176 229514.6907 195994.6084 351426.5747 691709.1165 801421.6898 612556.0946 551037.274 610278.7839 243959.9512 280682.6871 606993.4471 460080.0469 334488.1995 677210.5204 602297.7792 619179.0155 497775.5163 785230.349 550848.9453 889055.7577 551743.0827 514229.6228 652695.9296 311342.732 391115.2573 556858.9611 1117277.857 873650.7252 1199024.655 536852.6279 563028.8859 453078.1541 596628.293 681927.8256 897218.1184 735789.5811 482905.1007 573889.4315 596282.8411 306212.5437 421610.2644 477119.6821 467279.0125 8874.997077 8048.140748 589678.2137 629468.7033 645803.506 528293.8056 630570.5858 643151.9465 611442.7212 561535.4359 614876.0592 591305.4484 650849.6191 495425.8913 599268.1997 651525.627 660575.6116 Formononetin 985568.0091 639095.9511 100922.4464 167154.0469 193385.1357 281314.6489 107401.9667 380382.0927 115985.7049 368853.4018 530192.3171 166955.4629 110569.6027 275733.9398 459489.2825 143113.2711 183800.2469 152344.9942 1365479.437 111080.8928 274540.2695 229877.0199 164592.0224 206534.4846 421015.3528 251624.6954 143625.1501 336562.4325 131200.5247 139266.4634 335372.8789 173910.3145 165656.8546 231768.9695 244034.7325 102128.4011 539490.1503 94546.83425 87681.67805 157870.8711 90361.09584 1096632.793 130542.9612 100352.7271 76330.04175 408535.867 270367.0036 298405.8525 1299071.853 139976.1613 2069264.217 153550.169 151316.0581 382631.0905 341025.5226 174397.9079 287932.2564 219750.7917 464707.2319 381260.3787 340444.9488 1095202.621 228500.4453 180439.7625 165687.056 187390.9013 137898.3494 192539.9994 277010.0342 788940.5587 214062.1507 424648.2706 946961.305 757644.0107 590812.7146 398102.6674 507482.9327 458841.329 514298.716 110372.4162 463160.8055 966893.1828 283130.1821 160315.615 223623.8295 194185.6869 559833.1532 776383.8674 701832.9241 394485.7509 79580.03904 733014.5357 202909.0473 122375.0577 192163.4116 161314.135 194160.7132 215839.2147 2793653.242 217613.337 576409.1384 165744.1121 399291.9694 248694.6727 253168.5456 233419.2241 227285.8702 273103.9121 480790.1523 340165.7185 1248147.314 475468.1988 353628.5002 304766.5616 162033.418 178327.1923 169433.2708 184832.8991 160667.665 239855.3243 19155.28436 87530.32863 669054.1114 414509.1288 155949.4669 200054.7887 121209.5101 230667.3125 575818.0837 309408.9824 137651.2289 738375.3464 3203997.594 110218.4745 193387.7744 369468.2461 233828.9627 292406.0589 263466.6955 546369.5937 15119.42228 9525.938969 311499.4285 463972.5347 331628.8854 353370.5951 372746.2144 517428.6372 293789.465 382944.9011 299421.5268 353245.1499 348941.4188 369316.1241 334347.6819 363241.7345 396668.3534 Fumaric acid 3816164.004 3053106.757 7920414.157 977901.5186 3161445.188 10355676.35 13553416.54 11463972.29 886794.7468 7199590.026 4483651.086 2707744.611 1876486.656 1414708.186 6325993.423 3145585.47 25848296.27 2235286.519 155573.0547 6989565.924 2381729.173 15654438.67 1151838.62 1492946.507 4770131.539 25847990.26 7136146.824 3129072.112 12748149.12 626254.5289 282943.2737 6630288.873 2659138.384 3093173.14 3348131.924 7732853.977 6299564.532 12184097.08 5588330.502 11429025.51 2164418.91 3890883.581 191765.7327 3781352.615 2158830.236 2545632.198 6187540.141 6326961.018 5836174.229 1455938.597 2855204.511 1929965.36 6121761.459 4262337.068 17079032.21 5912040.832 1085333.058 3002285.133 1561643.026 2321222.724 843817.6086 2384195.799 618218.1127 2970447.654 2239306.087 263315.636 5700170.956 1868743.156 2500139.519 1649608.374 1773965.15 228559.9724 7621694.219 3322377.456 8435145.101 1425631.349 20318615.85 1189375.373 4727775.955 3262431.66 1531525.993 2471199.488 450709.704 945151.873 1398312.621 17108207.01 700067.4466 369502.8139 1971662.023 5448361.665 65187345.04 8919079.422 3198358.919 7409801.817 16276713.37 17249508.48 10550655.07 6897451.804 10497082.39 8727781.615 6791120.463 12547079.49 3440857.107 780193.027 7488433.073 4066931.777 3943007.015 920114.9201 92031.9345 16976582.44 509347.7285 10978435.97 5608596.536 821678.333 14824326.25 6704124.056 1170890.203 14521437.82 18170203.25 840862.1131 101794.2554 11012735.36 1977783.339 35435605.07 35524195.14 3167696.547 4525442.182 3289782.148 8339590.505 14032228.96 11409891.65 11161121.29 407931.9779 478698.3052 604600.5872 15007040.49 2674234.01 8213481.69 30409767.73 3403846.843 75431.58956 44334.0023 6068143.138 5949516.611 6094625.335 4699887.346 5984900.466 6020671.757 6095715.556 7219254.515 5878598.228 6658673.818 5717855.476 5843406.866 7037607.782 5551693.014 6974502.59 Gamma-Aminobutyricacid(GABA) 128238.9431 228891.5827 121665.7193 178179.4427 252436.5406 241536.5923 212446.3106 401164.3027 197946.6895 73742.94548 149731.8446 134924.2293 278615.3209 212141.0507 280113.5108 208737.0203 328962.059 299172.8055 170794.9914 138780.5615 212635.7382 425801.0386 304436.2833 390176.8977 563339.8372 192737.3716 137556.3546 156876.6752 242237.3388 174158.6673 197060.0262 229456.7152 204797.1887 217749.0051 160921.7723 354657.6766 273595.6704 238924.1732 385209.4611 196207.8371 229851.8405 201194.5305 176820.861 162227.8335 210840.9996 276131.8855 154622.7495 215624.4454 216605.9486 191245.7877 343012.9224 222912.1006 135892.1433 133833.5758 508358.7663 357848.2497 258591.9462 325741.0652 345366.1062 1300339.549 279184.9557 620350.4379 178750.1123 154922.5344 257971.7107 517692.0508 510454.0988 252469.307 577935.1745 173810.6212 339732.295 356423.8928 918969.3707 291889.9783 531198.2808 414480.5306 503852.9293 250169.8538 390570.6726 231569.7842 666550.6907 172851.7122 857863.8923 164449.4328 341658.9268 231135.7064 705789.0904 219118.9268 383126.4727 169152.0852 151344.9483 180389.2208 179851.9223 405344.7484 91479.70633 293453.1471 121924.6223 296429.5935 91600.87841 85260.5142 231610.6744 111883.2128 67399.18539 119191.9721 206435.9931 106893.0497 86344.77958 161390.0603 229798.9103 211438.2631 295440.3276 117860.0533 287348.6532 160220.501 119004.883 165342.8206 145437.965 121474.9647 123411.8396 124711.4479 53327.30906 158086.2747 358575.9596 133149.4148 107970.7002 200864.6207 180070.1856 90945.91084 205176.7081 218369.8191 182202.4858 209442.2476 333309.6143 108533.5229 214336.1824 134081.4899 118293.0449 120927.9559 315044.878 336206.7841 7487.620318 5086.11259 231181.5531 200087.804 194560.5501 198432.7743 215355.5853 206621.9065 241156.3481 214313.4019 229495.9687 214851.1696 220080.3647 242216.8593 239811.8089 232174.3564 237457.2275 Gluconic acid 396171.0358 11075.21873 13742.76556 31148.69082 74349.36097 83737.97511 14218.6647 28999.40079 12091.08178 11744.6816 12459.14708 63012.38886 36988.15943 11084.12082 341192.7765 11463.95217 34743.62626 18003.87755 2190935.479 10960.72036 60109.28605 188825.6697 104960.3776 12413.45332 16549.98452 40086.60558 33128.40071 41757.53353 11389.03916 14375.2992 434261.1264 15917.18892 119264.0427 168921.4254 15032.52624 12302.25722 15501.45518 11268.05345 24652.71563 22766.47404 21235.80023 23475.79816 183561.3083 11746.34716 11580.54294 260715.5249 42696.02843 393445.8949 27557.99953 26613.51887 650140.0193 18628.83274 16667.19386 55439.12292 105836.6148 12689.2302 13054.21707 16115.52028 18819.61186 22407.00753 11801.20198 26398.44308 12706.58913 38327.82352 18670.32057 144676.3169 11913.07652 24513.05145 12124.49639 16128.32473 67460.37811 18887.54729 85503.59073 18007.80497 16048.25623 14340.51504 11925.11323 13455.16633 18641.9708 73422.52277 339200.542 13137.16364 40995.82708 16076.88628 13176.50106 70943.72706 22628.52079 18663.38517 167492.6166 90506.71936 37868.09855 22730.63566 14364.19145 11097.04507 16163.55495 172253.3904 80871.09712 30975.17724 922201.5052 183892.3651 61283.39617 61349.35318 53195.66693 117337.8722 90794.88338 18852.54057 327387.1189 13015.85064 204952.0042 15327.3393 610989.9378 25828.66325 16406.81771 30151.55658 16210.43667 35975.85653 11319.5516 32111.90932 14111.04822 16362.84743 12006.8048 12137.35137 10980.2296 12603.96467 49020.42782 13905.46715 24683.04692 31165.28716 173746.9074 182825.0724 16390.4997 451635.5238 306760.4465 18188.18427 11635.88673 58385.37356 12216.46213 44670.45267 12691.16053 13439.68467 13260.68393 9764.343289 72827.73936 68717.89798 80894.50887 88427.53808 30252.26262 77460.7023 68781.20604 81521.69323 66709.01186 73545.46821 77190.79823 74632.48032 70895.27995 77140.64489 94474.66046 Glutaric acid 12432970.18 6503505.96 8733294.352 10664261.38 10326506.75 13521282.46 10458438.04 10363157.99 9438281.001 13654792.8 11106594.79 9161686.874 12112061.23 13079948.35 14676633.05 9720545.242 402161.6456 14501824.53 14002792.63 6788943.813 26712410.22 12554651.31 7362347.034 9828822.473 13774793.19 3336774.19 6348396.239 6570053.863 5342547.126 12110166.3 5178469.31 8429770.441 5694798.807 3912185.806 2956744.668 6140502.861 8959876.822 15432368.09 786784.1274 5777147.629 904333.3908 3115719.13 9840019.553 6436467.283 6181695.403 6511182.522 4661198.021 10868815.88 9340470.595 10989867.15 8408293.67 9813080.184 8266688.792 6071203.018 8158300.15 6535677.484 18781729.56 6706754.907 10919170.61 14915280.71 15662967 24376115.18 10409213.81 10836419.61 15089507.48 11474865.96 12765877.87 9953383.293 13481304.09 11155537.1 19307967.65 9424893.621 14042500.44 15972154.6 13325041.55 13331229.61 7984727.123 8507318.65 11700942.59 11930322.89 13118756.65 8699919.578 8676131.096 15079116.85 15083049.43 10605171.2 8579355.235 9832800.985 10825550.82 7588833.44 8535855.444 5788896.14 12687859.47 8124355.098 9595033.207 6765341.308 6359148.851 7621647.258 11386898.24 3147180.483 12775890.07 8260632.66 14077550.16 6894346.106 8681254.498 4447306.613 6618747.203 18650138.69 9241230.071 4338001.892 10981069.83 11703365.23 13346853.81 12989335.77 8958922.937 9743212.772 6887144.481 6020429.279 5951270.97 13759314.35 6127428.114 5666386.171 7848626.264 9661484.378 17317122.39 7233221.901 6694202.452 8123211.04 10659451.04 8801298.476 4761806.435 10142407.4 7381953.628 5269095.501 5881137.268 10650610.21 12346857.3 8992336.177 8463909.418 11783777.83 117111.6908 118558.3089 10231088.6 9780842.818 9585619.017 9959913.381 9761240.888 9327319.962 9567965.847 9133131.494 9379711.72 9058527.186 10170060.5 9940131.882 10201604.36 10211999.92 9982206.61 GLYCERALDEHYDE 360690579.9 739786723.9 603089332.8 568766175.5 996188720 479920926.6 604325248.6 679096585 598192588.3 404507127.7 570986530.4 661451968.5 415491666.6 369961171.6 380759060.6 769276724.8 982012910.7 709450161.4 661305561.4 556361634 927702005.9 645181933.5 668078155.2 563147858.5 899468048.5 875561633.3 621627457.4 609124189.4 875244944.7 682619727.6 696309425.1 905172441.3 907973663.9 836161430.4 801226470 720105707.6 679559940.7 497318669.6 1032324492 1068231907 991841526.6 755307580.8 529262945.9 628751977.8 706244430.6 753375918.7 801017737.3 726543868.9 687363492.1 530390693.5 400156971.5 779682680.5 484502318.5 548806824.7 525573721.5 552554997.1 850113878.6 748513136.7 820699427.4 643669264.5 485418407.8 784600979.5 785480519.6 473282046.5 953422371.6 1171724289 663276100.4 945485907.3 1030085221 581211329.2 669977527.6 752200383.9 681019886.8 794800237.3 555384026 728354538.5 1079191065 677784169.9 711286442.1 581522611.3 675294372.8 751380161.7 920615116.1 725659945.1 712968689 839643101.4 1062367779 482807336.9 882465828.2 561049737.7 742599872.9 401374989.3 546705714.5 1035811761 545187085.8 578196761 635197167.8 648917897.5 732419107.2 629341868.6 464015508.6 532700089.7 507167454.7 551516560.5 600755346.2 640505163.3 546830679.7 697756104.8 700297265.4 964258071.9 481701233 497677023 663448389.7 606155626.5 659650680 671261685.8 640582274.5 657425829.7 666546409.7 485655796.7 222051746.1 685495618.4 640232840 461509272.7 548256223.3 577217831.2 682395185.5 412578964 513487522.8 661484272.1 853589964.9 808131546.3 638763026.7 639842760.2 628115804.2 501929187.8 447436066.1 611149927.1 616310467.8 521873964.1 1839386.632 1954243.361 782059037.9 670471278.9 671040383 675111601 777787048 681290875.3 693813814.2 713734362.9 648428088.9 676103296.1 687681923.1 671109019.8 784539454.2 679532150.4 672042466.5 GLYCEROL 3-PHOSPHATE 194327.7175 3864600.682 80312.93384 538002.1577 46912.73818 21686.0339 628937.5663 1434639.763 1363685.892 751638.9663 1588153.317 745379.5198 102942.1612 83063.8937 52368.3516 174197.4229 2606740.107 708351.1886 1586440.701 523990.7532 2273546.579 599158.8495 2423102.734 504329.2085 4233120.213 1595152.449 1359490.111 874511.653 4685216.848 997387.2257 434007.1567 2363496.584 351895.879 827759.6432 580090.9149 3225525.119 1419889.281 3110977.09 169460.2309 2538324.619 129670.9869 148529.5379 1260733.789 1753742.208 2724574.271 1008901.384 1572750.38 250665.9282 1998607.913 1485419.83 396983.7162 64854.72295 564157.5494 1487480.974 1158752.305 433711.0087 346975.5702 1193165.654 613582.2521 311449.9505 627204.7767 128780.7457 378181.7766 572259.6274 1967197.392 123289.2529 2447260.077 786076.9764 596152.2774 404863.0971 1025754.839 689587.3966 644091.7267 189252.6972 1368595.985 326775.6586 1395384.439 755838.4232 507923.4612 182354.9104 57077.41524 540820.1447 607808.3116 348845.2099 683628.0909 185572.9002 382728.6957 362881.0329 311327.2394 961778.8965 710847.012 3104335.855 830800.2716 317641.4243 81156.15165 971422.4034 831054.5461 1086115.842 644264.6832 675920.3064 439822.0225 93502.93958 320695.8383 34502.91255 42372.55143 223861.1901 155565.3353 387768.1272 428853.8254 786374.449 394308.5386 320280.2109 773788.1319 543970.977 783422.8164 496664.8867 373563.3702 352200.595 382859.8577 530422.6166 18263.37927 512556.4453 578010.5431 1440235.472 410930.4732 404922.7649 467141.1041 354576.0266 189535.8933 588585.647 228434.2264 425513.3521 1679407.336 573608.3703 2215169.848 836036.0102 149412.2578 1975856.324 1424207.326 282606.5001 10419.25654 7363.980786 883142.9284 891136.5187 824689.509 841325.7576 905702.6345 934973.0862 919339.5833 915185.4591 870888.362 974551.6826 791579.2503 920046.5965 898794.2479 836900.4722 826456.868 Guanidineacetic acid 492291.0473 729054.1844 374945.78 596487.4584 765524.9108 471786.8469 945781.6045 488895.4664 475224.2013 439693.8658 323351.831 1299741.792 381557.349 211947.9398 419437.0283 979551.6735 233977.327 1083228.471 292678.0793 544234.5004 939913.6861 891903.8745 453737.8937 666804.2428 508868.7171 563464.064 987392.5033 505203.3213 994944.0379 221516.5573 331751.5292 675151.685 892002.5657 999075.3398 773635.6987 719755.5892 380495.2175 701074.1907 378586.0096 483242.4575 668143.4863 481497.5744 468226.7359 709633.6539 876006.0737 596759.1074 983099.2627 505011.4547 553223.6526 847112.3967 169115.4781 491854.6523 177355.5723 623366.2436 395033.4115 390044.4195 731843.6492 406692.3213 347340.8746 525415.6875 740591.8956 378050.0259 1107690.193 297468.2707 786521.3717 821036.1842 491354.3583 205858.8 247985.74 606469.9379 733103.8766 683746.7746 317751.9394 240265.0807 442227.8481 365131.1333 305007.5562 505842.2993 162402.7995 389687.1154 418250.2327 464580.3784 183701.1067 209657.331 525168.9082 437485.2295 433144.0523 683391.2484 718674.5457 357388.8358 406324.1507 82659.87434 728957.5274 556276.287 1338725.219 1601265.305 1050498.93 691386.8803 362698.4675 708796.7198 571521.1867 685721.7975 481691.5054 1112054.618 1006239.349 574147.5927 505312.1912 1322075.987 950367.1655 564616.0203 327850.6052 373695.7583 735300.0567 850053.8328 421291.7791 547156.6107 342278.7885 636559.7576 622556.9396 451980.0506 91981.65518 625353.9015 1066880.025 986126.6467 248535.8812 1118951.139 764044.141 575243.8389 361203.4291 363514.8329 746610.6418 666204.6256 685222.9828 610905.6226 549082.3236 965170.8547 724609.544 288662.4929 521735.6777 540992.4077 13523.95782 9773.502737 678546.8283 693900.8268 761401.9076 624576.2872 626365.5658 739548.3138 635119.4913 643261.166 622281.1402 630971.7074 659813.0587 613343.8954 652559.9856 639612.8758 631706.8951 Isoliquiritigenin 882443.8352 1743287.123 613665.0383 1025080.235 688910.8848 570665.5057 897437.8765 944539.5237 628999.1889 897993.6571 845723.3779 892487.3748 583148.7052 232229.01 1081095.99 942641.3723 18795.16427 1548926.526 499275.6928 1067821.492 2775764.168 2083976.633 604818.9903 841001.205 2569403.387 594939.8546 764298.709 560330.6164 626883.1711 948697.5311 571705.8689 893991.7088 457355.5678 357154.4661 614201.6718 500089.3702 508948.6986 1587134.551 60122.0302 837587.2615 81143.86076 570566.635 910660.1301 564782.0243 485304.4307 490063.3379 405438.2856 868311.6011 696356.0707 818509.5168 203814.1038 1350563.52 867010.4748 708309.6155 759424.3804 444355.9489 1470518.521 1125081.758 839087.641 1504725.537 1422141.823 2852573.158 3124489.337 1120863.105 1091880.494 1087594.049 1099599.42 1482269.169 936753.8467 724480.7593 1044805.204 1273037.779 802650.2019 6265216.607 897454.3603 699307.0671 698357.6213 609813.0514 630347.7009 1359954.389 569261.8513 629438.459 535593.8927 943965.4902 773604.4943 1170995.526 514935.4435 605301.1453 747280.0509 1979278.93 601510.6202 743140.8392 1156809.823 1153822.422 2054511.585 1092670.341 879377.9438 823215.6123 739909.6427 272173.0376 2043424.548 1106155.448 1633766.267 1078599.073 1364512.812 1202732.153 89005.54981 2185473.076 1271018.201 703326.9352 639852.7022 2822187.199 1314487.524 1803863.732 933811.5337 2061336.842 977675.0249 751848.6083 661473.4378 1065342.389 566613.2463 553210.5586 1264808.516 2820717.047 3546520.034 1377080.711 569309.3326 846761.7564 1291392.114 1326050.781 452881.8763 658777.9454 685474.3176 423625.4081 557096.4011 1067406.501 929590.4904 563429.0152 1293914.309 859565.9497 7347.987735 4725.04763 742603.6793 1081745.02 1195462.773 1200278.517 1197504.353 1236329.391 1185997.125 1264952.214 1268093.729 1042343.461 1051812.636 1163577.004 1091474.554 834920.8114 897854.6171 L-2-Amino-3-oxobutanoic acid 1913198.467 444907.496 1005389.074 1999195.12 666942.2699 4913974.324 1162174.095 3682841.389 903459.0919 5827158.911 5776198.533 360703.7463 1119542.924 1112185.962 2994254.633 1086513.543 893289.0226 929749.0286 1647042.67 1002474.835 404342.2224 973923.7048 10224917.74 1423465.772 392369.0471 328761.5551 342299.4355 2495720.014 3116656.723 1880413.705 2032907.68 847619.7956 2314823.081 661947.312 298627.3173 1062748.319 893674.1565 6503730.109 803244.8022 6097893.757 1443805.82 1676060.545 556212.794 1866180.234 1696563.721 933872.7359 496322.8919 4553330.661 4014241.448 2080118.074 5400703.057 403994.0872 613359.5786 3495036.603 1624135.956 2828365.765 1060680.33 904013.0265 1174450.171 1265420.319 1816036.009 8315708.47 2276518.19 413578.1451 446576.4564 789426.3251 557749.0412 1466059.315 3128717.575 1418447.638 1543415.285 776977.1633 1158103.221 3360931.162 1788080.694 1529865.719 828358.2217 4854097.908 5040442.435 568017.6615 1550406.418 1474831.509 1945033.999 2395942.793 1525684.485 634480.8323 1640155.8 11310459.37 981910.0978 515466.1343 2186338.166 906984.9215 722331.154 237083.3595 608872.0395 713621.257 1812934.426 2556168.992 1852370.851 749526.8381 602245.0932 2523940.15 1113967.458 506760.0619 825002.9772 1172127.576 1125499.976 1817145.431 485652.0924 2129998.363 1438847.226 1438147.374 472311.6704 520892.7413 4247432.536 418516.9789 1370516.317 1960121.134 1938622.116 842372.2129 319956.6984 385540.3175 1287160.348 1836672.854 422483.7574 703293.4077 359160.7859 3092865.453 757068.4605 917288.5989 412599.2026 2690242.938 3344180.604 332320.0383 1460503.247 1135427.973 673773.0465 2717282.566 4118493.451 8404685.352 10328.88188 23492.61962 1553603.482 1519152.162 1561984.854 1494776.764 1598590.559 1747018.737 1658632.903 1665967.241 1504400.541 1724715.054 1707147.781 1855268.549 1639144.824 1685561.641 1783398.971 Lamivudine 580341.0242 36903.73015 367486.7295 836278.8951 337539.7429 1316250.245 871725.6679 562565.9545 312231.1061 749895.3768 1083629.369 118990.8725 254967.7286 648013.2716 432494.1373 574266.4457 292505.6833 309681.4761 427881.5445 178082.0979 134502.4963 530402.8601 1368064.921 284815.355 194012.5953 158809.411 158378.5572 608084.7088 486468.26 389152.7966 414410.4925 187786.4568 584367.0426 146194.8375 72722.24385 291360.341 885422.8933 891900.0694 289758.9362 600002.0049 297920.9375 596744.4304 249437.1608 489438.3356 669033.3225 762219.9243 140876.8834 698318.2726 1000629.115 1250214.1 1500805.698 168590.3906 244105.2009 368470.8891 420946.8751 566128.8088 314113.0335 197913.1469 397589.8119 686006.3013 687428.8883 996913.4205 486965.688 220383.89 369325.741 250603.3662 1108824.455 506504.5077 886143.1292 1017055.444 1058916.676 274275.3614 1425959.65 1199778.88 674477.1778 1244000.831 40775.34298 1269510.005 1076342.005 323484.2099 1033407.782 775458.1895 789198.0439 718494.2322 643606.9068 488573.7759 637334.9239 1473408.071 416516.8471 35160.97659 390090.3544 239560.7825 403436.7536 101999.8289 155186.7721 190781.5014 252647.4409 427661.6282 247837.3928 142930.4221 142340.7051 419760.8032 193354.5449 109426.2572 227027.5469 121487.8252 386040.4668 461299.1221 249182.4123 367566.3939 321334.254 237904.6185 231352.7905 284646.0591 597944.5685 172420.2735 260528.0916 510273.5284 575411.6109 357758.081 179826.4099 278665.4743 289798.8103 314383.0878 209477.7068 188474.8217 241192.7994 724993.4876 569772.085 283467.6521 200437.6469 637378.0656 338938.4013 230149.8723 247114.4288 358657.6123 309575.6192 545190.4896 865334.536 699515.5761 11255.15957 7283.183395 400614.2163 353644.66 388913.8331 338635.3159 375894.1084 407831.9449 353187.3083 394950.2655 404363.8119 427254.266 421408.3342 402814.5941 429609.7319 407423.1315 413773.9344 L-Malic acid 2523956.341 2750983.057 3117132.23 2723380.745 2147423.292 2555449.919 2242367.744 2669340.739 2188109.565 2061386.626 2173721.977 3004504.341 3181746.718 2366260.076 2772300.491 2774941.772 2528624.422 2191618.62 2714776.242 2227698.761 2476177.809 3161906.009 1473331.17 2350086.401 2308212.027 2166034.421 2187217.688 1964105.22 2295641.518 2024310.707 2547630.655 2142388.923 2221638.604 2212912.368 1941202.308 2090035.429 2345032.9 2226625.962 2321224.204 1985163.762 1720272.167 2198323.313 2513516.107 2890784.205 2236072.185 2426037.61 2479045.875 2463030.077 1429286.024 2305503.783 2311275.696 2494132.361 2290126.15 2200771.514 1976664.558 2197228.214 2141147.257 1935347.616 2248132.692 2614633.248 2776615.711 2741642.716 2380525.872 2164760.267 2615810.689 2174785.729 2918192.188 2730847.171 2712427.444 2477073.704 2308640.13 2437165.939 2855689.139 2016472.527 2285549.044 2363000.872 1860438.42 2041317.083 1646634.777 2489610.278 2239486.359 2283886.097 2338254.467 2348531.957 1784283.928 2117744.532 2287671.495 1737841.611 3047195.209 2817909.003 2752302.034 2756329.62 2559032.332 3000166.872 2583850.743 2673481.476 2831419.567 2895740.271 2714788.818 2742440.344 2233927.057 2543309.325 2535907.006 2287447.274 2008732.925 1831864.677 2410501.361 2380779.542 2295704.03 2602207.444 2461025.074 2386745.271 2342696.329 1947262.796 2422025.67 2342080.861 2412016.634 2293111.703 1750468.394 2362410.006 2664194.179 2624685.152 1926155.496 2130403.57 2210805.507 2742458.592 2112237.174 2169985.287 2047180.22 2400191.186 2274702.419 2617082.609 2012735.486 2739632.992 2558125.529 2403839.508 2263490.623 2391290.349 2249134.679 2262643.088 793613.5322 744031.1909 3371884.803 2581679.778 2736331.063 2036022.476 2794655.032 2406823.077 2743155.216 2678376.145 2256448.438 2299342.499 2234219.577 2601020.629 3423437.344 2012009.792 1925823.094 L-Threonic acid 807028.2356 18964460.81 495693.8548 2878316.344 101633.8635 43856.34619 3136322.767 7413040.839 7411577.527 4159839.993 7782000.507 4047868.987 580102.26 542895.674 112871.4874 703959.5081 12105887.99 3996167.399 7851049.262 855649.6828 12009309.13 2919779.52 12466619.21 2611618.817 22034345.18 8879637.812 6963152.869 3939035.498 22980634.91 4830762.489 2324599.709 12031213.53 2184653.11 1292453.051 3048023.286 15643044.12 7814291.087 14254975.31 330732.1213 12199083.13 560714.2124 625817.9871 7369791.503 9207191.57 13723732.68 5227476.359 8295064.794 1167579.687 9720660.495 7984737.231 664152.4032 338262.6443 2586940.558 7321239.686 5811755.915 2067504.09 1633354.612 6059233.933 2851342.478 1679477.08 3109686.939 656437.9539 1880501.507 931780.9514 9640772.562 651994.1733 12504748.55 3806865.147 3011352.758 2123104.941 3279809.652 3478905.165 3109788.859 1013464.689 7296121.601 1757261.248 6697372.944 4177930.975 3018871.842 964151.0638 367264.8835 2556875.298 3280167.475 1550070.351 5000787.372 910243.7381 2005731.07 1888218.934 1533824.599 5259297.797 3770773.95 14771016.09 4067560.126 1478547.547 385577.2894 6321015.059 4300679.797 5685703.625 3663407.139 3776553.121 1743440.417 391479.6564 112738.7255 331677.4672 211855.6318 1120466.968 187787.0049 1838601.875 1861455.383 4006911.386 1825113.497 1540483.728 3489190.854 2764871.75 3854423.934 2303406.548 1691602.264 1884731.15 1719349.215 2462019.251 2800841.92 2560521.71 2705645.61 8194030.514 1983665.582 1958865.294 2338086.563 1041400.586 892871.6223 2757809.518 1197930.199 2076873.32 9066694.512 2819159.217 11016497.94 4291858.591 790826.5384 10269840.25 7636316.62 1441787.873 27644.42827 40594.43175 4480309.07 4395730.943 4822594.677 4554893.175 4559509.431 4772048.957 4693406.143 4505556.645 4262333.271 4504392.779 4501312.116 4670776.87 4370512.576 4509306.169 4364295.267 METHIONINE SULFOXIMINE 7231644.951 6078679.232 7670064.641 8838186.397 7887199.297 8568355.872 7991538.364 7035957.568 6947705.875 9807127.075 7550952.86 7412117.627 8449150.57 5978978.014 10370190.18 7908114.499 263981.5923 10197918.26 6769355.447 7115079.15 12781993.93 8355311.196 6350763.339 8063956.73 8796932.204 3618226.894 6117120.366 5939391.355 5033938.522 8850113.293 4966493.619 6152791.167 5320641.216 4038434.752 2853119.073 5787718.85 5032037.345 8903412.338 821283.0595 6239480.967 994820.0451 1875626.53 7598428.34 6035442.784 5633770.442 4928785.24 5143552.575 7766112.692 5745898.631 7528972.032 3947022.331 8506208.777 8602104.859 5587050.015 6821011.725 6601650.688 10430361.7 5843808.465 6175410.946 8381507.214 9841603.407 10667146.93 7417041.419 8924012.513 10257883.48 9535958.471 6931373.753 7898081.812 7606915.263 6660727.74 8508977.142 6646217.526 6098563.901 8408689.009 6545046.65 7639978.988 5472536.476 6296036.417 7811232.58 8971642.374 8813157.373 4131644.211 6377680.813 10063023.6 8437043.105 8972506.206 4612786.7 6687474.748 6728896.076 6524309.621 7249198.391 6084391.351 7809719.1 6848643.817 7941104.036 5923199.738 5854265.229 6689566.984 6704820.217 3455263.219 8492746.291 6809672.402 10042211.03 6105891.372 7076985.941 4851066.42 5551761.808 11650828.66 7678020.685 4204792.639 5778368.283 7474839.885 8612278.767 8954583.166 7810118.092 9360458.121 6149957.295 6043803.708 5783018.908 9155283.251 4341195.092 5049206.765 6176763.065 6847531.288 10506667.63 5717880.4 6020463.369 6403379.38 6546396.615 7089433.696 3897500.184 6868112.694 3651726.584 5250879.859 5541709.409 7629608.875 10025967.69 7524263.537 6962037.267 7462579.896 82629.94043 68272.71724 7533078.831 7505318.632 7464179.171 7282650.457 7984921.625 7671489.312 7542938.452 7404261.583 7442926.64 7394129.956 7698668.948 7528535.917 7478693.698 7576476.732 7237414.313 Methotrexate 236732.5587 23680.74485 19592.71836 30039.17973 65413.91715 20156.53935 35597.65319 149069.4407 25240.74254 15433.18656 159233.7489 22236.03572 19198.05237 20895.91679 63555.16609 24562.49469 22240.70501 21344.97779 308875.9701 17256.22576 18374.87444 27235.14531 32126.02554 20170.6973 26657.95128 29311.88113 17583.68198 44916.92735 27584.15046 20530.93527 87465.8865 30080.62203 17327.46399 16037.43833 20697.87057 21508.96322 169873.5563 19265.0098 21840.14351 17721.89924 15330.5213 1861640.275 23463.53944 19075.40258 24583.18365 63238.68668 33456.74091 60781.18587 301901.996 27887.48467 645220.4733 24938.52102 23071.02043 37378.82147 87718.08662 21960.22468 325979.4251 186211.8123 42456.23399 20661.24672 25630.18511 46224.69328 46134.22255 26582.88853 35418.71493 19795.30733 25689.19882 26601.00156 50003.01147 752171.2621 36222.32278 772080.5472 2531193.888 520407.5337 1699955.61 58875.26493 70474.15647 163008.6042 206838.4228 27873.93838 505597.4266 483958.9137 22003.37987 47771.77601 20335.61317 21450.67204 456904.9969 1705715.767 21691.41739 25106.63642 24959.04813 25311.20215 29328.29068 20200.27754 22384.54283 26452.88892 23407.6606 29490.99279 902959.8127 23496.7321 26625.14354 19070.71194 17959.94157 19358.76724 30307.95289 20185.48388 27723.48646 24598.68492 23610.52062 22761.37792 880310.681 770752.7372 24592.95519 20705.23963 19835.21841 28579.81761 19582.38356 19560.12233 25565.32515 26618.41439 21590.23721 24092.37095 232602.4107 52009.57407 29297.37347 22005.80178 18611.59678 23671.26118 58073.85994 63510.50651 22638.90897 64089.76526 598186.0388 33100.68412 15918.31717 50084.14164 37951.12484 20452.96048 20070.10779 43627.49203 20215.18249 20001.47355 57451.39719 60032.45849 58821.17888 62544.9263 57904.15123 62203.62618 51062.44859 50049.44942 47883.77412 54118.08956 38475.29522 67863.5359 53582.98528 59272.22735 61455.9224 Morphinone 13818.21327 81613.86479 66843.09404 73833.48292 31537.41704 40561.48103 111506.3961 138597.6188 40289.36462 13166.36154 243507.627 125274.4251 33529.7485 50706.16562 62976.25984 42226.1754 559881.6137 49343.03504 14799.31729 162633.1686 16068.42235 88846.73941 147923.0131 55566.96551 15731.22226 426571.9098 132091.0075 79243.52748 170556.4436 42069.06397 131014.9367 142392.5632 91750.41811 205837.2783 459916.3738 126617.2547 28785.7753 31567.27657 264526.5871 93281.3736 403687.6302 91602.17803 60984.4877 117362.0749 193273.9832 115632.8469 200258.6258 33556.317 36183.12927 106335.5281 247723.9126 46195.3761 37922.64104 474573.7613 171782.0011 103903.6415 19964.04117 126521.3707 111845.1343 79920.7907 13193.81863 124212.0575 55819.17006 27092.89739 37539.84791 12249.3917 591117.2789 28728.42763 209841.7115 125804.9597 274476.4522 382902.36 187304.5353 231610.4453 91417.96575 240884.2627 541488.5164 147073.6234 191980.0021 119530.3062 27373.50706 554108.9413 349072.1382 102910.6987 161285.4094 47089.92977 401217.252 66247.46933 199016.0997 56202.66568 64319.67401 52214.52849 141918.4593 175027.2195 184717.9403 350723.2601 235005.9922 147670.2523 28428.77333 78114.11404 115495.4843 120546.3039 53781.81078 252000.149 231150.6388 185635.6889 47033.30787 53052.21581 84122.99142 335834.3418 42831.67743 84029.10917 89327.63765 85953.98294 60481.15173 56166.78597 132405.3417 111400.2452 99835.14801 17727.52561 16871.30258 126019.7876 224009.7482 92222.68383 15041.26022 689448.8407 63395.1892 82815.48522 140905.0451 79951.17188 246832.98 35437.83304 16301.17341 194046.1455 162717.4403 152422.7542 12978.75351 66764.89705 56384.07401 66905.85327 5838.687721 3966.042863 134165.7699 102883.4714 102993.11 94341.84158 111672.9235 107306.4622 98864.47531 108405.8664 89332.05417 106219.7518 100599.9753 124948.5335 111419.5481 96385.11968 108193.5002 N-ACETYLASPARAGINE 416444.6354 164553.4032 136935.734 312287.8742 149867.8769 351612.4899 411678.7267 423223.6107 167335.224 139782.155 859398.2708 120948.7387 191747.0046 272526.4845 224365.4128 110878.5253 313425.6613 173038.1163 494994.1925 112452.5432 121904.8383 366530.3092 829206.7771 142083.2257 149794.9033 134915.0407 128378.6797 431050.4977 235455.3543 197627.4074 290854.914 152291.5612 129676.8991 188564.8349 174774.4069 260198.4156 500901.7119 69774.36127 160835.6263 230782.9454 122874.7657 304892.1617 107258.5264 172871.6392 166678.65 358268.9797 176879.7204 528378.9285 632812.4053 324377.5262 2044821.981 139106.009 128310.3305 246858.1941 204105.8909 88708.98445 190275.085 193860.9453 311293.1103 324032.6424 408138.1669 4036263.229 149181.7344 104860.2041 279871.5467 112813.7926 822511.1688 315464.8366 402735.5804 533765.4282 449507.0517 452205.9374 619379.9453 1230519.151 425158.4577 306036.6406 220576.2442 483110.7399 650248.6206 289431.7481 486131.5447 1465525.193 470546.5905 238138.6272 488439.3683 158264.3178 788907.0538 553341.7307 801038.7765 228908.3628 141682.269 805919.3555 104612.9712 236445.5379 365179.3482 305936.3881 150395.7425 203093.6754 830389.3372 242142.7156 1369120.687 423303.2656 170637.1269 193083.9748 363317.8447 194552.208 316795.5767 425990.2077 133242.3042 444926.2289 522173.7709 98205.55247 380401.4262 394121.5455 119797.4401 276479.0357 412125.5671 149028.3399 140488.7392 243139.8196 106465.503 92828.9234 131991.2722 221183.4387 469471.6419 201251.9335 142478.3276 1087645.364 1211097.281 774694.5792 183556.1886 610775.7726 1184603.585 216371.8206 325770.8941 206021.2593 622700.2345 418050.2939 207049.9667 513090.0538 12450.4837 8492.549157 340445.4675 316196.9083 322093.3019 351759.3359 414172.5971 368183.7391 341251.576 412180.0612 347014.8239 362309.4725 364236.9014 431626.2517 389469.2834 404289.7875 430322.541 N-Acetyl-L-glutamate5-phosphate 231857.5565 15449.55163 64209.42481 241504.987 13168.40508 13826.39063 20504.53648 74439.16026 15134.39793 14706.93214 105692.5458 12416.46483 12362.56453 70987.69445 40894.09654 189182.7061 36909.4362 18023.03242 21406.86675 12463.76593 22936.98043 13420.10599 21771.65366 13822.46911 35330.97285 27661.40874 12886.42815 135557.0985 12323.85553 16212.73991 14261.30698 14219.14683 172649.9093 12829.68261 17857.79773 16133.66561 20676.37798 13474.18563 14227.42797 66243.32058 14995.31814 19775.03093 17576.91221 26137.58655 25339.02269 169248.589 13497.97653 451598.6966 801116.3636 152053.0202 1055489.02 23992.42699 13889.89763 12803.92702 18283.36786 131888.4002 14840.99586 40905.25186 38801.10709 14802.51364 13321.15871 14837.35019 170615.6581 39874.36876 16542.43064 13662.16653 16870.18133 500192.2743 17355.54446 82462.10965 17529.34361 13886.28626 58298.587 26566.80149 15770.86323 13754.38085 13514.39699 13693.13291 30270.77795 15114.05761 623562.2412 175187.8818 21012.41921 100211.0606 14133.76647 88462.57222 16595.38704 15738.63337 888447.4306 61501.77091 73278.79252 12996.20387 39844.30266 12287.50117 11325.09791 14422.4173 13335.94343 12903.10141 349383.7337 33350.24698 35165.87945 13831.34349 13367.98617 15381.72035 14933.19149 13868.98603 49571.52502 14900.51113 13710.54746 14070.51516 181576.7866 13382.85168 29987.53937 14391.41357 13845.53385 13339.10837 17141.65306 13561.17818 15797.99082 14575.03651 14237.62627 13401.65268 12740.93313 21801.97574 37439.40749 95398.64267 15554.88087 13794.53853 21585.45832 14817.31353 29256.08535 88575.29641 32937.57156 16030.47721 13762.63655 27893.69014 15707.11287 12736.50594 22608.01184 249815.4397 12256.79087 10266.15841 31209.72149 16265.58603 22431.95869 30252.20108 23769.89856 21333.00663 22080.48328 31117.75908 14549.66713 21963.72188 32937.09885 22449.14417 28656.53534 17167.24139 22045.10598 N-acetylmuramate6-phosphate 893011.2445 27276.2967 285055.1238 498066.7017 17386.81474 13974.26027 162493.6649 111194.8272 18460.65991 24271.15389 365060.3722 55657.7533 62309.13387 268962.9904 84489.01425 62438.74373 57454.81026 16572.59647 139162.0281 75385.90494 21683.79714 18082.63211 62065.74642 19886.14094 99568.21208 48300.64614 13344.63178 113844.4208 13998.44804 301468.0091 24806.38675 20975.63369 165033.2422 337933.4849 31791.27804 606340.4894 36710.8854 17026.70329 19311.62298 184803.4272 39240.93839 32329.75851 28441.51064 27196.25915 21788.66261 1252967.795 13537.70628 422726.6383 13127924.68 190880.1676 176500.0641 32607.92022 17390.36847 16457.67255 72489.11413 620728.0478 26017.52732 76505.9812 578475.8956 14146.48412 37156.51853 12957.09321 105483.5337 33638.19675 16141.19367 353749.1543 27767.60282 83969.48843 29591.88663 175057.7086 15336.58767 37036.31072 350152.4563 108563.4224 34123.44685 12948.74889 13267.10985 13466.4086 28096.19746 28236.51203 297759.5418 672193.7027 27083.90106 25734.84389 79394.2847 30112.20866 154908.3185 130396.4118 316576.1231 2206266.208 68182.47665 12910.46367 88462.82666 18255.9421 11117.97677 14581.71807 12863.65583 20509.40313 2583501.421 31395.51131 35137.83468 13248.85295 14264.44099 67083.53265 76385.03867 14165.23988 38334.49124 14103.80356 13493.82263 13131.44421 11844624.95 13645.82154 58027.36366 13916.38225 12701.03025 13494.43851 56105.98808 13231.3177 14952.51336 13753.35091 14027.36859 18814.14463 12437.55943 19834.35132 38668.98508 36975.68386 20034.45322 18966.93352 76124.55817 19003.78446 29143.74829 513937.9288 1298411.801 13740.48148 12710.90223 20766.38109 18310.00698 16112.69557 32016.73223 319166.1819 13330.2975 10798.51439 242606.7838 248703.7995 232414.3536 246925.5121 257147.7317 243895.3384 257911.2392 261217.7873 247520.7954 242659.127 259232.9573 269999.8228 270953.2776 248273.8614 253148.3939 Nicotinate D-ribonucleotide 891182.1203 2754777.291 1228236.493 1340255.877 3218785.362 5621250.972 1959261.627 3570671.009 2237582.979 2167224.755 6471615.572 1753711.633 1073519.184 8030976.005 3636936.186 3155157.846 1706197.071 2113089.469 1640364.808 901341.615 1105759.232 4054941.953 1995379.912 894765.6906 1220329.257 1077960.653 1539805.892 2383119.574 2220325.116 1051565.861 5028059.133 1558313.062 1365123.528 1306238.946 721239.4637 1094275.269 6498569.032 1616534.381 1584833.786 1977757.933 1287232.597 6993668.451 3875716.006 1324444.576 1492139.436 10478428.81 1877834.785 1954044.687 5342467.172 2603857.162 12030872.14 1234004.139 1824489.089 1028960.543 3038793.83 2139862.615 940052.2372 1159841.042 6199250.175 945787.9506 4716128.918 11276947.37 1245671.049 1048646.525 601218.1696 1433404.112 4314874.949 339255.789 2833983.179 1963945.113 976560.8147 3341163.028 7634000.663 825521.3733 750867.2071 487463.7035 2014475.335 3801454.159 1566941.233 710752.1969 2926849.805 9708828.937 1417026.017 452665.6991 5414352.586 228448.4936 4656789.236 5095538.452 16428609.15 2456752.728 2179754.989 2408868.523 694458.991 2787252.441 3218463.6 3871122.975 876447.1528 1333701.046 2091157.282 1252249.704 9522843.269 4298988.026 1699455.165 2232281.049 1984146.337 5730177.73 4090008.858 4455920.249 7001840.118 4845892.284 5050252.443 2390145.391 4400472.542 2787307.809 770824.5353 2602234.245 2738838.074 2231877.215 2795057.602 3501114.674 494788.2863 3632543.321 231123.6709 2325083.773 697074.3682 4852156.033 2161171.55 3713472.372 4154696.564 4063465.541 1090160.361 2641152.037 3141558.089 2760011.405 1382594.828 2977191.243 1050818.549 3202824.588 2548530.469 3293583.706 44118.37201 6547.474906 2488555.2 2066094.526 2300549.398 2193550.766 2888410.028 2538547.19 2585344.235 2341140.823 2118350.841 2704519.794 2817469.129 2982251.74 2601953.39 2370829.351 2626075.5 N-Ribosylnicotinamide 1086599.091 2506228.371 7755204.09 1339836.469 1460413.186 886917.8654 1059426.188 2547166.154 979476.4342 959723.1859 1966051.619 8980456.962 1019152.751 1180776.573 2399128.395 1966630.029 1198972.936 1355351.685 2108333.175 1633401.827 1519389.934 1667084.531 1472223.871 1835123.062 3437818.885 2589034.415 1918388.505 1380622.738 1882607.235 694227.4332 2137940.199 1384594.804 1509074.767 3099676.783 3539986.454 1466124.052 1922869.93 651878.5072 2428309.207 1686103.88 3144416.501 2550728.734 1179565.899 1086146.565 1307246.73 2605881.843 4420620.441 1473611.185 1960359.772 1407596.32 2977593.454 1551818.715 1208527.635 2449862.015 1818048.701 1675102.889 2005002.495 1794580.821 1590812.457 3013811.11 1289965.552 1070373.956 1349756.717 659417.1747 1261120.788 1780641.519 2143968.623 1384986.855 1899515.851 1739206.04 1014010.194 2611126.75 1884838.757 2274753.759 1268596.001 3864605.35 1358598.807 1644897.589 2912666.357 1879696.066 1207748.876 3093749.506 2439316.816 872135.0859 2258836.088 1188512.4 2134033.735 1625811.838 2322080.012 1126169.624 1459607.64 921332.3971 1314606.527 2666819.291 2306172.833 2213462.054 2308638.656 2019253.035 2409258.022 1816124.913 1569815.771 2096963.535 2256721.317 2556049.288 2721118.089 2322726.621 400140.1094 1109887.708 2217135.352 4917606.202 1814096.055 1455812.13 1480471.708 1724588.811 1735313.304 1122288.229 1192555.711 1853427.204 1750407.469 1269454.976 363013.3778 1442605.664 1323636.279 1059402.739 2037179.517 2488441.478 1399858.47 960566.1832 1422780.304 2152536.283 1987399.557 1178545.691 3407320.957 1539372.643 2084929.073 1512092.412 818044.2565 1369478.109 2447541.452 1619731.946 29628.05146 23847.91754 1981099.834 2046024.613 1918411.53 1888869.337 2038022.534 2021352.595 1958031.439 1956752.008 1968109.99 1930465.243 1903895.214 1984687.717 2020696.545 2069158.7 2194226.023 OB4972000 346165.2048 541671.8984 375332.3564 415724.6093 652752.5341 798465.7885 462354.588 565600.8181 530686.3401 597102.9486 632999.6859 406138.7807 359713.926 804996.7844 577920.0836 611241.5241 347215.0248 342793.8893 502536.7291 265895.8018 349756.1012 568469.0395 560555.3592 313438.8313 378153.4002 368420.7679 402784.2947 591085.1626 517984.4034 412026.4408 634903.6013 439287.5875 415076.4461 451224.4695 304203.0515 367340.4425 746439.5666 457045.0259 451386.3668 417950.8747 443008.2223 761715.5435 696014.6061 445490.2549 481191.3202 941586.7065 569737.7502 538084.9041 518125.4363 577562.3666 852235.4685 357837.597 398181.219 327865.09 560583.134 454983.4252 391504.4101 323983.1856 662908.1489 291378.0678 671491.9811 791980.3387 421720.0804 292094.247 244466.6145 501343.3978 620555.8891 194169.1871 677514.8857 473978.8459 311496.0783 530572.1034 863007.1579 366924.791 282890.8715 262600.1155 568824.3502 647065.4838 531445.7492 270056.4221 586501.7496 832757.5823 437330.7963 208557.7151 619868.7225 201168.4301 646229.8224 580545.793 904034.6756 448928.3327 412971.6176 370774.2513 194428.6354 398447.3802 564697.794 519936.6028 231312.9092 282323.5111 444214.9987 424668.8366 582045.9399 487151.379 358880.8514 511289.1217 447976.4386 669531.2771 528509.2242 685486.9012 861145.7404 605788.1635 735752.3273 472697.0895 797907.6012 518981.2528 305044.6587 467360.2888 551157.3561 458504.6237 479784.7875 500147.3852 211129.7959 653393.4076 163992.1501 496563.2059 210344.2962 618495.2146 470039.9095 670512.5093 604433.7244 580848.7694 289144.6856 342174.7965 856428.5896 571876.5309 367545.3307 645598.3348 278737.3837 667700.5607 576066.1138 558673.983 10935.86011 7729.098854 315536.7234 458957.7256 488939.5095 534779.9664 461106.5219 523889.194 482427.3347 457005.4454 598831.1178 527175.3438 589947.7182 541840.3299 593363.8389 528982.2774 513321.28 O-Phospho-L-homoserine 25054.96862 23853.69191 21414.63907 21015.61958 16602.02121 18987.78896 25535.2553 37586.69097 21354.90557 21051.88654 17757.78448 34097.61527 17257.42402 3216746.94 22064.93092 18260.03409 53165.41856 29617.18431 19133.35199 19113.33151 39156.26133 8868487.179 19569.85337 25550.79442 16479.81366 40775.80459 18314.47184 17417.86899 18421.71801 2559888.009 20954.53583 27477.22834 18538.04281 17286.79077 23969.3073 19884.4624 25163.51963 18370.09778 23560.31364 26024.99827 18707.56849 28807.73808 18329.58449 15726.61906 22537.81509 21511.96219 20182.70199 19035.68051 19717.72802 27811.02644 27919.70474 20200.81893 23652.24621 22622.13238 16343.46619 26550.82872 17149.99304 19007.58748 20378.30511 26768.93215 20070.75374 21367.07335 30926.29359 23904.43418 28337.93812 28989.93874 16548.36542 23791.31682 26648.65892 16009.57394 12390351.94 19496.7491 31720.48559 2272904.18 21519.02735 22759.50415 18465.1498 17427.23574 69451.31033 17213.07588 19207.4785 28239.47436 17342.71585 18793.82199 21236.74977 30587.29952 28442.23811 24194.82875 14848.06639 14513.82223 48949.84157 20569.54608 40453.72062 15435.92563 14621.66043 23269.23393 31461.88797 17277.0625 27310.40265 89093.75215 39588.04252 31128.35508 28162.6211 23606.10866 22880.74166 31659.43878 40491.52338 42824.0758 18877.22573 31047.87589 28672.68542 23417.0309 5715629.669 24342.83009 19024.63578 27339.88628 26348.63857 36174.19341 24020.65877 32723.70452 16221.01925 16140.00439 19328.66829 31317.33745 40650.74628 17935.94681 24261.60026 28335.15743 69610.3309 18091.79336 42339.56844 33869.71608 25147.80229 18599.8882 18040.70643 7878627.646 24148.22358 17203.09462 30061.39057 35614.12132 18614.3508 14834.38247 235845.931 204643.2783 264899.7586 225817.444 219367.3386 242359.2377 281721.8708 237373.2005 209115.6231 241074.5139 254790.8837 261842.6534 216546.1156 298219.4844 255740.9857 Orthophosphate 186109040.5 159222406.6 196052083.5 97607570.8 302820121.1 144744667.8 180320234.3 186495772.5 112197052.1 308965911.6 141847997.5 299357928.5 106814012.1 185952325.9 133389042.7 316715884.3 353430115.8 176829714.9 128678993.2 253859406.9 247358349.5 271547628.9 134137805.1 225800444.7 163894423.8 291529635.6 232816033.2 281899393.5 171723273.6 167751442.6 237195699.1 170209118.4 405212306.6 289481508 256348503.5 101064021.4 212819850.8 133434233.1 380144318.3 206423650.7 415338887.4 600753536.5 216586866.4 125229631.5 224636880.2 207617650.4 385522822.9 99165290.02 311837451.3 209123447.5 858880672.8 327106258.7 93667196.75 195441009.9 178439007.4 193634432.3 298891178.1 335358584.2 370596137.6 318476217.9 246093192.8 170902971.5 392565602 181877689.9 170539322.3 195736380 86875292.35 217861257.8 381542539.1 183488816.7 165781913.3 336592325.1 129463547.1 494725147.8 405551739.9 293990755.3 587960692.7 280448958.1 437522199.8 247348233.4 343248017.7 428276217.9 266306064.8 127382750.1 413999691 443451968.4 403789724.2 223482093.1 331656809.3 292246591.3 106881490.8 212446973.5 227594565.6 148603161.6 152878921.2 222381023.1 155935606.2 169863946.4 380050015.9 194776281.2 280845111.5 269001255.7 230196275.7 242594088.5 359472120.8 262236298 383136515.6 135737519.9 318509971.5 126818304.6 609131357.7 338196719 236468633.2 162116179.9 186154511.9 175714186.5 223225111.5 227134632.6 185093557 123649577.4 32610863.7 357618093.4 144560025.2 152972740.4 175709624.2 346649672.9 297717861 243080997.6 393657818.7 169976087.7 183198908.1 190210486.6 541885523 158334746.1 130677963.6 321388921.1 122949990.9 184744099.6 205124581.8 394722208.7 2592004.048 1996797.383 229410463.8 231565047.7 246849874.3 211179918.6 268001139.2 242348949.8 244032244.3 241924176.6 260880592.6 245522853.8 236283985.9 252659932.7 247804832.4 232963300.2 241164437.4 Oseltamivir 2627458.921 2306728.007 2099764.538 2075875.356 2562201.183 2899538.777 3225751.283 3253710.635 2472126.346 2481224.667 2926456.912 2709951.346 2775486.018 3197614.568 1863600.102 2332264.282 2220729.479 2715375.362 2885857.363 1829200.577 2839206.689 1974105.302 2605395.238 2923987.646 2151205.859 2820791.007 2619604.438 2854049.924 2360541.262 2491061.173 2755575.814 2711898.679 2445995.397 2108131.706 1921159.659 1896855.072 3035048.717 2636838.95 2929554.604 2511724.436 2698883.875 2522903.464 2044380.326 2847329.953 2298048.212 3430800.192 2835312.15 3082437.171 2830705.015 3263244.609 2853680.944 2983575.932 2968606.8 3379117.062 2920392.203 2305595.737 2770752.361 2671473.04 2943529.85 1987729.674 2776443.206 3051846.41 2730722.671 2003804.311 2652009.425 2626199.197 3329595.226 2866540.338 1916745.201 3355243.021 3650228.809 2846925.418 3408259.82 2673653.814 3137363.183 2797971.733 2427358.711 2606888.497 2317306.683 3455653.724 2055549.979 3116274.352 2957986.381 2508929.586 2864096.355 2877637.824 2874844.248 2635336.067 2832451.963 2225525.409 2126367.238 3137855.103 3358789.774 3360816.842 2250573.181 2196783.904 3028365.875 3172859.422 3112484.482 2720606.269 2473397.736 2437545.915 3209044.797 2231616.4 2496248.819 2827756.08 2379950.622 2680736.328 3046731.093 2412230.697 3175873.985 2345794.035 1979936.877 2414725.354 2858245.681 2052975.622 2432473.247 1004786.52 3057920.721 3677219.24 3334768.288 2897313.22 2431696.378 2545321.398 2555980.694 2302757.194 2666010.684 2585253.253 2787907.948 3524456.739 2825005.741 2183243.281 2332984.816 2614750.419 2906391.001 2874258.862 2268239.686 2476296.678 3503788.149 2994109.891 2094069.089 2133243.083 1895291.779 2360891.198 2078730.05 3127032.524 2528230.974 2583941.532 3131261.849 3482761.971 2786460.178 2423587.414 2705328.219 2944481.236 2915587.871 2538815.696 2691871.945 oxiramide 329626.5254 203668.7874 175867.318 188380.3705 75614.2895 235454.0475 118251.7254 236907.4884 87911.72118 58777.44438 355019.7222 47697.17089 172034.7252 78224.74772 459058.7581 93928.63803 95104.9743 103228.5045 209979.1179 29121.41738 73172.26675 36075.65899 247422.8117 32330.76969 109310.3459 72583.92502 60487.55184 30810.94431 68094.23565 44962.12644 149801.9754 67270.07328 250304.1136 46268.18565 33474.85363 30054.98528 325433.8325 31146.97462 126152.1122 76031.64769 73807.42895 224422.1707 118880.278 240748.9607 95258.91693 45933.20716 37600.42496 181031.7644 225560.752 87288.16278 37335.62795 179478.9857 217836.1034 36510.74495 32088.00057 46599.70689 60134.67732 370522.2526 37435.87699 286878.9869 476311.5721 758413.418 90328.26583 64612.56217 236766.9788 91925.47118 32066.6839 505457.3976 174100.9804 605546.728 179464.2122 340796.7644 2065629.526 1299421.68 294551.9805 861199.4436 680602.1299 395612.1224 144553.2485 463672.8923 420113.0089 927716.8863 385010.1681 1370381.789 122586.4514 61697.09645 241284.828 254187.1767 607762.8578 51180.37615 34126.02626 727931.8164 43584.92661 242289.2841 34395.30198 141816.0053 39858.15719 76233.9051 232292.1723 35763.85427 362233.9998 114178.4568 30821.52099 58846.51098 47729.47088 32279.50958 45522.44053 77521.84846 162168.3572 51066.61841 325711.8571 110286.2213 67516.97534 75470.66784 34695.68311 34393.5963 349538.6393 74487.12993 61788.10299 43916.85025 56449.68027 151935.8777 193095.9191 708429.3605 76359.30435 31510.9803 143307.818 118928.9145 679549.1917 787311.0721 51337.24764 358075.1454 1322370.917 49887.44711 30298.2114 33472.68947 426326.0712 139138.81 128150.3162 723324.9084 30372.61469 49279.67696 142957.715 138933.5483 144477.4972 145408.3261 136073.0858 134256.3985 125434.2911 176914.9424 143946.6447 165033.8089 164577.2492 182530.2659 126769.0598 106877.0581 169646.0383 Pederin 996268.933 627719.224 563347.2908 489362.6889 737335.2069 1773063.23 2055537.949 1199252.867 701213.6214 641345.0805 1958384.607 469071.414 978292.1856 627594.7143 782089.6492 766912.2684 1189488.564 519774.5729 851812.2501 374705.2946 358321.9259 655207.1004 473394.2615 513109.9684 1045818.611 7750769.639 386403.6465 541310.8184 2853953.086 983022.9047 375740.2038 386904.7224 1117164.818 1468905.3 1258678.547 636956.6497 520123.6235 417184.2768 475965.3982 450333.9012 507934.329 706224.3375 604368.9853 1312036.309 401259.8045 476852.2796 1182707.962 543528.892 804916.083 858635.4524 559841.5365 1540106.189 3435702.232 1227911.691 579424.9821 673057.2702 3191250.895 601176.63 614068.4342 482521.9547 594784.8123 399355.1998 1194978.002 774350.6258 378063.994 501984.0788 382505.6619 485648.8937 612344.8423 1258422.946 1151462.201 863538.5908 1939742.417 1938108.802 1363104.06 1159811.574 2005819.331 1458502.323 342708.0892 693703.3011 816664.1671 1161571.204 536861.5761 538683.0936 805524.8455 1000930.309 789828.8444 847378.0386 382708.696 778911.0059 445809.9339 507551.2329 450823.1233 466800.3258 648535.6889 641257.2156 553553.9666 449460.1132 6015364.398 373067.325 814156.2266 381907.1476 278115.5346 906130.0649 1777107.121 460869.1988 532600.1755 400617.6188 401347.1498 373091.3195 469794.3786 2751691.746 331601.0495 395940.1067 4763207.537 951405.749 536521.8601 1063796.453 1122694.637 309401.5316 327183.8837 380013.6171 537657.7949 756245.4953 479868.4001 925868.4832 392912.3227 460928.9238 410388.0295 630704.5873 346278.6983 794516.5576 727316.0193 528646.1051 544543.1018 419179.6206 366677.4101 413986.9286 457040.6974 466644.7561 289666.1315 344665.0437 535288.418 517131.6784 463862.5286 529804.1042 494091.4027 526284.8327 459084.8846 469137.7814 488848.431 430743.5863 408531.9046 401897.9765 420908.9703 375147.2224 386832.4364 p-Fluoropropiophenone 1303100.341 1085961.642 1209094.624 743392.125 900579.7532 1276883.236 1078668.401 1742690.071 617102.0572 765650.8867 1294109.221 1415562.115 605447.1333 1720215.009 1257331.381 843818.5192 846342.6374 812964.0664 1486940.083 1164962.415 1046480.406 1311956.194 1157120.097 925660.9358 1064829.278 1062850.493 1452055.392 1682828.004 1383462.807 805963.4227 910258.0938 1538544.398 1231111.9 1691125.999 1460997.652 889998.5305 1419100.212 501078.5863 1183616.153 928290.1233 1163548.996 4268695.488 1005893.101 866336.041 1100458.411 1425776.988 1129750.63 1198037.474 2615673.598 1037494.06 3533264.91 863705.5989 598279.6564 1257436.982 1247169.344 1023363.975 987382.8926 1449674.101 1546645.434 1921813.64 1542338.077 1434338.646 1822453.362 695089.0207 884301.9212 1038919.08 2092844.497 1186735.205 1388449.231 1639460.169 1134016.547 2157283.644 2575319.838 1208560.019 1793213.296 1068466.822 1098175.156 1316936.129 1521549.388 1307288.131 1656507.08 2307996.254 1715679.96 1039896.745 1178000.818 1044625.522 1985352.176 1240778.024 2240715.077 1593121.874 800861.0137 1918279.773 1001438.339 1188703.806 1397761.921 1988157.194 1349973.111 1311027.782 4075896.935 1408460.343 1404556.539 1323639.729 1013442.076 1871399.513 1697307.181 1469447.788 1620288.4 1307075.461 1138034.539 1315470.696 2407983.592 1733728.14 1794467.396 1366308.706 876850.8837 847011.6804 901111.9771 1162358.878 1032372.781 1011466.506 491033.9781 910509.5064 1194795.719 1268578.601 944900.3185 2087236.643 1073939.666 1214006.098 1392059.003 1370087.073 1465305.506 1869056.081 5877778.527 1095162.733 1175359.088 1162030.193 771303.5778 1107576.93 1316608.215 1807328.713 16346.81879 12537.56192 1483199.752 1616547.939 1347028.317 1396637.934 1512530.114 1496164.076 1334030.25 1406768.164 1537020.704 1254586.198 1561775.282 1540441.34 1519350.135 1550002.006 1551722.564 Phenylsilane 615210.4536 367207.7438 475560.9259 578448.611 494194.1365 687664.8701 557744.3182 523598.8894 538034.5872 691221.4397 589968.3848 490791.4932 593309.1702 659015.6918 848576.8789 535778.0471 11410.49041 770671.0378 714790.6503 387529.4622 1289702.694 643069.7322 420192.1028 542471.5773 647133.7788 173114.1236 357461.2162 389484.2652 318917.6411 631148.142 310152.2015 418366.4972 302555.1467 215648.0696 144466.0415 354089.2223 450970.4981 798152.3264 31565.19096 323855.4939 48837.54365 124398.9284 490589.9258 366757.6675 354655.8263 328461.7349 286000.866 592126.8082 453964.4502 540205.8569 411583.579 537920.6682 458054.617 337377.2702 387849.7174 363182.052 909555.0961 364717.2963 574752.8384 821393.0451 770948.5321 1180232.133 519722.241 573041.5687 752507.1917 580030.2099 624578.2345 549767.2514 637734.6962 556563.1365 1098463.656 492445.814 596913.1065 805754.5505 659663.5688 711058.4427 386397.6475 459607.8229 654758.7238 645530.1663 677118.8374 470829.1408 445110.1445 776053.5728 811061.5805 551425.4257 458745.0434 475890.8317 510251.6709 406578.7773 462030.4506 313192.2608 654206.2856 437152.9556 501388.3071 407447.5977 348905.8991 429335.6597 548258.423 169219.103 698764.4677 461000.1621 688538.6481 353922.2343 445059.8796 278297.3564 407320.5802 939621.3195 496553.1893 264707.797 535219.5335 625007.6076 671905.3945 760922.4468 465593.3979 526482.7113 379841.4427 356841.512 338177.1897 753702.9017 321270.4455 320461.5843 398689.1076 488889.5553 976085.2728 417309.0281 363156.063 422175.2614 563796.08 511093.1122 237324.702 474915.2164 271783.7682 306033.9492 328707.1384 557469.5452 646834.4624 492488.8902 462797.3201 515797.693 8075.520174 10741.56398 568662.2715 542395.7819 528567.9654 508326.7279 502317.8167 469965.3639 527353.4205 518201.0576 502733.3533 501480.0665 487416.2554 500193.94 495024.6736 518201.8645 516498.6167 Porphyrin 22597.30211 165497.3179 19159.326 23372.73213 23062.26659 21530.80885 20668.93945 181822.623 244832.0612 21319.42535 153464.5419 20342.30374 18376.91201 19211.08951 53736.71532 648544.413 78808.3495 29170.46544 19956.74364 19214.77067 38923.87927 23353.58707 89996.05596 21121.44005 19782.70894 43354.79158 19811.24279 20258.27393 19002.62044 22023.48868 20916.56355 21924.05431 19859.63225 31096.44419 23999.68377 3505140.76 183425.9554 20071.90287 20299.92982 20704.44291 20308.38409 320764.0723 21914.36268 111415.2979 20291.0633 20792.89704 20798.77221 269384.777 568097.9022 40561.32565 951073.9956 20566.85049 21152.40131 20290.60859 20549.80843 535757.3857 33016.14239 256670.9562 106658.2519 40139.36647 34281.72533 18618.00673 21162.88864 89916.32154 27700.11724 23257.47029 21533.22593 25593.68843 21076.00233 783372.0555 321777.9165 1201950.755 1137668.398 4161798.974 107285.6555 2153618.376 22449.06457 91697.44912 4666304.701 21387.10457 562049.5479 10003806.98 21379.06747 21785.02959 25098.69 20692.97874 34142326.19 20814.93423 18521.6478 19135.51491 57353.34399 38462.72677 73854.25246 18855.66998 17480.21482 24624.79143 24247.18687 19298.51463 40329765.1 50942.25926 78803.51034 22394.75057 20737.12605 24646.54832 23797.52903 22227.32128 60056.5258 23765.93921 20788.88709 32199.87188 475478.7107 20670.70558 45812.32826 24955.2999 20883.39629 21923.30184 26216.59919 176445.3901 137824.7975 23395.35179 19678.43181 20866.4897 19888.46734 67422.41027 84992.21056 23626.01568 25135.72537 21375.13607 161214.4124 21620.02761 47122.10537 49109.13232 186041.902 27562.29641 21398.01672 304790.445 25614.93192 979304.9606 23510.5394 292007.1498 18655.15522 15237.62879 419108.4965 371583.24 339472.4205 383162.6355 403321.2574 365182.8773 507776.9352 387289.3221 377719.3801 352584.1856 356679.3998 421252.5442 398375.7484 416334.0316 423186.8395 Pyruvic acid 1779868.017 817117.6318 1192145.046 1492708.506 1472089.584 2085379.389 1467143.793 1420626.789 1447758.12 2208675.694 1723231.146 1201520.178 1786800.773 2176707.909 2364476.899 1299866.322 294341.7895 2238425.51 1921601.028 948678.7381 4566092.125 1768973.762 1089751.938 1510745.704 2271739.238 455129.3573 884152.2581 853291.9292 734615.1891 1999020.02 816779.5416 1365994.812 797140.0647 556893.6924 421110.7021 881691.1515 1297236.125 2684343.166 66843.30769 801052.1148 333228.6996 318932.5822 1570500.574 910104.6583 955847.6354 842897.2204 627990.4358 1607413.223 1227937.181 1564053.311 1235374.964 1472410.143 1590583.987 846508.0246 981317.3984 980258.2265 2920215.6 882181.0344 1848892.863 2422258.871 2394323.058 3587510.091 1471498.325 1659944.421 2193546.819 1672548.723 2614331.058 1432662.438 1863791.54 1601107.42 2602243.629 1302675.046 2028360.383 2442897.909 2011371.592 1818469.922 1116761.441 1187722.251 1687502.855 1551397.596 1970664.401 1287227.159 1162169.885 2168269.619 2474254.671 1627926.826 1255194.328 1371188.99 1493314.661 964813.9439 1100124.17 666606.6317 1890068.701 1227352.755 1220811.752 896646.1765 798504.5833 1049281.167 1415504.303 430126.5477 1710136.947 996531.5931 2114065.851 909398.578 1083542.213 554048.9737 1188318.538 2819994.104 1176087.455 575245.0984 1584304.692 1806029.348 1804022.795 1919943.458 1225163.794 1545515.809 947861.3045 777763.1122 781399.2763 2200083.336 879894.1907 755235.5194 1026300.062 1371173.433 2506681.716 964100.7103 934853.1871 1214767.982 1621506.612 1250171.037 622981.4651 1269335.388 700799.0458 718376.8155 774491.7767 1513442.511 1943584.527 1375473.875 1126273.178 1452860.498 277597.5201 275401.8625 1505807.021 1401007.463 1470490.188 1426294.322 1373605.51 1247807.94 1326368 1366040.721 1341488.04 1324534.022 1593939.757 1488715.606 1436559.914 1485519.225 1431578.968 SAT 43907.33799 43498.99205 39744.47588 33447.53967 55321.14289 62368.15441 39470.53297 47292.29037 57955.22881 39470.53271 45679.22283 44849.42221 34216.99593 32731.30764 50535.62504 57625.95275 155271.5662 41943.36856 331723.3684 46313.68585 49701.36422 72499.85576 36404.99212 41187.11949 61798.05154 3017973.579 61183.41753 39251.45322 46860.14363 51813.12367 46940.13316 34344.55335 738766.5605 1554853.217 45032.45099 53058.63174 56893.86829 33259.77672 41017.22525 35344.01857 45318.6825 57300.00234 42022.58596 35994.69364 44258.75747 42435.05325 46017.90883 38259.6172 51213.78973 52935.75091 171241.4673 51432.1083 51721.51221 38211.25362 60294.74099 46167.51507 51287.225 41959.40098 46290.78661 44132.19786 46387.87442 57800.92025 48834.43605 37008.12483 43487.3679 39574.19036 49742.6783 32879.74672 48106.63766 32821.48386 50071.11146 61292.91398 45313.04457 63871.44964 54848.02055 46609.56463 60016.27728 62166.24447 38602.99969 56569.35849 36911.20079 45759.76408 41533.55511 45142.82611 36922.02443 49637.06434 44435.00528 68378.8628 32836.90554 31141.10847 44164.62751 63741.80511 37341.5807 87912.3536 51976.85749 38298.90259 48720.80679 48795.01345 62234.35846 51797.93598 48488.00551 41515.39799 47448.78539 50157.91067 43118.73553 45191.89364 51392.16463 64417.66498 42115.79894 96258.27459 35986.9012 63706.64303 41708.121 60852.55782 70590.55419 45110.92839 38414.2125 55729.20286 60971.97505 51143.08753 39564.00648 39544.7575 45855.02714 35043.17785 36765.37336 45588.71993 40926.72033 53619.44728 36309.90483 31918.95922 52145.71517 44158.42063 43901.56834 42600.44104 41571.85101 49125.67904 43719.08618 47224.52048 44384.86179 37204.22357 37777.72111 32834.621 59414.25791 70239.33871 73133.63677 68698.10392 46170.50964 45780.39706 63060.19355 52946.83847 58592.69392 39344.48453 78720.83319 41712.72928 40273.06594 140988.4909 41374.50446 Ser-Ser 85569.14864 56036.37003 57226.36025 90565.6163 11527.49643 18734.87479 11930.65983 68444.63295 11648.74761 13559.32931 13893.63749 89477.3533 90655.16155 494135.8515 15162.44315 19363.62792 373340.2888 14556.13935 16835.54685 87198.47252 19843.31103 13495.76988 11073.7283 11256.36456 14331.35363 198037.7791 46961.51734 382688.7031 127712.01 21721.69181 107922.8885 11714.33057 66559.5046 223753.7107 8496.905308 31064.25088 109948.6361 13582.92043 7139.562474 37768.96566 7825.898055 21379.54757 54471.25002 9794.225586 9961.438324 21073.11147 73523.94604 33858.99706 26082.20716 12579.50883 39574.54053 12835.25651 10700.20277 13074.67515 15131.08843 15030.4708 18287.11422 13630.24749 24515.77564 249056.2403 43156.45436 21804.42703 15421.15731 35146.49068 32253.67805 12614.99127 13943.63394 13870.07947 131749.4615 48008.58603 22082.15794 41375.67253 16299.57614 22090.23094 15779.1301 24485.04751 52822.27778 30486.18889 25377.37134 26906.09481 14147.41113 48183.89036 13244.83505 15592.49882 15729.51774 12343.21046 94204.8261 23362.19825 266517.7282 33699.53378 80311.91188 176587.5437 137927.189 85941.93578 57929.95626 140897.7689 154253.1943 131280.6162 77000.98789 145935.6857 80667.32157 137705.6941 31096.9544 73173.23572 12195.77042 55386.54794 51981.87069 17948.25114 40750.30728 88924.14162 30419.58354 37712.87268 12847.84253 14112.94711 29205.91384 169992.0657 275743.0638 75949.97116 76263.44472 13714.79885 13045.15183 9225.027176 12211.41097 40905.14883 33301.02998 74370.61848 9579.055856 11296.39461 14310.65242 42915.17348 9365.514568 28792.30285 52528.83564 114681.751 101710.4291 60229.83505 13366.12186 97450.412 258380.7162 64271.29979 6038.645531 4084.414746 67711.50827 61667.82068 57662.3278 55787.53211 55273.07895 46574.22582 59897.104 58168.06451 55447.16351 63974.26465 63771.73324 61736.34102 69989.11158 70711.87862 73540.66363 Succinic acid 1194355.916 1708556.768 682252.6371 1114917.855 1724758.662 741886.3175 754774.0343 1690998.227 896145.0242 296545.8202 1600673.291 1594118.11 755404.2932 470579.319 518331.1228 1211996.016 1773268.039 1549550.451 968847.6659 1470293.74 1034264.475 1168021.606 1553483.259 1458168.517 2440325.445 2843580.032 1181938.57 801505.5314 2301551.826 630572.7631 1553179.976 1416924.338 1500061.356 1492098.527 1617383.509 1341018.829 1453600.399 673552.6057 4004867.321 2876590.08 1566386.963 1747900.207 1414376.207 876916.4152 861851.2641 1048032.152 639175.0639 1163179.149 1412214.321 746311.0217 563149.4592 2208152.725 1041389.228 778779.1299 1285803.467 958352.0364 7745337.251 9826015.449 1992053.046 1972440.627 1398666.969 1240493.504 1988622.061 405874.4667 2218058.575 2071138.021 1311295.389 3793495.936 5900574.395 961825.8889 1599466.258 6570292.434 3399553.525 3647828.098 798063.6028 3594417.156 5570141.434 2730154.678 3125972.184 1511356.016 2166788.467 1566086.103 3026215.032 1950830.991 1297743.425 1801171.635 5386340.866 945915.0013 3512381.008 1134939.913 881366.4929 1111165.865 961588.3425 2098202.364 1084743.456 979940.4295 1165294.72 785886.5677 2218097.295 1037993.559 5795348.038 1789339.148 1407932.358 1598347.658 1458731.483 871655.7284 1616922.141 854803.0671 1894966.58 1789194.473 572928.4152 1060889.935 897682.2754 763926.929 1021597.062 1162834.03 1553814.453 1482583.495 1317219.097 647485.3382 436513.8767 721018.3599 1028148.407 1078473.69 1989951.636 2391247.923 1112809.7 850032.9403 1063181.638 1222600.841 1287165.597 3399288.087 7062956.158 872578.4074 854263.4486 1580293.055 450057.2793 1170790.02 1371218.586 1701692.316 16918.88354 16451.95219 1491074.245 1396494.989 1550411.463 1531390.401 1634128.778 1684783.997 1603783.332 1572778.206 1494429.064 1543404.765 1689172.811 1614817.378 1626283.009 1640217.431 1532072.675 tebuthiuron 236969.6152 366886.49 40356.27239 61510.76878 36998.34013 70951.174 29488.21635 150358.9274 34829.4773 42879.02396 153251.8585 51278.56727 35590.50733 34483.50699 91727.26698 71846.78993 42963.85185 21926.0641 427465.8278 28287.91667 23954.04431 47396.2036 61979.26707 46838.52415 62700.39231 49611.01156 28817.88351 69385.48571 48481.88772 51244.28649 89131.07476 50432.51231 32487.94317 26436.59662 59968.71981 61069.19865 159291.5934 38733.50531 77471.23664 84051.75824 30313.36794 213200.81 51266.63744 34638.12937 45578.50989 86109.37213 53672.44717 240605.9432 257293.2008 61971.49455 124874.5915 84456.45641 122319.9307 72550.22716 45099.77285 33048.08025 137707.7333 181128.548 59948.63847 98851.76792 64391.48083 206105.2401 111213.3767 49829.27971 44200.36475 54919.55416 67392.33584 170656.4196 75350.55367 179752.4086 48917.83753 413292.6975 264344.6618 290005.8886 344006.6217 205599.9221 877182.9045 119584.891 211020.2306 78150.71989 110545.8426 251139.8694 96615.16743 112959.3627 56843.24741 70902.08504 292026.3539 86822.82372 215842.5619 85396.32718 46240.90197 120333.9841 40618.24597 90838.49611 133453.316 59719.28111 42692.97566 31787.64014 1121461.087 18171.39117 71401.79362 89813.50591 71844.88681 55033.29348 57527.83655 105345.8267 74940.31739 118442.1465 65716.95149 105844.1804 342505.1478 81396.29104 72116.38398 69210.20362 13320.07435 47408.67224 96636.13261 55309.24147 51371.97344 48112.90765 17095.27364 43435.82568 126380.5388 74478.11449 75994.01291 57591.63339 44325.13692 85233.03194 118339.5783 77619.20778 15055.96883 885898.2984 832990.6854 56368.79621 37945.64386 51026.24993 56250.31656 95362.84029 72329.46086 96245.05738 10442.47627 7565.042177 92923.09801 95587.77301 104902.6832 99466.2465 115648.5063 121791.0802 106680.0899 107951.2306 115418.3996 119862.5634 113509.1807 102613.5635 113021.0172 105034.4643 113058.9477 Thiamin 129282.2541 18770.36577 11181.99753 23099.9564 20939.81527 16163.79442 55985.111 94564.29187 19157.92548 26526.18707 128751.2361 23812.57462 14331.81885 47650.53095 62178.93091 12262.17986 8676.02688 56932.98178 66945.52265 18700.86254 85052.21913 38159.30782 52537.26518 23279.52753 118792.4818 14425.33635 18296.67193 11995.06768 27580.91496 106572.8675 18243.48592 32263.8416 13523.39771 10294.07293 11595.38601 20751.9591 25642.1848 147659.1599 8369.697382 16712.64729 9360.566854 24393.79577 12545.62612 21008.25209 43826.14299 36789.34241 10090.77367 23372.43819 26741.00352 21027.50494 91860.79902 16903.83601 11062.80192 11676.53738 12548.90522 10031.84217 44146.80937 23675.37087 91446.78621 132228.7158 44668.2958 1206944.695 56611.63685 14307.75201 49403.51895 67829.4057 392144.6038 44003.36508 201104.3293 28190.03713 330030.0962 57095.12529 93733.08364 223519.4153 73226.27231 70202.88534 41104.5317 39061.85464 117154.6069 36500.98356 95661.48467 74382.44158 80978.08691 119702.1886 126103.5968 54767.14027 66908.68365 46658.10736 97594.07583 19264.39823 18398.22334 11468.53055 41198.33094 17181.27462 18451.26778 20308.65456 12666.29514 12525.46261 28741.48427 17190.98111 56087.33686 25437.58926 28452.13863 12356.6988 13713.89089 16628.97237 33116.56983 155417.9837 14144.25459 25035.03382 16427.54099 31475.37494 19984.16569 16880.51442 12232.8354 13281.51494 20053.82606 12234.93385 13762.77836 26022.59657 12586.82422 33955.21969 22219.88796 13226.4113 44874.50437 27150.75473 23590.71913 26992.0063 94840.85115 13478.65319 12632.05628 34649.49508 58091.54485 12077.74004 10795.91015 44518.91199 49140.52629 30398.8945 26494.03538 33369.57821 7154.798032 4903.327423 52732.15366 48158.70972 34854.19662 45072.5806 58496.03268 45038.3451 55727.6521 26482.59933 40545.58533 39696.19351 38402.45366 43098.92099 42768.37265 42921.14446 42151.14496 Thiolactomycin 4451312.516 33590845.22 28454941.14 42495909.52 22753420.34 17135151.77 23017214.99 47251679.77 13696674.14 26113783.13 36528950.32 38639958.92 38917359.47 17700134.34 23145542.33 38815409.49 31067814.97 28264413.62 4944426.715 44259710.84 8399335.494 22162837.69 33382812.89 21703511.87 8285138.458 43135374.02 22281826.82 18423942.7 40728016.92 10520564.09 31197350.49 24458019.99 30041173.78 45340122.68 59923960.27 35566097.91 10509432.68 6564963.446 48848188.53 28080048.26 74741257.21 22276581.43 25475738.8 31070829.02 49308069.42 39305640.7 28928923.16 28904374.21 15785132.43 36579891.13 27880681.58 31446903.78 12273042.88 45840326.01 32724542.17 25102034.65 12364946 27454492.59 39976920.29 24136589.84 13160183.67 19465628.04 24446305.43 15478080.55 6373512.574 7877663.392 40110167.94 6147436.182 40104574.38 36368040.71 19828573.83 70486703.5 39965204.14 15453031.25 13564688.64 35195463.05 20833524.65 21957331.48 18285263.05 33368426.66 8033205.737 48658545.98 39944376.76 7183095.298 59659270.78 7312147.255 26106046.2 8455682.861 30778786.03 24808053.44 47372634.19 9136601.785 25398621.08 41012796.07 44395997.07 48611365.43 40673326.74 37954620.48 11060470.56 15149641.07 34280992.67 30470363.72 43488847.43 47512732.58 49978685.09 43626470.49 26547525.09 29523496.5 32680653.03 55261602.19 14745468.49 28905338.95 27928479.2 30329465.98 26777365.02 14532983.2 27579096.32 42000920.13 39602279.69 7106195.727 8886899.684 54458962.39 28690635.85 11780171.5 9919879.352 49433398.72 22498595.28 28380133.63 15552307.65 17178950.91 29351818.46 6279795.218 6877263.829 35473086.16 42308753.02 44974680.05 13841759.08 35201618.85 10420810.81 22562677.75 58480.57449 71928.95555 29011741.83 29669423.24 28627786.8 28201522.27 29364651.46 28186793.6 29040320 27977912.91 27028059.09 28509036.46 27397488.31 27693630.43 28941076.14 29405569.13 29317900.74 Tilnoprofen arbamel 84907.85799 273344.4823 119059.7383 231430.4444 159108.7335 245842.1081 240069.3865 73941.40497 14441847.92 60769.10458 682515.8838 260952.4883 81404.81349 97447.50295 130423.8902 145433.1933 97903.81452 142335.9108 130946.4651 80104.25739 69456.25025 102216.7781 207203.6875 160640.4507 168141.9233 89573.3928 60420.25966 115477.5222 71934.55075 5370369.63 769585.2004 243830.8718 135107.6894 126441.8088 77208.03317 92423.08065 18024867.96 63048.75693 299488.0345 78180.85596 57421.92178 119406.7529 66036.66211 60694.19923 79211.45363 63135.94896 277284.9828 2002533.845 2099327.956 455085.716 373576.7063 518249.1899 2091914.134 363623.2594 417212.6615 569184.2039 265339.6646 286534.1191 196462.9263 5284184.525 64841.15474 154210.8919 952143048.7 475724431.5 831635.122 62406.7747 146946.5881 1511634001 3109108332 42257416.09 77256367.06 19283858.85 187209389.6 252911369.3 414453.5369 47213207.67 1101245145 520517.3925 1406625321 129983077.8 3573103176 87700527.17 77348083.77 751951.8657 1438736527 545736456 120748126.2 782723.9064 116891.9436 75401.60291 79678.03501 76286055.95 1296198.857 117651.6116 73400.90945 345033.781 67664.89553 70159.62552 242072.6993 88177.76768 109425.5618 63023.63937 62100.69991 63783.17441 135915.1311 343784.162 180300876.1 249713.9576 81989.98385 69262.43361 132355.5612 171555.0206 78109.16339 152148.9174 64041.74118 124756.3463 65139.06299 212860.917 100788.469 6433831.114 565959192.2 1592683.119 230705.8185 91045043 5748233.845 139924.2519 129641.28 184339.8573 173250.5204 73972.27329 75204.08671 126608.3449 180042.797 62999.82249 58935.07465 67357.69838 110504.4046 2429598979 369043.5738 867021998.1 194936.8772 134826.4967 46628924.3 48204994.82 44831612.64 50454063.96 58649504.91 50643356.08 60136647.39 46862401.36 53205700.14 59015712.47 64211886.15 58925965.9 52139361.37 51962090.09 49432853.04 Uridine 25097.25785 359037.142 32793.60816 61745.39582 641848.7471 163688.7732 78405.7444 75819.10688 14774.63672 15035.78991 19664.33034 24178.74239 46862.08194 51080.4498 95794.31437 114232.261 19358.77286 364130.7324 122138.5139 15163.11381 17002.32 71914.54441 251838.466 853122.6101 16165.7459 974850.1092 72906.9805 104074.9712 45966.64252 16405.54597 1075168.779 145789.0864 25727.59034 64659.21201 2592892.087 179899.263 15524.29507 15429.31713 24865.38888 222885.2301 14834.81901 57459.29929 30429.68373 15069.51164 51706.34049 119495.6601 46368.73105 850808.4525 1224781.162 15208.03213 76302.18801 46105.19702 15117.08106 876921.1463 25403.13122 14831.75565 15522.20688 81500.43488 26540.25655 15017.41181 922348.2723 19016.06073 128449.7712 18288.26057 16028.07898 15475.27604 1143899.226 15136.3768 60552.02106 14964.8722 14903.2934 15638.25665 51992.61235 17922.80773 19828.9946 15454.55183 16000.76034 15788.53766 19513.55346 14828.80789 21811.21565 18973.80837 15036.24309 14833.25175 216526.4914 15173.18963 15675.17041 26810.18363 1778308.902 154218.4146 30624.51559 113623.3905 15846.42065 110819.3788 24777.74317 36217.69348 33871.08248 1523378.952 45676.19359 119627.1897 661134.9771 102007.7701 49318.02858 42062.80262 32466.49618 663559.3428 371392.7997 29934.70835 135391.5094 5255265.268 859395.8389 14898.23623 4178648.814 68981.71524 79433.96098 24550.36837 18319.04251 65914.2585 37782.54762 31994.74108 19876.85067 17184.87108 14725.29573 20520.95205 23346.94938 130078.4075 121694.646 92247.2304 91891.49362 806996.3625 15903.05564 41561.85305 199072.0344 294198.486 14687.88764 51736.19742 1418206.232 19005.689 30996.89376 19235.45661 13060.99801 9347.197193 341101.2988 293485.9663 295418.9593 299649.738 206982.5321 308094.2871 263147.9211 293534.437 244999.3263 310267.2206 296468.5756 270346.2025 298248.0909 264332.3177 322374.5339 Xanthohumol 35927.5536 481134.5936 19317.66629 23761.97937 19521.9165 21036.84838 19880.3501 341322.8239 432387.5723 25905.97935 104217.1862 20706.01906 20266.50515 17117.5532 21732.19858 567628.6913 96613.16648 29455.81753 20037.86261 19738.61778 40515.29747 18668.68404 30243.36043 21041.27179 18669.19846 47525.34783 33808.29826 27120.58625 18638.17622 20232.87549 19749.90256 21511.33372 20198.98963 78269.87817 24789.55463 3844103.443 295841.7961 26086.00817 20444.10264 19884.22695 19585.5797 484104.3438 21093.34731 192635.7124 55793.94349 20456.63896 27261.67359 84035.84367 781059.507 24692.16974 1209814.345 28963.99036 57715.43269 25861.52637 19963.37693 1475435.763 28465.04891 184695.88 279636.6041 33240.47782 21775.75951 19827.29859 20378.5108 28411.63811 29531.58971 19430.30731 20028.40487 41111.61573 19339.17468 913897.992 455015.9069 2353574.677 1367915.436 6429288.973 114588.1519 3431270.086 34076.45647 208988.1703 7525691.144 19839.20191 899045.0522 13558109.91 20644.03089 20755.71458 47660.28616 91906.30565 63649523.68 47976.65385 17965.17325 29484.74782 56250.04716 36851.34186 53458.12623 17946.35025 17553.52856 24411.45719 21386.20759 18868.90249 67340900.19 48820.41837 49408.94536 22547.30477 30943.86082 25221.89959 24178.65226 21785.77764 107212.3118 30902.95648 21664.06325 22392.37423 743166.8132 32287.51588 50414.94776 20667.58006 20573.66294 31634.07605 39587.67513 236210.3006 251832.144 23196.16192 19316.85935 19481.22738 19021.40245 34470.93684 51746.42931 33046.65822 33735.61373 21603.30601 220015.5993 21013.72719 49495.60729 71097.08718 183768.0213 26165.03569 20262.33809 519860.6839 26441.05448 1633165.716 28944.5838 311933.1911 17173.52928 14558.11896 601525.8695 635512.4263 605523.3149 625711.2503 616725.2124 690418.1949 581929.0599 607915.1186 643161.2625 637168.6365 593552.592 632531.6105 691436.7095 693401.0625 709096.9129 Xanthone 38106128.86 15735458.02 8244235.692 9924029.455 13923708.03 210278262.3 8348176.967 32285848.73 8984771.441 8682870.53 21798788.57 7819181.565 5038131.351 13555553.94 21781801.49 8832813.658 5117051.058 13686791.58 47424841.7 8019813.645 24227998.05 15614665.41 12014187.55 9616543.93 45447118.05 8438880.742 5906864.466 14689368.26 11466852.87 8791952.256 13775121.32 10384015.14 7160623.441 6636514.582 10132434.86 4952073.883 30634231.66 12037117.59 5834803.79 13100378.25 7261943.634 40935687.93 10218106.73 6905002.916 8487988.988 15399329.3 8718173.025 17516525.7 53172720.81 9169179.381 71186875.01 15127828.6 6578932.764 11544239.26 14300460.79 5400061.282 23875225.16 11447969.71 24650768.82 63138634.09 18506094.08 54550472.44 18624223.9 100140183.4 17256274.28 18002126.04 7117491.437 16393093.68 19327804.41 31086697.55 225239598.5 32984704.4 71384424.04 40551987.07 27935576.07 16940311.22 22990813.58 25445808.55 26470393.18 16449672.54 22472159.52 40041136.28 74169248.18 29679886.36 13010988.59 11848404.99 41832903.87 34694168.42 24139095.72 19017773.43 6612567.365 36378348.97 11221669.44 7236304.905 11383029.29 10017064.79 9425135.732 7982583.553 72127451.99 416405249.3 26896453.99 6239318.51 12138351.34 7910356.693 13576862.89 9978597.165 935750051.7 22427054.99 12891209.31 10123962.92 52642651.39 26785972.38 11177569.23 19151323.87 6608949.704 11805378.29 7946417.216 6759477.856 6497502.586 14136968.41 2302060.945 4704596.515 12288899.48 19160446.37 16559263.61 12852842.44 5586171.268 10997631.09 38449879.46 16052549.4 4880365.856 125010874.4 95303720.44 5597435.918 7297499.697 11396169.4 10378207.96 150308281.1 13302559.77 18810270.41 310240.013 38665.72229 25400050.2 38860067.25 40584706.38 39733386.4 45262634.54 43417926.6 43927990.11 41515273.53 38049364.21 42713782.19 41801793.39 44033739.08 42092747.04 43297164.43 43471481.41 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Formula Molecular Weight RT [min] (S)-4-Amino-5-oxopentanoate C5 H9 N O3 131.05568 1.612 1,3-Dithiane C4 H8 S2 120.00743 14.446 1_4-Diguanidinobutane C6 H16 N6 172.14255 10.108 2-Amino-6-hydroxyaminopurine C5 H6 N6 O 166.05959 7.169 2-Hydroxyethanesulfonate C2 H6 O4 S 125.99619 1.762 2-Hydroxyfluorene C13 H10 O 182.07483 0.941 2-Methacryloyloxyethyl phenyl phosphate C12 H15 O6 P 286.06288 2.427 2-Methyl-3-thioacetoxy-4,5-dihydrofuran C7 H10 O2 S 158.04063 0.967 3,7,3',4'-Tetramethylquercetin C19 H18 O7 358.10345 1.015 3-Hydroxybutyricacid C4 H8 O3 104.04531 2.233 3-Methylindolepyruvate C12 H11 N O3 217.07323 1.215 3-Vinyl-1,2-dithiacyclohex-5-ene C6 H8 S2 144.00757 9.666 4-styrenesulfonic acid C8 H8 O3 S 184.0194 1.699 5_10-Methylenetetrahydrofolate C20 H23 N7 O6 457.17543 4.309 5'-Methylthioadenosine C11 H15 N5 O3 S 297.08723 1.068 5-Oxoproline C5 H7 N O3 129.04006 1.869 8-Azaguanine C4 H4 N6 O 152.04419 6.056 8-Ethyl-11-methyl-2-(4-methyl-5-oxotetrahydro-2-furanyl)dodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one C22 H33 N O4 375.24352 10.263 AICAR C9 H15 N4 O8 P 338.06322 0.946 Alanyltyrosine C12 H16 N2 O4 252.11549 4.696 Anhydrotetracycline C22 H22 N2 O7 426.13971 0.986 Balsalazide C17 H15 N3 O6 357.09833 4.542 Benzylamine C7 H9 N 107.07138 9.9 benzylbenzoate C14 H12 O2 212.08494 0.984 Bergaptol C11 H6 O4 202.02984 1.23 Beta-Alanine C3 H7 N O2 89.04592 0.968 BiochaninA C16 H12 O5 284.0682 1.055 Bisphenol A C15 H16 O2 228.1173 0.975 Chorismate C10 H10 O6 226.0462 1.178 Clavulanate-9-aldehyde C8 H7 N O5 197.03161 1.516 Creatinine C4 H7 N3 O 113.05674 0.932 CYS-GLY C5 H10 N2 O3 S 178.04364 0.961 CYSTATHIONINE C7 H14 N2 O4 S 222.06923 2.189 CYTIDINE C9 H13 N3 O5 243.08123 0.974 D-Arabinonate C5 H10 O6 166.04558 3.355 DEOXYURIDINE-MONOPHOSPHATE C9 H13 N2 O8 P 308.03552 1.347 D-Erythrose C4 H8 O4 120.03996 0.941 D-Fructose C6 H12 O6 180.06089 4.974 D-Galactonate C6 H12 O7 196.05539 4.731 Dibekacin C18 H37 N5 O8 451.26039 10.79 Dihydropteroate C14 H14 N6 O3 314.11351 0.941 Dihydroxyfumarate C4 H4 O6 148.00166 14.45 Dinitrosopentamethylenetetramine C5 H10 N6 O2 186.08518 7.755 Dithranol C14 H10 O3 226.064 0.941 D-Ribose C5 H10 O5 150.05089 3.525 D-Serine C3 H7 N O3 105.04051 0.937 Formononetin C16 H12 O4 268.07369 1.227 Fumaric acid C4 H4 O4 116.00866 5.275 Gamma-Aminobutyricacid(GABA) C4 H9 N O2 103.06129 0.968 Gluconic acid C6 H12 O7 196.05537 4.053 Glutaric acid C5 H8 O4 132.03979 0.94 GLYCERALDEHYDE C3 H6 O3 90.0299 1.316 GLYCEROL 3-PHOSPHATE C3 H9 O6 P 172.01168 1.707 Guanidineacetic acid C3 H7 N3 O2 117.05553 4.228 Isoliquiritigenin C15 H12 O4 256.07387 1.022 L-2-Amino-3-oxobutanoic acid C4 H7 N O3 117.04029 1.34 Lamivudine C8 H11 N3 O3 S 229.05149 1.344 L-Malic acid C4 H6 O5 134.02277 14.451 L-Threonic acid C4 H8 O5 136.03569 1.719 METHIONINE SULFOXIMINE C5 H12 N2 O3 S 180.05703 0.928 Methotrexate C20 H22 N8 O5 454.17419 10.215 Morphinone C17 H17 N O3 283.1206 0.971 N-ACETYLASPARAGINE C6 H10 N2 O4 174.06069 0.984 N-Acetyl-L-glutamate5-phosphate C7 H12 N O8 P 269.03001 6.067 N-acetylmuramate6-phosphate C11 H20 N O11 P 373.07524 5.578 Nicotinate D-ribonucleotide C11 H15 N O9 P 336.04972 1.697 N-Ribosylnicotinamide C11 H14 N2 O5 254.0946 0.994 OB4972000 C7 H8 O S 140.03051 1.688 O-Phospho-L-homoserine C4 H10 N O6 P 199.02601 7.765 Orthophosphate H3 O4 P 97.97517 1.58 Oseltamivir C16 H28 N2 O4 312.20213 10.629 oxiramide C25 H34 N2 O2 394.26335 10.419 Pederin C25 H45 N O9 503.31414 10.248 p-Fluoropropiophenone C9 H9 F O 152.06481 0.936 Phenylsilane C6 H8 Si 108.04011 0.931 Porphyrin C20 H14 N4 310.11971 6.49 Pyruvic acid C3 H4 O3 88.01432 0.943 SAT C28 H46 N2 O 426.36183 11.661 Ser-Ser C6 H12 N2 O5 192.07637 0.948 Succinic acid C4 H6 O4 118.02429 1.827 tebuthiuron C9 H16 N4 O S 228.10621 4.445 Thiamin C12 H17 N4 O S 265.1104 0.993 Thiolactomycin C11 H14 O2 S 210.06945 0.982 Tilnoprofen arbamel C20 H22 N2 O4 354.1597 10.381 Uridine C9 H12 N2 O6 244.06627 1.804 Xanthohumol C21 H22 O5 354.14496 6.991 Xanthone C13 H8 O2 196.05398 0.999 METABOLITES_END #END