#METABOLOMICS WORKBENCH michaelsa93_20180503_094827_mwtab.txt DATATRACK_ID:1397 STUDY_ID:ST000969 ANALYSIS_ID:AN001583 PROJECT_ID:PR000664 VERSION 1 CREATED_ON May 18, 2018, 11:41 am #PROJECT PR:PROJECT_TITLE Impact of thiamine metabolites and spent medium from Chlorella sorokiniana on PR:PROJECT_TITLE metabolism in the green algae Auxenochlorella prototheciodes PR:PROJECT_SUMMARY The purpose of this study is to determine how thiamine metabolites impact PR:PROJECT_SUMMARY central metabolism in Auxenochlorella protothecoides when grown in the presence PR:PROJECT_SUMMARY of glucose. We hypothesize that thiamine metabolites alleviate bottlenecks in PR:PROJECT_SUMMARY the TCA cycle and gluconeogensis, thus allowing for greater starch production PR:PROJECT_SUMMARY when they are present. Cells were grown in bioreactors: 3 control cultures with PR:PROJECT_SUMMARY no thiamine metabolites, 3 cultures received thiamine, 3 recieved HMP, and 3 PR:PROJECT_SUMMARY were grown on residual medium from another algae species - Chlorella PR:PROJECT_SUMMARY sorokiniana. We suspect that this residual medium also contains thiamine PR:PROJECT_SUMMARY metabolites. Samples were taken daily from each of these 12 cultures over a 5 PR:PROJECT_SUMMARY day time course so that we can observe build-up of metabolites over time. PR:INSTITUTE Auburn University PR:DEPARTMENT College of Engineering PR:LABORATORY Bioprocess Engineering PR:LAST_NAME Higgins PR:FIRST_NAME Brendan PR:ADDRESS 203 Corley Building Auburn, Alabama 36849 PR:EMAIL bth0023@auburn.edu PR:PHONE (334) 844-3532 #STUDY ST:STUDY_TITLE Impact of thiamine metabolites and spent medium from Chlorella sorokiniana on ST:STUDY_TITLE metabolism in the green algae Auxenochlorella prototheciodes (part II) ST:STUDY_SUMMARY The purpose of this study is to determine how thiamine metabolites impact ST:STUDY_SUMMARY central metabolism in Auxenochlorella protothecoides when grown in the presence ST:STUDY_SUMMARY of glucose. We hypothesize that thiamine metabolites alleviate bottlenecks in ST:STUDY_SUMMARY the TCA cycle and gluconeogensis, thus allowing for greater starch production ST:STUDY_SUMMARY when they are present. Cells were grown in bioreactors: 3 control cultures with ST:STUDY_SUMMARY no thiamine metabolites, 3 cultures received thiamine, 3 recieved HMP, and 3 ST:STUDY_SUMMARY were grown on residual medium from another algae species - Chlorella ST:STUDY_SUMMARY sorokiniana. We suspect that this residual medium also contains thiamine ST:STUDY_SUMMARY metabolites. Samples were taken daily from each of these 12 cultures over a 5 ST:STUDY_SUMMARY day time course so that we can observe build-up of metabolites over time. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Genome and Biomedical Sciences Facility ST:LABORATORY WCMC Metabolomics Core ST:LAST_NAME Fiehn ST:FIRST_NAME Oliver ST:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, ST:ADDRESS CA 95616 ST:EMAIL ofiehn@ucdavis.edu ST:PHONE (530) 754-8258 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Auxenochlorella protothecoides SU:TAXONOMY_ID 3075 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS D1 #1 Co Exp 3_001 161115aZKsa04_1 Treatment:1 - Control Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 1 SUBJECT_SAMPLE_FACTORS D1 #2 Co Exp 3_002 161116aZKsa17_1 Treatment:1 - Control Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 1 SUBJECT_SAMPLE_FACTORS D1 #3 Co Exp 3_003 161115aZKsa08_1 Treatment:1 - Control Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 1 SUBJECT_SAMPLE_FACTORS D2 #1 Co Exp 3_013 161115aZKsa39_1 Treatment:1 - Control Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 2 SUBJECT_SAMPLE_FACTORS D2 #2 Co Exp 3_014 161115aZKsa49_1 Treatment:1 - Control Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 2 SUBJECT_SAMPLE_FACTORS D2 #3 Co Exp 3_015 161115aZKsa28_1 Treatment:1 - Control Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 2 SUBJECT_SAMPLE_FACTORS D3 #1 Co Exp 3_025 161116aZKsa03_2 Treatment:1 - Control Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 3 SUBJECT_SAMPLE_FACTORS D3 #2 Co Exp 3_026 161115aZKsa13_1 Treatment:1 - Control Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 3 SUBJECT_SAMPLE_FACTORS D3 #3 Co Exp 3_027 161115aZKsa31_1 Treatment:1 - Control Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 3 SUBJECT_SAMPLE_FACTORS D4 #1 Co Exp 3_037 161115aZKsa17_1 Treatment:1 - Control Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 4 SUBJECT_SAMPLE_FACTORS D4 #2 Co Exp 3_038 161116aZKsa14_2 Treatment:1 - Control Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 4 SUBJECT_SAMPLE_FACTORS D4 #3 Co Exp 3_039 161116aZKsa22_2 Treatment:1 - Control Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 4 SUBJECT_SAMPLE_FACTORS D5 #1 Co Exp 3_049 161115aZKsa43_1 Treatment:1 - Control Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 5 SUBJECT_SAMPLE_FACTORS D5 #2 Co Exp 3_050 161115aZKsa07_1 Treatment:1 - Control Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 5 SUBJECT_SAMPLE_FACTORS D5 #3 Co Exp 3_051 161115aZKsa47_1 Treatment:1 - Control Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 5 SUBJECT_SAMPLE_FACTORS D6 #1 Co Exp 3_061 161116aZKsa08_2 Treatment:1 - Control Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 6 SUBJECT_SAMPLE_FACTORS D6 #2 Co Exp 3_062 161115aZKsa10_1 Treatment:1 - Control Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 6 SUBJECT_SAMPLE_FACTORS D6 #3 Co Exp 3_063 161116aZKsa06_2 Treatment:1 - Control Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 6 SUBJECT_SAMPLE_FACTORS D1 #7 Co Exp 3_007 161116aZKsa12_3 Treatment:2 - HMP Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 1 SUBJECT_SAMPLE_FACTORS D1 #8 Co Exp 3_008 161115aZKsa15_1 Treatment:2 - HMP Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 1 SUBJECT_SAMPLE_FACTORS D1 #9 Co Exp 3_009 161115aZKsa03_1 Treatment:2 - HMP Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 1 SUBJECT_SAMPLE_FACTORS D2 #7 Co Exp 3_019 161115aZKsa05_1 Treatment:2 - HMP Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 2 SUBJECT_SAMPLE_FACTORS D2 #8 Co Exp 3_020 161115aZKsa12_1 Treatment:2 - HMP Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 2 SUBJECT_SAMPLE_FACTORS D2 #9 Co Exp 3_021 161115aZKsa01_1 Treatment:2 - HMP Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 2 SUBJECT_SAMPLE_FACTORS D3 #7 Co Exp 3_031 161115aZKsa50_1 Treatment:2 - HMP Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 3 SUBJECT_SAMPLE_FACTORS D3 #8 Co Exp 3_032 161115aZKsa27_1 Treatment:2 - HMP Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 3 SUBJECT_SAMPLE_FACTORS D3 #9 Co Exp 3_033 161116aZKsa10_2 Treatment:2 - HMP Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 3 SUBJECT_SAMPLE_FACTORS D4 #7 Co Exp 3_043 161116aZKsa02_2 Treatment:2 - HMP Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 4 SUBJECT_SAMPLE_FACTORS D4 #8 Co Exp 3_044 161115aZKsa40_1 Treatment:2 - HMP Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 4 SUBJECT_SAMPLE_FACTORS D4 #9 Co Exp 3_045 161116aZKsa05_2 Treatment:2 - HMP Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 4 SUBJECT_SAMPLE_FACTORS D5 #7 Co Exp 3_055 161115aZKsa22_1 Treatment:2 - HMP Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 5 SUBJECT_SAMPLE_FACTORS D5 #8 Co Exp 3_056 161115aZKsa25_1 Treatment:2 - HMP Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 5 SUBJECT_SAMPLE_FACTORS D5 #9 Co Exp 3_057 161115aZKsa24_1 Treatment:2 - HMP Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 5 SUBJECT_SAMPLE_FACTORS D6 #7 Co Exp 3_067 161115aZKsa29_1 Treatment:2 - HMP Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 6 SUBJECT_SAMPLE_FACTORS D6 #8 Co Exp 3_068 161116aZKsa16_1 Treatment:2 - HMP Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 6 SUBJECT_SAMPLE_FACTORS D6 #9 Co Exp 3_069 161116aZKsa09_2 Treatment:2 - HMP Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 6 SUBJECT_SAMPLE_FACTORS D1 #10 Co Exp 3_010 161116aZKsa01_2 Treatment:3 - Residual Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 1 SUBJECT_SAMPLE_FACTORS D1 #11 Co Exp 3_011 161115aZKsa36_1 Treatment:3 - Residual Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 1 SUBJECT_SAMPLE_FACTORS D1 #12 Co Exp 3_012 161116aZKsa07_2 Treatment:3 - Residual Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 1 SUBJECT_SAMPLE_FACTORS D2 #10 Co Exp 3_022 161115aZKsa30_1 Treatment:3 - Residual Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 2 SUBJECT_SAMPLE_FACTORS D2 #11 Co Exp 3_023 161116aZKsa20_1 Treatment:3 - Residual Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 2 SUBJECT_SAMPLE_FACTORS D2 #12 Co Exp 3_024 161115aZKsa26_1 Treatment:3 - Residual Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 2 SUBJECT_SAMPLE_FACTORS D3 #10 Co Exp 3_034 161115aZKsa46_1 Treatment:3 - Residual Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 3 SUBJECT_SAMPLE_FACTORS D3 #11 Co Exp 3_035 161115aZKsa11_1 Treatment:3 - Residual Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 3 SUBJECT_SAMPLE_FACTORS D3 #12 Co Exp 3_036 161115aZKsa37_1 Treatment:3 - Residual Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 3 SUBJECT_SAMPLE_FACTORS D4 #10 Co Exp 3_046 161116aZKsa11_3 Treatment:3 - Residual Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 4 SUBJECT_SAMPLE_FACTORS D4 #11 Co Exp 3_047 161115aZKsa02_1 Treatment:3 - Residual Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 4 SUBJECT_SAMPLE_FACTORS D4 #12 Co Exp 3_048 161115aZKsa45_1 Treatment:3 - Residual Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 4 SUBJECT_SAMPLE_FACTORS D5 #10 Co Exp 3_058 161116aZKsa04_2 Treatment:3 - Residual Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 5 SUBJECT_SAMPLE_FACTORS D5 #11 Co Exp 3_059 161116aZKsa21_1 Treatment:3 - Residual Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 5 SUBJECT_SAMPLE_FACTORS D5 #12 Co Exp 3_060 161115aZKsa19_1 Treatment:3 - Residual Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 5 SUBJECT_SAMPLE_FACTORS D6 #10 Co Exp 3_070 161115aZKsa41_1 Treatment:3 - Residual Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 6 SUBJECT_SAMPLE_FACTORS D6 #11 Co Exp 3_071 161115aZKsa23_1 Treatment:3 - Residual Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 6 SUBJECT_SAMPLE_FACTORS D6 #12 Co Exp 3_072 161115aZKsa32_1 Treatment:3 - Residual Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 6 SUBJECT_SAMPLE_FACTORS D1 #4 Co Exp 3_004 161115aZKsa44_1 Treatment:4 - Thiamine Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 1 SUBJECT_SAMPLE_FACTORS D1 #5 Co Exp 3_005 161115aZKsa18_1 Treatment:4 - Thiamine Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 1 SUBJECT_SAMPLE_FACTORS D1 #6 Co Exp 3_006 161115aZKsa42_1 Treatment:4 - Thiamine Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 1 SUBJECT_SAMPLE_FACTORS D2 #4 Co Exp 3_016 161115aZKsa14_1 Treatment:4 - Thiamine Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 2 SUBJECT_SAMPLE_FACTORS D2 #5 Co Exp 3_017 161115aZKsa16_1 Treatment:4 - Thiamine Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 2 SUBJECT_SAMPLE_FACTORS D2 #6 Co Exp 3_018 161115aZKsa33_1 Treatment:4 - Thiamine Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 2 SUBJECT_SAMPLE_FACTORS D3 #4 Co Exp 3_028 161116aZKsa15_2 Treatment:4 - Thiamine Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 3 SUBJECT_SAMPLE_FACTORS D3 #5 Co Exp 3_029 161115aZKsa06_1 Treatment:4 - Thiamine Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 3 SUBJECT_SAMPLE_FACTORS D3 #6 Co Exp 3_030 161115aZKsa21_1 Treatment:4 - Thiamine Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 3 SUBJECT_SAMPLE_FACTORS D4 #4 Co Exp 3_040 161116aZKsa19_1 Treatment:4 - Thiamine Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 4 SUBJECT_SAMPLE_FACTORS D4 #5 Co Exp 3_041 161115aZKsa20_1 Treatment:4 - Thiamine Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 4 SUBJECT_SAMPLE_FACTORS D4 #6 Co Exp 3_042 161115aZKsa38_1 Treatment:4 - Thiamine Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 4 SUBJECT_SAMPLE_FACTORS D5 #4 Co Exp 3_052 161115aZKsa09_1 Treatment:4 - Thiamine Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 5 SUBJECT_SAMPLE_FACTORS D5 #5 Co Exp 3_053 161116aZKsa18_1 Treatment:4 - Thiamine Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 5 SUBJECT_SAMPLE_FACTORS D5 #6 Co Exp 3_054 161116aZKsa13_1 Treatment:4 - Thiamine Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 5 SUBJECT_SAMPLE_FACTORS D6 #4 Co Exp 3_064 161115aZKsa35_1 Treatment:4 - Thiamine Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 6 SUBJECT_SAMPLE_FACTORS D6 #5 Co Exp 3_065 161115aZKsa48_1 Treatment:4 - Thiamine Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 6 SUBJECT_SAMPLE_FACTORS D6 #6 Co Exp 3_066 161115aZKsa34_1 Treatment:4 - Thiamine Species=Auxenochlorella protothecoides; Organ=cell; Collection Day=Day 6 #COLLECTION CO:COLLECTION_SUMMARY 1 ml algae cell culture was collected, 1 ml 70% MeOH (30% dH2O) at -80 C was CO:COLLECTION_SUMMARY added to the algae sample. Tubes were spun at 12,000 rcf to pellet for 2 min at CO:COLLECTION_SUMMARY 0 C. Supernatant was decanted and pellets stored at -80 before freeze drying at CO:COLLECTION_SUMMARY -45 C. Freeze dried samples were stored at -20 C until submission for CO:COLLECTION_SUMMARY extraction. CO:COLLECTION_PROTOCOL_FILENAME StudyDesignBrendanHiggins7252016.pdf CO:SAMPLE_TYPE Cultured cells CO:VOLUMEORAMOUNT_COLLECTED 0.11-3 mg CO:STORAGE_CONDITIONS -20℃ #TREATMENT TR:TREATMENT_SUMMARY 3 control cultures recieved no thiamine metabolites, 3 cultures received TR:TREATMENT_SUMMARY thiamine, 3 recieved HMP, and 3 were grown on residual medium from another algae TR:TREATMENT_SUMMARY species - Chlorella sorokiniana. Samples were taken daily from each of these 12 TR:TREATMENT_SUMMARY cultures over a 5 day time course so that we can observe build-up of metabolites TR:TREATMENT_SUMMARY over time. TR:TREATMENT_PROTOCOL_FILENAME StudyDesignBrendanHiggins7252016.pdf #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1. Check the pH of methanol (pH 7) 2. Make the extraction solution by mixing SP:SAMPLEPREP_SUMMARY methanol, chloroform, and water in proportions of 10 : 3 : 1 3. Rinse the SP:SAMPLEPREP_SUMMARY extraction solution for 5 min with nitrogen, making sure that the nitrogen line SP:SAMPLEPREP_SUMMARY was flushed out of air before using it for degassing the extraction solvent SP:SAMPLEPREP_SUMMARY solution. 4. Add one metal ball to each Eppendorf tube, close, and place in SP:SAMPLEPREP_SUMMARY liquid nitrogen. 5. Take the Eppendorf tubes from the liquid nitrogen and place SP:SAMPLEPREP_SUMMARY into the tube-holder of the grinder being careful to compensate for weight, SP:SAMPLEPREP_SUMMARY maintaining equilibrium. 6. Shake for 30s at a frequency of 25 s-1 and check SP:SAMPLEPREP_SUMMARY that the leaves have been ground into a fine powder. Repeat if necessary, SP:SAMPLEPREP_SUMMARY submerging in liquid nitrogen first. 7. After grinding add 500μL of pre-chilled SP:SAMPLEPREP_SUMMARY extraction solution to each tube one by one to prevent even partial thawing of SP:SAMPLEPREP_SUMMARY the sample. Store all samples on ice while finishing this step. 8. Vortex the SP:SAMPLEPREP_SUMMARY sample for 20s. 9. Centrifuge for 3min at 14,000 rcf using the centrifuge SP:SAMPLEPREP_SUMMARY Eppendorf 5415 D. 10. Remove the whole supernatant into a clean Eppendorf tube. SP:SAMPLEPREP_SUMMARY 11. Add 800μL of extraction solvent back into the tube with the pellet and SP:SAMPLEPREP_SUMMARY metal ball. 12. Vortex the sample again for 20s. 13. Centrifuge for 3min at SP:SAMPLEPREP_SUMMARY 14,000 rcf using the centrifuge Eppendorf 5415 D. 14. Remove the whole SP:SAMPLEPREP_SUMMARY supernatant and combine with the previous supernatant. 15. Dry in the Labconco SP:SAMPLEPREP_SUMMARY Centrivap cold trap concentrator to complete dryness and submit for SP:SAMPLEPREP_SUMMARY derivitization. SP:SAMPLEPREP_PROTOCOL_FILENAME SOP Extraction of Plant Samples--Chlamydomonas.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Leco Pegasus III GC CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) CH:COLUMN_NAME 0.25 μm film made of 95% dimethyl/5%diphenylpolysiloxane) CH:FLOW_RATE 1 ml/min CH:COLUMN_TEMPERATURE 50 - 330°C CH:METHODS_FILENAME Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf CH:COLUMN_PRESSURE 7.7 PSI (initial condition) CH:INJECTION_TEMPERATURE 50°C ramped to 250°C by 12°C/s CH:SAMPLE_INJECTION 0.5µl CH:OVEN_TEMPERATURE 50°C for 1 min, then ramped at 20°C/min to 330°C, held constant for 5 min CH:TRANSFERLINE_TEMPERATURE 230°C CH:WASHING_BUFFER Ethyl Acetate CH:SAMPLE_LOOP_SIZE 30 m length x 0.25 mm internal diameter CH:CHROMATOGRAPHY_COMMENTS Excel generated #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Leco Pegasus III GC TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:ION_SOURCE_TEMPERATURE 250°C MS:IONIZATION_ENERGY 70eV MS:MASS_ACCURACY Nominal MS:SOURCE_TEMPERATURE 250°C MS:SCAN_RANGE_MOVERZ 85-500 MS:SCANNING_CYCLE 17 Hz MS:SCANNING_RANGE 80-500 Da MS:SKIMMER_VOLTAGE 1850 V MS:MS_RESULTS_FILE ST000969_AN001583_Results.txt UNITS:Counts #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts MS_METABOLITE_DATA_START Samples 161115aZKsa04_1 161116aZKsa17_1 161115aZKsa08_1 161115aZKsa39_1 161115aZKsa49_1 161115aZKsa28_1 161116aZKsa03_2 161115aZKsa13_1 161115aZKsa31_1 161115aZKsa17_1 161116aZKsa14_2 161116aZKsa22_2 161115aZKsa43_1 161115aZKsa07_1 161115aZKsa47_1 161116aZKsa08_2 161115aZKsa10_1 161116aZKsa06_2 161116aZKsa12_3 161115aZKsa15_1 161115aZKsa03_1 161115aZKsa05_1 161115aZKsa12_1 161115aZKsa01_1 161115aZKsa50_1 161115aZKsa27_1 161116aZKsa10_2 161116aZKsa02_2 161115aZKsa40_1 161116aZKsa05_2 161115aZKsa22_1 161115aZKsa25_1 161115aZKsa24_1 161115aZKsa29_1 161116aZKsa16_1 161116aZKsa09_2 161116aZKsa01_2 161115aZKsa36_1 161116aZKsa07_2 161115aZKsa30_1 161116aZKsa20_1 161115aZKsa26_1 161115aZKsa46_1 161115aZKsa11_1 161115aZKsa37_1 161116aZKsa11_3 161115aZKsa02_1 161115aZKsa45_1 161116aZKsa04_2 161116aZKsa21_1 161115aZKsa19_1 161115aZKsa41_1 161115aZKsa23_1 161115aZKsa32_1 161115aZKsa44_1 161115aZKsa18_1 161115aZKsa42_1 161115aZKsa14_1 161115aZKsa16_1 161115aZKsa33_1 161116aZKsa15_2 161115aZKsa06_1 161115aZKsa21_1 161116aZKsa19_1 161115aZKsa20_1 161115aZKsa38_1 161115aZKsa09_1 161116aZKsa18_1 161116aZKsa13_1 161115aZKsa35_1 161115aZKsa48_1 161115aZKsa34_1 Factors Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:1 - Control Treatment:2 - HMP Treatment:2 - HMP Treatment:2 - HMP Treatment:2 - HMP Treatment:2 - HMP Treatment:2 - HMP Treatment:2 - HMP Treatment:2 - HMP Treatment:2 - HMP Treatment:2 - HMP Treatment:2 - HMP Treatment:2 - HMP Treatment:2 - HMP Treatment:2 - HMP Treatment:2 - HMP Treatment:2 - HMP Treatment:2 - HMP Treatment:2 - HMP Treatment:3 - Residual Treatment:3 - Residual Treatment:3 - Residual Treatment:3 - Residual Treatment:3 - Residual Treatment:3 - Residual Treatment:3 - Residual Treatment:3 - Residual Treatment:3 - Residual Treatment:3 - Residual Treatment:3 - Residual Treatment:3 - Residual Treatment:3 - Residual Treatment:3 - Residual Treatment:3 - Residual Treatment:3 - Residual Treatment:3 - Residual Treatment:3 - Residual Treatment:4 - Thiamine Treatment:4 - Thiamine Treatment:4 - Thiamine Treatment:4 - Thiamine Treatment:4 - Thiamine Treatment:4 - Thiamine Treatment:4 - Thiamine Treatment:4 - Thiamine Treatment:4 - Thiamine Treatment:4 - Thiamine Treatment:4 - Thiamine Treatment:4 - Thiamine Treatment:4 - Thiamine Treatment:4 - Thiamine Treatment:4 - Thiamine Treatment:4 - Thiamine Treatment:4 - Thiamine Treatment:4 - Thiamine zymosterol 1704 1984 1896 1108 1069 991 2292 2460 2494 3503 1592 2521 2428 2328 2305 2796 2533 2567 4121 3092 3753 1249 1144 1115 15299 12235 12613 9567 4052 4525 8589 5605 5517 8530 6114 2222 2191 2178 1570 1137 1071 1242 1823 3699 3020 3644 8172 2608 5443 15273 4809 3573 15091 3158 3509 4320 4027 1159 1382 1266 13532 4959 12421 13902 13292 6302 13797 11728 7546 10465 11211 7850 xylulose NIST 308 289 213 234 161 155 1213 765 1902 1121 350 612 1384 1656 638 1102 1503 1373 209 246 215 102 211 257 684 726 1021 1041 1387 1322 1299 749 1344 1507 1030 1961 389 482 152 141 168 195 1413 2169 1408 527 4623 1066 1142 3276 917 2466 5015 7322 361 499 239 120 203 152 773 645 745 1347 1145 607 932 1769 520 1617 2179 1857 xylose 1066 1474 957 935 4241 920 868 963 1448 1333 972 1339 980 1010 922 2239 1188 1529 902 979 1395 1169 968 1500 1639 1943 1424 3700 1240 2434 2737 2769 3135 4428 4347 4171 3549 2049 1201 3597 4754 3080 2168 3374 3478 5579 6692 4040 5800 5409 3127 2103 7713 5063 9105 3061 1274 1166 977 1226 2131 1960 1859 2831 2177 2467 3087 2299 2809 4468 4087 3389 valine 2427 2141 983 5225 8901 6251 2108 3176 6726 2911 1222 2430 1998 3378 1522 1950 2886 3534 16908 24488 40073 5780 14042 10492 20729 14064 6080 33817 20836 38231 25051 12017 13456 26022 10177 14889 1510 2657 1315 9430 5627 9057 3256 10939 5519 3485 84601 2939 10074 21103 12077 28473 67419 108025 26285 32585 27625 9309 7131 7905 16538 21097 19999 35218 21425 14912 61808 23418 27031 51328 29719 19100 urea 3154 5691 1470 2235 135 4257 1839 2579 1275 3078 249 2495 2239 5404 943 2101 3112 4178 1636 1221 3430 2090 2052 54945 2180 2480 1088 5099 1986 3029 3067 5712 4787 3323 3616 1394 2142 2290 304 4761 4305 4610 1717 2005 2329 4705 4700 5493 7578 2961 2990 2360 5397 342 3239 4137 3978 4450 2143 265 1249 2169 2027 3857 2651 3869 8854 5443 9435 4611 3594 1859 tyrosine 2375 3311 2007 3496 2237 2253 3561 4813 7875 3976 2326 3237 4569 3521 3368 5396 4651 6169 2267 5118 3634 2152 2493 5027 8393 6411 6116 11255 9428 8482 14379 5890 4754 13816 5382 6186 3684 2433 1224 3997 4951 4784 3135 6885 5875 15802 19737 5386 9016 23008 5936 8390 71947 47988 5454 5085 7488 2127 2135 2680 7075 3208 7119 17437 9864 4923 14837 13819 9728 11745 15385 10521 tryptophan 395 423 527 1136 956 774 1123 1194 1581 1641 661 2131 910 1221 954 1719 1264 2105 1049 1216 1240 928 931 708 3532 2417 1777 5046 1290 4966 5390 2327 1838 4488 1550 2064 1002 799 219 1699 1805 2008 1099 1844 1675 2045 9239 1317 1761 13605 1938 2638 20583 10255 1581 1858 1238 858 918 1139 3845 2199 2020 6079 5190 3956 8777 5033 3562 3794 5490 3192 trehalose 10067 10541 5990 1512 799 1150 9708 10089 10535 14478 3097 13911 11254 6718 4707 11852 10105 11062 14043 13213 7191 1629 1583 2966 6677 7038 6586 2014 5929 5060 4115 2419 4420 4545 5135 5129 12305 10381 1324 1127 2047 1064 6964 586 10588 11508 7785 11843 9124 8745 5559 8936 16143 13367 10820 15738 9866 508 1265 1407 7474 26359 7067 7563 6871 6820 6981 3458 9577 5060 4456 5154 trans-4-hydroxyproline 2408 3754 4669 5563 1364 4603 6244 5594 9689 8458 3191 11050 5972 5652 3112 8776 8395 9477 17274 13863 24246 1502 2084 1798 3004 2704 3449 23580 4835 3675 23197 21096 13518 33029 13440 19247 4982 4942 1678 1995 3490 1639 4031 4511 9567 14353 12502 6064 13388 30899 11987 4868 84275 41174 8255 10066 10299 1941 2359 3129 7051 3479 3082 12537 15463 11271 40379 26174 25786 53022 51107 32268 tocopherol alpha- 1332 1775 1894 1303 1153 1188 2727 3146 3250 3375 1315 2631 2443 2803 2862 3571 3953 3212 3195 2568 3038 1229 989 607 657 526 350 1732 863 708 3342 1966 2301 490 1730 2875 1561 1545 1478 1595 1167 1190 2190 328 2785 2625 5573 1892 4975 9030 4998 3481 17450 2835 1252 3653 3072 1162 1234 1218 2127 1192 446 3360 3410 1610 8016 4391 2874 9114 7139 3715 threonine 37971 34983 39308 28003 19358 21800 69126 62682 69722 98419 21312 104425 78786 74664 35585 86356 100382 91654 10745 10222 8594 25890 24921 22990 27545 15669 16540 23691 29131 22535 23653 14103 11962 23733 12392 11901 42525 45498 6516 26488 24033 25734 40785 43408 77347 91164 105258 86586 180804 104800 57304 200184 123075 158858 9723 15722 8487 24677 25473 23941 31258 27056 20003 33492 28415 19033 41467 27197 20863 27890 27738 15618 threonic acid 2556 1784 1960 1755 1092 1377 3115 3392 3558 3903 1019 2596 3434 2779 999 5798 5231 5267 6413 4561 5427 1127 1686 1571 1372 1645 1938 47830 21927 28910 49711 39261 37836 43912 44376 46490 2406 336 564 1442 947 1490 1312 501 4014 2992 4441 2772 6826 20937 3389 7969 36489 9170 6290 6594 5575 1056 1889 1529 1463 885 1684 61555 43389 38852 61971 53009 34027 63748 65322 44849 sucrose 417214 410985 458683 221238 174771 171636 522205 580328 613562 702418 265922 623368 652716 752821 497684 557118 359945 807499 760076 657578 759718 169348 175594 179948 490019 918457 829050 1179971 431368 608791 1233964 539759 609236 1466406 815864 941735 574479 512353 110867 122888 135535 129223 541259 743190 522519 721708 544460 554196 703253 820342 559068 746322 1536178 740654 735594 733263 635072 199693 198859 203153 660301 1181659 838894 1001681 696746 1039478 743299 1385095 1277323 961857 823497 621646 succinic acid 964 715 588 622 866 737 1392 867 1086 1295 1126 1801 1726 1629 945 3692 2474 3299 2752 1506 1907 616 698 2519 6001 6612 6535 8407 4874 7179 11062 7163 6662 13593 10535 12016 2113 623 198 893 768 602 1908 6113 1641 5228 15564 1627 6736 21142 3519 5727 43677 117399 2469 944 1416 662 723 728 4475 2769 4397 2055 7132 5454 12819 8297 4995 17674 13464 9474 stearic acid 184897 90587 113518 104552 113151 110972 73183 122470 103930 100643 107797 99910 78069 98156 93445 128360 106212 91975 119144 131202 129334 107939 100301 114990 83584 120880 110723 103771 150441 109276 125437 98493 135972 127644 152261 130913 119813 146990 99276 106183 134370 112285 104338 121703 121280 102470 177860 125811 93853 112749 104775 89833 108748 100941 118257 94702 103977 94851 100132 130332 151420 122540 120399 113270 117984 124794 106566 139312 110850 111380 80971 122144 spermidine 24196 20810 19925 5518 7723 6583 16505 24165 4515 23524 1611 18281 9998 16709 6264 14467 21618 12360 952 42734 59751 10336 8997 2814 31589 11909 8805 16780 14950 10635 9921 11689 10087 36274 4649 5735 20408 15687 1422 11325 4981 10908 2307 4316 20207 21674 6505 13195 18416 1985 2237 8787 3213 7331 35589 60518 42045 6518 11937 8410 21805 28626 15633 10766 17701 12561 2898 13939 10391 7520 6995 8224 serine 61195 51568 60804 36953 27241 34007 124076 116727 138697 188760 47379 221332 174166 172528 95596 214522 223081 240480 35449 24387 24974 31863 31595 50908 48533 24657 27727 58928 24601 14902 74181 39310 38672 92316 50538 55615 70534 63777 12071 25674 21962 22884 73859 79195 138049 173011 224376 142019 217975 226295 67440 216124 286888 122006 27218 20991 26595 26647 31197 34126 67295 46989 38273 93298 85649 56274 133686 81684 58696 140156 93664 69377 ribose-5-phosphate 357 369 426 180 120 161 1396 2171 2889 1072 413 1413 936 1185 719 987 1344 1413 304 345 578 183 155 194 378 249 370 456 478 429 458 282 429 317 266 395 1040 684 213 211 211 198 933 1701 1506 872 390 898 1365 1206 322 1059 2346 626 452 405 375 171 272 193 443 304 260 469 539 454 342 391 485 481 540 295 ribose 765 703 629 425 425 237 435 1460 2030 2006 606 2702 2037 2204 1230 2744 2918 2870 446 710 646 650 544 673 1792 1416 1332 2872 1784 1988 1877 2958 1701 4741 3494 2986 731 1083 206 935 734 751 1921 1768 2077 2425 5733 2566 4083 1717 2378 4801 9259 5844 794 1375 852 775 767 584 1125 1776 1473 2728 2220 1967 3590 3892 2644 1423 3304 3731 ribitol 397 334 414 428 353 216 881 1037 1049 1344 476 2202 1618 1150 633 2288 1623 2155 2163 1668 1530 329 680 426 2312 2968 2967 7006 3234 4321 2540 3508 542 5032 1357 3433 825 528 219 1091 409 695 957 959 1221 2265 3058 1511 857 1272 2881 3123 7578 51985 2019 2149 1700 348 383 466 2467 2184 2011 5227 2468 4254 4667 4733 3065 10733 4769 4802 raffinose 1450 1249 1428 373 366 460 1464 1566 2527 2602 1049 2302 1426 1826 1286 5155 5174 4469 2862 2618 1821 318 500 406 2732 3647 3114 7748 2248 2741 5246 1739 4147 11364 6325 5797 2541 1866 537 287 428 318 1501 2200 1831 3152 2349 1865 2127 6606 1568 2972 18127 2687 1098 2431 2143 342 308 604 4698 4431 3366 8665 6785 5309 19028 12078 10344 15321 17887 12517 pyruvic acid 54376 54106 49417 4744 2381 5216 390718 310727 238271 938314 169515 1098828 912541 564751 467591 980249 1256223 1400650 6424 11871 6545 3863 1925 4648 6554 1196 2208 16293 6433 2295 27518 14937 12873 41785 11525 17075 145250 70271 253 4351 8755 6238 234813 162458 279146 2459993 280268 620301 1316366 477965 280677 860652 357029 12081 6488 5496 12607 2370 3085 4606 9147 7079 1978 14279 14138 6551 14833 25227 28573 17813 22470 10764 pyrrole-2-carboxylic acid 519 1726 628 745 378 577 1537 528 1107 890 420 1880 469 439 333 1036 494 1617 5191 1178 587 158 366 276 7229 4867 14517 2684 12653 15878 976 1165 833 848 980 816 948 792 226 655 1108 451 500 547 1498 3481 719 840 2741 5213 450 1832 1559 2938 2129 1614 2024 387 549 883 22368 2791 7219 5858 1566 1938 645 2135 1380 965 982 574 pyrophosphate 14647 37224 17538 21224 4567 3363 39359 36221 17920 35952 5048 40976 13107 15676 24508 47987 32230 55795 6929 54080 33856 9437 7917 19445 59627 20649 28880 20453 12872 4055 29136 22317 10880 47353 33628 13370 35078 28344 21969 6527 13983 11734 10164 16944 37361 58457 38716 19883 48430 64183 14709 15470 94335 69153 37012 64198 43899 20980 10779 9794 30928 25798 26955 53816 32075 9947 27470 47327 25656 58406 26811 29595 putrescine 4534 4399 2674 257 532 320 5814 6164 2007 2141 786 5649 2624 4044 1697 2241 1967 2100 1134 29591 46447 726 650 420 3357 2241 2715 1369 812 667 544 1328 776 787 538 719 1285 5171 606 573 426 308 2175 1028 9583 2838 8047 3659 7453 2583 3352 1455 1123 6469 30662 97649 9511 440 290 540 1870 5874 4299 1292 1131 463 785 934 585 692 655 636 proline 54430 26836 23568 5414 17663 6031 22292 47394 94305 26316 3765 7216 13837 45373 1885 11304 22142 24199 96841 217169 546290 10253 34263 16022 248385 58090 3915 40843 250312 389644 9892 26858 17773 10853 4592 13198 6152 25965 1741 16834 1882 9068 41653 19863 157823 18509 398879 26683 202422 39301 131657 566943 57992 217100 379339 446556 292463 32406 14746 15084 159254 509517 508100 17338 6638 11959 108709 8232 10244 51079 17605 15133 phytol 5449 4715 4704 5895 4209 2069 6948 7620 8054 6465 3220 5085 5301 4610 4634 5190 6125 4487 7040 7255 9392 4358 5397 4022 77506 60197 61974 33436 19665 18477 20559 12735 11326 20017 15236 14147 5774 6229 5084 5813 4836 5655 6815 11604 7127 7490 47903 5413 8661 56690 9782 5107 37497 5944 7355 12637 8097 3669 3024 4769 67493 72654 67070 110552 199400 29048 42212 52222 15699 21939 42466 19653 phosphoethanolamine 680 560 731 1122 752 912 992 1221 864 1597 566 1330 1809 2006 1135 2454 2515 2563 1957 2136 1804 503 1020 1131 4455 4184 4120 7181 7114 4820 897 2836 1543 2972 2255 2555 1296 868 640 873 1302 1646 1178 1968 1440 2811 4622 1080 2307 17685 892 2364 7038 3578 2298 2445 2117 407 424 557 8062 1960 2510 12405 13916 8768 4566 8703 4818 7212 2630 2430 phosphate 1050679 1015828 816383 344574 355431 217258 979488 896124 913143 1213530 406949 1213831 1123658 930135 531131 1080011 1130510 736263 1238794 1179143 1004078 686926 501978 677641 1223771 1369687 1321243 1343549 1143850 1126716 1038156 1329133 1182089 1168411 1178698 1190767 948450 984625 269053 926201 1108404 903323 599544 999238 1027513 1359365 1329035 1059966 64001 645227 662014 1030793 1104735 912928 1042694 1367862 1004947 507382 580795 369682 1264217 1127690 1316241 1114422 1159143 1091534 887461 1175364 1133602 1282739 1194726 1204546 phenylalanine 2172 1937 1932 791 1052 985 3955 4970 5098 7920 1880 8879 6160 7223 3789 8021 8636 7666 2788 2588 2513 1036 978 2361 3330 1868 1885 3706 1337 1686 4290 2048 1743 5376 2245 2356 3136 2165 664 1519 1279 1639 2990 3410 5931 8342 10598 6686 11457 15058 2598 14987 30518 24269 2965 2807 2994 947 1144 954 2659 2785 3031 6039 3254 2969 8730 4874 3459 5701 5626 4253 pentitol 147 167 211 168 97 113 854 337 412 943 358 1299 1052 823 572 968 345 1438 263 286 279 118 126 131 2302 1913 2062 2571 1850 2078 2643 2417 2014 2967 2935 3104 392 159 256 318 381 367 488 798 1086 2024 1825 200 2164 2831 1172 2286 3361 864 245 298 390 65 230 117 2256 2143 2271 2583 2504 2426 2888 3426 3031 4516 4124 2764 pelargonic acid 9850 20295 13476 12539 16916 11601 13629 10568 18296 17288 13715 25429 16327 12626 18601 21980 15306 23517 11952 14200 5744 7994 13358 4582 24043 27656 21881 27400 27958 32653 20663 20646 25189 26174 25486 19992 13041 14914 13723 7642 6148 18166 12709 18268 16456 23727 14862 10191 28854 11554 15415 14228 12696 14568 11409 15501 16622 10833 12476 12344 21712 19879 22595 20459 24076 23523 21409 9724 27944 27491 22568 21157 palmitic acid 24516 15429 22000 19672 16962 23160 14818 24547 23084 19586 19891 18596 15175 18494 18466 16822 21015 17553 17306 22676 22920 19851 19948 22126 23595 33503 28848 23833 30079 25116 26663 20556 27054 26851 25442 22396 17391 23746 17930 20085 19607 20883 20492 25672 20714 17403 31313 20083 18218 22506 22105 16149 24400 22017 17062 19058 16340 17008 19586 25058 29140 34368 32046 21981 23898 26316 24837 23913 22283 23734 17812 21963 oxoproline 58760 108088 55977 64380 37917 55562 184050 162692 206280 250054 85204 318600 159966 150383 78422 242411 172970 267933 536790 243606 206932 28024 48274 60134 76749 72243 67006 98037 71432 69109 78656 64391 55923 81896 82455 65265 134160 141205 14571 49243 64260 50231 104314 108765 233484 411251 120726 178387 371516 264068 153658 346732 231691 1274423 221848 301431 293773 48962 40000 72381 165706 76049 69171 144819 85647 92283 60993 126698 124486 121405 56118 69175 oxalic acid 328 599 287 238 195 185 611 393 455 313 716 646 432 436 516 1032 320 865 504 349 279 245 238 269 549 711 798 1075 406 809 737 754 535 738 669 1513 311 416 978 368 347 427 841 612 581 1017 558 395 999 2066 501 1423 667 802 559 472 697 274 437 140 758 321 565 928 406 235 2100 822 842 2365 839 826 orotic acid 733 763 461 103 106 57 1000 792 1001 1329 470 1040 1296 827 585 1421 1322 1240 157 210 143 170 113 95 366 423 342 204 328 266 201 314 186 150 124 181 753 463 135 140 206 134 496 1002 775 845 2001 1281 4079 1453 1397 2543 540 2786 139 175 171 98 88 78 523 406 497 133 226 267 164 196 186 76 188 140 ornithine 4908 4684 2803 629 934 804 12564 12980 11483 10918 2473 19100 6070 7850 3408 1563 6333 6660 23334 48413 59310 1085 2563 8328 5560 4252 3488 6239 2276 5259 7869 2076 2526 8950 1571 2001 2332 9245 1305 2484 1380 1317 14856 5742 29000 18956 39497 14965 20440 48854 27371 13201 2129 72108 82662 76263 47304 1314 932 1508 5925 8112 5268 16083 6275 3328 19594 11056 7091 6436 8459 4632 oleic acid 281 275 194 274 404 421 212 199 237 258 267 418 303 261 178 316 330 269 280 319 299 278 157 168 1860 2007 1398 742 581 413 756 581 495 746 84 617 245 305 188 247 424 264 292 544 357 343 375 320 233 659 318 279 1251 379 243 254 353 196 174 211 1553 1247 1821 1145 1247 549 1254 385 315 950 591 878 oleamide NIST 472 501 590 289 359 228 526 555 735 2116 6047 12509 944 931 1457 2379 1115 1315 556 907 1495 227 198 690 1875 711 610 872 2648 585 984 1008 644 878 1090 1140 500 552 176 284 398 276 656 434 994 1053 1061 1044 1477 982 829 1663 1600 1047 883 399 859 477 224 236 1226 932 655 3714 1419 4029 890 829 1102 1303 1172 1067 norvaline 2792 3170 1408 649 1593 939 3349 5266 13312 9269 2684 4840 5878 17905 4626 6066 9170 3735 448 606 1290 793 2053 1092 1307 641 480 3535 477 894 250 3460 3183 815 3173 821 1014 2856 727 1342 665 1122 6471 2096 16510 1470 8958 8604 36080 2787 21320 63499 1493 4830 614 803 841 1477 1117 1041 796 1019 985 3246 3014 3383 620 295 280 2945 3440 2811 N-methylalanine 13427 13842 5045 4898 7416 3812 15759 15419 44892 36286 8171 28640 25634 63933 18056 34505 41453 58851 2894 3769 5636 3297 5118 3280 5590 4617 2126 4687 3988 6428 2900 3339 2228 3177 2726 1945 5012 10221 4583 5358 3172 5092 22012 9267 45509 22682 25005 31355 106799 7615 71266 178059 7675 38210 4380 5854 7598 4544 4127 5113 5269 5773 6414 3755 3433 2738 3836 2758 2852 2686 3496 2821 N-acetylmannosamine 1903 1881 1843 912 767 630 1727 1650 1808 2383 125 1748 1897 1697 989 1833 1713 2068 312 2123 2029 1488 1093 885 563 1701 2282 548 1162 630 1081 1986 1480 645 2111 2036 1867 1781 257 749 717 1865 999 1773 1770 2076 2200 2189 2595 1389 1051 3201 2584 1094 2380 2731 1195 1318 382 1056 1753 1831 2156 1573 2267 1895 1199 964 1581 3789 1509 1174 n-acetylglutamate 273 581 365 411 189 249 705 1522 780 668 1046 772 755 338 529 933 1026 1118 4809 1624 1651 292 293 205 812 829 505 894 869 469 466 948 575 826 700 404 2075 607 295 331 300 208 796 555 1283 1833 390 918 1276 522 544 3592 1013 3103 1027 1172 2563 221 199 350 929 486 595 517 386 393 462 498 421 707 406 759 n-acetyl-d-hexosamine 1974 2514 2226 502 494 415 1078 2720 2238 2392 334 2881 2341 2901 1666 1842 2621 3602 2332 2153 926 1323 749 1376 4226 3992 4736 3390 3566 2495 6952 6922 6451 11278 9633 11312 914 1216 616 1944 2055 1482 2138 4142 2325 2490 9390 1960 7884 12400 3159 1948 16271 11031 1804 3340 2151 711 866 583 2381 3829 2007 7885 2715 5448 9924 11393 8606 11582 15521 9805 myristic acid 980 686 761 652 695 747 870 326 441 919 785 974 655 696 653 552 978 216 565 310 433 766 753 533 1447 1004 1544 1639 948 1479 1379 1145 1064 1232 315 1086 74 824 762 855 824 631 405 997 1127 464 2039 604 715 1626 462 823 1540 622 840 998 741 646 412 951 1805 1276 1628 922 189 1061 563 521 805 1424 1498 1497 myo-inositol 1257 1169 1885 5084 4100 4770 2424 4014 4720 5106 1385 5758 5141 4548 3058 5992 6301 7951 5575 5498 7274 4284 4626 6419 26050 21906 22462 47202 28532 25936 43926 30137 27269 53145 37025 45350 3093 2781 722 4376 3585 5307 3574 9121 4480 10006 32593 4583 8167 58086 3768 8781 78261 14758 5292 6631 5088 4131 5215 4672 24706 20603 22933 47050 48523 31961 61717 50431 43513 81730 60505 50736 methylhexose nist 705 649 734 782 669 1433 877 1492 1850 729 290 1209 514 817 506 691 1213 1057 1065 1119 1311 658 527 601 2113 1512 1420 3095 1317 1189 4238 2692 1876 4616 2621 2514 1202 868 316 460 371 370 1514 1949 2334 1574 2666 765 1455 6299 841 1852 6126 1569 1615 1129 1215 554 602 698 3997 3346 1919 4613 3123 2211 5974 4079 3147 7709 5478 7085 methyl O-D-galactopyranoside 4644 774 3333 668 710 911 1266 1672 1483 1399 497 1406 3820 1222 765 1033 1144 1114 1746 1992 2692 5816 7862 11469 1895 1507 1560 2344 1501 1071 3046 2267 2074 3448 1732 2868 1364 1029 355 4096 2641 2508 2509 1863 1405 1754 2952 1303 2158 4215 604 2707 6063 3798 2884 2466 1851 5796 5710 1030 2570 2388 1680 3479 1999 2504 4880 3439 2173 3625 4312 7083 methionine sulfoxide 629 687 409 667 815 842 1314 842 1444 2572 986 3037 3933 3097 2244 1735 5217 7347 701 481 406 630 577 564 1261 1541 1731 2517 1425 2007 1078 765 1200 941 997 678 1407 539 354 604 638 681 926 597 1330 3511 2166 2230 3096 2774 1417 4118 3266 1681 511 675 638 526 745 979 1184 937 1446 2078 3024 1175 1505 1226 986 1417 987 935 methionine 662 606 166 179 525 269 1251 1060 1734 2850 680 1543 1930 4417 794 928 1649 5423 160 525 582 577 1034 630 266 212 81 324 156 93 210 297 134 606 212 523 227 273 129 1101 366 654 2120 300 1078 2771 1836 3911 10233 2574 1251 6667 5755 1461 448 661 371 570 568 574 121 205 356 474 195 160 1028 592 504 1167 1233 749 methanolphosphate 8770 8457 8799 10138 6641 11126 21272 23363 23508 25459 7348 36266 23253 25893 17899 22363 28901 31243 13389 14907 19235 8925 8946 7782 62169 34214 32927 28944 14803 17592 31775 21853 20541 28888 18814 20835 7977 9423 2636 8009 7246 7583 11046 22560 30959 47478 38809 25714 44554 70455 16837 40230 76166 36261 14957 17109 16701 8686 9471 9257 54334 61432 36822 48828 48002 23771 46077 33663 21448 36758 37228 21847 maltotriose 348 318 429 298 335 253 933 922 1174 434 171 698 610 513 233 366 384 417 1111 620 946 282 274 654 596 426 489 1414 471 574 1657 1240 1321 1547 1296 861 550 524 233 231 263 235 604 863 959 695 853 470 456 1497 427 1329 2731 1378 1137 897 855 169 276 411 1049 556 488 2184 244 1119 1539 1249 1600 870 1116 786 maltose 9844 9007 7960 2160 1632 1661 9279 10660 10441 11737 3874 11758 6892 7620 4470 8684 9128 6953 15548 15850 17499 3716 3413 14261 11096 12587 14635 22658 12373 12245 25646 17001 20793 28065 26639 23281 12932 10784 3137 4958 7702 5493 7001 22801 11418 14124 41531 10091 15777 40516 6563 19928 77240 62058 14166 13344 10048 4317 3871 3190 13055 11099 11826 32385 18462 22650 30888 26173 11243 5792 28636 17147 malic acid 11865 12915 12527 3643 4272 4241 17905 14964 22666 28306 8429 35423 27104 25002 15543 36434 37609 43511 21668 21030 20747 5910 4380 8282 16555 14889 15279 48814 17398 18312 59339 42902 34208 78670 54605 57873 19351 15888 4439 4338 5142 5320 16167 31826 25177 40396 55194 30713 53866 88049 12933 65798 139837 27475 21030 22828 19390 6780 6624 5739 14754 13541 11065 60802 42758 34350 79070 58968 47313 90562 82606 57052 lyxitol 397 356 493 221 229 557 376 364 280 889 476 1156 1947 1120 585 4353 4478 1998 2163 331 1530 258 469 2726 1033 1067 934 761 1342 1374 1746 1552 3042 1379 1638 1832 825 276 195 1030 461 449 436 795 580 2589 2166 1387 2041 3731 955 9489 5060 733 430 405 300 404 208 334 2969 1008 1032 1806 1145 1381 677 1144 1798 2448 1035 4086 lysine 20367 22110 22568 25531 22209 23091 94746 91710 108000 157934 46915 222275 180916 201397 139816 295332 316001 388536 6123 13252 17010 19878 20321 18980 26465 11032 17433 13605 13003 12929 11725 6456 5578 13011 6480 4753 24277 36097 9777 23266 19064 23218 108758 50911 138406 173302 90171 150119 202036 92303 126331 237703 114363 141250 13784 16831 15082 16689 12751 22130 31499 22257 20529 19123 23318 4330 16685 17912 11236 19364 16264 10684 linoleic acid 343 444 516 317 357 411 479 681 418 332 309 547 691 517 479 375 365 372 639 382 1022 332 481 243 3679 2251 2712 795 743 599 885 673 666 677 496 377 307 620 390 403 499 367 742 783 729 523 731 491 620 1252 545 599 1566 457 484 842 568 306 382 374 2460 1758 2682 947 474 855 1505 909 768 699 924 882 leucine 3764 3328 2408 2108 5205 2810 3124 3852 5367 1224 1900 404 3940 4883 1982 3793 3693 4650 5397 7117 14306 3886 8431 7120 4326 2508 2097 4135 3226 4510 6015 3061 4105 7421 3379 3343 2413 3703 1145 7502 4358 6530 5202 4754 8545 6114 3093 4753 3472 12601 3684 10738 34292 11959 8513 3345 7963 5305 4310 3950 6522 8921 2711 3971 4658 4183 24471 3239 6499 715 7458 4362 lauric acid 8913 8482 4850 5743 16360 8212 4379 3222 3484 11692 5780 15735 3999 6042 12818 6959 2535 3816 10365 12477 8294 7351 10594 7613 6137 6514 7699 31554 15689 12306 10722 9473 22284 14725 2615 7783 6860 3934 8395 18368 1586 2652 9721 1416 19788 24711 4620 7321 11521 4994 7935 17124 6303 17073 5547 9655 3195 8733 14959 4371 9057 13305 11551 3587 19086 16313 15277 2996 5515 13454 17043 14928 lactose 679 418 369 523 524 513 386 402 617 628 410 1323 689 1004 390 1896 1570 1103 1050 688 1346 372 411 458 1488 865 979 4067 1507 1400 1976 2236 1424 5444 4155 4198 734 541 306 348 440 443 1194 1017 841 789 1667 703 679 1783 817 1251 6063 3781 1318 1381 765 761 560 441 2643 2499 1366 2370 3237 956 5592 5068 4898 5079 6297 3837 lactic acid 8076 4669 5586 5783 4045 6289 7514 9615 9212 9821 3446 12200 6984 6675 6267 7511 10876 11432 12548 15010 16669 3658 3989 58171 23543 12366 20122 89945 32123 43445 195979 70236 69360 424333 114905 156231 7208 7268 2770 6337 4668 731 5600 170663 8941 11051 538130 11358 4091 630779 32648 19679 896960 319708 19221 28289 17523 7145 3749 5043 37069 37932 21739 157099 104224 54524 304628 263117 147495 477095 499369 252286 isothreonic acid 145 159 175 147 114 138 186 253 450 421 230 669 575 693 315 483 716 666 335 193 297 102 149 316 462 542 424 890 666 843 885 1061 823 1321 898 1381 230 340 70 310 340 224 452 783 465 750 1517 591 1020 1879 712 972 2537 3540 299 333 313 165 158 183 546 684 577 1021 885 771 832 1306 934 1485 1499 1270 isoribose 130 166 205 376 159 127 206 166 248 454 165 304 404 404 192 412 375 432 264 244 205 152 124 261 2001 1454 1341 4096 489 2075 1512 1920 2380 3304 2970 3409 231 120 236 106 142 151 260 510 282 752 3162 340 1313 2724 411 441 4671 1332 368 253 317 140 186 97 1138 1651 1376 1332 2808 2143 2458 2550 2038 27256 3119 2980 isomaltose 2238 1711 1420 694 774 609 1779 1124 2576 2806 145 2684 2185 1253 687 2485 2269 2282 2030 2709 1205 1366 1079 1831 3514 2415 3596 4307 3129 1878 2203 1931 2942 3117 2854 3693 2414 1361 720 2076 2170 763 1632 589 1332 3013 2140 312 3211 2911 1780 2046 2527 2416 295 2003 1159 971 1087 995 3216 3261 3653 3086 2603 2962 2326 2379 3478 2662 3359 2759 isoleucine 8103 7263 7719 6646 7449 6206 14416 14424 16637 21893 5331 26240 19640 17467 8239 20470 24534 18892 5328 5759 7979 6828 9170 10034 10149 6246 6051 17148 15604 14274 10632 6634 5952 11717 5946 6156 8308 6357 2779 7831 6809 9961 8807 8899 19969 15967 37855 18878 44602 37284 21984 61709 74566 55562 6546 7621 6687 8934 7803 7529 11092 12088 10008 17856 14969 15909 31693 12246 8839 21461 11911 9493 isocitric acid 103 155 212 205 315 248 277 188 298 236 130 295 194 210 133 346 349 402 310 339 267 311 318 290 1104 1564 1229 1904 1713 2114 5758 1586 1942 1856 3589 3858 230 185 79 221 356 211 361 231 215 423 3152 268 252 4968 231 358 4789 378 462 538 542 311 476 352 2078 1889 1632 5677 3124 2087 8261 3694 3610 26638 7207 5684 inulotriose 700 578 648 226 218 193 1213 873 1666 1385 730 2048 1685 1618 1238 2474 2670 1772 1402 1077 1557 165 261 257 2208 1366 1643 3437 1077 1050 3799 1878 2058 5649 3667 4793 1205 975 329 172 258 162 1220 1321 1444 1886 1960 1075 1056 1743 951 2286 7304 1829 1260 1339 1587 170 229 261 2598 1864 1761 2994 2103 2400 8593 6107 5495 8756 5592 3790 inositol-4-monophosphate 260 290 327 239 317 271 475 435 397 737 328 551 541 579 334 587 692 744 382 512 699 292 279 158 1024 1636 1125 1673 678 1122 424 1332 1401 652 534 1433 531 351 197 222 244 254 614 834 505 849 300 542 734 701 231 655 1211 412 801 981 660 184 229 281 1509 1479 1728 1462 1687 927 1231 1186 305 655 1112 1386 hydroxylamine 194358 280835 246474 295895 273077 298794 309210 380342 308511 343193 322623 349611 317893 314101 298541 343785 280951 352485 333330 303501 178780 201731 226304 283503 1241 4127 1981 5203 3356 3217 2208 11130 4701 133552 123387 192046 324213 397102 336365 346539 285369 335572 339191 258295 331735 293602 137279 303354 356362 213033 280368 229979 206954 314901 287132 325794 283432 271746 266861 323268 8182 2607 1214 4026 2383 2374 13111 21464 40877 109086 87203 79195 hydroxycarbamate NIST 6377 10431 2506 12432 10694 13613 8929 9583 12026 9926 9573 9842 6576 8907 9208 8460 7932 10231 6364 3334 5971 8014 12485 7999 392 511 253 592 174 376 559 809 601 11772 8851 15527 5321 10319 14129 13944 10973 13280 13041 12242 12967 9852 9776 8339 12116 14669 14248 11640 19187 12224 4691 9967 9432 10967 10319 11392 634 339 312 552 261 488 1556 1880 1188 2049 9300 6642 homoserine minor 1662 1718 2335 503 716 366 7687 6403 8427 13279 3236 20652 11461 10440 6805 15971 15716 14300 3709 393 3228 566 759 676 992 923 1687 685 507 780 876 356 870 899 648 487 3247 1814 1691 825 743 687 989 2743 5521 10224 2934 8774 7922 997 2788 15043 654 3619 2282 1795 1696 1167 744 419 1189 673 609 477 984 333 521 749 1068 530 514 359 homoserine 1661 2379 617 240 172 128 3088 3938 4956 5814 1552 3567 3750 7568 1920 1829 3164 9835 872 1694 1217 106 148 113 528 411 148 396 131 112 139 304 96 380 266 380 816 1845 281 146 165 114 5845 1135 7514 6645 1341 5968 15522 561 3114 5937 297 1578 1800 2661 1059 137 122 167 212 491 518 375 374 107 213 296 463 549 290 274 hexose-6-phosphate 311 143 271 488 272 270 361 308 426 365 102 164 124 179 164 296 318 308 761 680 363 420 500 559 689 684 629 774 999 799 723 611 764 1139 1173 809 239 296 91 321 325 397 187 560 330 361 1794 277 290 3505 180 463 8268 1091 691 803 936 445 494 571 728 640 645 1347 1343 935 1201 846 923 961 1821 902 hexose 1935 1550 2189 880 1393 728 2362 2931 2638 1724 362 279 1837 2130 907 1953 2529 2041 2083 2597 2215 2030 2558 3123 429 408 597 735 451 855 1310 1141 904 707 1172 1181 2057 2429 167 1671 475 1884 1896 1691 2184 1585 1310 1516 485 1278 1277 2944 1172 3534 2006 3089 1370 2396 2920 1838 477 529 582 910 822 674 937 857 1720 1112 1195 748 hexadecane 1885 1945 978 1075 1968 1345 4252 2913 2043 4039 5600 4366 5318 4047 4741 4432 3588 3894 1832 2068 16129 2416 2105 4044 1849 3090 3068 6297 4847 6837 3760 3281 5581 4947 4851 4153 1359 1142 1442 3400 2797 5623 4181 3206 5215 3484 6281 3307 7097 5794 4667 4208 9640 17026 2681 3760 3027 1806 2593 2770 4163 5243 6189 7358 3969 4194 5008 5169 5890 8371 4937 4123 guanosine 155 92 114 181 163 166 139 89 195 306 153 310 233 261 192 424 437 549 104 196 76 166 138 179 513 427 476 1120 749 811 700 1039 705 1639 1072 1009 315 97 147 358 492 399 193 218 504 274 831 416 343 786 209 312 817 527 147 155 192 142 160 159 498 335 478 1046 1017 760 1156 1593 393 1433 902 1173 glycolic acid 2109 1439 1828 2381 1094 1623 2451 2817 2462 3011 1564 2172 1492 2068 1048 1448 1600 3282 41446 44678 14603 327 1209 4422 6992 6661 5419 14491 10122 13551 10322 36668 26177 15063 33609 29959 2809 2839 1644 1176 1008 2366 2567 2706 2108 3991 3123 2525 3619 2771 2273 3691 12087 4474 49270 48158 42151 1677 1420 1203 9609 3936 5330 12150 9190 12356 7760 20285 15870 10848 20985 15828 glycine 1904 1483 1283 719 944 1097 2508 3016 1717 4102 1094 4481 3008 2307 1719 2484 3921 4113 4571 4546 5075 1476 1693 26830 4258 2307 2482 5639 4141 4163 3405 1095 1800 4617 2754 3567 1635 1780 681 1158 592 1154 2718 2227 3893 4822 6857 3565 7003 15454 5797 6653 19700 12735 6370 6239 2989 1911 1273 1019 3315 3623 3937 8074 8610 6076 9442 5957 4757 10042 5222 3753 glycerol-alpha-phosphate 2553 2048 2749 3091 1801 2857 3197 3263 3202 5187 2246 5948 3875 5473 3533 6144 8287 11181 533 3893 2142 2291 2969 2464 25625 9441 11258 45591 19538 20549 24846 23355 21964 6726 13923 15957 1657 2488 1243 2677 2194 3334 2320 3449 4077 7896 16288 4497 8993 33113 5704 15998 50941 14767 2135 3715 3024 285 3644 3288 19616 24259 17058 25254 59740 24624 20999 31115 18637 35956 24203 12834 glycerol-3-galactoside 1232 1178 1299 1399 1415 1271 1857 2190 1915 1742 852 2067 1708 2339 1006 2121 2116 2273 2111 2995 2688 1240 1151 1693 2770 3406 2462 18425 10299 10432 12835 20910 16782 16799 22511 23963 3146 3059 1196 2751 3007 2538 2947 3728 2962 2882 3972 3178 4430 7994 2213 4766 9896 8614 2430 1971 1829 924 1078 1328 2803 2771 3100 12265 18010 7510 14617 21110 17602 22147 24179 19386 glyceric acid 502 634 482 354 530 402 758 857 836 1086 564 1642 933 1077 900 1049 1195 1291 1302 1416 784 529 293 3746 2746 3169 1346 5801 3317 5225 5544 8089 5727 8773 9213 10067 481 540 313 588 674 617 1351 1000 1080 1592 2547 1053 2172 3535 1175 1248 9694 6197 1109 2383 1185 536 378 425 4070 2350 2802 9344 6503 5679 7192 8133 6383 11855 11044 8228 glutamine 78445 96691 75184 11539 17056 9835 278283 160617 121212 117075 27045 451687 249225 261169 123790 234968 281790 282242 21544 68563 157000 4731 12607 11687 22799 28720 14631 37737 25419 34302 12967 8790 7735 11400 6911 7887 17137 159064 16658 17965 6797 14420 148168 59170 302600 92129 183449 385662 645080 79486 186036 710147 85372 623146 138484 322885 56393 13281 9507 16846 14371 48158 27906 18889 25735 18585 14678 13888 12399 14410 14108 8850 glucose-6-phosphate 1086 1292 1196 1142 755 977 2420 4040 4154 2578 599 2388 1848 2075 1180 3425 3469 6166 5357 4535 5427 1481 927 1467 2855 646 3165 5368 3930 3309 4664 2847 4696 5960 5602 5051 2650 711 404 1274 1277 285 2003 3672 3666 5303 6286 1619 2704 13907 2263 8207 29551 4204 4015 2301 4994 1318 1884 1786 4706 526 3135 5873 7855 4189 6354 4569 2427 3621 6514 2517 glucose-1-phosphate 6052 2237 2070 1453 2236 1067 2503 4608 4862 5713 2862 4307 3504 3350 2442 6059 4859 3892 5861 5369 4609 5562 5133 2906 4369 6708 7338 5299 5334 2880 2188 3346 4495 2521 4219 2792 5168 1107 1415 2523 6443 2241 2680 4029 3952 5340 907 3373 3832 7332 4356 6181 5236 9492 4151 5512 4488 5897 7035 3358 3444 4363 5653 6123 2017 5750 4127 4470 6307 4480 2130 5190 glucose 5150910 4962295 4783142 2723482 3032447 1629850 4762084 5443634 5458984 6114421 798691 5246895 5391713 4736777 3301391 5036039 5220297 4999216 4882536 5939454 5222630 858201 3588986 5284904 5445925 5648700 5299939 5058374 5536831 4662240 2740914 6098765 4345744 556879 3902027 3931669 5562698 5136345 2447405 5502500 5552172 5338753 4115851 5253229 5250346 5294621 5758605 5610768 5754560 5133624 4098350 5312459 2555538 2566329 5524083 6407776 5506690 3588712 4097407 2886636 4889083 5233196 6066939 4362321 4932976 4389804 766080 4416249 3822452 10958 862476 4033386 gluconic acid 441 493 542 454 1033 528 482 492 542 698 354 524 781 539 393 1234 801 868 1007 1388 1026 889 875 1072 894 1164 1724 4300 2758 2786 2120 3594 2760 3312 3314 3901 618 702 142 1912 835 1239 589 1611 596 710 4079 724 1136 4346 679 825 1985 58225 1718 1606 1771 1089 1240 891 167 1728 1590 3090 2942 3457 2881 4310 3016 445 4469 4373 glucoheptulose 665 859 562 842 711 688 1264 1223 1428 2026 929 468 2973 3164 1619 2208 1402 3554 744 1104 657 827 723 716 2189 2231 2062 2549 2392 2046 2308 1837 1897 1933 1261 3373 1356 1241 397 1042 965 1010 1375 1118 2200 1882 2179 2270 3073 3284 948 3528 5095 4565 1115 1256 775 913 1041 989 2268 1181 2003 2441 2644 2254 3043 2951 2229 3968 3853 3845 galactonic acid 482 373 561 402 342 297 623 569 660 949 475 1082 1051 1055 792 1516 1614 1942 936 956 796 868 704 559 1014 1037 1056 2353 1619 1792 1830 2219 2094 2300 2263 2679 602 618 256 1954 546 1448 476 4223 697 1087 1589 882 1566 1847 1094 1774 2600 50086 1575 880 1602 930 1096 752 1930 1243 1144 1830 1840 1400 1957 2576 2213 2794 764 3081 galactinol 2059 2452 3066 2629 2123 1819 4431 3605 4979 5848 2206 6548 6469 6981 4620 8402 12253 10808 7573 2487 10137 1827 2239 1992 6895 5586 6134 23002 9792 8492 13452 13554 10327 18278 17190 16154 4723 4297 1491 1796 2712 1465 6634 4313 4791 8274 8068 5247 10531 30961 6859 16840 28887 12107 6296 8088 8377 1889 2333 2112 5186 4216 3327 18398 21765 16578 29322 27677 20274 27255 27608 18562 fumaric acid 12148 10404 11903 3795 4296 3485 17563 17211 22200 28956 7005 33450 26030 25130 15635 31792 32684 37360 25040 22787 22654 4196 4904 4814 20078 14322 16073 44734 19325 19855 47586 40088 33852 56933 44247 47155 16884 14576 3987 2629 3615 2538 21241 33135 26044 60942 74778 32631 78055 92015 26329 64048 122226 33553 23094 23441 21715 4072 4529 4213 15884 11587 13657 51616 40107 33212 56676 48002 40150 64131 58267 44617 fructose-6-phosphate 366 327 258 591 413 315 537 971 910 539 172 350 384 353 196 424 490 688 847 1429 1025 402 559 512 1905 1805 2005 2987 1327 1744 1654 1829 1631 1964 343 2810 783 762 217 415 529 473 482 1215 1035 854 2594 507 839 4814 662 1310 13252 1169 1017 1269 1476 524 661 802 1918 1701 1507 2514 3926 2055 2685 2073 2416 1836 2336 1929 fructose 1184 1410 1506 875 742 600 1615 1633 1483 1701 673 2003 1678 1996 982 2520 2362 2593 1813 1822 1397 714 1202 6145 6016 5540 11363 11285 4353 6058 14866 9894 9592 18278 15814 14409 1219 1444 423 918 526 1012 1066 1677 1796 1728 3323 1537 2599 4199 1237 3186 7857 3766 1640 2804 1957 1223 980 1076 5917 5292 3798 10707 8938 5777 15216 16772 14894 9442 18501 11308 ethanolamine 26352 9484 10300 23445 21432 22969 53463 74333 64626 30189 4377 7003 41616 57523 20400 46981 29277 34025 20967 21933 21539 11963 26770 25345 36495 24448 33246 134358 54750 52884 153815 93148 89543 219144 64663 113227 12852 24517 4029 21862 14530 16677 15843 13821 75834 10791 25763 23913 67381 238406 21038 39355 256680 24341 24460 41482 36437 29601 25332 30631 25201 22948 30643 101980 86689 69095 287059 165950 129150 251699 145343 200752 erythronic acid lactone 154 210 159 193 139 161 209 153 261 227 102 412 270 235 189 203 169 357 250 287 218 124 215 142 2594 2158 2324 4070 1631 2051 3139 1090 2631 1752 1776 2553 174 224 134 110 187 231 290 1262 393 584 3512 244 435 792 152 373 1127 331 487 479 329 195 212 206 2360 2015 1201 5552 848 2853 4388 3057 1470 4354 3310 2538 erythritol 341 262 326 149 149 138 387 648 612 1278 216 1197 847 874 736 1536 1242 1867 251 300 279 138 253 707 1659 1728 1582 3551 1952 2617 2625 2763 2078 4107 3634 3438 858 610 270 522 603 475 689 1513 954 1780 1320 1122 2351 3665 950 2638 7990 5609 214 383 271 198 219 134 1695 1282 1857 1696 2326 2317 3456 2880 2625 6031 4010 3382 ergosterol 956 589 997 457 559 376 1015 1284 1385 1620 779 765 923 1205 849 865 1267 828 1127 2309 1385 381 543 400 297 187 114 866 286 243 1694 1349 1433 1820 1053 1258 858 866 621 332 345 457 1121 1553 1319 1086 3297 1040 699 4460 769 1766 8116 1069 1790 945 854 559 562 426 652 1119 356 804 1553 1044 3750 1823 1583 3360 1873 1050 diglycerol 7124 7221 7473 5539 4782 4828 11077 12362 11636 14981 3985 11471 12996 16635 7550 18272 20045 20047 5349 13380 14298 5251 5664 5050 27343 12045 19814 50362 3106 30167 45472 30396 27087 37024 22245 23863 7857 7593 1845 4023 3789 5578 5607 4677 12011 11799 21409 10935 26083 53317 13393 33319 77023 25608 1902 14154 13361 5093 6098 6175 22712 23510 17708 33178 59396 29347 35867 39996 35133 54517 33208 27372 dehydroascorbic acid 2610 2518 2430 898 691 917 3637 3809 4173 9201 1136 7193 5034 5274 2128 3457 10528 8590 8023 2869 1802 1916 2188 2579 68085 42555 39350 6828 1191 192178 9005 208675 1696 7126 4865 4869 6576 2328 112080 2141 2347 228713 3466 30636 4382 13692 136460 5972 9582 16801 4004 11998 26851 6644 3282 12078 4088 2085 2098 1586 103145 83825 68214 9411 2887 3701 8488 8147 3410 15939 11785 12104 citrulline 605 723 362 611 464 503 498 1682 1704 1453 878 2544 2584 2727 2078 6309 2830 4895 351 309 743 485 864 860 3056 2406 2328 3114 1707 2128 3927 2435 2109 4685 2677 3816 362 1146 284 1159 728 803 1996 1443 1754 2392 3908 950 4488 831 2208 6664 8673 7709 935 1135 779 769 635 1089 3466 1900 2551 3765 4050 2115 5938 3929 3165 6869 5460 1966 citric acid 1987 2863 1844 3758 3434 3596 761 1380 1367 2977 737 2841 5022 5922 2723 14990 13775 14484 5115 13736 16647 3344 4116 3910 7204 13711 11607 94042 25743 26634 149344 62451 64872 235460 108003 108715 1785 2093 362 1753 1479 1477 2956 1958 2211 2781 43592 2396 4402 128412 4062 3883 193206 30972 17951 22454 18437 4334 4977 3595 17028 24704 9459 169068 83483 53613 271460 160663 133928 364917 224482 196706 citramalic acid 2009 2002 1916 254 195 238 5646 4878 6084 13140 3829 14450 15853 14082 9674 21411 20410 24175 509 588 728 209 246 595 589 582 610 1171 859 1097 1155 1149 790 1119 894 1151 2373 1892 731 138 176 284 3937 2251 5901 13153 6369 10480 20836 5788 9902 22235 6431 16842 544 523 865 228 265 335 644 657 647 1366 1154 907 1335 1032 994 1325 1307 1143 capric acid 981 687 1164 717 1454 1412 874 794 1076 1190 1008 1246 835 984 1505 1265 972 815 1329 1327 1401 931 1352 1096 677 1495 1318 2058 1525 1644 1161 1142 1421 1095 561 1223 1035 1107 1509 1515 461 648 1324 1383 1494 1339 866 699 1261 603 1185 1288 877 1413 1111 1437 803 491 1379 970 1163 788 1303 527 1355 1569 1546 518 983 1534 1145 1557 beta-alanine 1340 1144 1431 999 843 544 845 637 735 530 209 724 485 621 376 734 566 935 288 299 314 751 588 680 2707 1122 1925 5340 3865 4011 1236 1429 953 1805 738 1208 804 1177 333 1026 883 663 494 1684 786 783 3534 646 3894 10146 896 2323 9298 4513 278 322 229 608 401 1200 3008 1972 1715 4209 3937 2684 2491 2549 688 2134 1443 244 benzoic acid 13288 10460 11359 16192 14401 12969 13248 14029 13297 14993 11203 14082 11053 13465 9996 15108 12810 11626 13475 10539 7702 11911 12179 12538 14482 10935 13338 14738 14424 14750 10577 14470 15347 14665 15860 13131 15448 13374 13442 13120 15988 15161 9108 12417 15442 16518 13383 12941 16440 15568 13292 16429 18389 15594 14930 14796 14338 13608 10658 16132 14742 13338 11687 15797 15383 10348 12765 14861 15965 12547 15359 14206 aspartic acid 25278 20074 18308 2476 1789 1732 53775 56607 70652 72814 16733 62187 50615 61234 27556 68351 69901 84686 13392 8979 8165 2493 3903 5603 30230 22953 16816 42056 19828 11489 15655 29499 15042 20653 13860 16377 23744 27826 5299 2774 1932 1794 33508 21731 61759 50748 26868 53404 127948 40855 25961 138589 78383 126541 9419 17411 16743 3995 3919 2889 20010 27644 31451 20172 23388 18933 28422 22886 20662 67839 20449 11549 asparagine 4343 2854 4753 2133 1761 1475 13234 13475 15992 33008 4895 25523 29857 35393 17856 25884 32207 20331 3545 5436 8703 2243 1474 2176 6249 4479 2805 6942 8275 7702 3497 3191 1150 1910 1581 1720 5000 5751 1196 1497 1031 1310 15687 7369 21502 23768 16181 31280 39575 16074 14799 52301 12713 37098 6773 9788 6646 2434 2189 1904 5529 12186 6473 2995 9454 5450 4626 3092 2464 3336 2673 1884 arachidic acid 2957 2370 1925 2029 1796 1483 1303 1734 2254 2477 2103 2085 1465 1606 1964 2065 1386 1388 1939 2075 1962 1655 1396 2296 1722 2417 1862 2660 2958 2006 1326 2429 3267 2789 2376 3139 2115 2597 1448 1690 2460 1807 2005 1829 1889 1928 2864 1913 1896 1978 1647 1828 1833 1839 2466 1560 2101 1516 1615 2123 2316 2535 2460 1180 2891 2689 2444 3167 2552 2829 2544 2796 altrose 1729349 1783495 1795897 1462189 1531963 1209575 218484 1637135 1822338 2061829 1305690 1857236 1842057 1711669 1540061 1696656 1791521 1795167 1750239 2047299 1480752 1688944 1692279 1182385 1780200 1986685 1779176 1192969 1537110 1730523 1574055 1528547 1849238 34539 1550157 1342592 2013514 1857526 1351810 1994051 1973964 1978484 1753533 1915965 1936392 1832578 1851666 1885534 1985950 1603816 1683545 1797210 1485186 1398428 1908832 2134348 1700403 1666999 1796392 1536399 1630104 1499071 2084156 1529151 1862899 1521643 1055130 1568234 1636542 953 1048175 1486839 alpha-ketoglutarate 541 1833 1035 408 889 903 3410 3222 2565 8228 2513 7733 8699 7183 5445 9351 10288 8876 1177 3187 4591 605 1060 805 4041 1061 1822 7624 2601 2071 16500 8713 6335 20002 1449 11586 2457 1530 638 712 730 1236 7310 11473 5099 30182 39348 11121 33255 49901 15036 27239 53160 10873 3067 2621 1972 941 717 750 7449 4009 614 9985 7428 6446 15117 12082 8974 24762 18435 10460 alpha-aminoadipic acid 197 151 104 125 108 119 469 146 198 404 228 767 433 302 364 809 559 857 235 81 176 132 200 238 195 187 692 127 217 150 313 110 113 168 152 101 140 88 51 241 89 154 216 114 139 681 256 171 1188 737 684 1894 904 624 113 135 138 219 140 146 1540 209 172 271 239 186 311 82 255 403 105 192 alanine 1658711 1124228 1185369 368380 475173 375318 2382115 2638027 5192383 4144601 752798 4565730 3228261 5493077 1747813 4205332 4742976 4064355 591443 774573 1820564 197498 656085 418840 457022 93530 130280 201166 134790 228012 269132 179054 102359 75188 82524 233508 1231949 1851505 221448 447412 175332 297688 2523326 1236718 4426843 2873379 5116883 3175135 7513700 1616298 3781675 11762297 1593541 3061900 755590 1286127 887842 336705 244524 308382 354388 480242 440946 288471 355894 122498 890111 237200 211032 675451 290131 124524 adenosine-5-monophosphate 912 907 1074 681 389 386 1750 2445 2099 2041 765 1731 2394 2160 1357 1499 1924 1783 276 2228 2371 240 435 86 1707 1213 1600 1054 1555 2109 1441 1723 1791 1805 2164 2427 1459 1353 251 456 386 379 1648 1952 1620 3949 6342 968 2232 5762 1559 1907 5363 2353 1403 2516 1903 153 126 237 2907 1743 2011 3420 3403 2612 3016 3109 2810 4706 2774 2598 adenine 914 986 938 402 334 340 1265 1056 1369 1406 24782 1620 1054 1236 757 1322 1357 1566 658 1551 2619 349 36132 331 2078 1957 1306 1444 984 936 1623 1269 945 1221 827 894 1114 987 24965 319 378 353 978 891 1595 1896 2189 1385 2390 1771 1025 1395 2336 1961 2129 3524 2206 332 412 301 2521 1915 1739 1570 2044 1514 1885 1678 1680 1984 1360 1599 6-deoxyglucitol 2255 2518 2023 1090 1101 1278 7607 866 4680 2960 794 11444 8761 8733 4861 11679 10040 992 2819 2652 1603 1521 1694 2289 2060 3275 2005 2280 2205 4919 1387 2798 1709 2926 2025 2166 1851 4023 589 1766 2747 4408 4191 2357 7539 2494 4756 12107 2354 4456 6710 2997 6426 14780 3653 1600 1912 1437 2584 897 1618 3513 4088 1612 2662 2735 1767 1487 4308 1704 2289 2614 4-hydroxybenzoate 189 238 234 95 182 172 420 329 555 923 346 1013 881 711 590 1243 1266 269 363 454 283 177 139 408 937 719 694 1199 714 760 1344 1293 933 2296 1519 1875 776 290 449 801 1357 951 1231 1352 1477 3082 3428 1365 3567 700 1551 3295 4152 467 283 339 357 210 203 265 929 703 765 1262 994 914 1446 1543 1585 3344 2385 1768 4-aminobutyric acid 216 181 188 313 362 256 455 218 189 135 125 421 263 295 279 356 286 416 189 450 540 298 518 570 13457 9348 8915 14022 8149 7534 5230 10909 7756 3356 4800 8066 145 268 99 478 425 338 240 620 232 230 64019 228 321 80705 235 159 17779 4803 550 573 260 392 379 462 15901 13650 9497 15228 5719 5363 4023 7107 6324 1357 2233 3243 3-phosphoglycerate 710 589 485 163 322 303 548 755 539 646 216 321 400 383 220 718 561 797 767 1003 1928 483 465 330 485 301 249 1304 639 714 1173 949 1051 2058 1402 679 602 777 160 290 362 367 335 844 873 845 2169 356 314 8190 1540 634 14245 6315 1295 2539 1486 328 457 261 346 369 378 1713 1477 809 826 1770 873 1207 3683 1901 3-hydroxypropionic acid 705 888 558 708 739 707 916 979 884 905 903 1282 1359 1349 835 1672 1889 2282 958 1007 736 878 824 1958 2922 2490 2931 5361 3914 4330 4999 5940 5060 6902 6220 6011 865 863 592 780 880 792 1286 2947 1091 3468 6843 1464 3514 7545 1314 3187 7471 2923 913 1117 1065 893 757 938 2943 2845 2848 3969 3384 4066 3546 3790 4901 4276 4560 4943 3,6-anhydro-D-galactose 1175 1352 905 883 686 598 604 781 894 838 197 633 680 414 324 4927 1866 2284 3048 1286 841 1476 654 803 448 549 448 590 529 457 616 1458 598 541 2774 1872 738 992 197 758 1686 1030 202 269 474 533 433 661 565 760 673 3600 768 3056 1443 2390 888 1034 1219 804 349 317 467 834 976 415 637 575 569 815 830 633 2-ketoisocaproic acid 733 751 783 566 716 491 1434 1567 1128 2335 767 2613 932 1924 1142 256 2317 1733 498 1033 745 874 547 1004 667 443 892 474 427 609 852 722 554 1043 640 384 1075 1194 878 749 875 1049 1053 1144 2059 1744 1435 2648 2578 1054 911 5913 8135 921 765 864 891 930 846 1078 528 679 416 633 444 347 621 557 438 681 908 933 2-ketoglucose dimethylacetal NIST 2543 2334 2323 987 1272 2444 866 4014 3603 4032 1321 5710 2884 3197 1714 5275 2078 5462 5464 4422 5475 1621 2475 854 529 547 775 12073 4666 7460 13256 10757 8657 8856 8182 8526 2812 3548 562 1186 1702 737 2116 1325 695 4065 1643 2504 4568 15935 3086 5239 20098 2996 5505 1509 3754 1565 1960 2963 775 354 522 18352 15778 11149 17146 13306 8018 13233 14645 8121 2-ketobutyric acid 7830 6260 1673 3191 3484 2685 11345 15553 25604 35435 6590 46485 42869 39647 19519 48360 60249 49968 7886 8773 7145 2670 4395 3040 9999 8432 5383 5944 4279 4406 5028 7234 3217 5163 6010 6892 6972 3619 2896 3131 2378 3911 14582 5250 26642 66603 11522 34318 92386 8898 30334 80070 3380 10860 10100 11815 10264 4622 3596 4262 6048 7169 8075 4223 3338 2679 5465 5564 3433 4932 5881 3038 2-hydroxyglutaric acid 250 185 162 196 195 266 194 200 360 408 163 436 372 371 308 545 487 654 188 322 349 238 218 514 588 725 611 1089 609 639 651 1432 700 1405 1180 1102 219 198 104 204 190 127 340 1197 316 699 1699 368 838 2781 342 983 3181 3311 241 251 353 256 152 134 568 473 547 870 631 850 966 1077 479 1956 1384 746 1-monopalmitin 827 767 547 625 521 633 947 762 725 1049 725 1227 828 864 680 1160 872 907 681 1535 1643 382 628 734 1426 713 758 1664 804 412 544 1503 1953 1377 1088 1853 1008 1151 508 847 832 688 722 953 1377 976 608 590 1242 1185 847 750 1364 802 1186 1672 1267 306 532 622 893 697 1351 504 1285 1168 1225 697 1527 797 1165 1079 1-kestose 1450 404 471 165 366 194 731 1566 820 978 328 980 954 1044 728 1480 1569 1195 647 2618 694 318 201 352 1540 1675 1805 5240 1080 2350 6366 3308 2293 12367 4334 6097 2541 2116 164 287 137 219 604 731 675 1070 1788 753 1206 648 743 704 7990 1646 3216 682 3915 177 169 172 2149 2445 2200 3627 3599 3255 13919 3224 6585 19344 16604 12385 1,5-anhydroglucitol 2347 3354 2188 1746 1666 1350 3356 3538 3586 5658 1399 5067 3740 2595 972 5226 3625 5322 4903 7281 3548 2732 2307 2685 9753 9632 7637 12930 10213 7600 6355 13351 7630 12139 14722 10539 204 2345 623 1183 2055 1456 1724 1594 2715 3576 4141 1813 1796 7561 648 4994 6210 5617 3118 4917 4139 2183 2260 1760 4640 4787 6494 4998 6648 7157 6236 8985 7593 10177 7981 7382 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name ret.index quant mz PubChem KEGG InChI Key zymosterol 1088064 129 92746 C05437 CGSJXLIKVBJVRY-XTGBIJOFSA-N xylulose NIST 553450 173 439205 C00312 LQXVFWRQNMEDEE-PYHARJCCSA-N xylose 543267 103 135191 C00181 SRBFZHDQGSBBOR-IOVATXLUSA-N valine 313502 144 6287 C00183 KZSNJWFQEVHDMF-BYPYZUCNSA-N urea 336741 189 1176 C00086 XSQUKJJJFZCRTK-UHFFFAOYSA-N tyrosine 671252 218 6057 C00082 OUYCCCASQSFEME-QMMMGPOBSA-N tryptophan 780482 202 6305 C00078 QIVBCDIJIAJPQS-VIFPVBQESA-N trehalose 948197 191 7427 C01083 HDTRYLNUVZCQOY-LIZSDCNHSA-N trans-4-hydroxyproline 484934 140 5810 C01157 PMMYEEVYMWASQN-DMTCNVIQSA-N tocopherol alpha- 1067809 237 638015 C00376 NCYCYZXNIZJOKI-OVSJKPMPSA-N threonine 409568 218 6288 C00188 AYFVYJQAPQTCCC-GBXIJSLDSA-N threonic acid 497572 292 5460407 C01620 JPIJQSOTBSSVTP-STHAYSLISA-N sucrose 915139 271 5988 C00089 CZMRCDWAGMRECN-UGDNZRGBSA-N succinic acid 370608 247 1110 C00042 KDYFGRWQOYBRFD-UHFFFAOYSA-N stearic acid 787622 117 5281 C01530 QIQXTHQIDYTFRH-UHFFFAOYSA-N spermidine 792924 144 1102 C00315 ATHGHQPFGPMSJY-UHFFFAOYSA-N serine 395020 218 5951 C00065 MTCFGRXMJLQNBG-REOHCLBHSA-N ribose-5-phosphate 731096 315 439167 C00117 KTVPXOYAKDPRHY-SOOFDHNKSA-N ribose 553078 217 5779 C00121 HMFHBZSHGGEWLO-SOOFDHNKSA-N ribitol 575497 217 827 C00474 HEBKCHPVOIAQTA-ZXFHETKHSA-N raffinose 1120886 361 439242 C00492 MUPFEKGTMRGPLJ-ZQSKZDJDSA-N pyruvic acid 213805 174 1060 C00022 LCTONWCANYUPML-UHFFFAOYSA-N pyrrole-2-carboxylic acid 394886 240 12473 C05942 WRHZVMBBRYBTKZ-UHFFFAOYSA-N pyrophosphate 327517 110 1023 C00013 XPPKVPWEQAFLFU-UHFFFAOYSA-N putrescine 588119 174 1045 C00138 KIDHWZJUCRJVML-UHFFFAOYSA-N proline 364523 142 145742 C00148 ONIBWKKTOPOVIA-BYPYZUCNSA-N phytol 761712 143 5280435 C01389 BOTWFXYSPFMFNR-PYDDKJGSSA-N phosphoethanolamine 603912 299 1015 C00346 SUHOOTKUPISOBE-UHFFFAOYSA-N phosphate 345365 314 1004 C00009 NBIIXXVUZAFLBC-UHFFFAOYSA-N phenylalanine 537804 218 6140 C00079 COLNVLDHVKWLRT-QMMMGPOBSA-N pentitol 563801 307 827 D00061 HEBKCHPVOIAQTA-UHFFFAOYSA-N pelargonic acid 399229 117 8158 C01601 FBUKVWPVBMHYJY-UHFFFAOYSA-N palmitic acid 713809 313 985 C00249 IPCSVZSSVZVIGE-UHFFFAOYSA-N oxoproline 485935 156 7405 C01879 ODHCTXKNWHHXJC-VKHMYHEASA-N oxalic acid 260513 190 971 C00209 MUBZPKHOEPUJKR-UHFFFAOYSA-N orotic acid 586317 254 967 C00295 PXQPEWDEAKTCGB-UHFFFAOYSA-N ornithine 594051 174 6262 C00077 AHLPHDHHMVZTML-BYPYZUCNSA-N oleic acid 779120 339 445639 C00712 ZQPPMHVWECSIRJ-KTKRTIGZSA-N oleamide NIST 849710 144 5283387 C19670 FATBGEAMYMYZAF-KTKRTIGZSA-N norvaline 326715 144 65098 C01826 SNDPXSYFESPGGJ-BYPYZUCNSA-N N-methylalanine 285825 130 5288725 C02721 GDFAOVXKHJXLEI-VKHMYHEASA-N N-acetylmannosamine 735323 319 439281 C00645 OVRNDRQMDRJTHS-ZTVVOAFPSA-N n-acetylglutamate 477776 158 70914 C00624 RFMMMVDNIPUKGG-YFKPBYRVSA-N n-acetyl-d-hexosamine 746341 319 24139 C03878 OVRNDRQMDRJTHS-FMDGEEDCSA-N myristic acid 634414 285 11005 C06424 TUNFSRHWOTWDNC-UHFFFAOYSA-N myo-inositol 730022 305 892 C00137 CDAISMWEOUEBRE-UHFFFAOYSA-N methylhexose nist 616058 204 560150 QRAXLHLYZJCAKB-UHFFFAOYSA-N methyl O-D-galactopyranoside 630836 204 94214 C03619 HOVAGTYPODGVJG-VOQCIKJUSA-N methionine sulfoxide 637588 128 158980 C02989 QEFRNWWLZKMPFJ-YGVKFDHGSA-N methionine 483560 176 6137 C00073 FFEARJCKVFRZRR-BYPYZUCNSA-N methanolphosphate 289520 241 13130 CAAULPUQFIIOTL-UHFFFAOYSA-N maltotriose 1176044 361 439586 C01835 FYGDTMLNYKFZSV-DZOUCCHMSA-N maltose 946601 204 439186 C00208 GUBGYTABKSRVRQ-PICCSMPSSA-N malic acid 463180 233 525 C00711 BJEPYKJPYRNKOW-UHFFFAOYSA-N lyxitol 573587 217 439255 C00532 HEBKCHPVOIAQTA-IMJSIDKUSA-N lysine 663483 156 5962 C00047 KDXKERNSBIXSRK-YFKPBYRVSA-N linoleic acid 777414 150 5280450 C01595 OYHQOLUKZRVURQ-HZJYTTRNSA-N leucine 345168 158 6106 C00123 ROHFNLRQFUQHCH-YFKPBYRVSA-N lauric acid 547906 117 3893 C02679 POULHZVOKOAJMA-UHFFFAOYSA-N lactose 935640 191 440995 C00243 GUBGYTABKSRVRQ-QKKXKWKRSA-N lactic acid 217657 191 612 C01432 JVTAAEKCZFNVCJ-UHFFFAOYSA-N isothreonic acid 489385 292 151152 C00639 JPIJQSOTBSSVTP-GBXIJSLDSA-N isoribose 558730 217 10975657 SRBFZHDQGSBBOR-SOOFDHNKSA-N isomaltose 983199 160 439193 C00252 DLRVVLDZNNYCBX-RTPHMHGBSA-N isoleucine 359251 158 6306 C00407 AGPKZVBTJJNPAG-WHFBIAKZSA-N isocitric acid 617338 245 5318532 C00451 ODBLHEXUDAPZAU-ZAFYKAAXSA-N inulotriose 1131821 361 22833608 C01355 AIHDCSAXVMAMJH-GFBKWZILSA-N inositol-4-monophosphate 845976 315 440043 C03546 INAPMGSXUVUWAF-GFWFORPUSA-N hydroxylamine 253158 146 787 C00192 AVXURJPOCDRRFD-UHFFFAOYSA-N hydroxycarbamate NIST 325948 278 16639161 DRAJWRKLRBNJRQ-UHFFFAOYSA-M homoserine minor 396135 146 12647 C00263 UKAUYVFTDYCKQA-VKHMYHEASA-N homoserine 443878 218 12647 C00263 UKAUYVFTDYCKQA-VKHMYHEASA-N hexose-6-phosphate 806282 387 208 C02965 NBSCHQHZLSJFNQ-UHFFFAOYSA-N hexose 642640 319 206 C00738 WQZGKKKJIJFFOK-UHFFFAOYSA-N hexadecane 525964 85 11006 DCAYPVUWAIABOU-UHFFFAOYSA-N guanosine 954962 324 6802 C00387 NYHBQMYGNKIUIF-UUOKFMHZSA-N glycolic acid 227409 177 757 C00160 AEMRFAOFKBGASW-UHFFFAOYSA-N glycine 368707 248 750 C00037 DHMQDGOQFOQNFH-UHFFFAOYSA-N glycerol-alpha-phosphate 590747 357 754 C03189 AWUCVROLDVIAJX-UHFFFAOYSA-N glycerol-3-galactoside 800205 204 16048618 C05401 NHJUPBDCSOGIKX-NTXXKDEISA-N glyceric acid 377495 189 439194 C00258 RBNPOMFGQQGHHO-UWTATZPHSA-N glutamine 600000 156 5961 C00064 ZDXPYRJPNDTMRX-VKHMYHEASA-N glucose-6-phosphate 818275 387 5958 C00092 NBSCHQHZLSJFNQ-GASJEMHNSA-N glucose-1-phosphate 594647 217 65533 C00103 HXXFSFRBOHSIMQ-VFUOTHLCSA-N glucose 659798 319 64689 C00221 WQZGKKKJIJFFOK-VFUOTHLCSA-N gluconic acid 693148 333 6857417 C00800 RGHNJXZEOKUKBD-QTBDOELSSA-N glucoheptulose 828606 217 5459879 C02076 HSNZZMHEPUFJNZ-SHUUEZRQSA-N galactonic acid 690882 292 128869 C00880 RGHNJXZEOKUKBD-MGCNEYSASA-N galactinol 1048207 204 11727586 C01235 VCWMRQDBPZKXKG-ZNVDUFQESA-N fumaric acid 390016 245 444972 C00122 VZCYOOQTPOCHFL-OWOJBTEDSA-N fructose-6-phosphate 804279 315 440641 C05345 BGWGXPAPYGQALX-ARQDHWQXSA-N fructose 639442 307 439709 C02336 RFSUNEUAIZKAJO-ARQDHWQXSA-N ethanolamine 344719 174 700 C00189 HZAXFHJVJLSVMW-UHFFFAOYSA-N erythronic acid lactone 407495 247 5325915 C02341 SGMJBNSHAZVGMC-PWNYCUMCSA-N erythritol 471922 217 222285 C00503 UNXHWFMMPAWVPI-ZXZARUISSA-N ergosterol 1100305 363 444679 C01694 DNVPQKQSNYMLRS-APGDWVJJSA-N diglycerol 591074 103 42953 GPLRAVKSCUXZTP-UHFFFAOYSA-N dehydroascorbic acid 632888 173 440667 C05422 SBJKKFFYIZUCET-JLAZNSOCSA-N citrulline 621404 157 9750 C00327 RHGKLRLOHDJJDR-BYPYZUCNSA-N citric acid 617342 273 311 C00158 KRKNYBCHXYNGOX-UHFFFAOYSA-N citramalic acid 456203 247 1081 C00815 XFTRTWQBIOMVPK-UHFFFAOYSA-N capric acid 451790 229 2969 C01571 GHVNFZFCNZKVNT-UHFFFAOYSA-N beta-alanine 435564 248 239 C00099 UCMIRNVEIXFBKS-UHFFFAOYSA-N benzoic acid 339214 179 243 C00180 WPYMKLBDIGXBTP-UHFFFAOYSA-N aspartic acid 480387 232 5960 C00049 CKLJMWTZIZZHCS-REOHCLBHSA-N asparagine 553078 188 6267 C00152 DCXYFEDJOCDNAF-REOHCLBHSA-N arachidic acid 856421 117 10467 C06425 VKOBVWXKNCXXDE-UHFFFAOYSA-N altrose 653651 157 GZCGUPFRVQAUEE-ARQDHWQXSA-N alpha-ketoglutarate 507392 198 51 C00026 KPGXRSRHYNQIFN-UHFFFAOYSA-N alpha-aminoadipic acid 573295 260 92136 C00956 OYIFNHCXNCRBQI-BYPYZUCNSA-N alanine 243971 116 5950 C00041 QNAYBMKLOCPYGJ-REOHCLBHSA-N adenosine-5-monophosphate 1038688 169 6083 C00020 UDMBCSSLTHHNCD-KQYNXXCUSA-N adenine 646534 264 190 C00147 GFFGJBXGBJISGV-UHFFFAOYSA-N 6-deoxyglucitol 599776 117 151266 SKCKOFZKJLZSFA-JGWLITMVSA-N 4-hydroxybenzoate 537925 223 135 C00156 FJKROLUGYXJWQN-UHFFFAOYSA-N 4-aminobutyric acid 488730 304 119 C00334 BTCSSZJGUNDROE-UHFFFAOYSA-N 3-phosphoglycerate 610734 227 724 C00597 OSJPPGNTCRNQQC-UHFFFAOYSA-N 3-hydroxypropionic acid 269265 177 68152 C01013 ALRHLSYJTWAHJZ-UHFFFAOYSA-N 3,6-anhydro-D-galactose 588886 231 16069996 C06474 WZYRMLAWNVOIEX-BGPJRJDNSA-N 2-ketoisocaproic acid 310761 89 70 C00233 BKAJNAXTPSGJCU-UHFFFAOYSA-N 2-ketoglucose dimethylacetal NIST 456913 234 159630 DCNMIDLYWOTSGK-HSUXUTPPSA-N 2-ketobutyric acid 225358 89 58 C00109 TYEYBOSBBBHJIV-UHFFFAOYSA-N 2-hydroxyglutaric acid 506306 247 43 C02630 HWXBTNAVRSUOJR-UHFFFAOYSA-N 1-monopalmitin 901749 129 14900 C01885 QHZLMUACJMDIAE-UHFFFAOYSA-N 1-kestose 1123027 361 440080 C03661 VAWYEUIPHLMNNF-OESPXIITSA-N 1,5-anhydroglucitol 478275 101 64960 C07326 MPCAJMNYNOGXPB-SLPGGIOYSA-N METABOLITES_END #END