#METABOLOMICS WORKBENCH huntermoseley_20200814_134523 DATATRACK_ID:2120 STUDY_ID:ST001445 ANALYSIS_ID:AN002416 VERSION 1 CREATED_ON 02-08-2024 #PROJECT PR:PROJECT_TITLE Metabolomics of lung injury after allogeneic hematopoietic cell transplantation PR:INSTITUTE University of Kentucky PR:DEPARTMENT Markey Cancer Center PR:LAST_NAME Hildebrandt PR:FIRST_NAME Gerhard PR:ADDRESS Gerhard C. Hildebrandt, MD, Room no. CC401A, Ben Roach Building, Markey Cancer PR:ADDRESS Center University of Kentucky, Lexington, 40536 PR:EMAIL gerhard.hildebrandt@uky.edu PR:PHONE 800-333-8874 PR:DOI http://dx.doi.org/10.21228/M8BH7T #STUDY ST:STUDY_TITLE Metabolomics of lung injury after allogeneic hematopoietic cell transplantation ST:STUDY_TITLE - Colon NMR 1D ST:STUDY_TYPE preliminary data ST:STUDY_SUMMARY Allogeneic hematopoietic cell transplantation (allo-HCT) is a potentially ST:STUDY_SUMMARY curative treatment option for a variety of hematological malignancies. ST:STUDY_SUMMARY Interactions between the donor immune system and the patient tissue result in a ST:STUDY_SUMMARY disease, called GVHD. The pathophysiology of acute GVHD can be hypothesized in ST:STUDY_SUMMARY three sequential phases: cytokine storm and activation of the antigen-presenting ST:STUDY_SUMMARY cells (APC), donor T cell activation and effector cell phase. Idiopathic ST:STUDY_SUMMARY pneumonia syndrome (IPS) is one of the most deleterious complications after ST:STUDY_SUMMARY allogeneic HCT and is considered not only to be related to conditioning regimen ST:STUDY_SUMMARY toxicity but also represents an end organ damage caused by allo-reactive T ST:STUDY_SUMMARY cells, therefore making the lung susceptible to a two-pronged attack, one of ST:STUDY_SUMMARY which overlaps with GVHD causing other target organ injury. IPS results in ST:STUDY_SUMMARY mortality of up to 90% of patients. We will use a murine model of IPS and GVHD ST:STUDY_SUMMARY which is well established in our group, and in which disease evolves either ST:STUDY_SUMMARY across disparities in major histocompatibility complex (MCH) class I and II, ST:STUDY_SUMMARY minor histocompatibility antigens (miHags) or both. Metabolomics changes ST:STUDY_SUMMARY following syngeneic and allogeneic HCT at post-transplantation Days +7 (cytokine ST:STUDY_SUMMARY storm phase) and Days +42 (cellular effector phase) are compared to baseline ST:STUDY_SUMMARY wild-type (naive) controls. Prior to analysis, naïve - and experimental mice ST:STUDY_SUMMARY (N=3 from each group) were fed with semi-liquid diet supplemented with tracers ST:STUDY_SUMMARY (13C6-glucose ) over 24 hours. At the end of 7 days or 42 days, respectively, ST:STUDY_SUMMARY feces and aGVHD target organs (colon, liver and lung) were collected from all ST:STUDY_SUMMARY groups and further processed and / or analyzed. We expect to reveal metabolic ST:STUDY_SUMMARY pathways affected after allo-HCT which contribute to immune cell mediated lung ST:STUDY_SUMMARY injury (IPS) and will potentially identify different metabolic pathways in other ST:STUDY_SUMMARY GVHD target organs. ST:INSTITUTE University of Kentucky ST:DEPARTMENT MCC ST:LAST_NAME Hildebrandt ST:FIRST_NAME Gerhard ST:ADDRESS CTW-453, 900 South Limestone street. UKY. Lexington, Kentucky-40536 ST:EMAIL gerhard.hildebrandt@uky.edu ST:PHONE 800-333-8874 ST:SUBMIT_DATE 2020-08-14 #SUBJECT SU:SUBJECT_TYPE Mouse SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 07_C1-1_Colon_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Treatment Protocol:allogenic lineage_1=07_C1-1_allogenic_42days_UKy_GCH_rep1; protocol.id=['allogenic']; replicate=1; species=Mus musculus; species_type=Mouse; taxonomy_id=10090; time_point=42; lineage_2=07_C1-1_Colon_allogenic_42days_170427_UKy_GCH_rep1; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=07_C1-1_Colon_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage52']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.44; weight%units=g; lineage_4=07_C1-1_Colon_allogenic_42days_170427_UKy_GCH_rep1-protein; protein_weight=1.2093335004111359; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=07_C1-1_13C6-Glc_UKy_GCH_Ms_colon_PRESAT_01.fid/fid SUBJECT_SAMPLE_FACTORS - 08_C1-2_Colon_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Treatment Protocol:allogenic lineage_1=08_C1-2_allogenic_42days_UKy_GCH_rep2; protocol.id=['allogenic']; replicate=2; species=Mus musculus; species_type=Mouse; taxonomy_id=10090; time_point=42; lineage_2=08_C1-2_Colon_allogenic_42days_170427_UKy_GCH_rep2; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=08_C1-2_Colon_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage53']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.4402; weight%units=g; lineage_4=08_C1-2_Colon_allogenic_42days_170427_UKy_GCH_rep2-protein; protein_weight=1.6115317800148334; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=08_C1-2_13C6-Glc_UKy_GCH_Ms_colon_PRESAT_01.fid/fid SUBJECT_SAMPLE_FACTORS - 09_C2-0_Colon_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Treatment Protocol:allogenic lineage_1=09_C2-0_allogenic_42days_UKy_GCH_rep1; protocol.id=['allogenic']; replicate=1; species=Mus musculus; species_type=Mouse; taxonomy_id=10090; time_point=42; lineage_2=09_C2-0_Colon_allogenic_42days_170427_UKy_GCH_rep1; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=09_C2-0_Colon_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage54']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.4197; weight%units=g; lineage_4=09_C2-0_Colon_allogenic_42days_170427_UKy_GCH_rep1-protein; protein_weight=1.6843458692847952; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=09_C2-0_13C6-Glc_UKy_GCH_Ms_colon_PRESAT_01.fid/fid SUBJECT_SAMPLE_FACTORS - 13_C1-1_Colon_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Treatment Protocol:allogenic lineage_1=13_C1-1_allogenic_7days_UKy_GCH_rep1; protocol.id=['allogenic']; replicate=1; species=Mus musculus; species_type=Mouse; taxonomy_id=10090; time_point=7; lineage_2=13_C1-1_Colon_allogenic_7days_170427_UKy_GCH_rep1; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=13_C1-1_Colon_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage58']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.4385; weight%units=g; lineage_4=13_C1-1_Colon_allogenic_7days_170427_UKy_GCH_rep1-protein; protein_weight=2.0735556513766173; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=13_C1-1_13C6-Glc_UKy_GCH_Ms_colon_PRESAT_01.fid/fid SUBJECT_SAMPLE_FACTORS - 14_C1-2_Colon_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Treatment Protocol:allogenic lineage_1=14_C1-2_allogenic_7days_UKy_GCH_rep2; protocol.id=['allogenic']; replicate=2; species=Mus musculus; species_type=Mouse; taxonomy_id=10090; time_point=7; lineage_2=14_C1-2_Colon_allogenic_7days_170427_UKy_GCH_rep2; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=14_C1-2_Colon_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage59']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.4314; weight%units=g; lineage_4=14_C1-2_Colon_allogenic_7days_170427_UKy_GCH_rep2-protein; protein_weight=1.7420773775641787; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=14_C1-2_13C6-Glc_UKy_GCH_Ms_colon_PRESAT_01.fid/fid SUBJECT_SAMPLE_FACTORS - 15_C1-20_Colon_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Treatment Protocol:allogenic lineage_1=15_C1-20_allogenic_7days_UKy_GCH_rep3; protocol.id=['allogenic']; replicate=3; species=Mus musculus; species_type=Mouse; taxonomy_id=10090; time_point=7; lineage_2=15_C1-20_Colon_allogenic_7days_170427_UKy_GCH_rep3; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=15_C1-20_Colon_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage60']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.4508; weight%units=g; lineage_4=15_C1-20_Colon_allogenic_7days_170427_UKy_GCH_rep3-protein; protein_weight=1.9186640291000003; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=15_C1-20_13C6-Glc_UKy_GCH_Ms_colon_PRESAT_01.fid/fid SUBJECT_SAMPLE_FACTORS - 01_A0_Colon_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A Treatment Protocol:naive lineage_1=01_A0_naive_0days_UKy_GCH_rep1; protocol.id=['naive']; replicate=1; species=Mus musculus; species_type=Mouse; taxonomy_id=10090; time_point=0; lineage_2=01_A0_Colon_naive_0days_170427_UKy_GCH_rep1; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=01_A0_Colon_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage46']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.1834; weight%units=g; lineage_4=01_A0_Colon_naive_0days_170427_UKy_GCH_rep1-protein; protein_weight=0.6181768442446792; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=01_A0_13C6-Glc_UKy_GCH_Ms_colon_PRESAT_01.fid/fid SUBJECT_SAMPLE_FACTORS - 02_A1_Colon_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A Treatment Protocol:naive lineage_1=02_A1_naive_0days_UKy_GCH_rep2; protocol.id=['naive']; replicate=2; species=Mus musculus; species_type=Mouse; taxonomy_id=10090; time_point=0; lineage_2=02_A1_Colon_naive_0days_170427_UKy_GCH_rep2; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=02_A1_Colon_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage47']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.4216; weight%units=g; lineage_4=02_A1_Colon_naive_0days_170427_UKy_GCH_rep2-protein; protein_weight=0.4626846570186025; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=02_A1_13C6-Glc_UKy_GCH_Ms_colon_PRESAT_01.fid/fid SUBJECT_SAMPLE_FACTORS - 03_A2_Colon_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A Treatment Protocol:naive lineage_1=03_A2_naive_0days_UKy_GCH_rep3; protocol.id=['naive']; replicate=3; species=Mus musculus; species_type=Mouse; taxonomy_id=10090; time_point=0; lineage_2=03_A2_Colon_naive_0days_170427_UKy_GCH_rep3; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=03_A2_Colon_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage48']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.3663; weight%units=g; lineage_4=03_A2_Colon_naive_0days_170427_UKy_GCH_rep3-protein; protein_weight=0.6317204628207644; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=03_A2_13C6-Glc_UKy_GCH_Ms_colon_PRESAT_01.fid/fid SUBJECT_SAMPLE_FACTORS - 04_B0_Colon_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Treatment Protocol:syngenic lineage_1=04_B0_syngenic_42days_UKy_GCH_rep1; protocol.id=['syngenic']; replicate=1; species=Mus musculus; species_type=Mouse; taxonomy_id=10090; time_point=42; lineage_2=04_B0_Colon_syngenic_42days_170427_UKy_GCH_rep1; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=04_B0_Colon_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage49']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.4553; weight%units=g; lineage_4=04_B0_Colon_syngenic_42days_170427_UKy_GCH_rep1-protein; protein_weight=0.6679368105226386; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=04_B0_13C6-Glc_UKy_GCH_Ms_colon_PRESAT_01.fid/fid SUBJECT_SAMPLE_FACTORS - 05_B1_Colon_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Treatment Protocol:syngenic lineage_1=05_B1_syngenic_42days_UKy_GCH_rep2; protocol.id=['syngenic']; replicate=2; species=Mus musculus; species_type=Mouse; taxonomy_id=10090; time_point=42; lineage_2=05_B1_Colon_syngenic_42days_170427_UKy_GCH_rep2; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=05_B1_Colon_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage50']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.4156; weight%units=g; lineage_4=05_B1_Colon_syngenic_42days_170427_UKy_GCH_rep2-protein; protein_weight=0.6160223770621668; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=05_B1_13C6-Glc_UKy_GCH_Ms_colon_PRESAT_01.fid/fid SUBJECT_SAMPLE_FACTORS - 06_B2_Colon_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Treatment Protocol:syngenic lineage_1=06_B2_syngenic_42days_UKy_GCH_rep3; protocol.id=['syngenic']; replicate=3; species=Mus musculus; species_type=Mouse; taxonomy_id=10090; time_point=42; lineage_2=06_B2_Colon_syngenic_42days_170427_UKy_GCH_rep3; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=06_B2_Colon_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage51']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.3947; weight%units=g; lineage_4=06_B2_Colon_syngenic_42days_170427_UKy_GCH_rep3-protein; protein_weight=1.5623114343705382; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=06_B2_13C6-Glc_UKy_GCH_Ms_colon_PRESAT_01.fid/fid SUBJECT_SAMPLE_FACTORS - 10_B1-0_Colon_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Treatment Protocol:syngenic lineage_1=10_B1-0_syngenic_7days_UKy_GCH_rep1; protocol.id=['syngenic']; replicate=1; species=Mus musculus; species_type=Mouse; taxonomy_id=10090; time_point=7; lineage_2=10_B1-0_Colon_syngenic_7days_170427_UKy_GCH_rep1; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=10_B1-0_Colon_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage55']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.4526; weight%units=g; lineage_4=10_B1-0_Colon_syngenic_7days_170427_UKy_GCH_rep1-protein; protein_weight=0.9744309499653369; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=10_B1-0_13C6-Glc_UKy_GCH_Ms_colon_PRESAT_01.fid/fid SUBJECT_SAMPLE_FACTORS - 11_B1-1_Colon_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Treatment Protocol:syngenic lineage_1=11_B1-1_syngenic_7days_UKy_GCH_rep2; protocol.id=['syngenic']; replicate=2; species=Mus musculus; species_type=Mouse; taxonomy_id=10090; time_point=7; lineage_2=11_B1-1_Colon_syngenic_7days_170427_UKy_GCH_rep2; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=11_B1-1_Colon_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage56']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.4494; weight%units=g; lineage_4=11_B1-1_Colon_syngenic_7days_170427_UKy_GCH_rep2-protein; protein_weight=1.2443973624103961; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=11_B1-1_13C6-Glc_UKy_GCH_Ms_colon_PRESAT_01.fid/fid SUBJECT_SAMPLE_FACTORS - 12_B1-2_Colon_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Treatment Protocol:syngenic lineage_1=12_B1-2_syngenic_7days_UKy_GCH_rep3; protocol.id=['syngenic']; replicate=3; species=Mus musculus; species_type=Mouse; taxonomy_id=10090; time_point=7; lineage_2=12_B1-2_Colon_syngenic_7days_170427_UKy_GCH_rep3; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=12_B1-2_Colon_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage57']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.4515; weight%units=g; lineage_4=12_B1-2_Colon_syngenic_7days_170427_UKy_GCH_rep3-protein; protein_weight=1.6127238309055993; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=12_B1-2_13C6-Glc_UKy_GCH_Ms_colon_PRESAT_01.fid/fid #COLLECTION CO:COLLECTION_SUMMARY Mouse is sacrificed and tissues are harvested. CO:COLLECTION_PROTOCOL_ID mouse_tissue_collection CO:SAMPLE_TYPE Multiple tissues #TREATMENT TR:TREATMENT_SUMMARY Mouse with allogenic bone marrow transplant. Fed with semi-liquid diet TR:TREATMENT_SUMMARY supplemented with fully labeled glucose for 24 hours before harvest. Mouse with TR:TREATMENT_SUMMARY no treatment. Fed with semi-liquid diet supplemented with fully labeled glucose TR:TREATMENT_SUMMARY for 24 hours before harvest. Mouse with syngenic bone marrow transplant. Fed TR:TREATMENT_SUMMARY with semi-liquid diet supplemented with fully labeled glucose for 24 hours TR:TREATMENT_SUMMARY before harvest. TR:TREATMENT_PROTOCOL_ID allogenic naive syngenic #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Frozen tissue is ground in a SPEX grinder under liquid nitrogen to homogenize SP:SAMPLEPREP_SUMMARY the sample. Polar extraction from homogenate, lypholized, and frozen. Protein SP:SAMPLEPREP_SUMMARY extraction and quantification. Tissue is frozen in liquid nitrogen to stop SP:SAMPLEPREP_SUMMARY metabolic processes. SP:SAMPLEPREP_PROTOCOL_ID frozen_tissue_grind polar_extraction protein_extraction tissue_quench SP:SAMPLEPREP_PROTOCOL_FILENAME 4B_Extract_Polar_Lipid_Prot_Fan_070417.pdf;4D_17Jun4_Fan_Prot_Quant.pdf;4B_Extract_Polar_Lipid_Prot_Fan_070417.pdf #CHROMATOGRAPHY #ANALYSIS AN:ANALYSIS_TYPE NMR #NMR NM:INSTRUMENT_NAME Agilent 600 NM:INSTRUMENT_TYPE FT-NMR NM:NMR_EXPERIMENT_TYPE PRESAT (1H1D) NM:STANDARD_CONCENTRATION 0.5 mM NM:SPECTROMETER_FREQUENCY 600 MHz NM:NMR_PROBE cryogenic triple resonance HCN NM:NMR_SOLVENT D20 NM:NMR_TUBE_SIZE 1.7 mm NM:SHIMMING_METHOD gradient shimming NM:PULSE_SEQUENCE PRESAT NM:WATER_SUPPRESSION presaturation NM:CHEMICAL_SHIFT_REF_CPD DSS NM:TEMPERATURE 15 celsius NM:ACQUISITION_TIME 2 s NM:RELAXATION_DELAY 4 s NM:BASELINE_CORRECTION_METHOD Bernstein Polynomial #NMR_METABOLITE_DATA NMR_METABOLITE_DATA:UNITS Peak area normalized NMR_METABOLITE_DATA_START Samples 07_C1-1_Colon_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A 08_C1-2_Colon_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A 09_C2-0_Colon_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A 13_C1-1_Colon_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A 14_C1-2_Colon_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A 15_C1-20_Colon_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A 01_A0_Colon_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A 02_A1_Colon_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A 03_A2_Colon_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A 04_B0_Colon_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A 05_B1_Colon_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A 06_B2_Colon_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A 10_B1-0_Colon_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A 11_B1-1_Colon_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A 12_B1-2_Colon_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Factors Treatment Protocol:allogenic Treatment Protocol:allogenic Treatment Protocol:allogenic Treatment Protocol:allogenic Treatment Protocol:allogenic Treatment Protocol:allogenic Treatment Protocol:naive Treatment Protocol:naive Treatment Protocol:naive Treatment Protocol:syngenic Treatment Protocol:syngenic Treatment Protocol:syngenic Treatment Protocol:syngenic Treatment Protocol:syngenic Treatment Protocol:syngenic Ace-2_1 221.2478 147.0175 1094.9707 202.9611 325.7943 188.7811 9.7544 103.2818 412.2065 118.5687 158.0928 140.6346 366.3933 424.6474 324.5306 aGlc_1 156.2521 205.4528 28.0796 717.4276 93.7617 73.8501 118.9952 264.3841 126.3212 49.3314 49.9495 81.8095 51.0958 71.9252 11.7810 aGlc_2 142.4981 220.7630 21.7194 759.8298 60.7113 64.5807 193.6617 112.3988 31.0506 50.4912 87.1739 49.1306 86.0311 7.7495 Ala13C-A_1 25.2980 37.8556 87.3083 43.4942 104.0995 68.0737 6662.7794 28.4340 15.5546 37.9927 20.6321 44.8296 64.2227 10.8080 79.2874 Ala13C-A_2 63.7917 70.7231 197.9546 88.9064 243.1988 145.2307 2661.2395 39.9493 52.6459 29.8907 42.1750 91.0639 42.5174 28.0528 135.0234 Ala13C-A_3 69.4277 129.4966 100.2804 97.1833 122.6458 64.3444 563.4459 21.4036 55.7170 71.1463 49.8632 113.4224 65.9811 47.1948 179.2126 Ala13C-A_4 82.1962 108.4687 111.2871 124.9946 110.0967 97.9003 66.7395 66.2617 31.8926 48.1269 97.3450 62.9616 189.3831 Ala13C-A_5 20.1775 24.7793 228.1537 36.8509 272.0307 161.6571 15.8742 15.4696 18.0722 13.5030 40.1464 69.3452 Ala13C-A_6 75.8525 105.4812 64.8985 Ala13C-B_1 18.2038 20.0783 73.5594 30.1011 91.8933 59.0899 20.2331 12.4823 26.5347 10.1481 34.2766 8.4411 41.8635 72.2648 Ala13C-B_2 78.2172 111.9057 284.5271 110.7216 253.0498 167.4380 48.6437 53.5544 27.8882 48.2987 120.4293 55.5672 40.6238 206.5413 Ala13C-B_3 59.1456 69.4313 107.1402 34.7992 126.1177 60.0617 627.8775 53.4754 25.8121 37.0185 84.3116 35.6840 10.4950 62.2860 Ala13C-B_4 86.9335 117.0132 104.2266 61.0415 117.3057 102.8095 37.7257 70.7498 12.3695 45.5638 115.3138 51.4199 127.7989 Ala13C-B_5 32.5350 32.7246 246.7655 103.7777 273.9359 158.4120 38.0031 19.9577 21.8792 45.9038 18.9105 190.7273 Ala13C-B_6 77.5297 31.4670 120.2689 67.5876 82.3723 Ala-3_1 142.4144 453.2981 427.1229 245.0323 271.4377 142.5002 202.7674 83.2887 277.6145 67.7703 72.2247 112.1053 165.2445 241.4738 162.6433 Ala-3_2 182.2125 422.8366 422.1261 262.1791 263.7246 121.8318 207.2474 95.4824 245.7717 69.1251 88.7515 123.9633 152.9162 244.4244 174.8508 Asp-3b_1 107.8950 255.9183 441.7739 143.1199 271.9337 121.7791 69.3525 32.6579 110.1465 34.9449 51.7440 77.2563 90.6683 116.3282 80.6367 Asp-3b_2 93.9431 229.4470 398.9714 191.1761 351.2743 163.5037 90.8924 40.5386 143.9127 46.3451 46.8687 75.6721 97.1705 113.7722 90.9553 Asp-3b_3 42.5267 143.6901 234.9276 75.4007 96.7788 62.6966 48.2264 27.0502 85.1757 18.1383 23.4168 37.5979 48.6809 59.7521 29.5157 Asp-3b_4 62.7099 127.5266 238.3102 85.3978 168.0570 68.6880 38.1489 30.4902 80.3253 12.6746 25.2709 36.2326 56.4911 63.2865 50.3308 AXP-1^_1 187.3895 252.7288 438.0588 302.6059 184.5798 165.4278 94.1667 92.7095 165.6712 70.9735 123.2412 141.3336 152.3187 158.4968 196.8641 AXP-1^ 13C-A_1 314.9516 539.5833 962.2147 238.4712 685.0516 472.3562 173.7153 231.9680 331.5318 58.1746 192.7163 253.5358 412.5303 276.4856 645.7843 AXP-1^ 13C-A_2 155.7854 AXP-1^ 13C-B_1 367.3799 468.5405 979.9348 451.0329 1014.1452 535.7941 186.9517 284.1814 285.7568 115.0142 146.8034 315.3924 393.6379 310.5358 498.8141 AXP-1^_2 314.5649 189.4496 620.7541 565.3801 414.6231 348.1855 83.3440 215.5338 411.8286 174.2175 245.0848 357.5153 362.1007 268.0586 232.4675 AXP-1^_3 162.5073 597.2491 314.9616 308.5234 176.6563 162.6053 174.2621 130.0024 201.5089 62.2990 98.1199 171.7159 186.1378 246.9772 225.3166 AXP-1^_4 112.3914 151.6407 AXP-1^_5 490.3406 AXP-2_1 640.3226 723.4411 897.1489 599.9008 506.9862 491.8737 461.4266 419.5521 628.4788 384.2598 428.9298 557.0109 299.2028 320.0425 342.7468 AXP-2_2 472.0160 285.7566 292.1772 111.1113 192.3744 220.2454 210.2952 AXP-8_1 180.8346 767.5889 483.7091 395.0034 297.9273 261.5503 159.7257 148.4749 421.7663 88.5792 131.8159 171.8907 214.0419 237.4311 256.4611 AXP-8_2 120.0258 305.2721 296.4671 269.4825 203.5252 158.7278 154.8404 133.1898 69.5189 77.5637 197.1714 222.9797 252.0061 271.3739 bGlc_1 168.5380 340.0747 652.1585 774.4283 802.2828 78.8966 140.8231 34.2592 156.1052 28.0759 46.2468 66.2183 55.1319 117.2129 178.6258 bGlc 13C-A_1 1668.3577 2017.9217 2223.1009 1040.7259 1120.9026 1239.1585 163.6147 515.4447 1516.7877 496.0941 774.1841 1307.5343 1301.5099 938.6616 1559.8096 bGlc 13C-A_2 729.0959 1518.9234 2377.5242 1087.1186 803.2499 586.7420 465.7112 158.3223 484.0098 146.3715 195.6366 690.1329 385.4932 384.4924 530.2643 bGlc 13C-A_3 242.1762 bGlc_2 142.1646 211.1884 28.6595 715.8309 55.0459 36.3172 153.0419 38.1529 117.7360 22.8792 73.0584 83.8200 34.9929 71.9123 32.0987 Creat_1 2867.3110 7044.1372 6950.5042 5111.0307 3745.7453 3616.5955 1869.3467 1855.9050 3380.2510 1129.2053 1774.5783 2918.2103 2815.3160 2978.9628 3580.3628 Creat-P_1 31.5226 CXP-6_1 31.0453 150.4636 125.3755 119.0681 69.2700 64.0720 52.9588 35.2184 77.8033 23.2358 33.2214 58.4409 63.7463 80.3967 93.4657 Cys-3-GSH_1 36.8676 101.7974 121.9525 62.1677 49.0781 61.5817 16.0568 14.9226 35.0910 11.8814 18.3716 37.2164 29.8763 31.1773 40.0526 Cys-3-GSH_2 10.1657 29.1398 41.1446 6.0600 19.1153 10.5843 76.7299 76.2722 140.4670 55.2503 62.0049 6.7616 121.9307 134.2595 178.4858 Cys-3-GSH_3 130.8395 312.3582 434.8913 205.2919 309.8983 206.5245 62.7151 55.2883 139.8324 63.2341 48.3376 119.8959 108.6389 113.6190 146.6854 Cys-3-GSH_4 129.5243 101.8024 124.7223 193.5306 252.6358 211.3092 77.7628 58.7739 128.8005 40.2480 49.1864 117.1636 120.4731 124.6479 165.2831 Cys-3-GSH_5 108.8362 259.6914 394.4658 176.9251 245.4508 164.0632 81.3152 57.1021 108.0538 31.4908 55.1003 103.0125 109.0336 123.7660 152.0049 Cys-3-GSH_6 84.8768 277.9687 409.5037 160.2668 218.8048 139.9362 27.1096 14.9226 15.9412 11.8814 18.3716 84.9818 29.8763 31.1773 40.0526 Cys-3-GSH_7 36.8676 193.0721 294.9065 62.1677 287.5286 61.5817 37.2164 Cys-3-GSH_8 101.7974 16.1132 Cys-3-GSH_9 121.9525 DSS_1 2579.5945 2423.9021 2653.3281 2437.3298 2534.7426 2558.8866 2622.0075 2397.9565 2548.9204 2579.7738 2480.5059 2335.6435 2560.6231 2616.7431 2580.3779 For_1 147.5046 146.8939 105.6541 147.2239 223.1243 158.0231 77.6167 174.2896 229.9744 86.9837 120.7993 101.8619 219.6420 159.8656 119.9581 Fum_1 6.0039 16.2337 14.1395 7.8047 13.7303 3.4821 13.4787 8.2488 8.2673 Gln-3_1 481.9068 278.7072 373.4466 105.0686 285.5219 153.3191 197.1877 134.8745 175.1739 28.0166 79.0021 104.5607 210.8910 519.1013 170.9613 Gln-3_2 618.1079 357.8193 741.7773 185.3343 170.6500 304.7232 512.6575 490.1692 484.8187 Gln-3_3 3948.3268 409.0514 Gln-4_1 12.7932 22.2609 28.5541 11.4510 20.2862 17.2159 235.9792 9.1313 13.4073 17.1537 8.4315 8.5775 46.4393 60.2318 12.4282 Gln-4_2 38.7332 85.2525 64.9657 46.9558 26.8319 20.1960 29.0669 90.7318 40.2385 58.7601 11.9037 15.2629 215.8714 244.2725 19.2467 Gln-4_3 15.7787 24.9961 43.2175 15.3040 47.3086 31.9448 175.9424 114.6671 187.6020 66.2285 9.1136 13.7418 199.3305 173.9235 28.9609 Gln-4_4 218.6185 363.7084 586.6269 337.3853 431.9434 349.6746 364.2172 12.7012 166.0525 17.1537 85.2902 146.1520 56.5726 72.0902 249.8826 Gln-4_5 230.0940 294.8378 494.3509 220.6399 725.7183 431.2578 200.9921 43.4301 111.6562 192.9733 69.8302 318.8163 Gln-4_6 39.4546 83.6503 164.2850 87.8103 29.0361 17.4206 17.1926 14.8126 16.5261 19.0275 Gln-4_7 99.7143 85.0123 57.8103 42.1875 Gln+Glu-2_1 31.4653 147.1136 155.0471 97.3113 34.9806 36.0739 262.8879 22.2049 88.4719 8.3790 8.5292 18.7435 37.4925 61.2773 32.5835 Gln+Glu-2_10 542.9372 50.8234 76.3052 38.2273 359.3103 Gln+Glu-2_11 11.0837 9.6810 295.9081 9.3922 Gln+Glu-2_2 48.5020 146.4178 186.3513 80.2728 54.4651 42.1945 663.0486 16.7151 53.3147 48.8474 8.6817 40.8251 20.9124 24.1375 35.7759 Gln+Glu-2_3 23.6367 125.2937 179.0259 109.3868 34.7304 25.9049 1057.6601 10.8395 24.8863 37.3870 13.0162 13.3016 25.1177 61.9010 22.4944 Gln+Glu-2_4 43.6826 158.1720 186.0740 161.4435 77.9685 46.1738 2980.3326 16.7615 42.0875 80.4976 116.5818 32.1318 44.7363 86.4731 35.3729 Gln+Glu-2_5 13.3996 102.9041 103.0176 133.6936 24.0359 20.0894 892.6132 135.5383 54.9687 11.9253 10.9811 202.4490 47.1542 37.5973 12.8407 Gln+Glu-2_6 312.0753 91.5215 1128.0532 779.6578 520.0841 307.0645 15.1925 20.3755 809.8723 116.8081 3.9120 303.9703 79.5361 353.1324 Gln+Glu-2_7 15.6987 516.5535 1113.2792 1287.8385 134.5166 192.6236 140.9017 40.1558 172.0234 136.2738 39.4339 289.7614 98.5107 Gln+Glu-2_8 78.7878 17.3079 610.3309 93.6947 519.0064 286.1702 269.1297 131.5436 185.2074 97.3970 18.2952 350.8064 Gln+Glu-2_9 239.2270 2141.7582 12.9733 450.3177 25.3524 56.4992 309.5276 1040.4145 20.6434 Glu-3-a_1 44.6252 13881.4147 218.1494 38.9005 228.7362 176.4617 643.9808 405.3247 47.0058 3775.6459 155.9216 39.4247 93.8401 76.7011 97.6904 Glu-3-a_10 709.7235 469.8384 2777.4470 119.0039 28.1070 Glu-3-a_11 222.3131 334.7246 28.1374 643.3755 Glu-3-a_12 83.0593 Glu-3-a_2 217.3597 153.1354 259.8238 503.4709 168.2510 876.0591 3151.0223 7814.7336 140.3615 176.1841 3238.2687 179.4582 1048.6450 1069.0868 71.6921 Glu-3-a_3 6617.3794 541.5000 1023.5451 11998.0059 622.1677 4148.1690 131.4208 272.3741 6974.3369 1543.6487 160.7956 9420.3246 5852.5169 4884.5923 380.1675 Glu-3-a_4 41.6161 934.4918 5430.0599 77.8921 4632.3399 748.9188 206.3332 232.4503 158.3766 68.4970 183.0441 239.9415 126.3618 168.1448 9526.9652 Glu-3-a_5 411.4658 268.1182 1299.6608 486.1477 1185.8109 502.5567 382.2285 387.6700 277.4352 286.8256 219.3621 255.2863 413.6795 392.4640 Glu-3-a_6 334.6187 503.7629 684.7092 646.7012 828.8944 182.0259 267.8391 234.6287 475.6758 81.7154 184.5639 559.9808 657.9930 25.3672 Glu-3-a_7 301.4950 391.3611 3023.6213 128.6675 164.1338 62.9426 132.8843 196.7606 178.0245 45.4809 124.3500 1193.3114 Glu-3-a_8 83.7310 576.1599 1048.2296 322.4449 220.2715 53.6791 940.9732 286.5863 245.5437 Glu-3-a_9 207.0322 262.6474 211.6967 26.4718 32.4335 469.9826 722.6667 Glu-3-b_1 12.1409 16.9100 124.7092 11.6233 59.5116 13.8232 45.4716 50.5911 7.7090 403.7991 673.9149 1508.7645 22.7244 122.0303 12.3352 Glu-3-b_2 44.2389 60.8704 29.8842 43.8547 19.9998 1225.4639 142.4330 562.3631 32.2245 67.2618 34.6246 44.3625 Glu-3-b_3 159.8410 287.6719 76.6386 197.2054 17.2549 115.0870 94.9953 49.7399 135.2321 1409.6377 Glu-3-b_4 570.0446 296.7834 50.1375 262.8306 42.5103 455.3883 78.0052 1415.4102 132.7278 Glu-3-b_5 821.9459 836.5872 549.6357 44.2546 1124.8037 910.4520 Glu-3-b_6 164.0424 468.3841 Glu-3-b_7 854.5465 Glu-4_1 60.6876 284.6627 28.1553 145.8260 108.8681 142.7099 84.0456 135.9331 10.4695 23.7012 93.3709 84.1151 106.9627 125.0145 Glu-4_10 114.6739 103.4865 88.2462 92.8337 Glu-4_11 179.2014 25.1580 Glu-4_2 58.1042 246.5067 332.6973 40.5220 198.8449 129.3346 46.6211 105.3975 10.9171 23.6741 55.5356 81.5977 76.1729 92.5322 Glu-4_3 56.6996 216.1630 93.1850 174.3533 125.3951 77.2265 36.7753 103.7524 19.9230 18.1456 31.9070 69.3798 106.3144 61.9316 Glu-4_4 87.8819 189.7129 473.1084 146.8612 180.7699 52.1508 23.0357 129.3357 13.1692 294.3690 22.1839 82.5691 133.3116 45.1566 Glu-4_5 65.6932 272.4385 305.5124 153.4109 263.1119 521.3505 353.3551 125.3749 10.4581 15.2715 421.4307 77.6338 124.5589 507.5010 Glu-4_6 84.1150 231.9715 363.5177 279.1672 220.2466 51.2626 12.3718 140.8353 21.4009 93.6289 139.4813 49.6922 Glu-4_7 48.6111 153.1049 546.6704 211.6700 179.9048 35.3552 23.9672 74.8376 59.9032 124.8832 37.8357 Glu-4_8 44.8852 150.7460 365.7926 117.8041 137.5759 75.5988 61.3161 116.7586 Glu-4_9 237.2984 31.7919 74.4263 10.5332 Gly_1 600.4747 1245.8072 1322.6219 863.4356 1021.6447 646.2162 357.2853 316.8731 514.9424 287.4706 242.3273 450.5302 706.4766 662.8130 778.5986 Glycogen_1 247.0004 24.4007 17.8779 28.5414 83.0484 21.2875 169.0558 22.5564 16.0197 94.9908 115.0814 195.1140 14.5142 15.2210 23.5777 Glycogen_2 239.3101 GSH+GSSG-3_1 285.1846 625.2437 653.6570 363.2564 591.3471 203.9912 508.8052 222.1036 513.8532 71.3202 132.2900 302.0982 722.1881 251.7404 596.9668 GSH+GSSG-3_2 419.4528 1136.5676 718.0280 349.8195 306.2149 135.9216 1362.9615 310.5515 660.1900 158.9866 170.2235 387.7592 661.0044 415.0255 691.6733 GSH+GSSG-3_3 502.2050 937.8975 275.3184 757.4473 94.6257 376.6599 87.2395 327.4747 22.0392 211.6208 249.2638 397.2952 24.2682 780.6322 29.0957 GSH+GSSG-3_4 40.7171 55.3210 507.2884 74.9422 224.5961 19.9737 445.2739 107.8195 22.0392 153.4589 130.2740 25.1946 24.2682 25.2778 29.0957 GSH+GSSG-3_5 298.8058 74.9422 156.2192 25.2778 GSH+GSSG-3_6 100.5597 46.8122 32.4037 GSH+GSSG-3_7 57.0068 GSH+GSSG-4_1 6.9036 27.5556 21.0453 16.4764 14.1576 15.8996 22.3686 7.9548 14.3498 6.4834 4.6350 17.6062 11.7548 22.1421 24.4284 GSH+GSSG-4_2 18.8915 55.0662 49.1676 34.6096 5.9024 17.1596 49.9878 29.6208 26.4512 38.1649 12.3380 36.7640 24.2351 59.5986 48.5540 GSH+GSSG-4_3 47.9231 106.2924 98.6307 72.1160 20.0118 44.3890 52.6139 14.8465 65.3847 10.0091 26.2264 29.6444 63.5060 43.9115 38.6908 GSH+GSSG-4_4 35.6054 86.8970 75.5387 58.1487 50.9345 39.1217 46.7863 27.4617 47.4654 58.5318 18.9629 62.4701 38.5664 67.5526 55.7683 GSH+GSSG-4_5 74.7277 181.9983 150.5701 115.4306 40.5549 108.3026 9.2880 17.5387 80.1428 240.3156 32.5197 31.4377 54.4797 30.0775 26.7729 GSH+GSSG-4_6 31.0584 99.2605 91.7859 40.6792 105.7275 36.0641 19.9935 4.8955 38.3368 10.9839 9.5708 21.1898 12.5298 9.4478 GSH+GSSG-4_7 11.7008 40.0430 35.6247 16.0229 28.3993 11.7247 7.6409 15.8665 4.4504 12.3100 GSH+GSSG-4_8 13.4102 12.9732 5.5432 9.9319 7.0632 GSSG-12_1 90.7018 169.5113 234.2912 133.5889 460.9803 36.8647 125.8209 42.2538 103.4808 8.9676 26.3368 25.8814 90.8540 115.5307 271.4518 GSSG-12_2 90.7018 100.9517 234.2912 133.5889 460.9803 36.8647 125.8209 42.2538 103.4808 8.9676 26.3368 25.8814 90.8540 115.5307 271.4518 GSSG-12_3 67.5041 107.6070 132.7329 420.3193 62.1373 38.4789 37.5191 33.0217 84.6615 19.9814 39.7273 38.7657 50.3404 324.6639 271.4518 GSSG-12_4 67.5041 107.6070 132.7329 63.4793 62.1373 38.4789 1284.4124 33.0217 84.6615 19.9814 39.7273 38.7657 50.3404 324.6639 271.4518 GXP-1^_1 49.0489 103.9866 128.7083 69.8881 58.8848 50.2190 37.7519 34.9515 67.4301 13.2277 23.2451 43.5189 47.2175 55.8867 60.6914 GXP-1^_2 41.5580 84.1701 90.3352 92.5818 34.7459 39.3888 29.5192 28.4339 44.8147 13.0592 17.6036 31.9804 46.0756 37.1954 34.3802 Ile_1 28.0623 61.2292 67.9044 50.0943 64.6106 42.8369 24.2002 15.7035 31.3470 26.2843 15.2539 32.4699 34.2278 33.8775 34.9029 Ile_2 33.8092 63.8281 67.4591 50.6011 56.4632 45.8923 27.7124 17.3310 32.6304 21.5146 17.6557 35.5247 31.5307 32.6930 32.8592 Inosine-1^_1 70.6235 114.6950 104.6727 72.3712 41.2404 81.4207 71.4792 73.9633 90.6301 30.3378 42.9145 97.1048 64.5822 96.7166 46.0865 Inosine-1^_2 73.5053 131.1682 108.2395 87.8882 52.8618 86.7062 77.4508 73.3896 98.4551 30.8142 59.0105 102.9383 57.1117 102.1353 49.3231 Lac13C-A_1 331.8290 477.5991 1025.7317 529.5591 874.8982 731.4975 212.5474 204.2341 253.9277 153.2682 231.5246 473.2943 274.9039 243.2773 617.7214 Lac13C-A_2 54.6041 83.2314 2202.7282 70.4330 1691.5719 1397.9424 451.0881 496.9048 48.9605 324.6335 528.8755 1005.1047 50.1782 49.3139 1276.1261 Lac13C-A_3 785.9504 1212.7285 996.0758 1273.1526 862.5932 637.9375 216.7654 225.7180 590.5697 146.8333 249.5628 396.9740 655.7475 608.9652 659.2694 Lac13C-A_4 375.8341 485.6661 1092.5340 594.8601 805.1344 709.3639 198.5136 249.9400 266.2975 190.8354 270.8654 574.5262 293.3603 321.7679 679.3176 Lac13C-A_5 412.5383 536.4530 1977.8935 596.3821 1775.1018 1312.2096 549.6614 469.8302 311.0465 348.8814 511.0940 1005.6158 338.5512 271.1538 1422.9841 Lac13C-A_6 854.5131 1108.1404 139.5507 1254.5693 791.1767 625.2698 198.6345 197.6443 572.1515 138.2504 237.8560 442.1023 648.7361 628.8761 550.7092 Lac13C-A_7 54.0874 106.8786 907.0675 95.6357 49.4775 64.3100 55.9271 Lac13C-A_8 315.6704 349.7979 464.0988 227.8321 228.8127 217.2968 Lac13C-B_1 297.3540 441.8477 892.0225 508.0811 717.4324 680.2686 152.9332 214.4185 189.7897 143.6902 228.3845 405.7212 241.2043 233.5752 558.0844 Lac13C-B_2 68.1542 94.0887 2205.3865 74.7375 1691.5151 1328.4183 445.5176 514.3078 167.0989 416.5830 516.3189 1010.8506 51.3638 53.9418 1316.2155 Lac13C-B_3 749.8646 1185.2012 900.0086 1236.3853 787.6693 637.4864 226.7828 207.2466 523.6986 116.0955 233.5832 438.0685 680.1317 600.5078 591.9820 Lac13C-B_4 362.5680 474.8842 1193.3954 592.3813 803.3663 682.0466 199.9513 263.8253 259.9249 233.7299 286.6492 510.9620 284.6109 298.4359 659.7426 Lac13C-B_5 404.1672 530.0274 1930.0212 572.6115 1631.0272 1255.7998 410.4574 469.0826 304.5676 368.3245 498.9111 1049.3919 313.2553 272.5598 1355.8574 Lac13C-B_6 834.4577 1088.6830 142.8702 1261.5737 754.7681 555.9854 235.8466 210.4912 549.8765 147.5546 222.8945 444.1549 688.9786 578.8891 616.9536 Lac13C-B_7 56.0681 102.3513 849.2617 79.0145 48.6699 54.6853 54.3154 Lac13C-B_8 298.4644 318.7125 490.1889 207.9841 240.1995 199.4551 Lac-2_1 153.4719 413.6857 369.6575 219.3059 95.7763 82.1644 195.5776 70.3111 248.8298 82.1711 92.5668 118.5072 210.9135 296.4825 141.4011 Lac-2_2 455.3991 1347.3078 999.3292 675.8426 279.1005 226.4576 350.3099 228.1225 878.4248 356.4761 372.1649 503.5817 545.3638 1066.0817 389.7139 Lac-2_3 552.2589 1461.3648 1760.6701 1211.2626 689.1500 493.3474 894.5173 329.1025 935.0705 385.2287 411.1886 581.7986 616.1247 1116.4784 666.4396 Lac-2_4 244.5729 695.0371 727.4928 409.2122 384.5714 179.0399 350.0033 120.9579 392.1484 129.5149 128.3024 175.4745 311.4517 365.7038 254.6327 Lac-3_1 1148.2804 3385.1706 2763.7096 1794.3001 1095.9318 846.1148 70951.1794 677.5868 1965.9359 639.7231 784.6777 989.7122 1425.7654 2060.1495 1305.8719 Lac-3_2 1121.4714 3177.8470 3033.3549 2003.1905 1104.1911 917.9714 7172.4904 695.3711 1984.5103 659.4177 820.2557 1113.5291 1356.4563 2048.2202 1295.3750 Lac-3_3 6640.3645 Me-His A_1 37.6650 89.5405 160.0734 111.5081 85.8324 74.8092 63.7833 46.9991 73.0427 33.6664 33.1276 64.3595 77.2176 77.0083 93.2448 Me-His B_1 32.1467 61.1810 89.1803 40.9216 55.1407 45.0265 32.8324 26.9191 39.0733 16.0305 23.1616 38.3034 41.1462 49.5460 50.0712 m-Ins-1_3_1 251.7070 768.6243 932.3906 505.1633 378.4061 433.1356 389.5542 282.8938 662.9109 237.6563 365.3953 533.8542 428.0252 597.0362 552.4716 m-Ins-1_3_2 314.9698 758.7024 1074.8897 638.7878 429.9318 453.4105 414.3706 274.2786 663.7346 286.1633 368.7615 660.6837 528.8278 576.7090 680.0779 m-Ins-1_3_3 415.9418 1065.5066 1419.9316 889.5042 629.7178 634.7791 504.4485 395.7324 963.2980 370.4775 532.3639 811.6642 671.6852 898.0052 826.3560 m-Ins-1_3_4 413.3519 960.8628 1428.5453 818.5447 538.7391 546.9993 570.6149 375.0201 940.8418 276.3660 496.3437 911.1050 659.9531 751.1871 955.1301 m-Ins-2?_1 276.1759 782.5325 1081.2735 545.4360 413.7614 506.2688 538.5142 313.6808 777.2463 293.0269 410.8317 656.9861 525.5013 623.2372 615.3196 m-Ins-2?_2 571.7554 1760.8381 2298.6272 1140.0620 900.8363 958.6543 3675.7202 632.8360 1519.3381 599.3045 881.7078 1361.9018 1008.1518 1353.7570 1410.2886 m-Ins-2?_3 352.3564 915.9819 1373.3579 603.1554 495.2999 522.9653 307.4627 752.3816 437.8819 425.7857 784.7117 639.5241 667.1552 755.9993 NAD+-A1^_1 20.5233 81.8001 49.8830 52.0041 13.2171 23.8403 27.7494 14.3896 43.1927 3.2866 14.4077 28.8720 26.7068 43.6101 39.6226 NAD+-A1^_2 18.5268 71.4165 65.8538 28.4034 24.6145 24.0429 26.6901 11.8666 38.9589 12.0456 13.9587 36.1746 27.8128 37.5074 48.9127 NAD+-A1^_3 14.9213 NAD+-N1^_1 22.4356 107.3095 86.8565 60.9853 31.1619 34.0256 18.7301 44.8967 4.9524 15.0883 27.6139 27.9248 42.8271 33.3925 NAD+-N1^ 13C-B_1 14.7318 18.6507 NAD+-N1^_2 16.0381 101.6765 60.4031 47.7242 20.8605 17.4670 43.8653 3.5349 15.8404 35.9027 31.4933 35.0929 46.1080 NAD-N2_1 67.2848 250.3890 275.3807 194.4519 178.3334 106.3042 112.2938 66.8007 148.6720 47.8786 62.2572 105.5069 129.0821 141.5238 174.0901 NAD-N6_1 28.0655 134.4124 143.4125 106.5350 59.5180 51.4205 47.0990 9.0788 81.0660 16.9283 17.5175 56.9730 56.2944 56.4360 79.6850 NAD-N6_2 38.4973 125.7520 115.1117 109.6407 79.8318 51.9548 40.9622 15.7903 71.8101 16.9864 25.4123 49.8666 46.9459 73.0336 97.2329 NAD-N6_3 24.3227 NADP-N2_1 3.0893 22.9802 17.3235 15.8711 21.7757 6.7862 3.1012 4.7669 5.9682 4.0522 1.0033 3.6764 10.1584 12.9726 17.7829 Nicotin-2_1 20.8671 24.2989 50.2944 15.0011 28.9518 25.0891 4.1335 47.2723 25.0928 13.3562 17.8475 20.1831 10.8799 11.7573 10.4186 Nicotin-2_2 28.4882 24.1986 47.7179 23.4597 20.0177 26.2186 6.9731 14.5145 9.1723 10.6614 10.1557 16.8481 19.3742 12.9674 Nicotin-5_1 22.2595 14.0765 30.1448 6.1861 20.9622 14.7631 13.3583 22.3121 6.5599 1.7267 18.1939 8.1102 3.9519 9.7828 2.1782 Nicotin-5_2 20.9413 34.8030 30.4636 18.1212 11.2110 14.6695 20.0035 15.5754 8.6019 0.9166 20.8233 9.7547 1.9693 15.8936 1.2453 Nicotin-5_3 12.3530 34.8030 38.2443 12.9292 27.3788 15.4012 5.9525 14.5082 8.1503 1.8554 5.7235 6.0165 5.6866 10.6414 1.7808 Nicotin-5_4 24.2156 28.1600 33.5548 7.7022 13.6226 11.6457 4.9071 23.8525 9.4214 2.2041 8.6259 5.6158 2.5514 10.6875 1.7292 Nicotin-6_1 23.3798 27.3883 60.2379 27.3631 23.0116 22.7478 2.2177 12.6662 21.4483 10.9240 9.2045 21.6258 18.2797 18.1018 15.7006 Nicotin-6_2 26.2770 33.1583 45.9177 26.8466 25.6039 27.4249 3.1467 17.6638 29.2685 8.1755 18.6653 16.8991 12.9556 17.3071 8.9026 Phe-2_6_1 10.1595 14.5315 20.2196 21.8156 11.0804 11.6118 20.8314 7.1491 8.2470 Phe-2_6_2 10.1595 14.5315 19.7822 21.8156 11.0804 11.4924 17.9292 7.1491 8.2470 Phe-3_5_1 22.1464 38.8681 51.9500 37.3389 32.0248 23.9042 18.0805 25.1406 14.9562 14.0266 7.1596 14.1346 12.3518 11.7534 25.7166 Phe-3_5_2 24.2609 45.6048 58.4536 38.5605 40.3153 39.2922 21.5825 15.0872 23.7347 10.8705 11.6604 23.1809 17.6260 23.5241 33.4682 Phe-3_5_3 10.4959 17.4392 22.8822 14.2961 22.5232 13.1392 16.2656 11.3778 16.1078 2.6401 8.0218 8.1981 14.2496 14.9030 8.7742 pyruvate-3_1 15.1820 31.3261 28.5455 21.7439 20.1160 15.2455 6.6160 25.6342 13.5717 7.2860 8.3363 16.3684 19.4336 16.1272 Succinate-2_3_1 142.5069 376.3090 358.7417 256.1390 131.4074 95.5495 165.3858 60.9444 250.6287 77.0966 81.3237 125.0177 217.2538 221.7298 168.9590 Tau-1 (SCH2)_1 1571.7337 3274.5502 3724.5977 2390.0388 2623.9699 1763.6972 1608.6925 1098.6028 1802.5210 731.3989 1049.4372 1639.8631 1668.8161 1701.8274 1881.3731 Tau-1 (SCH2)_2 3795.9488 6967.2319 8967.3586 5682.9249 6240.1825 3974.3439 2837.6564 2531.4871 4076.8507 1746.4998 2441.9679 4105.9205 3692.4168 3908.1090 4511.5746 Tau-1 (SCH2)_3 2579.5358 4591.4330 6605.1356 3944.4373 4252.9564 2985.0422 2258.3812 1872.9540 3289.4967 1392.5551 1965.3946 3160.1232 2804.4618 2994.2681 3585.6204 Tau-2 (NCH2)_1 2006.0563 3915.4971 4826.2488 3313.6316 3383.9105 2315.3032 1584.7118 1400.2651 2229.6441 958.1827 1365.9230 2175.2174 2006.4447 2005.7446 2381.0974 Tau-2 (NCH2)_2 3561.5164 6486.8549 8694.9047 5603.5528 6139.8370 4071.7655 2811.3142 2470.0988 3797.6093 1758.1268 2352.6472 3842.9562 3609.3736 3514.1746 4310.9943 Tau-2 (NCH2)_3 1522.8005 2722.8460 3804.7077 2367.8261 2681.2621 1777.7979 1197.3449 1098.0969 1677.9980 728.3769 1024.1288 1690.9527 1671.1539 1593.3570 1896.1941 Tris_1 1938.2697 1932.6168 1710.0949 1716.7649 1768.9548 1483.4673 1756.6167 1739.3343 1908.5884 1989.4755 890.2384 1682.7070 1742.8021 1634.4201 Trp-4_1 30.4169 69.1074 48.3467 45.8747 19.7871 22.5284 16.4061 17.0152 31.8159 3.3467 14.8190 31.4827 30.4325 32.8709 39.8424 Trp-4_2 19.7306 70.0991 58.2272 45.9379 29.4393 16.9767 22.5669 19.9942 30.7220 6.2685 16.9983 44.3829 29.7958 36.5155 43.5402 Tyr-2_6_1 29.1706 61.1874 38.3912 58.5378 27.5539 32.6651 20.8174 17.9693 33.7948 18.4840 13.6714 41.4473 25.5050 22.4732 42.9853 Tyr-2_6_2 34.2795 60.4909 37.6330 58.0591 29.6325 30.4680 21.7618 19.6996 36.8564 17.3340 15.8084 42.6888 24.0700 25.4088 50.7545 Tyr-3_5_1 28.0544 53.7933 26.4416 47.7228 26.6158 30.0838 283.7523 9.9501 20.4166 11.6138 10.8973 32.4124 19.2823 16.8795 34.7068 Tyr-3_5_2 29.0218 54.5921 28.8060 51.8260 21.3304 25.3771 354.2006 12.4688 28.6085 15.8338 10.2438 35.1636 20.4970 21.0539 42.2369 UXP-1^_1 77.3035 202.5884 172.2934 142.2156 131.8394 96.1863 64.4555 37.5515 79.6065 14.8456 31.7549 88.4606 68.9645 75.6798 95.4241 UXP-1^_2 117.8748 196.2818 373.2806 149.3623 154.8663 170.3104 77.8910 112.9026 95.9589 25.3055 25.3243 109.9546 166.3456 84.7115 91.8084 UXP-5_1 55.3991 196.8805 76.4485 71.3432 34.8127 114.2985 70.5612 65.2432 93.0017 14.7441 31.5311 65.6336 60.1868 77.5805 63.5797 UXP-5_2 12.5733 23.4983 30.2806 44.4797 41.3138 16.0067 20.6935 14.7654 10.9014 5.6534 6.0621 10.4866 21.0671 13.2881 16.3515 UXP-5_3 25.1144 74.0775 33.7261 19.1812 31.1582 39.6312 10.9672 15.7868 29.8647 28.2350 27.0593 18.5524 UXP-5_4 44.1480 13.7902 UXP-5_5 13.7759 UXP-5_6 25.8673 UXP-6_1 14.2393 28.0489 22.6010 23.7489 4.9698 7.9456 10.3603 16.3675 17.9911 6.1725 12.1056 19.8284 18.9390 24.6005 17.8849 UXP-6_2 13.9170 30.1392 15.8883 12.7872 5.6373 11.4270 15.3649 18.3148 18.0092 4.2235 9.3414 22.2345 21.2592 24.2740 16.0901 Val-B_1 87.5368 124.1515 146.5900 109.4070 134.1443 90.2298 57.2878 49.0022 79.8505 43.4239 44.3386 85.4110 58.1657 56.3174 90.7865 Val-B_2 58.4031 115.6247 126.9804 114.8856 138.1210 95.0976 60.3049 40.1723 71.6211 39.4843 43.1784 89.0353 57.0505 56.2607 88.9683 NMR_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant Ace-2_1 aGlc_1 aGlc_2 Ala13C-A_1 Ala13C-A_2 Ala13C-A_3 Ala13C-A_4 Ala13C-A_5 Ala13C-A_6 Ala13C-B_1 Ala13C-B_2 Ala13C-B_3 Ala13C-B_4 Ala13C-B_5 Ala13C-B_6 Ala-3_1 Ala-3_2 Asp-3b_1 Asp-3b_2 Asp-3b_3 Asp-3b_4 AXP-1'_1 AXP-1' 13C-A_1 AXP-1' 13C-A_2 AXP-1' 13C-B_1 AXP-1'_2 AXP-1'_3 AXP-1'_4 AXP-1'_5 AXP-2_1 AXP-2_2 AXP-8_1 AXP-8_2 bGlc_1 bGlc 13C-A_1 bGlc 13C-A_2 bGlc 13C-A_3 bGlc_2 Creat_1 Creat-P_1 CXP-6_1 Cys-3-GSH_1 Cys-3-GSH_2 Cys-3-GSH_3 Cys-3-GSH_4 Cys-3-GSH_5 Cys-3-GSH_6 Cys-3-GSH_7 Cys-3-GSH_8 Cys-3-GSH_9 DSS_1 For_1 Fum_1 Gln-3_1 Gln-3_2 Gln-3_3 Gln-4_1 Gln-4_2 Gln-4_3 Gln-4_4 Gln-4_5 Gln-4_6 Gln-4_7 Gln+Glu-2_1 Gln+Glu-2_10 Gln+Glu-2_11 Gln+Glu-2_2 Gln+Glu-2_3 Gln+Glu-2_4 Gln+Glu-2_5 Gln+Glu-2_6 Gln+Glu-2_7 Gln+Glu-2_8 Gln+Glu-2_9 Glu-3-a_1 Glu-3-a_10 Glu-3-a_11 Glu-3-a_12 Glu-3-a_2 Glu-3-a_3 Glu-3-a_4 Glu-3-a_5 Glu-3-a_6 Glu-3-a_7 Glu-3-a_8 Glu-3-a_9 Glu-3-b_1 Glu-3-b_2 Glu-3-b_3 Glu-3-b_4 Glu-3-b_5 Glu-3-b_6 Glu-3-b_7 Glu-4_1 Glu-4_10 Glu-4_11 Glu-4_2 Glu-4_3 Glu-4_4 Glu-4_5 Glu-4_6 Glu-4_7 Glu-4_8 Glu-4_9 Gly_1 Glycogen_1 Glycogen_2 GSH+GSSG-3_1 GSH+GSSG-3_2 GSH+GSSG-3_3 GSH+GSSG-3_4 GSH+GSSG-3_5 GSH+GSSG-3_6 GSH+GSSG-3_7 GSH+GSSG-4_1 GSH+GSSG-4_2 GSH+GSSG-4_3 GSH+GSSG-4_4 GSH+GSSG-4_5 GSH+GSSG-4_6 GSH+GSSG-4_7 GSH+GSSG-4_8 GSSG-12_1 GSSG-12_2 GSSG-12_3 GSSG-12_4 GXP-1'_1 GXP-1'_2 Ile_1 Ile_2 Inosine-1'_1 Inosine-1'_2 Lac13C-A_1 Lac13C-A_2 Lac13C-A_3 Lac13C-A_4 Lac13C-A_5 Lac13C-A_6 Lac13C-A_7 Lac13C-A_8 Lac13C-B_1 Lac13C-B_2 Lac13C-B_3 Lac13C-B_4 Lac13C-B_5 Lac13C-B_6 Lac13C-B_7 Lac13C-B_8 Lac-2_1 Lac-2_2 Lac-2_3 Lac-2_4 Lac-3_1 Lac-3_2 Lac-3_3 Me-His A_1 Me-His B_1 m-Ins-1,3_1 m-Ins-1,3_2 m-Ins-1,3_3 m-Ins-1,3_4 m-Ins-2?_1 m-Ins-2?_2 m-Ins-2?_3 NAD+-A1'_1 NAD+-A1'_2 NAD+-A1'_3 NAD+-N1'_1 NAD+-N1' 13C-B_1 NAD+-N1'_2 NAD-N2_1 NAD-N6_1 NAD-N6_2 NAD-N6_3 NADP-N2_1 Nicotin-2_1 Nicotin-2_2 Nicotin-5_1 Nicotin-5_2 Nicotin-5_3 Nicotin-5_4 Nicotin-6_1 Nicotin-6_2 Phe-2,6_1 Phe-2,6_2 Phe-3,5_1 Phe-3,5_2 Phe-3,5_3 pyruvate-3_1 Succinate-2,3_1 Tau-1 (SCH2)_1 Tau-1 (SCH2)_2 Tau-1 (SCH2)_3 Tau-2 (NCH2)_1 Tau-2 (NCH2)_2 Tau-2 (NCH2)_3 Tris_1 Trp-4_1 Trp-4_2 Tyr-2,6_1 Tyr-2,6_2 Tyr-3,5_1 Tyr-3,5_2 UXP-1'_1 UXP-1'_2 UXP-5_1 UXP-5_2 UXP-5_3 UXP-5_4 UXP-5_5 UXP-5_6 UXP-6_1 UXP-6_2 Val-B_1 Val-B_2 METABOLITES_END #END