#METABOLOMICS WORKBENCH huntermoseley_20200822_092723 DATATRACK_ID:2149 STUDY_ID:ST001466 ANALYSIS_ID:AN002441 PROJECT_ID:000000 VERSION 1 CREATED_ON August 26, 2020, 5:50 pm #PROJECT PR:PROJECT_TITLE Metabolomics of lung injury after allogeneic hematopoietic cell transplantation PR:PROJECT_SUMMARY Allogeneic hematopoietic cell transplantation (allo-HCT) is a potentially PR:PROJECT_SUMMARY curative treatment option for a variety of hematological malignancies. PR:PROJECT_SUMMARY Interactions between the donor immune system and the patient tissue result in a PR:PROJECT_SUMMARY disease, called GVHD. The pathophysiology of acute GVHD can be hypothesized in PR:PROJECT_SUMMARY three sequential phases: cytokine storm and activation of the antigen-presenting PR:PROJECT_SUMMARY cells (APC), donor T cell activation and effector cell phase. Idiopathic PR:PROJECT_SUMMARY pneumonia syndrome (IPS) is one of the most deleterious complications after PR:PROJECT_SUMMARY allogeneic HCT and is considered not only to be related to conditioning regimen PR:PROJECT_SUMMARY toxicity but also represents an end organ damage caused by allo-reactive T PR:PROJECT_SUMMARY cells, therefore making the lung susceptible to a two-pronged attack, one of PR:PROJECT_SUMMARY which overlaps with GVHD causing other target organ injury. IPS results in PR:PROJECT_SUMMARY mortality of up to 90% of patients. We will use a murine model of IPS and GVHD PR:PROJECT_SUMMARY which is well established in our group, and in which disease evolves either PR:PROJECT_SUMMARY across disparities in major histocompatibility complex (MCH) class I and II, PR:PROJECT_SUMMARY minor histocompatibility antigens (miHags) or both. Metabolomics changes PR:PROJECT_SUMMARY following syngeneic and allogeneic HCT at post-transplantation Days +7 (cytokine PR:PROJECT_SUMMARY storm phase) and Days +42 (cellular effector phase) are compared to baseline PR:PROJECT_SUMMARY wild-type (naive) controls. Prior to analysis, naïve - and experimental mice PR:PROJECT_SUMMARY (N=3 from each group) were fed with semi-liquid diet supplemented with tracers PR:PROJECT_SUMMARY (13C6-glucose ) over 24 hours. At the end of 7 days or 42 days, respectively, PR:PROJECT_SUMMARY feces and aGVHD target organs (colon, liver and lung) were collected from all PR:PROJECT_SUMMARY groups and further processed and / or analyzed. We expect to reveal metabolic PR:PROJECT_SUMMARY pathways affected after allo-HCT which contribute to immune cell mediated lung PR:PROJECT_SUMMARY injury (IPS) and will potentially identify different metabolic pathways in other PR:PROJECT_SUMMARY GVHD target organs. PR:INSTITUTE University of Kentucky PR:DEPARTMENT Markey Cancer Center, Hematology and Blood and Marrow Transplant 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 #STUDY ST:STUDY_TITLE Metabolomics of lung injury after allogeneic hematopoietic cell transplantation ST:STUDY_TITLE Spleen - NMR HSQC 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 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 09_C2-0_Spleen_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_Spleen_allogenic_42days_170427_UKy_GCH_rep1; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage9']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.7538; weight%units=g; lineage_4=09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-protein; protein_weight=-; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=09_C2-0_13C6-Glc_UKy_GCH_Ms_spleen_gHSQCAD_01.fid/fid SUBJECT_SAMPLE_FACTORS - 10_B1-0_Spleen_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_Spleen_syngenic_7days_170427_UKy_GCH_rep1; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage10']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.7457; weight%units=g; lineage_4=10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-protein; protein_weight=-; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=10_B1-0_13C6-Glc_UKy_GCH_Ms_spleen_gHSQCAD_01.fid/fid SUBJECT_SAMPLE_FACTORS - 15_C1-20_Spleen_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_Spleen_allogenic_7days_170427_UKy_GCH_rep3; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage15']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.6794; weight%units=g; lineage_4=15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-protein; protein_weight=-; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=15_C1-20_13C6-Glc_UKy_GCH_Ms_spleen_gHSQCAD_01.fid/fid SUBJECT_SAMPLE_FACTORS - 08_C1-2_Spleen_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_Spleen_allogenic_42days_170427_UKy_GCH_rep2; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=08_C1-2_Spleen_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage8']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.8232999999999999; weight%units=g; lineage_4=08_C1-2_Spleen_allogenic_42days_170427_UKy_GCH_rep2-protein; protein_weight=-; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=08_C1-2_13C6-Glc_UKy_GCH_Ms_spleen_gHSQCAD_01.fid/fid SUBJECT_SAMPLE_FACTORS - 03_A2_Spleen_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=-; lineage_2=03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage3']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.8131000000000002; weight%units=g; lineage_4=03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-protein; protein_weight=-; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=03_A2_13C6-Glc_UKy_GCH_Ms_spleen_gHSQCAD_01.fid/fid SUBJECT_SAMPLE_FACTORS - 05_B1_Spleen_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_Spleen_syngenic_42days_170427_UKy_GCH_rep2; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage5']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.8440000000000001; weight%units=g; lineage_4=05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-protein; protein_weight=-; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=05_B1_13C6-Glc_UKy_GCH_Ms_spleen_gHSQCAD_01.fid/fid SUBJECT_SAMPLE_FACTORS - 11_B1-1_Spleen_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_Spleen_syngenic_7days_170427_UKy_GCH_rep2; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage11']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.7434; weight%units=g; lineage_4=11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-protein; protein_weight=-; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=11_B1-1_13C6-Glc_UKy_GCH_Ms_spleen_gHSQCAD_01.fid/fid SUBJECT_SAMPLE_FACTORS - 02_A1_Spleen_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=-; lineage_2=02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage2']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.8049000000000002; weight%units=g; lineage_4=02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-protein; protein_weight=-; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=02_A1_13C6-Glc_UKy_GCH_Ms_spleen_gHSQCAD_01.fid/fid SUBJECT_SAMPLE_FACTORS - 07_C1-1_Spleen_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_Spleen_allogenic_42days_170427_UKy_GCH_rep1; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage7']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.7766999999999997; weight%units=g; lineage_4=07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-protein; protein_weight=-; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=07_C1-1_13C6-Glc_UKy_GCH_Ms_spleen_gHSQCAD_01.fid/fid SUBJECT_SAMPLE_FACTORS - 06_B2_Spleen_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_Spleen_syngenic_42days_170427_UKy_GCH_rep3; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage6']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.8069000000000002; weight%units=g; lineage_4=06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-protein; protein_weight=-; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=06_B2_13C6-Glc_UKy_GCH_Ms_spleen_gHSQCAD_01.fid/fid SUBJECT_SAMPLE_FACTORS - 14_C1-2_Spleen_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_Spleen_allogenic_7days_170427_UKy_GCH_rep2; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage14']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.3402; weight%units=g; lineage_4=14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-protein; protein_weight=-; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=14_C1-2_13C6-Glc_UKy_GCH_Ms_spleen_gHSQCAD_01.fid/fid SUBJECT_SAMPLE_FACTORS - 04_B0_Spleen_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_Spleen_syngenic_42days_170427_UKy_GCH_rep1; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage4']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.7723999999999998; weight%units=g; lineage_4=04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-protein; protein_weight=-; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=04_B0_13C6-Glc_UKy_GCH_Ms_spleen_gHSQCAD_01.fid/fid SUBJECT_SAMPLE_FACTORS - 12_B1-2_Spleen_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_Spleen_syngenic_7days_170427_UKy_GCH_rep3; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage12']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.7406; weight%units=g; lineage_4=12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-protein; protein_weight=-; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=12_B1-2_13C6-Glc_UKy_GCH_Ms_spleen_gHSQCAD_01.fid/fid SUBJECT_SAMPLE_FACTORS - 13_C1-1_Spleen_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_Spleen_allogenic_7days_170427_UKy_GCH_rep1; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage13']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.3022; weight%units=g; lineage_4=13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-protein; protein_weight=-; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=13_C1-1_13C6-Glc_UKy_GCH_Ms_spleen_gHSQCAD_01.fid/fid SUBJECT_SAMPLE_FACTORS - 01_A0_Spleen_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=-; lineage_2=01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1; protocol.id=['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']; lineage_3=01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage1']; replicate=1; replicate%type=analytical; type=cell_extract; weight=0.8091999999999997; weight%units=g; lineage_4=01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-protein; protein_weight=-; protein_weight%units=mg; protocol.id=['protein_extraction']; RAW_FILE_NAME=01_A0_13C6-Glc_UKy_GCH_Ms_spleen_gHSQCAD_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. Tissue is SP:SAMPLEPREP_SUMMARY frozen in liquid nitrogen to stop metabolic processes. Protein extraction and SP:SAMPLEPREP_SUMMARY quantification. SP:SAMPLEPREP_PROTOCOL_ID polar_extraction; frozen_tissue_grind; tissue_quench; protein_extraction SP:SAMPLEPREP_PROTOCOL_FILENAME 4B_Extract_Polar_Lipid_Prot_Fan_070417.pdf; 4D_17Jun4_Fan_Prot_Quant.pdf #ANALYSIS AN:ANALYSIS_TYPE NMR #NMR NM:INSTRUMENT_NAME Agilent 600 NM:INSTRUMENT_TYPE Agilent 600 NM:NMR_EXPERIMENT_TYPE HC-HSQC 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 gHSQCAD 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 normalized peak area NMR_METABOLITE_DATA_START Samples 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A 08_C1-2_Spleen_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A Factors Treatment Protocol:allogenic Treatment Protocol:syngenic Treatment Protocol:allogenic Treatment Protocol:allogenic Treatment Protocol:naive Treatment Protocol:syngenic Treatment Protocol:syngenic Treatment Protocol:naive Treatment Protocol:allogenic Treatment Protocol:syngenic Treatment Protocol:allogenic Treatment Protocol:syngenic Treatment Protocol:syngenic Treatment Protocol:allogenic Treatment Protocol:naive AXP-1'_1 43.30035980919269 264.811117523062 305.4856252594037 8.31266 96.26265016228704 74.63821187891017 133.8061470592733 86.48388328026059 74.42772318053561 190.1369416442861 264.242151302088 116.1807173752516 137.4699322807987 160.6103762743887 45.79342025797174 AXP-2_1 3.289557 44.38993554781844 116.9778719133281 0.733214 2.946249 12.06420723217096 28.19169551365748 3.324198 10.93422 30.55557245730884 92.19674174295989 11.597999 24.31315459159563 59.64832783371462 2.849423 AXP-8_1 0.290052 0.355764 53.30121168918659 1.335498 0.378145 0.850915 0.336977 0.347251 0.397714 0.358567 25.306891 0.338414 0.320839 0.360402 0.320377 Ace-2_1 27.24307038080028 41.65328974948655 9.442118288272832 15.14233337605246 21.03330568574635 29.41778457704474 11.38025940049467 16.22671737181707 22.84950121981898 Ala-3_1 9.238230333333332 73.09062191528871 187.044259615741 2.744969666666667 36.44873645568463 23.5838137551188 38.52205104619467 33.75409439264273 28.84825637216088 76.62790119322428 170.2277000998608 42.83834702482497 70.32161267882837 77.93359676916195 25.51520322913744 Ala-3_2 11.10174266666667 55.31642291575017 152.2975463825626 2.523432333333333 23.42288277982652 21.33052056476641 34.18130375838182 29.78201835758398 47.35819895812147 123.8600706601058 129.4444116505554 27.55543353176106 46.95079977272129 76.88914728296824 Asp-3a_1 5.332393 41.61730493936282 125.2065661396575 45.07134674846114 11.107255 32.22864489958108 18.513172 10.7108 68.30912757948848 120.8396158652815 53.30524466350515 28.314254 67.32388772037778 24.955227 Asp-3a_2 6.663481 28.1326228502759 79.53441538042571 29.63004059039303 11.377641 23.01169043312481 20.359497 18.524597 61.77834874310633 77.87106336408561 30.46126543170628 33.457427 54.15599708212521 7.197733 Asp-3a_3 5.946258 42.78112025455265 147.0514892670363 43.06519544452912 21.872259 36.15704678768813 18.128164 13.366912 85.22983213891023 139.6454301730982 47.03232969985041 9.848855 65.83164075523003 13.925015 Asp-3a_4 10.605069 36.3090803905299 92.0746339267511 29.97398375571726 16.911309 28.79826246944847 31.084707 29.680792 73.69181671972434 99.18013454461682 48.49762991098264 25.563529 60.64729641911666 6.464008 Asp-3b_1 17.55324978876997 81.29294451880371 240.0104262049578 87.76748553407337 39.37753514729673 56.03749284125491 52.2806522308469 44.43327238916301 130.5514679648061 235.9937135061004 97.75237077040738 59.08274151018466 128.5911637578879 27.02938013837685 Asp-3b_2 19.87838145428877 50.87403082599418 172.1017903220361 52.08116555484613 34.91850861464518 48.63536337891019 44.48533519180938 40.41815656300137 120.0158069919051 160.8984130746558 69.0159156014233 42.57838290912783 93.74437082969969 25.31503459370405 DSS_1 4.048137691079045 3.146288275471876 4.239427608301581 3.41621659056967 4.651543791369178 3.404140698716514 3.620065711222273 4.072582444349746 3.4963823266406 3.699240993098655 4.094154664460683 3.670908366190657 3.629973043633947 4.262150585355587 2.71213135925789 GSH+GSSG-3_1 56.66819185433668 117.1190313771457 21.62992 100.8120655 73.942589 78.3365611218772 147.7361566698154 44.77072530919591 206.0654894990105 GSH+GSSG-3_2 60.5644425721975 GSH+GSSG-4_1 3.11645725 60.12430937631013 34.64272965851455 19.62724609240739 37.90344578293513 8.1969845 14.831192 49.12039153313106 90.11962164703303 27.7858264522673 21.68546394378807 47.64134752622166 7.73667675 GSH+GSSG-4_2 45.60714926161712 GSH-8_1 47.07889907488477 GSSG-12_1 76.18933488872689 100.5809127601863 57.85752297168496 103.640663365579 68.37986767895143 Gln+Glu-2_1 50.13801900000001 370.53678 18.440166 124.307512 74.42312 138.0283486666667 92.589111 125.1385913333333 227.2824066666667 42.07182066666667 138.5224016666667 86.98536933333332 287.2453083333333 46.49874 Gln+Glu-2_2 7.517161333333333 277.9125426666666 25.301037 206.8848333333333 Gln+Glu-2_3 111.4131936666667 104.7054533333333 Gln+Glu-2_4 54.50101733333333 Gln-4_1 30.00295826107572 18.14561688854901 Gln-4_2 11.95123126277259 Glu-3-a_1 82.99772006757767 445.7499920078165 93.87123748809799 253.7333182117619 180.1358468690186 492.4447391053826 213.6787507122189 144.2910156572232 80.10741877730503 90.03983588688193 174.1797745150545 286.3539245746412 74.98721013302638 108.8569089646088 Glu-3-a_2 196.9672473253042 92.54678846160246 175.5900679756735 61.4996849924618 116.5910138259492 Glu-3-a_3 184.9779886964542 133.4387257318932 190.1537140576888 31.42542184764878 113.3289942926478 Glu-3-a_4 146.5574700169495 76.6247547376434 144.1320745576087 174.2688737020634 Glu-3-a_5 1352.610908300014 200.3859002685867 1483.232171221974 Glu-3-b_1 127.781755681675 213.1745801658234 358.4064815361867 341.9097400234457 212.39343 363.700129 181.585732 365.2109523998902 278.2126021789539 362.8913083149645 454.5589993006345 367.6166077584306 385.0643029848577 133.0858748886714 Glu-3-b_2 342.7124094689245 322.3951074092382 338.9440991631351 366.7252892397043 68.74331899397804 Glu-4_1 44.60584576981277 116.1170110294308 722.816066631982 151.6620465895114 65.00278831013229 94.42199098685683 115.2090736101344 70.75446739329251 398.8362283288064 620.4078438509478 153.9636742807743 135.2171467748926 318.3624893004074 50.42246509686699 Gly_1 11.07972955451874 70.3756799651446 82.7648211928736 28.01646390822803 15.03578778342307 39.7101196894579 25.44473313517074 22.29039459391184 55.0866418578272 73.9937533733579 28.31154127754727 28.36262069084885 55.05543884029475 13.03221235953754 Glycogen_1 8.326369 93.09087052040788 35.731561 5.85948 0.417041 0.295709 0.922573 11.704233 6.850636 37.239229 Lac-2_1 38.605716 115.238623 150.961061 80.519925 3.844191 49.132178 58.650942 43.033189 79.316656 183.440995 36.186305 63.051765 83.276079 29.195453 Lac-2_2 35.335832 133.875096 199.516186 144.621688 74.210276 65.546979 82.176026 128.082679 184.188252 41.536367 72.86464 118.457125 30.613261 Lac-3_1 46.48641620432544 338.8350435178018 660.7085617515979 16.55977233333333 155.1115663835291 98.70687014320332 172.5535169721271 116.8382803450431 132.3306254716161 286.8080881037279 495.834217591435 154.5240487767464 247.6452862255387 349.665596542691 85.18377828953957 Lac-3_2 46.84359456664414 266.1565208310965 435.457668601025 19.29803266666667 84.56818458226284 94.84860699449264 131.6786328862596 102.4829368085483 245.0885774557095 286.7220460928339 372.6342912078994 76.03103756183593 141.197480155217 258.2106810020677 33.81293741126469 NAD+-A1'_1 3.384189 3.288207 1.916462 1.601879 3.719692 11.610896 14.717706 3.304297 NAD+-N1'_1 3.957233 74.00636146435203 95.10363296157286 0.768036 42.60580990616699 10.214372 26.1484564484964 18.561374 16.768076 75.69225080559839 88.04073382589753 42.37962050843062 19.445759 68.03664952777724 3.580427 Succinate-2,3_1 3.20290325 10.36743806476383 21.50581047814261 6.25549263891505 3.561910264246425 4.694904887035067 6.115780550491689 5.16501325342293 20.04321804205665 18.93846192958107 7.716105128351188 6.392043813576626 13.0816114259595 4.79665575 UXP-1'_1 10.156729 75.27095676947697 150.63960484512 3.86502 12.716928 19.935377 27.338505 18.637995 43.715315 87.04239590843692 131.3683169582341 37.57629676411187 41.08240610001231 76.45280457706527 5.854171 aGlc_1 3.713094285714286 193.9547164963685 61.75496571428572 9.309988571428573 67.64782857142858 10.70168285714286 72.67973142857144 62.67406285714286 68.9869742857143 148.9307657142857 76.99847714285714 50.9076 32.75374571428571 0.27206 aGlc_2 4.027025714285714 5.098737142857144 bGlc_1 17.27638307692308 145.7098923076923 249.4317507692308 53.33707076923077 72.28307538461537 130.7133630769231 63.4487323076923 45.45720307692307 179.6965476923077 101.73198 79.12420923076924 66.82378307692308 101.73198 18.22338461538461 bGlc_2 12.41298307692308 80.31500307692308 5.419572307692308 2.110607692307692 36.14831692307692 56.57687076923077 76.93075692307693 4.426146153846154 NMR_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name base_inchi isotopic_inchi peak_description peak_pattern proton_count representative_inchi transient_peak transient_peak%type AXP-1'_1 ['InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1', ' InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1', ' InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1'] ['InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1/i7H,10+1H/fC10H12N5O7P/h11H2/q-2', ' InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1/i7H,10+1H/fC10H12N5O10P2/h11H2/q-3', ' InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1/i7H,10+1H/fC10H12N5O13P3/h11H2/q-4'] ['[1H31:13C10]HResonance + [1H31:1H30]J3HH', ' [1H35:13C10]HResonance + [1H35:1H34]J3HH', ' [1H39:13C10]HResonance + [1H39:1H38]J3HH'] 1 ['InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1', ' InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1/fC10H12N5O10P2/h11H2/q-3', ' InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1'] 1 integer AXP-2_1 ['InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1', ' InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1', ' InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1'] ['InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1/i2+1H/fC10H12N5O7P/h11H2/q-2', ' InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1/i2+1H/fC10H12N5O10P2/h11H2/q-3', ' InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1/i2+1H/fC10H12N5O13P3/h11H2/q-4'] ['[1H26:13C2]Hresonance', ' [1H30:13C2]Hresonance', ' [1H34:13C2]Hresonance'] 1 ['InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1', ' InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1/fC10H12N5O10P2/h11H2/q-3', ' InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1'] 1 integer AXP-8_1 ['InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1', ' InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1', ' InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1'] ['InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1/i3+1H/fC10H12N5O7P/h11H2/q-2', ' InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1/i3+1H/fC10H12N5O10P2/h11H2/q-3', ' InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1/i3+1H/fC10H12N5O13P3/h11H2/q-4'] ['[1H27:13C3]Hresonance', ' [1H31:13C3]Hresonance', ' [1H35:13C3]Hresonance'] 1 ['InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1', ' InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1/fC10H12N5O10P2/h11H2/q-3', ' InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1'] 1 integer Ace-2_1 InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1 InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1H3/fC2H3O2/q-1 ['[1H5', '1H6', '1H7:13C1]HResonance'] 3 InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1 1 integer Ala-3_1 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1+1H3,2H/f/h4H ['[1H7', '1H8', '1H9:13C1]HResonance + [1H7', '1H8', '1H9:1H10]J3HH'] 3 InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/f/h4H 1 integer Ala-3_2 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1+1H3,2H/f/h4H ['[1H7', '1H8', '1H9:13C1]HResonance + [1H7', '1H8', '1H9:1H10]J3HH'] 3 InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/f/h4H 2 integer Asp-3a_1 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1+1H2,2H/fC4H6NO4/h5H/q-1 ['[1H10', '1H11:13C1]HResonance + [1H10:1H11]J2HH + [1H10', '1H11:1H12]J3HH'] 1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1 1 integer Asp-3a_2 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1+1H2,2H/fC4H6NO4/h5H/q-1 ['[1H10', '1H11:13C1]HResonance + [1H10:1H11]J2HH + [1H10', '1H11:1H12]J3HH'] 1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1 2 integer Asp-3a_3 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1+1H2,2H/fC4H6NO4/h5H/q-1 ['[1H10', '1H11:13C1]HResonance + [1H10:1H11]J2HH + [1H10', '1H11:1H12]J3HH'] 1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1 3 integer Asp-3a_4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1+1H2,2H/fC4H6NO4/h5H/q-1 ['[1H10', '1H11:13C1]HResonance + [1H10:1H11]J2HH + [1H10', '1H11:1H12]J3HH'] 1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1 4 integer Asp-3b_1 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1+1H2,2H/fC4H6NO4/h5H/q-1 ['[1H10', '1H11:13C1]HResonance + [1H10:1H11]J2HH + [1H10', '1H11:1H12]J3HH'] 1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1 1 integer Asp-3b_2 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1+1H2,2H/fC4H6NO4/h5H/q-1 ['[1H10', '1H11:13C1]HResonance + [1H10:1H11]J2HH + [1H10', '1H11:1H12]J3HH'] 1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1 2 integer DSS_1 InChI=1S/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)/i4D2,5D2,6D2 InChI=1/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)/p-1/i1+1H3,2+1H3,3+1H3,4D2,5D2,6D2/fC6H15O3SSi/q-1 ['[1H12', '1H13', '1H14:13C1+1H15', '1H16', '1H17:13C2+1H18', '1H19', '1H20:13C3]Hresonance'] 9 InChI=1/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)/p-1/i4D2,5D2,6D2/fC6H15O3SSi/q-1 1 integer GSH+GSSG-3_1 ['InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1', ' InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2'] ['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1+1H2,2H2,5H/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1+1H2,2+1H2,3H2,4H2,9H,10H/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2'] ['[1H21,1H22:13C1]HResonance + [1H21,1H22:1H23,1H24]J3HH + [1H21,1H22:1H29]J3HH', ' [1H41,1H42:13C1+1H43,1H44:13C2]HResonance + [1H41,1H42:1H45,1H46]J3HH + [1H41,1H42:1H57]J3HH + [1H43,1H44:1H47,1H48]J3HH + [1H43,1H44:1H58]J3HH'] 2 ['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2'] 1 integer GSH+GSSG-3_2 ['InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1', ' InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2'] ['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1+1H2,2H2,5H/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1+1H2,2+1H2,3H2,4H2,9H,10H/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2'] ['[1H21,1H22:13C1]HResonance + [1H21,1H22:1H23,1H24]J3HH + [1H21,1H22:1H29]J3HH', ' [1H41,1H42:13C1+1H43,1H44:13C2]HResonance + [1H41,1H42:1H45,1H46]J3HH + [1H41,1H42:1H57]J3HH + [1H43,1H44:1H47,1H48]J3HH + [1H43,1H44:1H58]J3HH'] 2 ['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2'] 2 integer GSH+GSSG-4_1 ['InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1', ' InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2'] ['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1H2,2+1H2/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1H2,2H2,3+1H2,4+1H2/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2'] ['[1H23,1H24:13C2]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH', ' [1H45,1H46:13C3+1H47,1H48:13C4]HResonance + [1H45:1H46]J2HH + [1H45,1H46:1H41,1H42]J3HH + [1H47:1H48]J2HH + [1H47,1H48:1H43,1H44]J3HH'] 4 ['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2'] 1 integer GSH+GSSG-4_2 ['InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1', ' InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2'] ['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1H2,2+1H2/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1H2,2H2,3+1H2,4+1H2/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2'] ['[1H23,1H24:13C2]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH', ' [1H45,1H46:13C3+1H47,1H48:13C4]HResonance + [1H45:1H46]J2HH + [1H45,1H46:1H41,1H42]J3HH + [1H47:1H48]J2HH + [1H47,1H48:1H43,1H44]J3HH'] 4 ['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2'] 2 integer GSH-8_1 InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1 InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i4H2,6+1H/fC10H16N3O6S/h11-13H/q-1 ['[1H30:13C6]HResonance + [1H30:1H27', '1H28]J3HH'] 1 InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1 1 integer GSSG-12_1 InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2 InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i7H2,8H2,11+1H,12+1H/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2 ['[1H59:13C11+1H60:13C12]HResonance + [1H59:1H53', '1H54]J3HH + [1H60:1H55', '1H56]J3HH'] 2 InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2 1 integer Gln+Glu-2_1 ['InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1', ' InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1'] ['InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1'] ['[1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH', ' [1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH'] 3 ['InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1'] 1 integer Gln+Glu-2_2 ['InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1', ' InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1'] ['InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1'] ['[1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH', ' [1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH'] 3 ['InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1'] 2 integer Gln+Glu-2_3 ['InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1', ' InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1'] ['InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1'] ['[1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH', ' [1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH'] 3 ['InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1'] 3 integer Gln+Glu-2_4 ['InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1', ' InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1'] ['InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1'] ['[1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH', ' [1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH'] 3 ['InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1'] 4 integer Gln-4_1 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/i1H2,2H2/f/h6-8H/b7-4+ ['[1H13', '1H14:C2]HResonance + [1H13', '1H14:1H11', '1H12]J3HH'] 2 InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+ 1 integer Gln-4_2 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/i1H2,2H2/f/h6-8H/b7-4+ ['[1H13', '1H14:C2]HResonance + [1H13', '1H14:1H11', '1H12]J3HH'] 2 InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+ 2 integer Glu-3-a_1 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1+1H2,2H2,3H/fC5H8NO4/h6H/q-1 ['[1H11', '1H12:13C1]HResonance + [1H11:1H12]J2HH + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH'] 1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1 1 integer Glu-3-a_2 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1+1H2,2H2,3H/fC5H8NO4/h6H/q-1 ['[1H11', '1H12:13C1]HResonance + [1H11:1H12]J2HH + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH'] 1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1 2 integer Glu-3-a_3 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1+1H2,2H2,3H/fC5H8NO4/h6H/q-1 ['[1H11', '1H12:13C1]HResonance + [1H11:1H12]J2HH + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH'] 1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1 3 integer Glu-3-a_4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1+1H2,2H2,3H/fC5H8NO4/h6H/q-1 ['[1H11', '1H12:13C1]HResonance + [1H11:1H12]J2HH + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH'] 1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1 4 integer Glu-3-a_5 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1+1H2,2H2,3H/fC5H8NO4/h6H/q-1 ['[1H11', '1H12:13C1]HResonance + [1H11:1H12]J2HH + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH'] 1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1 5 integer Glu-3-b_1 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1+1H2,2H2,3H/fC5H8NO4/h6H/q-1 ['[1H11', '1H12:13C1]HResonance + [1H11:1H12]J2HH + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH'] 1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1 1 integer Glu-3-b_2 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1+1H2,2H2,3H/fC5H8NO4/h6H/q-1 ['[1H11', '1H12:13C1]HResonance + [1H11:1H12]J2HH + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH'] 1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1 2 integer Glu-4_1 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2+1H2/fC5H8NO4/h6H/q-1 ['[1H13', '1H14:13C2]HResonance + [1H13:1H14]J2HH + [1H13', '1H14:1H11', '1H12]J3HH'] 2 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1 1 integer Gly_1 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/i1+1H2/f/h3H ['[1H6', '1H7:13C1]HResonance'] 2 InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h3H 1 integer Glycogen_1 InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1 InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1/i17H,23+1H [1H72:13C23]HResonance + [1H72:1H66]J3HH 1 InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1 1 integer Lac-2_1 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1H3,2+1H/fC3H5O3/q-1 ['[1H10:13C2]HResonance + [1H10:1H7', '1H8', '1H9]J3HH'] 1 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 1 integer Lac-2_2 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1H3,2+1H/fC3H5O3/q-1 ['[1H10:13C2]HResonance + [1H10:1H7', '1H8', '1H9]J3HH'] 1 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 2 integer Lac-3_1 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1+1H3,2H/fC3H5O3/q-1 ['[1H7', '1H8', '1H9:13C1]HResonance + [1H7', '1H8', '1H9:1H10]J3HH'] 3 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 1 integer Lac-3_2 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1+1H3,2H/fC3H5O3/q-1 ['[1H7', '1H8', '1H9:13C1]HResonance + [1H7', '1H8', '1H9:1H10]J3HH'] 3 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 2 integer NAD+-A1'_1 InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/i16H,21+1H/fC21H28N7O14P2/h34,36H,22-23H2/q+1 [1H62:13C21]HResonance + [1H62:1H60]J3HH 1 InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1 1 integer NAD+-N1'_1 InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/i15H,20+1H/fC21H28N7O14P2/h34,36H,22-23H2/q+1 [1H61:13C20]HResonance + [1H61:1H59]J3HH 1 InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1 1 integer Succinate-2,3_1 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2 InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2/i1+1H2,2+1H2/fC4H4O4/q-2 ['[1H9', '1H10:13C1+1H11', '1H12:13C2]Hresonance'] 4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2 1 integer UXP-1'_1 ['InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1', ' InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1', ' InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1'] ['InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/i7H,8+1H/fC9H11N2O9P/h10H/q-2', ' InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/i7H,8+1H/fC9H11N2O12P2/h10H/q-3', ' InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/i7H,8+1H/fC9H11N2O15P3/h10H/q-4'] ['[1H29:13C8]HResonance + [1H29:1H28]J3HH', ' [1H33:13C8]HResonance + [1H33:1H32]J3HH', ' [1H37:13C8]HResonance + [1H37:1H36]J3HH'] 1 ['InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/fC9H11N2O9P/h10H/q-2', ' InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/fC9H11N2O12P2/h10H/q-3', ' InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H11N2O15P3/h10H/q-4'] 1 integer aGlc_1 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1/i5H,6+1H [1H19:13C6]HResonance + [1H19:1H18]J3HH 0.35 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 1 integer aGlc_2 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1/i5H,6+1H [1H19:13C6]HResonance + [1H19:1H18]J3HH 0.35 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 2 integer bGlc_1 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1/i5H,6+1H [1H19:13C6]HResonance + [1H19:1H18]J3HH 0.65 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 1 integer bGlc_2 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1/i5H,6+1H [1H19:13C6]HResonance + [1H19:1H18]J3HH 0.65 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 2 integer METABOLITES_END EXTENDED_NMR_METABOLITE_DATA_START metabolite_name chemical_shift peak_area peak_height peak_width sample_id AXP-1'_1 6.136381662499794 45.79342025797174 0.9520828941068555 14.17469334902139 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A AXP-1'_1 6.138287812721113 86.48388328026059 1.842019484450974 13.84785527242694 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A AXP-1'_1 6.137113004855339 96.26265016228704 1.854449845721247 15.31032026369802 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A AXP-1'_1 6.136917284544253 116.1807173752516 2.408710655533605 15.3749484900181 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A AXP-1'_1 6.137536794530805 74.63821187891017 1.620842003081914 14.39717967572971 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A AXP-1'_1 6.137264771127564 190.1369416442861 4.410275759179245 14.81265064322009 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A AXP-1'_1 6.138747733593357 74.42772318053561 1.646490247930381 15.03540975367082 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A AXP-1'_1 6.13813 8.31266 0.261822 8.86247 08_C1-2_Spleen_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A AXP-1'_1 6.13738465464693 43.30035980919269 0.8171172394933679 15.83159501688381 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A AXP-1'_1 6.136838265047282 264.811117523062 5.538408034016637 15.2931513821746 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A AXP-1'_1 6.136939344837763 133.8061470592733 2.900039213364692 14.69742001877784 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A AXP-1'_1 6.136844064824911 137.4699322807987 2.762995213838909 15.10227497848769 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A AXP-1'_1 6.136674281196495 160.6103762743887 3.311759423106174 15.34648325252075 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A AXP-1'_1 6.136181701273464 264.242151302088 5.651737830711093 15.42590105663238 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A AXP-1'_1 6.135721023680007 305.4856252594037 6.659245977016853 15.2582743514976 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A AXP-2_1 8.25162 2.849423 0.164202 5.919358 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A AXP-2_1 8.25152 3.324198 0.164145 6.120123 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A AXP-2_1 8.2514 2.946249 0.15969 5.804466 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A AXP-2_1 8.24984 11.597999 0.463547 7.931218 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A AXP-2_1 8.250337455216282 12.06420723217096 0.4791289262249709 7.951525344753151 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A AXP-2_1 8.249145256946596 30.55557245730884 0.9405503367184581 9.596239168507829 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A AXP-2_1 8.25063 10.93422 0.461088 7.818698 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A AXP-2_1 8.25079 0.733214 0.085635 3.266586 08_C1-2_Spleen_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A AXP-2_1 8.25154 3.289557 0.16366 6.100006 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A AXP-2_1 8.248880955080276 44.38993554781844 1.4372801906593 9.109292095517885 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A AXP-2_1 8.250607376885737 28.19169551365748 0.8018056560533028 10.0848318516565 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A AXP-2_1 8.249731724941249 24.31315459159563 0.7442609179284465 9.91587137584578 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A AXP-2_1 8.250131020090414 59.64832783371462 1.833124360212066 9.618942175148778 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A AXP-2_1 8.24958309155523 92.19674174295989 2.942247598174729 9.442317398669228 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A AXP-2_1 8.249145256946596 116.9778719133281 3.679192230935466 9.41200596749734 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A AXP-8_1 8.54393 0.320377 0.045538 2.684104 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A AXP-8_1 8.5439 0.347251 0.048002 2.759931 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A AXP-8_1 8.54391 0.378145 0.049483 2.915542 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A AXP-8_1 8.5439 0.338414 0.047271 2.731332 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A AXP-8_1 8.54398 0.850915 0.106991 3.034295 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A AXP-8_1 8.54387 0.358567 0.048459 2.823017 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A AXP-8_1 8.54376 0.397714 0.050444 3.007974 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A AXP-8_1 8.55609 1.335498 0.040998 9.092869 08_C1-2_Spleen_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A AXP-8_1 8.54394 0.290052 0.044549 2.483996 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A AXP-8_1 8.54386 0.355764 0.048293 2.810578 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A AXP-8_1 8.54383 0.336977 0.04719 2.724381 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A AXP-8_1 8.54386 0.320839 0.046526 2.630939 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A AXP-8_1 8.54384 0.360402 0.048383 2.841931 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A AXP-8_1 8.53306 25.306891 0.699086 13.810929 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A AXP-8_1 8.536729228357848 53.30121168918659 1.09135458548435 13.6330225403995 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Ace-2_1 1.905855038724257 34.14077820148403 0.498337491525341 16.86426731046236 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Ace-2_1 1.90465368851727 63.09991705723906 0.9276743571022281 18.08629506773595 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Ace-2_1 1.905031045139739 45.42700012815738 0.7543053604826409 15.40177436108289 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Ace-2_1 1.905499470154024 81.72921114240083 1.047683965712737 19.66753142854397 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Ace-2_1 1.907931080885827 28.32635486481849 0.6781176564802756 11.55562494233035 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Ace-2_1 1.904913394131588 48.68015211545121 0.736467207666195 16.50698281096414 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Ace-2_1 1.905267656541204 68.54850365945694 1.009809988729468 17.53883800288086 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Ace-2_1 1.903360481010619 88.25335373113423 1.215432495853944 19.23754947139791 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Ace-2_1 1.904570917156736 124.9598692484597 1.555311094378906 21.13821139905585 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Ala-3_1 1.462421665583037 76.54560968741234 2.015015113581445 14.4293386474339 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A Ala-3_1 1.457456396746181 101.2622831779282 3.362094017545203 8.740948735043336 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A Ala-3_1 1.457122323947243 109.3462093670539 3.362378224329309 9.429267933411378 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A Ala-3_1 1.457859300468542 128.5150410744749 4.093930726439894 9.170572623153433 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Ala-3_1 1.457650180969348 70.75144126535639 2.132587759045167 9.321022792733325 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Ala-3_1 1.457574829699968 229.8837035796728 8.688462812225973 8.003971286748381 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Ala-3_1 1.458183500216873 86.54476911648263 2.908613562272104 8.513950722888014 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Ala-3_1 1.4578 8.234909 0.278911 9.52106 08_C1-2_Spleen_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Ala-3_1 1.4579 27.714691 0.949642 8.194246 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Ala-3_1 1.458894833712234 219.2718657458661 6.925414852583793 9.235488376000449 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Ala-3_1 1.457452883951387 115.566153138584 3.862210210495003 8.741066453610662 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Ala-3_1 1.457731531661208 210.9648380364851 6.375071369524823 9.54490653828472 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Ala-3_1 1.460409907472234 233.8007903074859 7.820513734831705 8.885728144976332 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Ala-3_1 1.459421798880112 510.6831002995823 15.43733521598637 9.603355293320677 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Ala-3_1 1.458970545000088 561.132778847223 17.73579437738415 9.276130840066966 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Ala-3_2 1.469732237510872 89.34605507275192 3.240522475380615 8.572104925152049 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A Ala-3_2 1.469670721248802 70.26864833947955 2.753206365564727 7.837585190296477 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A Ala-3_2 1.470199443987572 82.66630059528319 3.357563593549903 7.640342344486114 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Ala-3_2 1.4706113915833 63.99156169429923 2.083529758464947 8.98754334179269 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Ala-3_2 1.470121009446977 371.5802119803173 10.72617872701217 9.857028119592929 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Ala-3_2 1.470879970137591 142.0745968743644 3.989194422197095 9.941505971521718 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Ala-3_2 1.4715 7.570297 0.333438 7.635935 08_C1-2_Spleen_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Ala-3_2 1.47025 33.305228 1.093218 8.739451 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Ala-3_2 1.471443194279469 165.9492687472505 6.206454025484127 8.116085018743881 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Ala-3_2 1.470162129353348 102.5439112751455 3.717596628684908 8.237349016121078 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Ala-3_2 1.470315150853932 140.8523993181639 5.451939951878191 8.075792561442197 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Ala-3_2 1.472967347479461 230.6674418489047 7.820170228745068 8.726502694623756 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Ala-3_2 1.471924636964683 388.3332349516663 13.63151226177946 8.714741011907792 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Ala-3_2 1.471597664563019 456.8926391476879 16.07407505971135 8.532284658805727 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3a_1 2.6331 24.955227 0.640539 11.421397 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_1 2.63458 18.513172 0.905547 7.799868 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3a_1 2.63369592842823 45.07134674846114 1.428318227805759 8.823015153481299 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3a_1 2.634605292270308 53.30524466350515 1.636029837042941 8.91798700408005 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_1 2.63413 11.107255 0.594954 7.122611 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3a_1 2.635101807640007 68.30912757948848 2.437583669905375 8.026457434800589 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3a_1 2.63622 10.7108 0.632744 6.458198 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_1 2.63409 5.332393 0.322357 6.221148 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_1 2.636797870548334 41.61730493936282 1.271626067728987 9.006766860836493 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_1 2.63387363067005 32.22864489958108 0.9947527823224295 8.807732581069637 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3a_1 2.63452 28.314254 1.063197 7.808726 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3a_1 2.638342342006621 67.32388772037778 2.118824087161362 8.779677894343042 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_1 2.637274750317549 120.8396158652815 3.755744089704975 8.975623346158528 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3a_1 2.637124327463003 125.2065661396575 4.016838219841685 8.749554543713138 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3a_2 2.65087 7.197733 0.356291 6.013299 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_2 2.64982 20.359497 1.008145 7.541129 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3a_2 2.6496187603963 29.63004059039303 1.057910025150197 7.95057131472217 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3a_2 2.650933632728678 30.46126543170628 1.14125203653801 7.65034030516899 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_2 2.65002 11.377641 0.549882 6.626596 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3a_2 2.650946959794546 61.77834874310633 2.027710238502554 8.44306207761066 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3a_2 2.65109 18.524597 0.644592 8.454107 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_2 2.64987 6.663481 0.310487 7.086577 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_2 2.652150129909329 28.1326228502759 0.9571151103431812 8.204781119313633 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_2 2.650176222331984 23.01169043312481 0.8321900582839444 7.820621372375543 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3a_2 2.65115 33.457427 1.030064 9.183897 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3a_2 2.654499311289133 54.15599708212521 1.692537894451937 8.877095592207034 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_2 2.653207763830798 77.87106336408561 2.748540385201811 8.072909677031289 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3a_2 2.652881189878901 79.53441538042571 2.910137581490045 7.628910502843635 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3a_3 2.66421 13.925015 0.592019 7.810697 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_3 2.66311 18.128164 0.994288 6.70009 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3a_3 2.663638329957561 43.06519544452912 1.493724747900466 8.18169242143892 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3a_3 2.664572850685917 47.03232969985041 1.695522840606624 7.990555074887266 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_3 2.66503 21.872259 0.842437 8.005004 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3a_3 2.665099077598568 85.22983213891023 2.918951255939582 8.223509719882612 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3a_3 2.6659 13.366912 0.700795 5.970886 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_3 2.66271 5.946258 0.302467 5.86308 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_3 2.666725552921734 42.78112025455265 1.372319376701276 8.701976489756394 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_3 2.664074207484405 36.15704678768813 1.205040037822351 8.424624311157627 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3a_3 2.66523 9.848855 0.861644 4.360868 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3a_3 2.667995965411693 65.83164075523003 2.382199712246422 7.968621387676555 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_3 2.666910207158837 139.6454301730982 4.394231017515898 8.835974215336977 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3a_3 2.666846430026598 147.0514892670363 4.66826408341856 8.749554543713138 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3a_4 2.67857 6.464008 0.410806 6.003162 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_4 2.67901 31.084707 1.11984 8.458683 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3a_4 2.679069022728148 29.97398375571726 1.212493622543211 7.291326706802741 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3a_4 2.679924775560833 48.49762991098264 1.628995628465979 8.357800197569114 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_4 2.67912 16.911309 0.667538 7.502777 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3a_4 2.680661468722607 73.69181671972434 2.649708618242878 7.911111177586544 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3a_4 2.68037 29.680792 0.884257 10.310719 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_4 2.67982 10.605069 0.329348 10.383649 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_4 2.681890827798037 36.3090803905299 1.304185972099939 7.955742033390517 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_4 2.679650896551327 28.79826246944847 1.077393695263184 7.676275387275564 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3a_4 2.6784 25.563529 1.034097 8.20371 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3a_4 2.683783652377404 60.64729641911666 2.107706409691662 8.234421235944632 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3a_4 2.682801725384857 99.18013454461682 3.585457534906582 8.005624282812754 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3a_4 2.682662785514943 92.0746339267511 3.757524072789573 7.391961784223874 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3b_1 2.790217984500345 27.02938013837685 0.7955871143648122 10.39021788117051 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3b_1 2.790464347704168 52.2806522308469 1.713056343413884 9.642593416965848 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3b_1 2.78952749462401 87.76748553407337 2.472515213351191 10.66742115834353 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3b_1 2.789978432615772 97.75237077040738 3.007064021220356 9.969339172897458 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3b_1 2.791468321361921 39.37753514729673 1.259533092437418 9.48461299448233 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3b_1 2.790204892749827 130.5514679648061 4.672300900207079 9.550439907450505 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3b_1 2.790533688591876 44.43327238916301 1.253378961441293 10.76070401596298 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3b_1 2.791319342525896 17.55324978876997 0.5764346096582875 9.650941526946728 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3b_1 2.790385689296395 81.29294451880371 2.328000879633236 10.75033081222877 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3b_1 2.790001791724873 56.03749284125491 1.814723864802342 9.634536122965153 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3b_1 2.789698530217493 59.08274151018466 1.721692653677772 10.5653638579136 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3b_1 2.792036840710912 128.5911637578879 3.979302954160755 10.10324776128403 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3b_1 2.791026990089155 235.9937135061004 7.091261056773613 10.53611849567781 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3b_1 2.79030138813954 240.0104262049578 7.247594696419586 10.35364071973495 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3b_2 2.820227915584149 25.31503459370405 0.7475401099878156 10.8144856309292 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3b_2 2.82016659508275 44.48533519180938 1.504517050898039 9.695198500801169 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3b_2 2.819587796042148 52.08116555484613 1.853951141591616 9.44616078049778 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3b_2 2.819857032350111 69.0159156014233 2.309222154310813 9.731396065404686 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3b_2 2.820414310032615 34.91850861464518 1.06859048717529 10.13192745658104 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3b_2 2.819562862941139 120.0158069919051 4.104349985751438 9.644073825755951 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3b_2 2.819511344957931 40.41815656300137 1.054262171522202 11.55795417231536 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3b_2 2.820903454681619 19.87838145428877 0.6482987125275709 9.521847902148348 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3b_2 2.820090262154276 50.87403082599418 1.818739255928173 9.63341704268939 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3b_2 2.819624758401941 48.63536337891019 1.563972904711098 9.99138854349392 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3b_2 2.819530394359657 42.57838290912783 1.442480616511868 9.462675480527887 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Asp-3b_2 2.821860102255507 93.74437082969969 3.155457230368439 9.9267973032761 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Asp-3b_2 2.820694023724849 160.8984130746558 5.760242314984819 9.549211319440387 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Asp-3b_2 2.820071198094563 172.1017903220361 6.005298372243392 9.657312403883628 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A DSS_1 0.0001170197966108313 24.40918223332101 1.008119279691624 7.642421584658301 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A DSS_1 0.000557393360760675 36.65324199914772 1.255976190609929 8.566426271648588 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A DSS_1 -9.957573094920608e-05 41.8638941223226 1.258282907458098 9.420575908006283 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A DSS_1 0.0001291575911646241 33.03817529571591 1.096982784730226 8.700449374285137 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A DSS_1 0.0001580935545971387 30.63726628844863 1.10859211259031 8.086068676381217 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A DSS_1 0.0006475678989392995 33.2931689378879 1.148930721851173 9.059790872664152 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A DSS_1 -0.0001449318516959036 31.4674409397654 1.169391165165163 8.168012708378594 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A DSS_1 5.774021365545874e-05 30.74594931512704 1.122855518235218 8.09682504321608 08_C1-2_Spleen_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A DSS_1 0.0001603606727852161 36.4332392197114 1.343348756799032 8.207983062187225 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A DSS_1 0.0005956202745129161 28.31659447924688 1.063972360034136 8.071664508193273 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A DSS_1 -0.0001354396950582248 32.58059140100046 1.182977787141975 8.292301380401144 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A DSS_1 -8.470867160065077e-05 32.66975739270552 1.106120753936211 8.711339152315473 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A DSS_1 0.0002689276119868907 38.35935526820028 1.052046717579924 10.45810154078331 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A DSS_1 -0.0001354396950582248 36.84739198014615 1.085740930865922 9.734129614514858 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A DSS_1 0.000108659856030707 38.15484847471423 1.051632421683981 10.24841228219204 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A GSH+GSSG-3_1 2.12896 147.885178 1.848201 27.194642 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A GSH+GSSG-3_1 2.138009787588326 89.54145061839182 1.554080149900553 21.97001921216694 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A GSH+GSSG-3_1 2.15016 43.25984 0.721994 17.778029 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A GSH+GSSG-3_1 2.145445429963217 156.6731222437544 2.745388516535456 17.32229669719083 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A GSH+GSSG-3_1 2.152008603709517 113.3363837086734 2.534362732899864 11.54702956575133 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A GSH+GSSG-3_1 2.14018 201.624131 3.454641 22.266628 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A GSH+GSSG-3_1 2.143958574278678 412.130978998021 4.671000711457817 23.34935333874789 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A GSH+GSSG-3_1 2.144486841731227 295.4723133396307 5.660368267008029 18.82451838877873 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A GSH+GSSG-3_1 2.140571472460463 234.2380627542914 5.044204019434465 13.18179009676924 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A GSH+GSSG-3_2 2.153265490596149 121.128885144395 2.9935442578131 10.90264682242993 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A GSH+GSSG-4_1 2.52713 30.946707 0.319505 27.036966 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A GSH+GSSG-4_1 2.52708 32.787938 0.362845 25.223973 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A GSH+GSSG-4_1 2.524874388199482 111.1433058090692 0.8978591306056666 41.93694171979504 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A GSH+GSSG-4_1 2.533011677113159 78.50898436962956 0.6665380404116047 35.7527297564019 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A GSH+GSSG-4_1 2.522021455325652 196.4815661325242 1.479390738524718 37.26765901741508 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A GSH+GSSG-4_1 2.53556 59.324768 0.575673 28.766134 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A GSH+GSSG-4_1 2.52503 12.465829 0.211218 16.474478 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A GSH+GSSG-4_1 2.524910014871382 240.4972375052405 1.923408885153797 41.20627889215609 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A GSH+GSSG-4_1 2.526582742354246 151.6137831317405 1.455825279199813 39.71084718983336 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A GSH+GSSG-4_1 2.530463410908573 86.74185577515229 0.8401924923390156 30.45029234462523 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A GSH+GSSG-4_1 2.529738238996624 190.5653901048866 1.45031285542301 38.75465592537045 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A GSH+GSSG-4_1 2.525752662862878 360.4784865881321 2.852008399425677 38.59102382841088 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A GSH+GSSG-4_1 2.515370350268491 138.5709186340582 1.600066602274889 23.9974738130737 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A GSH+GSSG-4_2 2.536357100956874 182.4285970464685 1.742120622335561 29.23045966268701 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A GSH-8_1 4.57548533087359 47.07889907488477 0.6483011081320519 20.15973441315647 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A GSSG-12_1 4.763692595421746 76.18933488872689 1.25426197808458 18.43836592625641 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A GSSG-12_1 4.764997959849538 57.85752297168496 0.8164441986697902 20.73031320497554 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A GSSG-12_1 4.765583215961686 68.37986767895143 1.046670651658806 19.26902600972907 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A GSSG-12_1 4.763832681271778 103.640663365579 1.497146647551781 20.40153370031463 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A GSSG-12_1 4.761654244732505 100.5809127601863 1.597169316164346 19.35459219813787 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Gln+Glu-2_1 3.73528 139.49622 1.839997 21.162467 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A Gln+Glu-2_1 3.73541 277.767333 3.582051 21.080779 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A Gln+Glu-2_1 3.73318 372.922536 4.790528 20.948619 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A Gln+Glu-2_1 3.73605 415.567205 5.588109 21.330106 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Gln+Glu-2_1 3.74559 223.26936 2.468622 31.710537 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Gln+Glu-2_1 3.73652 681.84722 9.016055 22.955424 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Gln+Glu-2_1 3.75259 375.415774 3.611319 31.554508 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Gln+Glu-2_1 3.74133 150.414057 1.467649 28.607984 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Gln+Glu-2_1 3.74953 1111.61034 8.558136 36.257205 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Gln+Glu-2_1 3.74386 414.085046 4.282971 30.546625 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Gln+Glu-2_1 3.74865 260.956108 3.361037 29.6056 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Gln+Glu-2_1 3.74783 861.735925 9.413788 27.468031 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Gln+Glu-2_1 3.73001 126.215462 3.941939 8.886594 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Gln+Glu-2_1 3.72907 55.320498 2.259103 6.701595 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Gln+Glu-2_2 3.76909 75.903111 1.8267 15.844261 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Gln+Glu-2_2 3.77312 22.551484 0.905746 7.557597 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Gln+Glu-2_2 3.74159 620.6545 12.476762 14.100198 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Gln+Glu-2_2 3.74017 833.737628 14.25271 16.252078 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Gln+Glu-2_3 3.75554 314.11636 7.007558 12.664455 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Gln+Glu-2_3 3.76073 334.239581 5.759995 22.126641 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Gln+Glu-2_4 3.77128 163.503052 4.132365 11.735068 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Gln-4_1 2.429525197877061 60.00591652215144 0.9952583820650261 22.98994613183837 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Gln-4_1 2.428072276472379 36.29123377709802 0.9792596887706779 9.983108676692469 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Gln-4_2 2.440939416576014 23.90246252554517 0.8602423711148652 7.892477101296387 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Glu-3-a_1 2.042579302824687 108.8569089646088 1.005185850254899 33.85840632764791 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A Glu-3-a_1 2.04804603400604 213.6787507122189 2.341329417023176 26.91784995033121 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A Glu-3-a_1 2.044407067715085 253.7333182117619 2.759757660136081 27.19424536355285 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A Glu-3-a_1 2.03210381314911 174.1797745150545 2.009797455969313 23.34195040026923 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Glu-3-a_1 2.049593799482349 180.1358468690186 1.586116202096044 34.2344509377888 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Glu-3-a_1 2.0218488198987 80.10741877730503 1.683704488810318 12.04563698710473 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Glu-3-a_1 2.049942309431389 144.2910156572232 1.687654880626005 26.26620183315841 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Glu-3-a_1 2.049305493020866 82.99772006757767 0.8967599002498666 28.93655752393637 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Glu-3-a_1 2.048795059799291 445.7499920078165 3.61555417036286 35.20476953217592 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Glu-3-a_1 2.051482605031756 492.4447391053826 2.568506509492771 50.10111117487015 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Glu-3-a_1 2.046473909483785 286.3539245746412 2.482320337874039 31.36046918153969 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Glu-3-a_1 2.025326929147502 74.98721013302638 1.826087780579862 11.16356185797028 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Glu-3-a_1 2.024900676017223 90.03983588688193 2.63383892385041 9.388261409631577 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Glu-3-a_1 2.024169616047652 93.87123748809799 2.84552289690225 9.094371966452568 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Glu-3-a_2 2.048324867518581 61.4996849924618 1.909075995718528 8.91585686747278 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Glu-3-a_2 2.035398298447695 92.54678846160246 2.510616618970343 9.707424280562151 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Glu-3-a_2 2.039557685378024 116.5910138259492 3.292946281498486 9.77364464575363 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Glu-3-a_2 2.038224519838054 175.5900679756735 4.693586739398216 10.12005695825719 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Glu-3-a_2 2.037627053361318 196.9672473253042 5.284515560146606 10.0680075858469 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Glu-3-a_3 2.061188794565513 31.42542184764878 1.289548800470811 7.098145406850368 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Glu-3-a_3 2.047694282629906 133.4387257318932 3.846387686697949 9.554548173531225 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Glu-3-a_3 2.051813095696756 113.3289942926478 3.516304233874728 8.996540504097267 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Glu-3-a_3 2.050524614210625 190.1537140576888 5.576667640582588 9.423906602747767 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Glu-3-a_3 2.049854207224114 184.9779886964542 5.803831781932452 8.868772150103684 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Glu-3-a_4 2.060664045641329 76.6247547376434 2.529006109154456 8.406695582873276 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Glu-3-a_4 2.06510897434364 174.2688737020634 3.738544633332454 12.34702281270264 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Glu-3-a_4 2.063646854404498 144.1320745576087 4.228979371998133 9.497144579628687 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Glu-3-a_4 2.06289457951326 146.5574700169495 4.194947062152838 9.34019728646961 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Glu-3-a_5 2.075332845596813 200.3859002685867 1.78716640915404 31.58627265029311 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Glu-3-a_5 2.076649717796355 1483.232171221974 3.673520530871095 99.98713803190047 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Glu-3-a_5 2.075678471248571 1352.610908300014 4.809267561038195 72.4908723978341 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Glu-3-b_1 2.118046782028767 133.0858748886714 1.363687143844388 34.16565672117455 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A Glu-3-b_1 2.10208 181.585732 2.431437 24.082998 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A Glu-3-b_1 2.116069951621648 341.9097400234457 3.571839430863896 31.66252123903627 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A Glu-3-b_1 2.110788822308371 454.5589993006345 3.871295583317097 33.01113550251818 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Glu-3-b_1 2.12178 212.39343 2.038655 37.907898 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Glu-3-b_1 2.10777866352098 278.2126021789539 4.527578433323598 19.04201710530882 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Glu-3-b_1 2.126418161592835 365.2109523998902 3.054765687309541 37.37857756521898 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Glu-3-b_1 2.123627836926855 127.781755681675 1.289141430809329 32.96916758611381 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Glu-3-b_1 2.107667437885133 213.1745801658234 3.660173882165196 19.50613017922954 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Glu-3-b_1 2.10569 363.700129 3.420512 30.704255 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Glu-3-b_1 2.12451755659396 367.6166077584306 3.400630349411126 33.79812265287139 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Glu-3-b_1 2.111913008798577 385.0643029848577 5.432491114345396 19.57155678002804 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Glu-3-b_1 2.109549212344085 362.8913083149645 6.579143775380135 16.548299496292 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Glu-3-b_1 2.108876435619564 358.4064815361867 7.352468202771952 14.98727302358468 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Glu-3-b_2 2.126571232380799 338.9440991631351 4.540188202854694 20.78746177831142 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Glu-3-b_2 2.135597070401829 342.7124094689245 5.324457569253063 20.07767691122838 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Glu-3-b_2 2.127630916531633 68.74331899397804 2.137135034913764 8.719662128612637 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Glu-3-b_2 2.124835163236721 366.7252892397043 6.06819165766182 15.16880345500791 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Glu-3-b_2 2.125397245061019 322.3951074092382 6.473855953323851 13.29451134800355 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Glu-4_1 2.336876601032632 100.844930193734 1.512366971005372 18.83716116779777 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A Glu-4_1 2.336332189219092 230.4181472202687 3.328272248581145 19.85703572521224 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A Glu-4_1 2.335180483739338 303.3240931790228 4.220388453922031 20.31263761601244 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A Glu-4_1 2.335641783434087 307.9273485615485 4.382750132265238 20.48439601974196 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Glu-4_1 2.336063283024134 130.0055766202646 1.724183814747315 21.25309501031675 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Glu-4_1 2.336745039508604 797.6724566576129 10.32643105723468 22.13670262040487 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Glu-4_1 2.337072068011683 141.508934786585 1.944374580477052 20.27737690510595 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Glu-4_1 2.337525402963276 89.21169153962553 1.311224055993657 19.35935356471258 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Glu-4_1 2.33713469401037 232.2340220588615 2.937199636484187 22.19072008610723 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Glu-4_1 2.336332223054562 188.8439819737137 2.45367493708535 21.862459246153 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Glu-4_1 2.336063283024134 270.4342935497853 3.274783982823378 23.22011060713949 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Glu-4_1 2.338118212729618 636.7249786008148 8.375328748478973 21.80552790817902 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Glu-4_1 2.336941835330486 1240.815687701896 15.50135005659944 22.72127346768039 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Glu-4_1 2.336623019359829 1445.632133263964 18.4188569098046 22.51187662110098 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Gly_1 3.535677711885298 26.06442471907508 0.7393491934296579 9.941949095692847 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A Gly_1 3.535467950678351 50.88946627034148 1.539781791377127 9.20788995151245 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A Gly_1 3.534753405549564 56.03292781645605 1.645115466084949 9.574554728449305 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A Gly_1 3.536001633120936 56.62308255509454 1.764406108045271 9.054964389635295 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Gly_1 3.537789580356271 30.07157556684615 0.8524376720417803 9.590268935774894 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Gly_1 3.536004753640589 110.1732837156544 3.459903447367424 9.013086845872357 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Gly_1 3.539015873605739 44.58078918782368 1.351543466606365 9.2074354571633 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Gly_1 3.536870649819679 22.15945910903748 0.6079217237959563 9.936287749829953 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Gly_1 3.537686338598412 140.7513599302892 4.255844726282821 9.20788995151245 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Gly_1 3.535502220743633 79.42023937891581 2.281687117350801 9.568490552377904 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Gly_1 3.53719481302965 56.72524138169769 1.747147300593754 9.062912342261821 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Gly_1 3.541443417516177 110.1108776805895 3.569900372690603 8.674757616182369 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Gly_1 3.540003573388684 147.9875067467158 5.172358228344851 8.330948051368408 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Gly_1 3.53905371628152 165.5296423857472 5.645718159322288 8.320725257701506 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Glycogen_1 5.41757 0.922573 0.040144 6.415016 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A Glycogen_1 5.40386 0.417041 0.02961 3.931548 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Glycogen_1 5.42036 6.850636 0.196587 9.727402 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Glycogen_1 5.41396 11.704233 0.313505 10.421243 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Glycogen_1 5.40427 5.85948 0.109482 14.939512 08_C1-2_Spleen_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Glycogen_1 5.41397 8.326369 0.197874 11.745914 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Glycogen_1 5.413742722218437 93.09087052040788 1.572144486149318 16.90153555775324 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Glycogen_1 5.4057 0.295709 0.015254 5.411407 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Glycogen_1 5.41328 37.239229 0.669287 16.888966 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Glycogen_1 5.41629 35.731561 0.693245 15.025095 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Lac-2_1 4.09187 29.195453 0.677693 13.892302 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A Lac-2_1 4.09298 58.650942 1.33 14.220513 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A Lac-2_1 4.09857 80.519925 1.449986 18.725186 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A Lac-2_1 4.09315 36.186305 1.11325 8.611936 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Lac-2_1 4.09012 3.844191 0.075695 16.376757 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Lac-2_1 4.09397 79.316656 2.3672 8.787831 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Lac-2_1 4.09236 43.033189 1.435489 8.140672 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Lac-2_1 4.08974 38.605716 0.687648 18.104118 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Lac-2_1 4.094 115.238623 2.994821 9.743833 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Lac-2_1 4.09307 49.132178 1.484563 8.924799 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Lac-2_1 4.0922 63.051765 1.609234 9.831459 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Lac-2_1 4.09374 83.276079 2.380755 9.161092 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Lac-2_1 4.09337 183.440995 3.870634 11.666267 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Lac-2_1 4.09307 150.961061 4.780997 8.749555 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Lac-2_2 4.10799 30.613261 0.645562 14.598161 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A Lac-2_2 4.10725 65.546979 1.43 14.448352 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A Lac-2_2 4.10645 41.536367 1.114093 9.666483 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Lac-2_2 4.10173 144.621688 1.709823 25.955826 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Lac-2_2 4.10696 128.082679 3.028452 11.172514 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Lac-2_2 4.10557 82.176026 2.033274 11.037884 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Lac-2_2 4.1083 35.335832 0.677714 15.782299 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Lac-2_2 4.10722 133.875096 3.387005 10.473061 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Lac-2_2 4.10677 74.210276 1.719395 11.15144 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Lac-2_2 4.10594 72.86464 1.846848 10.722419 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Lac-2_2 4.10652 118.457125 2.705315 10.837055 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Lac-2_2 4.1068 184.188252 4.002825 11.971328 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Lac-2_2 4.10629 199.516186 5.20458 10.214087 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Lac-3_1 1.311929135561624 255.5513348686187 7.173106673535149 10.3688558415661 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A Lac-3_1 1.311780509541093 350.5148410351292 12.49616027730246 8.88614223437006 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A Lac-3_1 1.31189455334553 465.3346991505872 14.49977747977757 9.826683737098975 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A Lac-3_1 1.31235267064555 463.5721463302391 13.94097340404328 10.12736166724049 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Lac-3_1 1.310905956777958 296.1206104296099 10.76631109210006 8.609991116807965 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Lac-3_1 1.31236099550809 860.4242643111836 31.66415467930064 8.561369112088062 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Lac-3_1 1.310624797116904 396.9918764148484 16.07131403614281 7.982237169561348 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Lac-3_1 1.31084 49.679317 1.872959 8.044604 08_C1-2_Spleen_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Lac-3_1 1.311378144446326 139.4592486129763 5.051374457602725 8.799657192812367 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Lac-3_1 1.312296034347025 1016.505130553405 35.09336515527611 8.8324080783359 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Lac-3_1 1.31180165302242 517.6605509163813 17.19590375316891 8.973214903361901 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Lac-3_1 1.310973785764514 742.935858676616 23.12772749110204 9.74832582100682 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Lac-3_1 1.31220651631892 1048.996789628073 34.75194837894004 9.334189731621008 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Lac-3_1 1.311734840210714 1487.502652774305 47.61725431291751 9.420248402805916 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Lac-3_1 1.311772939523321 1982.125685254794 63.87821064330999 9.63967479102703 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Lac-3_2 1.323704283573934 101.4388122337941 4.262040150352727 7.378492270741045 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A Lac-3_2 1.323611081998374 307.448810425645 11.17421887543338 8.62868651176402 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A Lac-3_2 1.32381192501124 253.7045537467885 10.19535342629429 7.682770631617339 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A Lac-3_2 1.324150482113599 228.0931126855078 9.308052046768733 7.523701991274618 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Lac-3_2 1.32267792136877 284.5458209834779 10.10261575990727 8.714760057386629 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Lac-3_2 1.324125417758131 860.1661382785015 30.43766338891393 9.173599586193246 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Lac-3_2 1.322557147975395 735.2657323671285 20.77765202476195 10.13497566174839 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Lac-3_2 1.32242 57.894098 2.004129 8.192693 08_C1-2_Spleen_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Lac-3_2 1.323102427150432 140.5307836999324 4.722355641939026 8.764806198935913 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Lac-3_2 1.324152266410376 798.4695624932896 29.73295925459096 8.65586643606533 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Lac-3_2 1.323615512779065 395.0358986587787 14.10110905142602 8.465507181432965 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Lac-3_2 1.322849437025673 423.5924404656509 17.14681362761624 8.216833197591379 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Lac-3_2 1.324011072478093 774.632043006203 28.80425483363342 8.435212365558423 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Lac-3_2 1.323530329968019 1117.902873623698 38.84453692023013 8.772537283867159 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Lac-3_2 1.323620036723041 1306.373005803075 50.15816381033772 8.251820302537764 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A NAD+-A1'_1 6.02948 1.601879 0.065518 6.8248 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A NAD+-A1'_1 6.03839 11.610896 0.202113 16.0359 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A NAD+-A1'_1 6.0389 1.916462 0.086327 6.196888 08_C1-2_Spleen_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A NAD+-A1'_1 6.02801 3.384189 0.080845 11.68482 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A NAD+-A1'_1 6.04083 3.288207 0.132721 6.915775 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A NAD+-A1'_1 6.03024 3.719692 0.059214 17.535026 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A NAD+-A1'_1 6.02934 3.304297 0.114377 8.064203 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A NAD+-A1'_1 6.02005 14.717706 0.310283 13.240451 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A NAD+-N1'_1 6.07266 3.580427 0.14678 6.809092 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A NAD+-N1'_1 6.07011 18.561374 0.335625 15.437506 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A NAD+-N1'_1 6.071663180813122 42.60580990616699 0.6757738457441383 17.79626713742531 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A NAD+-N1'_1 6.074028239379688 42.37962050843062 0.7020891294331926 18.7859484872512 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A NAD+-N1'_1 6.0765 10.214372 0.180913 15.760203 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A NAD+-N1'_1 6.072753939672106 75.69225080559839 1.217064912579984 17.62403487763783 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A NAD+-N1'_1 6.05909 16.768076 0.299232 15.642136 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A NAD+-N1'_1 6.0984 0.768036 0.034864 6.149276 08_C1-2_Spleen_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A NAD+-N1'_1 6.06458 3.957233 0.085845 12.867576 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A NAD+-N1'_1 6.075477920922322 74.00636146435203 1.116040966408679 18.40644157386206 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A NAD+-N1'_1 6.075074804931274 26.1484564484964 0.5568129352413843 16.13499231990139 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A NAD+-N1'_1 6.07649 19.445759 0.365475 14.8521 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A NAD+-N1'_1 6.088131986894068 68.03664952777724 1.167263079542771 18.5586252452519 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A NAD+-N1'_1 6.081825890223952 88.04073382589753 1.359344188498385 19.65934328978672 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A NAD+-N1'_1 6.075543753231091 95.10363296157286 0.9918670245944013 27.33476348944866 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Succinate-2,3_1 2.3912 19.186623 0.5 11.149165 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A Succinate-2,3_1 2.395142947210523 24.46312220196675 0.8027443611722445 8.521285935634815 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A Succinate-2,3_1 2.39481702062026 25.0219705556602 0.8188047785715793 8.57591609488243 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A Succinate-2,3_1 2.39471527593598 30.86442051340475 1.112480556291508 7.957603189630878 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Succinate-2,3_1 2.393859343775927 14.2476410569857 0.5821489310412762 7.774280288834046 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A Succinate-2,3_1 2.395206957241637 80.17287216822662 2.555285778311799 8.76941900144043 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A Succinate-2,3_1 2.393327023124908 20.66005301369172 0.7320625266919433 8.16390373083279 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Succinate-2,3_1 2.39358 12.811613 0.46826 8.822838 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A Succinate-2,3_1 2.39481702062026 41.46975225905531 1.48278397147539 8.077197249424296 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Succinate-2,3_1 2.394627044706098 18.77961954814027 0.7987611442863352 7.168451241014179 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Succinate-2,3_1 2.393404671925411 25.5681752543065 0.9143275359059221 8.477254409658608 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A Succinate-2,3_1 2.394921603477627 52.32644570383799 1.829048701931176 8.300650566617193 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A Succinate-2,3_1 2.394388784745349 75.75384771832427 2.453406984426918 8.869828147616069 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A Succinate-2,3_1 2.394350315896831 86.02324191257043 3.090362778884746 8.210089564103855 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A UXP-1'_1 5.98822 5.854171 0.152141 10.740851 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A UXP-1'_1 5.98538 18.637995 0.365334 14.240643 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A UXP-1'_1 5.98649 12.716928 0.4 8.874485 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A UXP-1'_1 5.987976771062809 37.57629676411187 0.70823287851895 14.53568055607008 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A UXP-1'_1 5.98108 19.935377 0.34303 16.22234 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A UXP-1'_1 5.986975138174705 87.04239590843692 1.126030811242627 21.38534282121963 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A UXP-1'_1 5.98203 43.715315 0.63209 19.305258 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A UXP-1'_1 6.00629 3.86502 0.122206 8.828338 08_C1-2_Spleen_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A UXP-1'_1 5.97994 10.156729 0.196027 14.463033 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A UXP-1'_1 5.985290369770262 75.27095676947697 1.331758903945701 16.1071961818074 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A UXP-1'_1 5.98513 27.338505 0.499639 15.273523 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A UXP-1'_1 5.986194254010045 41.08240610001231 0.6572170595757622 17.15820953614859 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A UXP-1'_1 5.987245711093238 76.45280457706527 1.051739389876814 20.16109893316551 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A UXP-1'_1 5.984513999023823 131.3683169582341 2.065006482015268 17.97075409400149 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A UXP-1'_1 5.984623561852987 150.63960484512 2.255561844136538 18.64255258913494 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A aGlc_1 5.22033 0.095221 0.012666 2.098514 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A aGlc_1 5.21915 21.935922 0.649 10.079339 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A aGlc_1 5.21739 23.67674 0.580719 11.837681 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A aGlc_1 5.21894 17.81766 0.45466 11.693834 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A aGlc_1 5.21924 3.745589 0.146586 7.132605 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A aGlc_1 5.21996 52.125768 1.562785 10.614496 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A aGlc_1 5.2185 24.145441 0.712503 10.366708 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A aGlc_1 5.21392 3.258496 0.082634 11.007312 08_C1-2_Spleen_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A aGlc_1 5.21791 1.299583 0.058005 6.253987 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A aGlc_1 5.219632743043457 67.88415077372898 2.039459594051795 10.44513141990842 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A aGlc_1 5.21904 25.437906 0.610099 12.066014 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A aGlc_1 5.21675 11.463811 0.4 8 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A aGlc_1 5.21861 26.949467 0.685887 11.392148 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A aGlc_1 5.21777 21.614238 0.604222 10.696095 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A aGlc_2 5.22098 1.784558 0.075214 6.622998 08_C1-2_Spleen_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A aGlc_2 5.241 1.409459 0.066126 5.94981 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A bGlc_1 4.62532 11.8452 0.277423 11.918495 01_A0_Spleen_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A bGlc_1 4.62251 41.241676 0.663765 20.036119 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A bGlc_1 4.62383 34.669096 0.706172 14.572004 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A bGlc_1 4.62167 51.430736 0.647719 23.891486 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A bGlc_1 4.62208 46.983999 0.597797 23.346292 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A bGlc_1 4.62143 116.802756 1.674695 21.526842 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A bGlc_1 4.62347 29.547182 1.203016 7.894641 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A bGlc_1 4.62517 11.229649 0.304664 11.886026 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A bGlc_1 4.61802 94.71143000000001 1.57823 18.320525 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A bGlc_1 4.61285 84.963686 0.638964 37.946484 11_B1-1_Spleen_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A bGlc_1 4.61814 43.435459 0.514046 24.92207 12_B1-2_Spleen_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A bGlc_1 4.60768 66.125787 0.776457 23.772463 13_C1-1_Spleen_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A bGlc_1 4.60768 66.125787 0.776457 23.772463 14_C1-2_Spleen_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A bGlc_1 4.60366 162.130638 1.551462 28.539529 15_C1-20_Spleen_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A bGlc_2 4.63865 23.496406 0.495095 13.994809 02_A1_Spleen_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A bGlc_2 4.64001 3.522722 0.333602 4.028702 03_A2_Spleen_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A bGlc_2 4.64115 2.876995 0.238902 4.594475 04_B0_Spleen_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A bGlc_2 4.63957 1.371895 0.099772 5.246007 05_B1_Spleen_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A bGlc_2 4.64224 50.004992 1.417784 11.373527 06_B2_Spleen_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A bGlc_2 4.64007 36.774966 1.202848 9.859014 07_C1-1_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A bGlc_2 4.64006 8.068439 0.292296 8.450755 09_C2-0_Spleen_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A bGlc_2 4.64286 52.204752 1.916578 8.783659 10_B1-0_Spleen_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A EXTENDED_NMR_METABOLITE_DATA_END #END