#METABOLOMICS WORKBENCH hfrieboes_20200916_112716 DATATRACK_ID:2175 STUDY_ID:ST001527 ANALYSIS_ID:AN002549 PROJECT_ID:PR001028 VERSION 1 CREATED_ON November 13, 2020, 10:00 am #PROJECT PR:PROJECT_TITLE Lung cancer metabolomics analysis PR:PROJECT_TYPE MS untargeted analysis PR:PROJECT_SUMMARY This study explored models predictive of staging and chemotherapy response based PR:PROJECT_SUMMARY on metabolomic analysis of fresh, patient-derived non-small cell lung cancer PR:PROJECT_SUMMARY (NSCLC) core biopsies. Prospectively collected tissue samples before initial PR:PROJECT_SUMMARY treatment were evaluated with high-resolution 2DLC-MS/MS and the data were PR:PROJECT_SUMMARY comprehensively analyzed with machine learning techniques. Patients were PR:PROJECT_SUMMARY categorized as Disease-Control (DC) [encompassing complete-response (CR), PR:PROJECT_SUMMARY partial-response (PR), and stable-disease (SD)] and Progressive-Disease (PD). PR:PROJECT_SUMMARY Four major types of learning methods (partial least squares discriminant PR:PROJECT_SUMMARY analysis (PLS-DA), support vector machines (SVM), artificial neural networks, PR:PROJECT_SUMMARY and random forests) were applied to differentiate between positive (DC and PR:PROJECT_SUMMARY CR/PR) and poor (PD and SD/PD) responses, and between stage I/II/III and stage PR:PROJECT_SUMMARY IV disease. Models were trained with forward feature selection based on variable PR:PROJECT_SUMMARY importance and tested on validation subsets. PR:INSTITUTE University of Louisville PR:DEPARTMENT Bioengineering PR:LAST_NAME Frieboes PR:FIRST_NAME Hermann PR:ADDRESS Lutz Hall 419 PR:EMAIL hbfrie01@louisville.edu PR:PHONE 502-852-3302 PR:FUNDING_SOURCE NIH/NCI R15CA203605 #STUDY ST:STUDY_TITLE Lung cancer metabolomics analysis ST:STUDY_SUMMARY This study explored models predictive of staging and chemotherapy response based ST:STUDY_SUMMARY on metabolomic analysis of fresh, patient-derived non-small cell lung cancer ST:STUDY_SUMMARY (NSCLC) core biopsies. Prospectively collected tissue samples before initial ST:STUDY_SUMMARY treatment were evaluated with high-resolution 2DLC-MS/MS and 13C-glucose ST:STUDY_SUMMARY enrichment, and the data were comprehensively analyzed with machine learning ST:STUDY_SUMMARY techniques. Patients were categorized as Disease-Control (DC) [encompassing ST:STUDY_SUMMARY complete-response (CR), partial-response (PR), and stable-disease (SD)] and ST:STUDY_SUMMARY Progressive-Disease (PD). Four major types of learning methods (partial least ST:STUDY_SUMMARY squares discriminant analysis (PLS-DA), support vector machines (SVM), ST:STUDY_SUMMARY artificial neural networks, and random forests) were applied to differentiate ST:STUDY_SUMMARY between positive (DC and CR/PR) and poor (PD and SD/PD) responses, and between ST:STUDY_SUMMARY stage I/II/III and stage IV disease. Models were trained with forward feature ST:STUDY_SUMMARY selection based on variable importance and tested on validation subsets. ST:INSTITUTE University of Louisville ST:DEPARTMENT Bioengineering ST:LAST_NAME Frieboes ST:FIRST_NAME Hermann ST:ADDRESS Lutz Hall 419 ST:EMAIL hbfrie01@louisville.edu ST:PHONE 502-852-3302 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #FACTORS #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 Patient_01 CDSR00861_01_neg Tumor_staging_before_chemo:1 | Chemo_response_numeric:1 RAW_FILE_NAME=CDSR00861_01_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_01 CDSR00861_01_pos Tumor_staging_before_chemo:1 | Chemo_response_numeric:1 RAW_FILE_NAME=CDSR00861_01_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_02 CDSR00877_01_neg Tumor_staging_before_chemo:2 | Chemo_response_numeric:2 RAW_FILE_NAME=CDSR00877_01_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_02 CDSR00877_01_pos Tumor_staging_before_chemo:2 | Chemo_response_numeric:2 RAW_FILE_NAME=CDSR00877_01_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_03 CDSR00894_01_neg Tumor_staging_before_chemo:3 | Chemo_response_numeric:3 RAW_FILE_NAME=CDSR00894_01_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_03 CDSR00894_01_pos Tumor_staging_before_chemo:3 | Chemo_response_numeric:3 RAW_FILE_NAME=CDSR00894_01_pos_RAW SUBJECT_SAMPLE_FACTORS Patient_04 CDSR01023_01_neg Tumor_staging_before_chemo:4 | Chemo_response_numeric:4 RAW_FILE_NAME=CDSR01023_01_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_04 CDSR01023_01_pos Tumor_staging_before_chemo:4 | Chemo_response_numeric:4 RAW_FILE_NAME=CDSR01023_01_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_05 CDSR01042_01_neg Tumor_staging_before_chemo:3 | Chemo_response_numeric:3 RAW_FILE_NAME=CDSR01042_01_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_05 CDSR01042_01_pos Tumor_staging_before_chemo:3 | Chemo_response_numeric:3 RAW_FILE_NAME=CDSR01042_01_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_06 CDSR01092-01_neg Tumor_staging_before_chemo:2 | Chemo_response_numeric:1 RAW_FILE_NAME=CDSR01092-01_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_06 CDSR01092-01_pos Tumor_staging_before_chemo:2 | Chemo_response_numeric:1 RAW_FILE_NAME=CDSR01092-01_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_07 CDSR01154-01_neg Tumor_staging_before_chemo:1 | Chemo_response_numeric:3 RAW_FILE_NAME=CDSR01154-01_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_07 CDSR01154-01_pos Tumor_staging_before_chemo:1 | Chemo_response_numeric:3 RAW_FILE_NAME=CDSR01154-01_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_08 CDSR01155-01_neg Tumor_staging_before_chemo:3 | Chemo_response_numeric:4 RAW_FILE_NAME=CDSR01155-01_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_08 CDSR01155-01_pos Tumor_staging_before_chemo:3 | Chemo_response_numeric:4 RAW_FILE_NAME=CDSR01155-01_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_09 CDSR01156-01_neg Tumor_staging_before_chemo:4 | Chemo_response_numeric:- RAW_FILE_NAME=CDSR01156-01_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_09 CDSR01156-01_pos Tumor_staging_before_chemo:4 | Chemo_response_numeric:- RAW_FILE_NAME=CDSR01156-01_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_10 CDSR01177-01_neg Tumor_staging_before_chemo:4 | Chemo_response_numeric:2 RAW_FILE_NAME=CDSR01177-01_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_10 CDSR01177-01_pos Tumor_staging_before_chemo:4 | Chemo_response_numeric:2 RAW_FILE_NAME=CDSR01177-01_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_11 CDSR01192-01_neg Tumor_staging_before_chemo:4 | Chemo_response_numeric:3 RAW_FILE_NAME=CDSR01192-01_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_11 CDSR01192-01_pos Tumor_staging_before_chemo:4 | Chemo_response_numeric:3 RAW_FILE_NAME=CDSR01192-01_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_12 CDSR01197-01_neg Tumor_staging_before_chemo:3 | Chemo_response_numeric:- RAW_FILE_NAME=CDSR01197-01_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_12 CDSR01197-01_pos Tumor_staging_before_chemo:3 | Chemo_response_numeric:- RAW_FILE_NAME=CDSR01197-01_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_13 CDSR01202-02_neg Tumor_staging_before_chemo:4 | Chemo_response_numeric:4 RAW_FILE_NAME=CDSR01202-02_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_13 CDSR01202-02_pos Tumor_staging_before_chemo:4 | Chemo_response_numeric:4 RAW_FILE_NAME=CDSR01202-02_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_14 CDSR01256-01_neg Tumor_staging_before_chemo:3 | Chemo_response_numeric:3 RAW_FILE_NAME=CDSR01256-01_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_14 CDSR01256-01_pos Tumor_staging_before_chemo:3 | Chemo_response_numeric:3 RAW_FILE_NAME=CDSR01256-01_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_15 CDSR01257-01_neg Tumor_staging_before_chemo:2 | Chemo_response_numeric:- RAW_FILE_NAME=CDSR01257-01_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_15 CDSR01257-01_pos Tumor_staging_before_chemo:2 | Chemo_response_numeric:- RAW_FILE_NAME=CDSR01257-01_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_16 CDSR01291-01_neg Tumor_staging_before_chemo:4 | Chemo_response_numeric:4 RAW_FILE_NAME=CDSR01291-01_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_16 CDSR01291-01_pos Tumor_staging_before_chemo:4 | Chemo_response_numeric:4 RAW_FILE_NAME=CDSR01291-01_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_17 CDSR01292-01_neg Tumor_staging_before_chemo:1 | Chemo_response_numeric:- RAW_FILE_NAME=CDSR01292-01_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_17 CDSR01292-01_pos Tumor_staging_before_chemo:1 | Chemo_response_numeric:- RAW_FILE_NAME=CDSR01292-01_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_18 CDSR01382-01_neg Tumor_staging_before_chemo:3 | Chemo_response_numeric:3 RAW_FILE_NAME=CDSR01382-01_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_18 CDSR01382-01_pos Tumor_staging_before_chemo:3 | Chemo_response_numeric:3 RAW_FILE_NAME=CDSR01382-01_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_19 CDSR01405-01_neg Tumor_staging_before_chemo:4 | Chemo_response_numeric:- RAW_FILE_NAME=CDSR01405-01_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_19 CDSR01405-01_pos Tumor_staging_before_chemo:4 | Chemo_response_numeric:- RAW_FILE_NAME=CDSR01405-01_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_20 CDSR01563-01_neg Tumor_staging_before_chemo:3 | Chemo_response_numeric:- RAW_FILE_NAME=CDSR01563-01_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_20 CDSR01563-01_pos Tumor_staging_before_chemo:3 | Chemo_response_numeric:- RAW_FILE_NAME=CDSR01563-01_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_21 N003_neg Tumor_staging_before_chemo:3 | Chemo_response_numeric:2 RAW_FILE_NAME=N003_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_21 N003_pos Tumor_staging_before_chemo:3 | Chemo_response_numeric:2 RAW_FILE_NAME=N003_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_22 N004_neg Tumor_staging_before_chemo:4 | Chemo_response_numeric:3 RAW_FILE_NAME=N004_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_22 N004_pos Tumor_staging_before_chemo:4 | Chemo_response_numeric:3 RAW_FILE_NAME=N004_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_23 N010_neg Tumor_staging_before_chemo:3 | Chemo_response_numeric:2 RAW_FILE_NAME=N010_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_23 N010_pos Tumor_staging_before_chemo:3 | Chemo_response_numeric:2 RAW_FILE_NAME=N010_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_24 N017_neg Tumor_staging_before_chemo:- | Chemo_response_numeric:- RAW_FILE_NAME=N017_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_24 N017_pos Tumor_staging_before_chemo:- | Chemo_response_numeric:- RAW_FILE_NAME=N017_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_25 N018_neg Tumor_staging_before_chemo:4 | Chemo_response_numeric:2 RAW_FILE_NAME=N018_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_25 N018_pos Tumor_staging_before_chemo:4 | Chemo_response_numeric:2 RAW_FILE_NAME=N018_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_26 N020_neg Tumor_staging_before_chemo:3 | Chemo_response_numeric:2 RAW_FILE_NAME=N020_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_26 N020_pos Tumor_staging_before_chemo:3 | Chemo_response_numeric:2 RAW_FILE_NAME=N020_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_27 N023_neg Tumor_staging_before_chemo:1 | Chemo_response_numeric:- RAW_FILE_NAME=N023_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_27 N023_pos Tumor_staging_before_chemo:1 | Chemo_response_numeric:- RAW_FILE_NAME=N023_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_28 N026_neg Tumor_staging_before_chemo:1 | Chemo_response_numeric:1 RAW_FILE_NAME=N026_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_28 N026_pos Tumor_staging_before_chemo:1 | Chemo_response_numeric:1 RAW_FILE_NAME=N026_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_29 N032_neg Tumor_staging_before_chemo:1 | Chemo_response_numeric:- RAW_FILE_NAME=N032_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_29 N032_pos Tumor_staging_before_chemo:1 | Chemo_response_numeric:- RAW_FILE_NAME=N032_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_30 N030_neg Tumor_staging_before_chemo:- | Chemo_response_numeric:- RAW_FILE_NAME=N030_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_30 N030_pos Tumor_staging_before_chemo:- | Chemo_response_numeric:- RAW_FILE_NAME=N030_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_31 N034_neg Tumor_staging_before_chemo:3 | Chemo_response_numeric:3 RAW_FILE_NAME=N034_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_31 N034_pos Tumor_staging_before_chemo:3 | Chemo_response_numeric:3 RAW_FILE_NAME=N034_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_32 N035_neg Tumor_staging_before_chemo:4 | Chemo_response_numeric:2 RAW_FILE_NAME=N035_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_32 N035_pos Tumor_staging_before_chemo:4 | Chemo_response_numeric:2 RAW_FILE_NAME=N035_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_33 N039_neg Tumor_staging_before_chemo:2 | Chemo_response_numeric:- RAW_FILE_NAME=N039_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_33 N039_pos Tumor_staging_before_chemo:2 | Chemo_response_numeric:- RAW_FILE_NAME=N039_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_34 N045_neg Tumor_staging_before_chemo:4 | Chemo_response_numeric:- RAW_FILE_NAME=N045_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_34 N045_pos Tumor_staging_before_chemo:4 | Chemo_response_numeric:- RAW_FILE_NAME=N045_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_35 N046_neg Tumor_staging_before_chemo:4 | Chemo_response_numeric:2 RAW_FILE_NAME=N046_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_35 N046_pos Tumor_staging_before_chemo:4 | Chemo_response_numeric:2 RAW_FILE_NAME=N046_pos.RAW SUBJECT_SAMPLE_FACTORS Patient_36 N051_neg Tumor_staging_before_chemo:2 | Chemo_response_numeric:- RAW_FILE_NAME=N051_neg.RAW SUBJECT_SAMPLE_FACTORS Patient_36 N051_pos Tumor_staging_before_chemo:2 | Chemo_response_numeric:- RAW_FILE_NAME=N051_pos.RAW #COLLECTION CO:COLLECTION_SUMMARY Tumor tissue samples were placed in a 1.8mL cryovial with either DMEM or RPMI CO:COLLECTION_SUMMARY cell culture medium and kept on ice during transport. In the laboratory, they CO:COLLECTION_SUMMARY were immediately placed into 1mL 13C labeled glucose medium in 24-well cell CO:COLLECTION_SUMMARY culture plate and incubated at 5% CO2 and 37oC on a shaker for 24h. CO:SAMPLE_TYPE Tumor cells #TREATMENT TR:TREATMENT_SUMMARY Patients received chemotherapy post tumor tissue collection. Chemotherapy varied TR:TREATMENT_SUMMARY based on patient-specific conditions. Information regarding chemotherapy outcome TR:TREATMENT_SUMMARY in terms of complete regression (1), partial regression (2), stable disease (3), TR:TREATMENT_SUMMARY or progressive disease (4) was collected after chemotherapy regimen was TR:TREATMENT_SUMMARY completed. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY After incubation, media and tissue sample were transferred to 1.5mL SP:SAMPLEPREP_SUMMARY microcentrifuge tube and centrifuged for 5min. 13C-glucose media was aspirated SP:SAMPLEPREP_SUMMARY and specimen was washed with PBS and centrifuged for 5min, twice. After wash, SP:SAMPLEPREP_SUMMARY 500mL acetonitrile was added and tissue was homogenized with pellet mixer. After SP:SAMPLEPREP_SUMMARY 2-3min homogenization, 376mL of DNase/RNase free water and 250mL chloroform were SP:SAMPLEPREP_SUMMARY added. Contents were vortexed until milky-white color and centrifuged for 20min. SP:SAMPLEPREP_SUMMARY Top (polar) layer was aspirated and frozen at -80oC. As control, a NSCLC tissue SP:SAMPLEPREP_SUMMARY biopsy was incubated in unlabeled glucose media for 24h and processed likewise. SP:SAMPLEPREP_SUMMARY Sample polar layers were flash frozen in liquid N2, then lyophilized for 24-48h SP:SAMPLEPREP_SUMMARY until dried #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Used a reversed phase chromatography (RPC) column and a hydrophilic interaction CH:CHROMATOGRAPHY_SUMMARY chromatography (HILIC) column configured to form a parallel 2DLC-MS system CH:CHROMATOGRAPHY_TYPE Parallel 2DLC-MS CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Thermo Accucore HILIC (100 x 2.1mm, 2.6um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS - #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak intensity MS_METABOLITE_DATA_START Samples CDSR00877_01_pos CDSR00894_01_pos CDSR01023_01_pos CDSR01042_01_pos CDSR01092-01_pos CDSR01154-01_pos CDSR01155-01_pos CDSR01156-01_pos CDSR01177-01_pos CDSR01192-01_pos CDSR01197-01_pos CDSR01202-02_pos CDSR01256-01_pos CDSR01257-01_pos CDSR01291-01_pos CDSR01292-01_pos CDSR01382-01_pos CDSR01405-01_pos CDSR01563-01_pos N003_pos N004_pos N010_pos N017_pos N018_pos N020_pos N023_pos N026_pos N032_pos N030_pos N034_pos N035_pos N039_pos N045_pos N046_pos N051_pos Factors Tumor_staging_before_chemo:2 | Chemo_response_numeric:2 Tumor_staging_before_chemo:3 | Chemo_response_numeric:3 Tumor_staging_before_chemo:4 | Chemo_response_numeric:4 Tumor_staging_before_chemo:3 | Chemo_response_numeric:3 Tumor_staging_before_chemo:2 | Chemo_response_numeric:1 Tumor_staging_before_chemo:1 | Chemo_response_numeric:3 Tumor_staging_before_chemo:3 | Chemo_response_numeric:4 Tumor_staging_before_chemo:4 | Chemo_response_numeric:- Tumor_staging_before_chemo:4 | Chemo_response_numeric:2 Tumor_staging_before_chemo:4 | Chemo_response_numeric:3 Tumor_staging_before_chemo:3 | Chemo_response_numeric:- Tumor_staging_before_chemo:4 | Chemo_response_numeric:4 Tumor_staging_before_chemo:3 | Chemo_response_numeric:3 Tumor_staging_before_chemo:2 | Chemo_response_numeric:- Tumor_staging_before_chemo:4 | Chemo_response_numeric:4 Tumor_staging_before_chemo:1 | Chemo_response_numeric:- Tumor_staging_before_chemo:3 | Chemo_response_numeric:3 Tumor_staging_before_chemo:4 | Chemo_response_numeric:- Tumor_staging_before_chemo:3 | Chemo_response_numeric:- Tumor_staging_before_chemo:3 | Chemo_response_numeric:2 Tumor_staging_before_chemo:4 | Chemo_response_numeric:3 Tumor_staging_before_chemo:3 | Chemo_response_numeric:2 Tumor_staging_before_chemo:- | Chemo_response_numeric:- Tumor_staging_before_chemo:4 | Chemo_response_numeric:2 Tumor_staging_before_chemo:3 | Chemo_response_numeric:2 Tumor_staging_before_chemo:1 | Chemo_response_numeric:- Tumor_staging_before_chemo:1 | Chemo_response_numeric:1 Tumor_staging_before_chemo:1 | Chemo_response_numeric:- Tumor_staging_before_chemo:- | Chemo_response_numeric:- Tumor_staging_before_chemo:3 | Chemo_response_numeric:3 Tumor_staging_before_chemo:4 | Chemo_response_numeric:2 Tumor_staging_before_chemo:2 | Chemo_response_numeric:- Tumor_staging_before_chemo:4 | Chemo_response_numeric:- Tumor_staging_before_chemo:4 | Chemo_response_numeric:2 Tumor_staging_before_chemo:2 | Chemo_response_numeric:- HODE_analog (S) HODE (R)-2-Hydroxybutyric acid Hydroxybutyric acid_analog_1 (S)-(+)-1,2-Isopropylideneglycerol 1-Methyl-L-histidine 523600.0366 3623929.309 14876492.9 1165896.769 12-Aminododecanoic acid 11510247.89 1522887.564 4821009.093 13C (R)-2-Hydroxybutyric acid 13C Hydroxybutyric acid_analog_01 13C 2-Aminobutyric acid 510495.4853 13C Hydroxybutyric acid_analog_02 13C 3-Hydroxypyridine 26695.32957 13C 3-Phenyllactic acid 13C 4-Guanidinobutyric acid 3438593.333 13C L-Pyroglutamic acid_analog_1 13C 5-Aminovaleric acid 543373.0521 82465.00248 8463481.407 5761987.541 22675651.77 52575149.58 39873845.06 13C 5-Aminovaleric acid_analog 301838.5601 1027431.846 3724190.89 13C 5-CMP 13C 5-Hydroxytryptophan 185796.052 583984.9829 13C Acetyl-L-carnitine 24276098.03 1834124.896 4049339.041 721395572.7 1633909.301 16376888.48 156445132.4 1353655.112 47322406.92 16758663.12 4864693.127 37843.31098 16646521.31 37599268.74 149672.0981 819343.3163 57125.4076 396741.4408 21359.63981 2011516.948 76317704.27 13C Acetylcholine 4803876.504 3732629.39 10294143.11 363269.063 146784.944 13C Adenine 516201.9994 659202.1488 35646.48868 75396.41016 141752.1438 364785.1462 13C Adenosine 51605848.27 4419913.393 8235720.537 84060729.23 22122270.72 14726707.59 14721769.1 5324908.715 77160043.89 35914175.97 16628882.66 2823487.6 37185524.63 57902765.74 82152025.69 330874.8728 287466.4675 369908.115 40826.44877 168428.3626 1483989.483 1402114.503 297399.227 162699.6872 254355.1895 3825154.615 11867358.16 13C Adenosine 5'-monophosphate 3061218.633 13C Adipic acid 13C Adonitol 13C Alanine 8442308.25 13C Alanine_analog 1326258.036 14383887.73 31859.95764 179798.4597 41418.69729 27361.23922 255847.6178 209628.5001 726965.8949 4477338.025 13C alpha-Amino-n-butyric acid 13C alpha-D-Glucose1-phosphate_analog 13C alpha-Glycerol phosphate 13C alpha-Ketoglutarate 13C Arginine 4271105.241 46479414.14 2643278.995 2395665.281 3274391.539 6211753.051 2797953.721 52254631.18 34180362.81 41915005.36 2395626.948 6965441.32 898702.983 16141714.28 3270119.521 2766482.984 28631961.78 14089063.73 464400.078 1665843.446 1437225.832 5772491.986 491511.7285 231679.9177 1001496.221 1151259.199 160979.6318 173546.2024 415487.6011 84566.84267 907175.7248 6642125.039 13C Asparagine 633884.8437 13C Aspartic acid 410253.8026 2473917.776 2379267.928 875335.5713 1393355.951 478008.9736 13C Aspartic Acid 636635.0099 13C Azelaic acid 13C Benzoic acid 13C Betain 30654664.27 10544236.43 10301349.31 277027097.4 91217466.6 16712071.45 79175885.26 18297796.16 13C Betaine 2389399.109 35862571.28 7791872.074 13C Betaine_analog 6705965.598 109332573.1 36603001.33 117343389.2 108695672.9 49720738.02 79197970.35 54457176.41 216517799.4 23491376.69 13C Carnitine 23867505.04 670859.1039 13C Choline 3983934.531 12821394.4 117746387.1 70377653.53 11174464.51 133411502.4 37520713.38 164304043.1 2443208.904 90481.08338 15481631.67 13C cis-Aconitate 13C cis-Aconitic acid 13C Citraconic acid 13C Citrate 13C Citric acid 13C Citrulline 5216899.975 279431.2191 314220.7498 400602.9677 293485.8265 65422.23171 188591.516 72414.52068 149740.497 127997.7739 58162.18159 163546.7717 159780.9056 45323.07077 13C Coenzyme Q1 973733.0712 1771950.955 1367807.035 13C Creatine 3520248.591 43647237.6 37589916.31 1200346.723 8480751.07 84900076.61 1644428.122 61124006.89 26172850.09 5412413.453 9442189.664 651379.904 13064056.95 304444.823 390820.2145 4597689.439 13C Creatinine 3157814.964 1717222.056 9693614.94 1764624.235 524961.2243 28563523.12 1332606.749 1615545.374 1464003.823 3146519.981 1966338.977 83607.30462 229727.2092 631927.2937 70448.27346 138509.6802 332058.1871 121100.1828 140763.5862 83458.84324 52311.88526 106425.17 90821.90571 308828.5237 13C Cystathionine 984695.8012 13C Cystine 1176874.102 13C D-(+)-Malic acid 13C D-Fructose-1,6-Bisphosphate (F1,6BP) 13C D-Fructose-1,6-Bisphosphate (F1,6BP)_analog 13C D-Fructose-6-Phosphate (F6P)_analog_1 13C D-Fructose-6-Phosphate (F6P)_analog_2 13C D-Glucose-6-Phosphate (G6P) 13C D-Glucose-6-Phosphate(G6P)_analog 13C D-Glucose (Glc)_analog 13C D-Ribulose-5-phosphate 13C DL-Glyceraldehyde 3-phosphate 13C DL-β-Leucine 13C DL-p-Hydroxyphenyllactic acid 13C Eicosapentaenoic acid 1082362.212 795891.5727 1236419.816 13C Eicosapentaenoic acid (EPA) 1253760.766 1899063.247 2605703.542 2601709.938 1506783.974 2509225.246 13C Folic acid 5506.365605 8028.920746 12554.7299 13C Fructose 13C Fructose_analog_1 13C Fructose_analog_2 13C G (Guanosine) 543369.4025 3163486.593 9504416.4 21713.43293 177205.929 63933.89113 310868.3059 347733.7044 117709.5613 123852.0395 224906.7333 132201.3092 146524.7813 170739.6921 829035.9221 13C Gluconic acid 13C Glucose 13C Glutamic acid 1688247.744 511693.3549 1836746.475 5293756.163 5017914.98 37525987.44 640793.7521 24571044.3 3615729.95 10985014.89 9574378.34 8421795.977 14439551.09 14849.03785 7790.658754 80443.68569 1606781.256 1169273.704 109647.9633 849749.8496 182758.1639 3804439.089 9987389.336 13C Glutamine 27757425.02 4552504.036 1596923.566 8102776.632 7082995.124 4614201.807 13276467.74 7590069.419 16749.11924 2821270.739 86123.2761 7990.008157 371290.9787 2288731.273 13C Glutaric acid 13C Glutaryl-L-carnitine 3036602.464 13C Glutathione 20143872.65 13C Glyceraldehyde 3-phosphate 426288.7698 13C Guaiacol 4131.713921 13C Guanine 5636637.914 37473104.75 351080.3396 153122.2661 7781.803274 61298.19427 20236.30484 68300.15545 10324.84774 75531.10532 1093439.507 13C Guanosine 13C Histamine 2982599.039 9768843.58 5929631.282 32464432.53 25767176.35 56552.96092 112300.7271 137138.1552 762226.2199 114819.462 32056.55416 311886.5391 1326659.566 94916.30155 13C Histidine 5627123.091 205237.1672 10041406.72 3742352.086 4095555.689 8944025.334 5070562.611 27773442.35 8040148.518 11726526.19 13C Hypoxanthine 3430356.834 932093.1119 15908264.42 3192372.17 37596205.31 19591692.27 8722752.957 5772396.187 10372699.75 72648555.36 825168.2514 495996.2151 62999.17135 78611.94958 137829.6819 892893.5049 13C Hypoxanthine_analog 9099105.082 13C α-D-Glucose-1,6-bisphosphate 13C Inosine 1068327.178 689156.6885 3717027.16 13C Isocitrate 13C Isoleucine 79387314.53 23635240.24 8738457.5 137091.0043 5542598.483 59019643.4 13C Itaconic acid 13C L-alpha-Amino-n-butyric acid 13C L-alpha-Aminoadipic acid 14010547.48 3144808.805 2248415.114 12347449.43 5119391.94 34049219.16 16911810.06 18782757.51 13C L-Glutathione (reduced) 24206443.47 13C L-Glutathione oxidized 1761156.977 3923962.651 188933.4128 13C Proline_analog 1065585.011 13C L-Pyroglutamic acid 15348381.48 395143.4504 8494106.229 516761.427 4893130.533 889882.4477 7094836.46 127751.115 2048076.768 2687291.981 2627906.89 13C L-Pyroglutamic acid_analog_2 13C L-Threonic acid 13C Lactate 13C Leucine 2583940.512 350406.2592 5946951.375 78903842.53 13C Leucine_analog_1 12699847.69 7316654.42 13C Leucine_analog_2 10697483.73 7879071.867 31831759.04 13C Levulinic acid 13C Linolenic acid 63474.6158 185961.0711 13C Lysine 510744.8227 153776.3105 22707553.08 966128.7425 13C Malate 13C Malic acid 13C Mannose 13C Methionine 2725329.38 16433924.57 3905886.73 3403369.574 2615823.965 3396063.201 27887768.53 9146685.253 5482947.676 76474148.99 52591177.07 16611165.46 1798194.847 58325812 30668807.29 94535661.22 5425372.971 365264.7446 2244254.453 1976800.021 1687415.379 90895.8888 376899.4928 261913.9568 743304.7328 911466.4749 113831.4226 406728.8568 390583.6651 2864414.881 1989196.545 13C Methionine sulfoxide 1078020.788 1852634.535 5750179.85 2494782.436 519890.2133 2830826.938 539745.0464 1432694.691 632386.7272 971774.0797 146643.0885 792539.6194 358145.1943 1033204.582 590537.5443 194387.5603 196342.2003 350197.174 808059.0156 1709463.668 13C N-Acetyl-DL-glutamic acid 13C N-Acetyl-L-glutamic acid 4082181.986 13C N-Acetylneuraminic acid 13C N-Isovalerylglycine 13C N1-Acetylspermine 1160270.069 825524.2773 13C Methylguanosine 699503.3202 13C N3,N4-Dimethyl-L-arginine 1593063.311 190593.1676 2766156.417 2207462.17 116719.792 380171.377 13C N6-Acetyl-L-lysine 342782.1315 13C N6,N6,N6-Trimethyl-L-lysine 417465.2237 6938768.597 16206.19947 13C N8-Acetylspermidine 12935925.84 1050571.373 26019091.94 1717390.972 18755907.83 232056.009 22412071.99 5953659.254 1588515.191 1313745.755 112703.0222 5772418.724 32452.40883 490882.8596 13C Niacinamide 834763.0332 13C Nicotinamide 5263673.097 2106586.445 1253811.392 41587702.18 12225856.55 675838.1115 9814156.362 3856226.558 1755615.144 13C O-Acetylserine 13C O-Phosphoethanolamine 5038705.296 13C Oleamide 39543624.07 1837044.701 65461303.88 668739.6669 13C Ornithine 266159.3202 13C Pantothenic acid 59933.19016 887930.49 13C Phenylalanine 40829797.77 3477020.657 43492683.8 7410047.189 2124908.55 1140186.098 34477033.67 13C Phenylpyruvic Acid 13C Pinolenic Acid 305230.9357 13C Proline 4733154.471 1539899.191 860966.8298 585994474.8 4165466.897 47520565.66 2923528.574 108228934.3 82076.10581 18413.02202 12337998.57 13C Propionylcarnitine 167435.6659 270030.6744 13C Pyridoxal 30076757.52 15448201.27 395872.3992 424248.4906 430202.3019 817237.3133 13C Pyridoxine 495934.3327 192262.3535 13C Pyroglutamic acid 33911.55427 13C Pyruvate 13C Ribose 13C Salicylic acid 13C Salsolinol 273317.4705 657270.7634 1462109.127 548663.6901 188199.2566 2383566.404 574600.1871 13C Sarcosine 296775.0181 29013463.56 5022612.99 7806519.175 4641642.117 6963054.698 54706954.35 13C Serine 41275.7181 13C Sorbitol 13C Spermidine 13974.38929 12130.53066 13C Spermine 12193.29725 185013.2884 13C Succinate 13C Succinate_analog 13C Succinic acid 13C Sucrose 13C Taurine 389945.2692 11852023.65 623587.4461 1102810.47 608373.6564 1400347.577 13C Thiamine 5395593.702 13C Threonine 4893937.291 13C trans-Ferulic acid 13C Tryptophan 26693912.98 9037422.334 94923.1547 265985.9105 47643.88403 335290.0503 178951.7179 396761.7863 3599171.49 4229028.442 1655544.756 191131.5733 321840.6946 340101.5445 523828.9009 749714.294 177765.2351 82028.29478 269633.2282 1268051.621 1741263.766 13C Tyrosine 23274741.29 2055951.288 700826.6394 3795253.803 3756928.265 383341.4062 125229.5917 13C UDP-Glucose 13C UDP-N-acetylglucosamine 13C Urea 489630.1912 489801.8182 406704.1655 189332.1089 101394.3863 2658806.292 435933.8612 731243.3383 285150.3653 16137.65538 305911.566 466764.9465 77386.94027 26936.73204 58834.24071 101395.6394 23590.2866 42012.10419 16023.61184 22169.50338 23938.24633 22164.44752 19436.9262 13C Uric acid 13C Uridine 13C Urocanic acid 6257610.408 3366516.164 1916364.318 77339.12829 33244.15717 1105250.895 63605.66433 13C Urocanic acid_analog 10000212.79 13C Vaccenic Acid 2323509.875 13C Valine 15325800.01 1487311.59 2055658.426 878815.9222 3207894.499 4281993.962 42232728.3 135025110 149309451.9 8283987.511 13C Xanthine 13C Y (Pseudouridine) 2'-O-Methyladenosine 1074994.467 8392047.092 11059935.87 10913906.54 4187040.853 3928125.608 5230447.994 2-Aminoadipic acid 2-Aminoadipic acid_analog 2852122.744 6920909.374 667037.1657 9152897.904 8296960.295 4814751.94 5014974.908 2384845.573 1236312.283 Aminobutyricacid 10895883.07 2509521.64 17102620.15 3669443.252 1075291.89 1180433.091 7946439.76 2-Hydroxybutyric acid 2-Hydroxycinnamic acid 36474568.59 326160732.2 52217542.91 2-Hydroxyvaleric acid 2-Ketobutyric acid Aminobutanoic acid 8523417.726 5860673.672 16395868.32 18763951.11 21654025.17 13255204.25 21784014.43 19583211.5 12114434.91 15085656.08 13423486.29 Aminobutanoic acid_analog_1 17565373.79 23975417.56 16628589.06 6043030.287 8729021.496 63556922.98 Aminobutanoic acid_analog_2 18400175.66 30572167.84 3-Hydroxybutyric acid Hydroxybutyric acid_analog_2 3-Hydroxypyridine 680178.5852 10279243.34 2297501.67 3884950.461 1498438.918 1282029.234 7368590.221 2466801.828 3189030.103 7938820.601 3195386.428 2194006.012 2968821.2 4707042.783 5196155.416 5143225.192 7023220.817 29011850.58 10983175.88 3-Methyl-L-histidine 271633.845 156888.9552 270264.0252 22101751.37 80625.62677 649390.5731 201876.5086 3-Phenyllactic acid 3-Ureidopropionic acid 512563.6528 384054.5223 897597.2683 3970403.356 10761001.63 4-Acetamidobutanoic acid 10891367.99 7896543.108 2001266.062 566498.8756 3144623.852 646298.1238 2070797.811 2371932.863 1898798.684 1141557.92 2513212.636 4-Guanidinobutanoic acid 1546353.068 75526420.65 9630529.428 4-Guanidinobutyric acid 15006512.24 14663754.1 10353740.79 77179380.52 13461553.34 29912971.17 4-Methyl-2-oxovaleric acid 4-Methyl-5-thiazoleethanol 849032.0759 13188180.8 3926932.536 4-Nitrophenol 4-Oxoproline 4-Oxoproline_analog 5-Aminovaleric acid 36618070.67 130653920.8 13285998.48 41015507.07 22458494.91 815802534 210955334 1705473863 182988318.3 1304340684 1731846264 533745697.5 752448003.3 260407563.1 1801171620 5-Aminovaleric acid_analog 174180290.3 264197093.1 291126607.8 2147193500 396114705.1 265934190.8 5-CMP 5-Hydroxyindole-3-acetic acid 6877080.845 1584291.854 5-Hydroxytryptophan 7334421.02 3727640.918 581954.9961 2766839.764 403507.1002 1893665.564 9695775.522 21843547.12 1601405.7 6-Hydroxycaproic acid Acetyl-L-carnitine 467840881.4 9876760.068 27282289.44 27211031.07 53527403.23 2109089518 42506389.11 29557912.86 39413570.32 1598829281 12354909.46 253101538.2 276825446.2 424597002.3 4726509.839 104353160.1 485900317.7 336667070.4 5606342.894 2010483.169 3803338.419 875400.2346 576393.5948 1234383.969 512519.5849 5861838.556 8765614.892 3411712.62 1571176.845 2373202.951 5347069.179 28245626.77 217279432.4 Acetylcholine 11054054.53 2363516.007 5439505.129 4645891.716 19147396.25 278395117.6 27038951.49 26177568.51 2764356.51 48685318.47 851734.7734 39484365.35 7230143.717 8889948.389 796792.772 1826182.028 11977277.05 13500659.9 309638.6344 548267.8646 178260.4602 939014.0231 749364.5319 85224.36577 128255.1751 325908.4338 688396.3839 718914.9282 451393.7843 451712.6724 246011.7754 672374.9903 2893496.238 Adenine 9661449.085 9067548.203 35987253.56 6114406.395 9311319.678 4324287.351 101514660.6 10565670.56 5583114.667 727837.9261 1621202.654 586940.1657 97365.79974 134518.6114 322749.786 718986.2458 1607717.349 1782702.046 761433.8287 500651.1288 277474.2801 2455857.255 6465670.252 Adenosine 43673156.52 76262922.46 31929838.49 577376570.2 47665858.96 41739179.9 16401733.61 69402327.43 19153222.08 229628851.9 105500773.9 280922617.4 25890920.05 195381048.3 806018480.5 605099228.5 128340534.7 4218356.039 17395576.55 5860431.725 1032827.837 1487784.202 1734319.642 6805727.892 11715467.14 16880368.74 2034046.22 2186455.228 3025046.896 15805544.73 34636718.64 Adenosine 5'-monophosphate 19210295.3 Adipic acid Adonitol Alanine 28313762.56 13221097.8 Alanine_analog 2283438.417 51140522.98 34592239.63 5233868.624 6924940.616 3812166.91 36901572.82 2263444.187 4414636.029 790063.789 1460679.737 6225126.927 731902.287 521313.4062 424317.1429 1374300.411 938669.7403 1144425.827 625475.5017 972282.3105 1375748.216 821543.8595 2672617.493 alpha-Amino-n-butyric acid alpha-Aminoadipic acid 996567.4768 1273144.086 alpha-Glycerol phosphate alpha-Ketoglutarate alpha-Ketoglutaric acid Arachidonic acid (ARA) Arginine 81134477.03 743990235.2 48720278.18 35461900.27 46329100.17 60281594.34 121122465.4 55287412.18 700703476.7 581137131.5 692147642.9 44955993.5 128511836.9 23625895.82 283548143 64373264.24 12955246.76 18999675.77 95808415.45 489934421.7 223227063.1 11268606.72 7493497.386 27130033.41 20521051.83 92241609.12 2897744.363 3882437.743 16546423.45 18342383.12 4599218.135 5763572.589 7433495.349 12766696.19 7829684.737 106215673.9 Asparagine 8605859.701 18386228.63 Aspartic acid 1466629.469 7748097.182 27755611.13 1846839.406 10930146.18 3048177.72 6441611.404 942611.0787 16971436.02 10741116.02 5648982.199 1695739.545 Aspartic Acid 180162.2815 152997.4904 709637.5394 15966667.7 7559407.589 Azelaic acid Benzoic acid Betain 554638617.2 766088739.7 2491539005 563007165.9 3931952648 6060090114 1396797774 Betaine 570989034.7 101994469.1 853379955.5 777131679.7 3409517864 667016396.9 374995834.2 Betaine_analog 1577085921 1182515781 1738336549 225573533.5 1638813418 2059164095 191611449.3 888993629.7 1992010710 932389390.1 310960376.8 Caffeine 12094.81079 42880.03353 23559.26691 210768.0889 23914.40069 57134.05154 127839.5759 71886.17335 20383.23725 25808.6607 28984.87926 92208.49292 17157.69988 45551.22153 Carnitine 67323085.25 1421451599 49201341.52 527728493.9 253942554.5 241855126.6 12564366.28 202026203.4 258085632.2 341360526.8 18934832.66 2552463.723 6456962.248 7615991.047 2761457.176 1678023.933 2302663.281 5657231.785 9760827.586 5017053.058 3146228.632 2792666.626 7725087.403 20613212.66 228806951.2 Carvone 2579708.739 1350135.311 4086337.035 1213626.911 375742.5632 490952.8767 3102788.072 6481574.1 181225.5234 849752.7335 6278313.86 4558810.188 971821.5808 2121989.378 Choline 993960366.2 293240645.3 551733166.4 355159304.7 243358168.8 6170151768 817080845.1 347235872.5 76062882.99 2091669502 64109711.74 3339890534 2984340391 2035019530 71994328.84 776551993.2 955247722.2 5024416696 325889980.7 36856126.99 428185461 75181998.93 57299449.69 35640031.28 74122034.59 43904723.89 101267536.9 136874282.4 36656925.84 30793933.99 36542196.19 182007323 166376120.3 cis-Aconitate cis-Aconitic acid Citraconic acid Citrate Citric acid Citrulline 788826.7692 19333409.02 105794917.4 16769791.53 5150055.732 16646556.1 9731323.279 5198111.806 5311054.691 7518754.262 2518370.265 1474748.329 4057565.672 1802996.658 1554926.837 2616231.679 1492812.856 3295248.778 1595611.275 1324508.409 2729294.799 Coenzyme Q1 100664664.2 107439630.9 222057530.2 252374974.7 234573889.7 225591068.3 234694141.7 236099097.8 Creatine 9895074.383 89894885.84 999412466.8 381806535.2 24805170.89 30909028.49 27799486.94 201367245.7 1973275702 48827617.19 24535507.96 13995881.39 1405117855 2221649.047 619070018.1 128853608.7 157634413.6 3168001.412 25581244.03 27398234.8 275386887.6 8118517.968 3261545.184 3503093.768 4551457.403 1000489.915 1787898.905 348025.9742 5132007.556 3758511.979 5808743.585 2035051.155 2243392.241 16649353.06 17291814.55 111650805.4 Creatinine 9328794.456 8751555.757 11199013.64 6939323.917 8347871.346 9340012.57 7921027.877 96028742.83 20246108.97 5086028.292 43315913.27 231127887.4 42354801.6 15417363.77 660646459.3 32716012.36 34357407.02 40094506.77 37142886.37 76422312.01 49123550.28 2194009.456 5387717.175 31646677.9 2024765.249 1955566.338 3374539.423 7921085.096 3285937.933 3408122.476 4249059.884 1500050.824 2614284.29 2247209.223 7242085.622 Cystathionine 22222707.87 Cysteine 1061648.602 672965.3159 1300340.841 737343.591 1122877.062 6986290.775 878359.8676 992626.5381 Cystine 20873461.74 2302334.608 3090552.854 1375703.692 8211330.391 596430.5605 16435801 23549132.6 16859801.79 82495.11973 659566.1716 575094.4778 2581479.457 68844.91696 544862.1666 504511.2287 687803.689 1246022.511 194953.8955 150661.1703 248845.0674 269566.947 14992.29777 Cystine_analog 2077215.907 1800831.328 2517343.076 3630146.677 2133018.533 4809682.15 2344175.4 791532.0417 31789862.73 11865391.16 431397.5965 Cytidine 541631979.3 Cytosine 8093729.053 3683196.714 D-(-)-Mannitol D-(-)-Ribose D-(+)-Malic acid D-Fructose-1,6-Bisphosphate (F1,6BP) D-Fructose-1,6-Bisphosphate (F1,6BP)_analog D-Fructose-Phosphate_analog_1 D-Fructose-Phosphate_analog_2 D-Glucose-6-Phosphate (G6P) D-Glucose-6-Phosphate (G6P)_analog Glucose_analog D-Glyceraldehyde3-Phosphate(GADP) D-Ribulose-5-phosphate Aminoisobutyric acid Decanoic acid Dihydrothymine 9435024.87 7860181.986 DL-Glyceraldehyde 3-phosphate DL-β-Leucine DL-p-Hydroxyphenyllactic acid DL-Stachydrine 6146087.646 2615050.971 Docosahexaenoic acid (DHA, FAC22:6n3) Dodecanedioic acid Eicosapentaenoic acid (EPA) 1089498.841 1108008.521 1274340.091 1138467.498 1076135.99 1118431.008 Estrone 119387.2635 1334410.087 1458314.546 1420061.618 1556307.689 1464849.75 1306676.208 Ethanolamine 673417.1114 1071011.239 1636577.022 2885227.365 3298391.102 56608.25822 2649755.705 2351960.78 4461624.081 1434176.366 Folic acid 329726.9794 126487.6886 1362463.403 79738.26734 143238.9187 243981.6102 241573.3762 443217.9189 92831.47257 38699.59193 426320.732 701470.3221 Fructose Fructose_analog_1 Fructose_analog-2 Fumarate Fumarate_analog_1 Fumaric acid G (Guanosine) 360118.0743 6193769.777 2133389.431 4891268.808 11247485.64 42917822.84 105204377.3 24341778.24 189563.39 3678159.054 609238.1041 34799.97768 84915.20045 145857.1865 458964.5892 278884.4581 737150.9548 137764.8974 105188.5172 147504.4558 72036.59852 1864985.785 gamma-Amino-n-butyricacid 6075635.874 7638972.025 2574573.066 68405894.41 9182160.298 5826409.124 5870797.756 4587130.445 9732845.413 31299163.58 6060683.898 gamma-Aminobutyric acid 23849678.82 12710530.72 Gluconic acid Glucose Glucose-6-phosphate Glucose 1-phosphate 204329.9008 Glutamic acid 45463554.48 12623818.52 8547684.847 1514907.93 1046705.054 611464.7637 39435131.3 12415717.28 12745103.82 83761369.49 414233825.7 10333372.29 170028860.5 102223599.2 128782082.6 6245303.008 221311549.4 262240243.2 188649489.5 11851200.82 3324617.814 4428169.867 71300083.52 6159952.244 2784603.218 3068360.017 4748954.339 34220054.08 16523520.09 3215046.825 14137454.61 18328438.54 59916465.47 223130109.9 Glutamine 462923237 1208476118 90561839.41 862371.3498 1148817.914 15482075.34 41162013.25 2823609.809 313625589.1 842132548.8 103138053.3 309815325.9 394614970.2 356861227.4 36473296.84 366866608.6 524458048.2 414879275.8 30273561.97 4361333.133 15498121.04 11437030.52 43690717.37 3167039.498 8637961.38 5116940.234 22228150.79 2857899.854 3591060.645 2755214.918 1676949.097 5169435.987 55434659.49 Glutaric acid Glutaryl-L-carnitine 1490428.488 51010361.49 17922535.42 77184209.72 45286092.12 227869224.1 Glutathione 1719630.645 2475087.423 216899560.4 Glyceraldehyde 3-phosphate 12809300.11 Glycine 2178295.495 892553.2144 11124493.62 14528322.91 42338464.84 9229025.691 13255020.65 10621547.12 4108716.607 1525849.92 19156310.08 4269329.6 1650651.485 271122.471 3174724.611 3092133.942 7517793.743 750630.1313 Guaiacol 276638.02 283176.303 641241.0277 233331.8717 34946.27016 85351.37289 88882.03223 574692.3205 30500.79814 35472.50521 314706.9795 306878.0716 201615.618 Guanine 15248070.89 7068729.713 4438444.427 126143262.1 770511209.3 19025945.12 224424.8225 5383569.674 403463.2918 84115.05009 930789.4715 655734.459 2308234.341 401093.0836 2257958.377 601696.2388 83589.6931 196934.0266 233732.2556 6744468.562 Guanosine Hexanoic Acid (FAC6:0) Histamine 3360017.815 68228548.88 5712813.727 190775707.3 115448743.2 2693565.225 602025605.5 476736748.9 32380527.55 1145722.003 351547.7351 24682.17167 102855.5531 3945980.722 2747641.82 13905844.67 2320651.441 3450736.705 6122362.858 83400.92658 25690324.26 2754694.799 Histidine 123209939.9 30444681.26 159492803.3 76331160.49 74411439.32 154539812.9 78579249.91 443641972.3 142867846.8 216824203.9 Hypoxanthine 2703154.046 70776433.63 21163212.66 211983205.3 28058310.66 123364611.9 25404833.42 24429389.74 795777514.7 31053633.03 13989644.35 10879434.41 68708915.1 8025823.075 648533544.5 372701920.2 176689175.9 8804575.805 114369473.3 207669583.4 1315974658 25679573.07 831901.6013 10494563.22 4040140.716 294703.3967 300896.8835 323215.2267 1162155.286 1311121.768 1838607.924 295108.7212 283978.2123 396607.249 2330385.869 16060501.18 α-D-Glucose-1,6-bisphosphate Inosine 7218679.499 1387756.322 15847642.41 Isobutyric acid Isocitrate Isoleucine 22427844.05 9370018.865 169174328.6 848323021 471880947 3517304153 1915798473 874775920.8 154196264.4 1351964765 1630767306 3265655351 577299230.6 35205111.29 190323957.7 154869547.4 130486028.3 14641351.8 38107510.31 29662485.43 44989353.07 59310549.43 9851296.326 14432147.93 22734533.11 79696290.08 138679336.9 Isoleucine_analog 121030367.1 147281149.1 68259722.82 1908305194 337957420.6 51985503.8 Itaconic acid L-alpha-Amino-n-butyric acid L-alpha-Aminoadipic acid 38099035.46 6207339.071 11450417.23 7548590.332 4204271.85 48924318.93 54702607.5 38334985.95 L-Glutathione (reduced) 78133664.2 L-Glutathione oxidized 3511007.466 8523713.958 9765630.928 3906401.052 L-Kynurenine 4907542.139 830929.0965 15333105.66 2910847.09 42293677.92 24762789.89 15342213.99 64836868.89 10350004.85 11958462.59 8067638.784 73906636.45 1189955.214 Pipecolinic acid_analog 7462765.438 719863.1013 1062786.124 24412401.97 4942839.223 2921750.678 L-Pyroglutamic acid 275153862.1 70384485.97 196119799 615095410.7 68578502.6 195098480.6 255276627.1 231584833 24778207.91 233040640.1 376321456.8 295933340.3 16176250.97 L-Pyroglutamic acid_analog L-Rhamnose_analog L-Threonic acid L-Threonine 10420988.23 24591696.04 67154898.48 72547694.47 8027206.143 12494129.76 9634299.227 25102066.79 13152230.18 5873727.617 14098321.82 14542909.73 33647308.72 82393568.08 L-Tryptophan 2973766.361 L(-)-Carnitine 166475246.3 35270601.99 11860824.49 23778564.8 59417340.94 4267276093 60904362.72 47893408.12 Lactate Leucine 142221634.4 49567093.97 6490578.707 147381940.3 8867963.385 84080680.42 47994942.61 54544721.81 3003089.979 42919046.1 61677849.05 25470117.09 Leucine_analog_1 473744991.5 463130073 291766224 2264009269 791580004.1 338928202 Leucine_analog_2 125432972.4 174551483 106743612.8 1543292934 243348439.4 51985503.8 Levulinic acid Lidocaine 900483.6826 234607.1925 613640.8352 2194403.158 1973468.838 2459612.441 3352513.084 6364997.401 2243539.82 2124176.204 2046663.309 4764175.53 1603687.55 547066248.4 3692802.04 74480590.07 502968134.3 398274.7142 128987.9497 546081.8296 167307.663 5219874.906 104952.6669 3251031.677 155290.5134 72967.94482 130414.7948 108059.635 242945.3122 Linolenic acid 9177543.815 1736428.312 1776446.853 Lysine 21556619.46 150890914.7 16997483.31 10252794.92 3987015.572 9694497.02 60040104.12 37759289.27 359378749.2 64266509.75 66504048.64 10513539.31 31395879.54 10522627.37 57098958.04 17861169.88 28873817.5 6695952.303 18532599.7 119463829.3 56239898.93 4238902 810499.9802 7866363.667 16043369.31 39892013.94 2171934.88 3708845.046 4223430.573 7685040.448 6709368.406 1417116.681 1119037.037 1813925.159 5337541.723 13897402.7 Malate Maleic acid Malic acid Malonic acid Mannitol Methionine 324418705.6 83899321.86 70219910.81 6769833.818 39911795.22 79350530.95 27264702.49 1108026892 200294314.8 5832365.145 37218900.92 138749271.3 131424157.8 2153884858 1154984717 369804180.2 40414850.89 1175621629 696424699.1 1959265924 129492139.1 7330381.35 44984740.46 38902552.26 33033225.59 1872514.675 7339947.456 5242212.426 14547161.74 17439476.89 2137281.97 7560263.154 7711770.755 33914945.45 91975895.74 Methionine sulfoxide 17235807.3 189865475.9 38366360.36 24175082.71 54976101.01 15038188.55 163209511.2 49504183.89 55939547.09 5591240.843 17790030.2 11640727.09 64319625.77 23417995.87 24734341.58 3348509.593 24015423.25 54903757.46 67237984.47 5869303.326 11087236.03 28555128.7 27272721.7 45602530.52 5947292.405 15377600.15 7210643.321 20873919.25 11366458.46 4029953.181 4123391.015 7270736.78 17124729.71 34776575.69 N-Acetyl-alpha-glucosamine phosphate N-Acetyl-D-Glucosamine 1884877.836 N-Acetyl-DL-glutamic acid Acetyl-L-glutamic acid N-Acetyl-Glucosamine 4695806.972 1008588.792 N-Acetyl-L-glutamic acid 4787239.855 N-Acetylneuraminic acid N-Isovalerylglycine N-Phenylacetylglutamine 13041659.04 N,N-Dimethylsphingosine 25551520 25713721.09 N1-Acetylspermine 206970.2492 7970905.172 873152.225 1222424.612 8223122.563 1048863.722 Methylguanosine 3959464.36 6527285.274 16547007.21 N3,N4-Dimethyl-L-arginine 4875382.004 1572915.928 1195655.458 342887.8505 31355591.04 2960852.806 1375946.213 9596582.2 2691463.857 46112041.43 60783205.26 5121794.43 1045035.956 3034323.333 10857512.07 22249577.02 1330728.411 104779.0346 119965.7572 3514073.487 22618.1155 25310.74329 274736.9979 176715.6206 136557.3412 175121.6201 90508.68159 18627.24826 73822.10207 534004.4248 4918009.377 N6-Acetyl-L-lysine 1771839.122 1776720.797 3019248.389 478287.6 39017657.93 7462281.724 1036824.169 N6,N6,N6-Trimethyl-L-lysine 3528067.239 9969182.154 4805627.79 597358.8109 529468.2834 6016167.354 57520602.45 1721946.51 1851844.187 20022303.69 2413665.511 10647229.54 21063003.29 4766207.736 863117.9913 4793851.543 4118297.026 6035918.275 624779.8753 32459.43775 108873.7728 1813564.275 168791.7907 22211.16926 42147.49329 39860.12384 82116.41636 17147.58676 114336.6218 158893.3724 49015.11251 1420681.847 N8-Acetylspermidine 226818601.9 9303794.562 1993575.172 265071702.2 16004996.59 1157266.213 20078512.09 173509357.3 12539557.74 140023558.5 105062319.1 62901573.3 2630295.855 28645827.42 31520386.16 49786282.23 527963.8936 52609.63815 10466.26184 79117.73761 18605.4484 103122.4776 1163281.731 98892.84347 139870.7341 266358.0659 87304.42536 1118930.127 4349095.543 Niacinamide 17752037.64 Nicotinamide 81309938 15530296.25 32527368.7 30419390.41 25472212.51 681098575.2 207907089.5 24532986.03 38048407.69 304566200.4 65901562.71 551135330.7 223011852.1 166747162.4 20045935.42 176803935.1 499233461.5 2076483291 83027703.24 451666.1294 65979084.31 10077797.92 14033548.56 4439990.175 8372402.24 7613996.812 10947758.23 16158254.43 3119226.035 2243358.789 174605.4956 11018936.1 3022294.788 Nicotinamide adenine dinucleotide phosphate (NADP) Nicotinic acid 1851784.569 1393657.23 4284717.272 834451.7961 1395883.546 610028.3125 1583932.911 1680124.686 4335417.964 None Hypoglycin A 1997314.362 274708.0554 1850735.778 1868816.781 62473.64744 331468.8865 99984.64891 344469.508 59241.21668 74607.12922 1975346.042 718413.5807 115898.4544 362949.5684 O-Acetylserine O-Phosphoethanolamine 1312491.894 327380.7454 240999804.8 14328253.74 633783.212 O-Phosphorylethanolamine O-Phosphorylethanolamine_analog Oleamide 90016767.2 280694746.6 2346858140 2517867670 2611561170 2351002185 2564541747 2085199667 1076433207 2361684796 2205599264 1313370922 2400624906 2739212541 1121682002 2817038519 Ornithine 14368446.12 8049209.709 26785731.21 14694995.39 16956261.47 57337209.19 39078135.44 100885771.6 8387083.886 14583836.29 2490052.919 10926213.9 3161069.746 23667901.11 8834173.873 14437783.96 3552359.332 9835062.547 34168934.53 19190257.45 2540200.452 Oxalic acid Pantothenic acid 1346915.632 8884079.14 3525945.565 6791130.913 1453112.614 1114515.16 2323966.778 5478874.203 1637727.196 792802.5265 411775.4882 1735127.421 5020001.273 Phenylalanine 845670557 137634904.1 193544739.2 59499241.57 333652017.4 335462557.3 157335633.2 2563945941 621361729.9 273209204.7 130957175.8 653109744.8 375776550.8 4763127318 2209061096 1020895602 137730957.3 2022522233 1733600382 4692143838 535460711.1 26478387.21 191993339.1 129346103.9 99618526.75 10521279.45 26591900.07 21779555.99 34574276.03 45563079.14 7058565.502 10169137.39 16616912.52 75506711.64 131271553.2 Phenylpyruvic Acid Pinolenic Acid 9595640.319 10650245.52 12721800.94 1251617.555 1646778.979 20097180.26 Pipecolic acid 2843296.726 1547792.388 2197827.507 4482470.693 4356558.707 1960678.634 3737110.414 1913531.265 5098427.373 1394328.838 Pipecolinic acid 202800.3141 458506.5925 537672.2299 20128845.56 11046049.14 733985.3736 3707703.279 7575846.897 17834814 1052131.049 1588154.222 1869172.611 3870871.77 2599011.079 799566.8252 713059.6601 916248.605 2789293.882 6809980.578 Proline 46584025.52 482099036.8 94538816.17 186881049.3 119865403.7 147069593.4 97547477.34 56979299.11 5986754174 273847923.7 63837241.59 42068659.76 609161692.4 35597382.4 2641236406 846055292.3 165065518.7 23028497.21 590146645 432809576.1 2847505573 33982381.63 2038674.153 7739060.793 286704109.6 4560716.304 555126.3285 3659010.877 1910885.706 3453865.83 9035571.965 1114312.631 4729825.363 3040874.473 15045140 387013316.3 Propionylcarnitine 13202750.68 549222.0234 355528.799 726235.8118 390978153.2 5530822.185 8778424.641 1229736.568 16893561.44 16531459.47 22175234.65 42172917.45 1276145.775 2420264.735 1170685.309 3559462.124 662079.9931 333341.5124 178415.2053 49855.90226 429014.2476 124923.5796 107232.0396 163303.9458 350177.5652 463552.5384 24174577.17 Putrescine 4101487.899 6338738.492 Pyridoxal 46947023.89 349634188.8 1883949.318 25697289.72 8708223.222 25828390 2925285.061 6876913.939 39162605.36 76177909.38 14984016.39 Pyridoxine 594851.3747 179878.3448 8809553.984 2960150.254 3210083.19 164433.9288 142316.0365 9547382.554 27308740.45 4176810.411 Pyroglutamic acid_analog 134512.1963 103141354.1 167528042.1 Pyruvate Pyruvic acid Ribose S-Adenosylhomocysteine 2643585.876 Salicylic acid Salsolinol 159130777.8 3121094.221 716372.6147 1102584.563 4272035.428 29754199.56 57091.72527 Sarcosine Sarcosine_analog 2404087.019 10258750.37 2818940.794 8460912.016 3669890.725 5472320.162 2645647.871 4861459.124 8177093.993 17664192.38 3884013.86 Serine 26692676.45 404489.8731 1987314.177 2042747.517 2728839.169 1577981.022 14980849.45 3818565.649 1812599.459 4111465.456 14485137.26 3017169.475 63786000.74 14073716.09 7356655.856 1690305.503 17588079.64 20083192.96 22648342.92 2345185.255 Sorbitol Spermidine 66302.21847 61928.88395 23263.52896 78693.05371 511331.5468 4774315.265 Spermine 108751.8999 244000.5655 63349.65818 27832.64281 72321.50303 50077.07531 341422.2962 7676139.649 Stearic acid Suberic acid Succinate Succinate_analog Succinic acid Sucrose 19638001.9 28926604.98 18897875.27 12175218.84 Tartaric acid Taurine 5627039.324 31189986.65 24144855.11 4974947.074 30619199.24 2093375.522 477580.4597 589868900.9 38737483.68 1456101.769 6251360.061 55527732.08 1157861.125 80800823.37 15581565.88 18324164.15 476553.5799 16807418.66 52455902.89 100175533.2 1069552.914 Thiamine 11762574.87 8131923.711 79390352.52 36494185.57 11998696.29 Threonine 146492013.7 375325865 151736903.4 64105913.58 14178984.01 9880884.73 14540833.31 5286782.238 143247514.3 25120999.14 14136354.29 50066285.11 188121294.9 50458845.66 549935238.3 180900738.6 125695625.8 29850886.43 191721773 217750433.6 582444143.9 77465156.88 trans-4-Hydroxy-L-proline 6533061.425 4321085.706 Hydroxy-proline 7682119.171 8885577.74 3308296.573 112934545.9 5342451.282 4698561.252 trans-4-Hydroxy-proline 1616682.042 29244715.3 5281826.888 trans-Ferulic acid Tryptophan 24060007.34 282015065.9 70179736.35 33698353.98 6083396.708 32757075.58 38187883.41 17901057.65 388665075 96465145.55 35720587.18 719512.185 9597730.819 1136636.006 44416929.43 18662256.32 7843241.833 701838.9707 15658305.62 9654841.867 74946889.56 8681536.566 2945912.215 29639972.96 34716544.45 13589031.38 1154922.457 2444069.742 2297509.215 3938604.593 6126973.938 960161.0669 823078.7847 1680028.194 10024502.78 14647754.77 Tyrosine 172401269.7 1453144892 164904455.4 176654635.9 42693912.31 174603382.2 297112093.1 96888080.22 1558666363 315798736.3 205012466.7 51407382.37 90255857.97 92405603.43 2301525234 1141531747 322488992.4 44250557.76 930315579 603086704.5 620547986.8 121944892.7 Ubiquinone Q1_analog 29042793.35 UDP-Glucose UDP-N-acetylglucosamine UMP Urea 73707387.17 445435.9073 64790888.56 95860693.56 2607539.044 149712501.9 26574873.33 38048087.55 99698911.41 1590297.711 52036449.66 950703.4497 1341714998 81772427.09 8649352.962 50917871.45 38850825.65 219979789.7 18399649.38 12974762.3 27994079.96 42789813.68 3088972.124 2974978 23036240.35 3346100.81 102343.8683 24935751.31 4311969.038 1917392.378 2526837.743 65516.68452 2455306.152 Uric acid Uridine Uridine monophosphate (UMP) Urocanic acid 95289568.15 109653556.5 79742301.86 101318398.9 62267918.77 53498001.68 10512459.15 24175324.04 20192254.02 56999682.52 21417674.18 115640179.5 26528027.49 17655337.94 38137478.45 53115079 17034926.6 897277.6147 709648.8442 110560186 4229509.695 259268.0631 11883291.03 658167.1296 996078.5519 13489225 5245219.885 1653183.13 1083726.024 448876.0016 6426706.864 Urocanic acid_analog 165621381.8 74071133.95 Vaccenic acid 384961.357 Vaccenic Acid 20274723.97 8969409.064 13300170.68 29005032.02 2428475.655 3170660.615 Valine 1531865178 586610724.9 293492770 261375087.4 360524488.9 681575574.6 229533405.1 1806480554 747244482.7 669329668.7 3806857980 1288332349 2531754685 3301489784 1213417396 3310635539 2021110925 2577805509 2798406685 1919535118 Xanthine Y (Pseudouridine) MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HODE_analog (S) HODE (R)-2-Hydroxybutyric acid Hydroxybutyric acid_analog_1 (S)-(+)-1,2-Isopropylideneglycerol 1-Methyl-L-histidine 12-Aminododecanoic acid 13C (R)-2-Hydroxybutyric acid 13C Hydroxybutyric acid_analog_01 13C 2-Aminobutyric acid 13C Hydroxybutyric acid_analog_02 13C 3-Hydroxypyridine 13C 3-Phenyllactic acid 13C 4-Guanidinobutyric acid 13C L-Pyroglutamic acid_analog_1 13C 5-Aminovaleric acid 13C 5-Aminovaleric acid_analog 13C 5-CMP 13C 5-Hydroxytryptophan 13C Acetyl-L-carnitine 13C Acetylcholine 13C Adenine 13C Adenosine 13C Adenosine 5'-monophosphate 13C Adipic acid 13C Adonitol 13C Alanine 13C Alanine_analog 13C alpha-Amino-n-butyric acid 13C alpha-D-Glucose1-phosphate_analog 13C alpha-Glycerol phosphate 13C alpha-Ketoglutarate 13C Arginine 13C Asparagine 13C Aspartic acid 13C Aspartic Acid 13C Azelaic acid 13C Benzoic acid 13C Betain 13C Betaine 13C Betaine_analog 13C Carnitine 13C Choline 13C cis-Aconitate 13C cis-Aconitic acid 13C Citraconic acid 13C Citrate 13C Citric acid 13C Citrulline 13C Coenzyme Q1 13C Creatine 13C Creatinine 13C Cystathionine 13C Cystine 13C D-(+)-Malic acid 13C D-Fructose-1,6-Bisphosphate (F1,6BP) 13C D-Fructose-1,6-Bisphosphate (F1,6BP)_analog 13C D-Fructose-6-Phosphate (F6P)_analog_1 13C D-Fructose-6-Phosphate (F6P)_analog_2 13C D-Glucose-6-Phosphate (G6P) 13C D-Glucose-6-Phosphate(G6P)_analog 13C D-Glucose (Glc)_analog 13C D-Ribulose-5-phosphate 13C DL-Glyceraldehyde 3-phosphate 13C DL-β-Leucine 13C DL-p-Hydroxyphenyllactic acid 13C Eicosapentaenoic acid 13C Eicosapentaenoic acid (EPA) 13C Folic acid 13C Fructose 13C Fructose_analog_1 13C Fructose_analog_2 13C G (Guanosine) 13C Gluconic acid 13C Glucose 13C Glutamic acid 13C Glutamine 13C Glutaric acid 13C Glutaryl-L-carnitine 13C Glutathione 13C Glyceraldehyde 3-phosphate 13C Guaiacol 13C Guanine 13C Guanosine 13C Histamine 13C Histidine 13C Hypoxanthine 13C Hypoxanthine_analog 13C α-D-Glucose-1,6-bisphosphate 13C Inosine 13C Isocitrate 13C Isoleucine 13C Itaconic acid 13C L-alpha-Amino-n-butyric acid 13C L-alpha-Aminoadipic acid 13C L-Glutathione (reduced) 13C L-Glutathione oxidized 13C Proline_analog 13C L-Pyroglutamic acid 13C L-Pyroglutamic acid_analog_2 13C L-Threonic acid 13C Lactate 13C Leucine 13C Leucine_analog_1 13C Leucine_analog_2 13C Levulinic acid 13C Linolenic acid 13C Lysine 13C Malate 13C Malic acid 13C Mannose 13C Methionine 13C Methionine sulfoxide 13C N-Acetyl-DL-glutamic acid 13C N-Acetyl-L-glutamic acid 13C N-Acetylneuraminic acid 13C N-Isovalerylglycine 13C N1-Acetylspermine 13C Methylguanosine 13C N3,N4-Dimethyl-L-arginine 13C N6-Acetyl-L-lysine 13C N6,N6,N6-Trimethyl-L-lysine 13C N8-Acetylspermidine 13C Niacinamide 13C Nicotinamide 13C O-Acetylserine 13C O-Phosphoethanolamine 13C Oleamide 13C Ornithine 13C Pantothenic acid 13C Phenylalanine 13C Phenylpyruvic Acid 13C Pinolenic Acid 13C Proline 13C Propionylcarnitine 13C Pyridoxal 13C Pyridoxine 13C Pyroglutamic acid 13C Pyruvate 13C Ribose 13C Salicylic acid 13C Salsolinol 13C Sarcosine 13C Serine 13C Sorbitol 13C Spermidine 13C Spermine 13C Succinate 13C Succinate_analog 13C Succinic acid 13C Sucrose 13C Taurine 13C Thiamine 13C Threonine 13C trans-Ferulic acid 13C Tryptophan 13C Tyrosine 13C UDP-Glucose 13C UDP-N-acetylglucosamine 13C Urea 13C Uric acid 13C Uridine 13C Urocanic acid 13C Urocanic acid_analog 13C Vaccenic Acid 13C Valine 13C Xanthine 13C Y (Pseudouridine) 2'-O-Methyladenosine 2-Aminoadipic acid 2-Aminoadipic acid_analog Aminobutyricacid 2-Hydroxybutyric acid 2-Hydroxycinnamic acid 2-Hydroxyvaleric acid 2-Ketobutyric acid Aminobutanoic acid Aminobutanoic acid_analog_1 Aminobutanoic acid_analog_2 3-Hydroxybutyric acid Hydroxybutyric acid_analog_2 3-Hydroxypyridine 3-Methyl-L-histidine 3-Phenyllactic acid 3-Ureidopropionic acid 4-Acetamidobutanoic acid 4-Guanidinobutanoic acid 4-Guanidinobutyric acid 4-Methyl-2-oxovaleric acid 4-Methyl-5-thiazoleethanol 4-Nitrophenol 4-Oxoproline 4-Oxoproline_analog 5-Aminovaleric acid 5-Aminovaleric acid_analog 5-CMP 5-Hydroxyindole-3-acetic acid 5-Hydroxytryptophan 6-Hydroxycaproic acid Acetyl-L-carnitine Acetylcholine Adenine Adenosine Adenosine 5'-monophosphate Adipic acid Adonitol Alanine Alanine_analog alpha-Amino-n-butyric acid alpha-Aminoadipic acid alpha-Glycerol phosphate alpha-Ketoglutarate alpha-Ketoglutaric acid Arachidonic acid (ARA) Arginine Asparagine Aspartic acid Aspartic Acid Azelaic acid Benzoic acid Betain Betaine Betaine_analog Caffeine Carnitine Carvone Choline cis-Aconitate cis-Aconitic acid Citraconic acid Citrate Citric acid Citrulline Coenzyme Q1 Creatine Creatinine Cystathionine Cysteine Cystine Cystine_analog Cytidine Cytosine D-(-)-Mannitol D-(-)-Ribose D-(+)-Malic acid D-Fructose-1,6-Bisphosphate (F1,6BP) D-Fructose-1,6-Bisphosphate (F1,6BP)_analog D-Fructose-Phosphate_analog_1 D-Fructose-Phosphate_analog_2 D-Glucose-6-Phosphate (G6P) D-Glucose-6-Phosphate (G6P)_analog Glucose_analog D-Glyceraldehyde3-Phosphate(GADP) D-Ribulose-5-phosphate Aminoisobutyric acid Decanoic acid Dihydrothymine DL-Glyceraldehyde 3-phosphate DL-β-Leucine DL-p-Hydroxyphenyllactic acid DL-Stachydrine Docosahexaenoic acid (DHA, FAC22:6n3) Dodecanedioic acid Eicosapentaenoic acid (EPA) Estrone Ethanolamine Folic acid Fructose Fructose_analog_1 Fructose_analog-2 Fumarate Fumarate_analog_1 Fumaric acid G (Guanosine) gamma-Amino-n-butyricacid gamma-Aminobutyric acid Gluconic acid Glucose Glucose-6-phosphate Glucose 1-phosphate Glutamic acid Glutamine Glutaric acid Glutaryl-L-carnitine Glutathione Glyceraldehyde 3-phosphate Glycine Guaiacol Guanine Guanosine Hexanoic Acid (FAC6:0) Histamine Histidine Hypoxanthine α-D-Glucose-1,6-bisphosphate Inosine Isobutyric acid Isocitrate Isoleucine Isoleucine_analog Itaconic acid L-alpha-Amino-n-butyric acid L-alpha-Aminoadipic acid L-Glutathione (reduced) L-Glutathione oxidized L-Kynurenine Pipecolinic acid_analog L-Pyroglutamic acid L-Pyroglutamic acid_analog L-Rhamnose_analog L-Threonic acid L-Threonine L-Tryptophan L(-)-Carnitine Lactate Leucine Leucine_analog_1 Leucine_analog_2 Levulinic acid Lidocaine Linolenic acid Lysine Malate Maleic acid Malic acid Malonic acid Mannitol Methionine Methionine sulfoxide N-Acetyl-alpha-glucosamine phosphate N-Acetyl-D-Glucosamine N-Acetyl-DL-glutamic acid Acetyl-L-glutamic acid N-Acetyl-Glucosamine N-Acetyl-L-glutamic acid N-Acetylneuraminic acid N-Isovalerylglycine N-Phenylacetylglutamine N,N-Dimethylsphingosine N1-Acetylspermine Methylguanosine N3,N4-Dimethyl-L-arginine N6-Acetyl-L-lysine N6,N6,N6-Trimethyl-L-lysine N8-Acetylspermidine Niacinamide Nicotinamide Nicotinamide adenine dinucleotide phosphate (NADP) Nicotinic acid None Hypoglycin A O-Acetylserine O-Phosphoethanolamine O-Phosphorylethanolamine O-Phosphorylethanolamine_analog Oleamide Ornithine Oxalic acid Pantothenic acid Phenylalanine Phenylpyruvic Acid Pinolenic Acid Pipecolic acid Pipecolinic acid Proline Propionylcarnitine Putrescine Pyridoxal Pyridoxine Pyroglutamic acid_analog Pyruvate Pyruvic acid Ribose S-Adenosylhomocysteine Salicylic acid Salsolinol Sarcosine Sarcosine_analog Serine Sorbitol Spermidine Spermine Stearic acid Suberic acid Succinate Succinate_analog Succinic acid Sucrose Tartaric acid Taurine Thiamine Threonine trans-4-Hydroxy-L-proline Hydroxy-proline trans-4-Hydroxy-proline trans-Ferulic acid Tryptophan Tyrosine Ubiquinone Q1_analog UDP-Glucose UDP-N-acetylglucosamine UMP Urea Uric acid Uridine Uridine monophosphate (UMP) Urocanic acid Urocanic acid_analog Vaccenic acid Vaccenic Acid Valine Xanthine Y (Pseudouridine) METABOLITES_END #END