#METABOLOMICS WORKBENCH hfrieboes_20200916_112716 DATATRACK_ID:2175 STUDY_ID:ST001527 ANALYSIS_ID:AN002548 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 NEGATIVE MS:MS_COMMENTS - #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak intensity MS_METABOLITE_DATA_START Samples CDSR00861_01_neg CDSR00877_01_neg CDSR00894_01_neg CDSR01023_01_neg CDSR01042_01_neg CDSR01092-01_neg CDSR01154-01_neg CDSR01155-01_neg CDSR01156-01_neg CDSR01177-01_neg CDSR01192-01_neg CDSR01197-01_neg CDSR01202-02_neg CDSR01256-01_neg CDSR01257-01_neg CDSR01291-01_neg CDSR01292-01_neg CDSR01382-01_neg CDSR01405-01_neg CDSR01563-01_neg N003_neg N004_neg N010_neg N017_neg N018_neg N020_neg N023_neg N026_neg N032_neg N030_neg N034_neg N035_neg N039_neg N045_neg N046_neg N051_neg Factors Tumor_staging_before_chemo:1 | Chemo_response_numeric:1 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 2563481.988 1716116.513 3186020.419 2810741.88 (S) HODE 4865103.802 3930051.201 6134255.952 5477860.533 6122675.585 2890029.674 3062719.872 2428037.233 5359197.431 2587294.064 2299311.16 682394.3001 647688.4163 630918.738 748624.2978 651052.4697 625700.3133 677813.3434 805646.8496 653359.1844 664118.7672 748209.9223 687422.206 625210.2282 723262.8217 (R)-2-Hydroxybutyric acid 40098880.96 19967660.11 25930803.51 2746459.86 1397425.542 97327425.23 784985785.7 719117.4304 261005.5913 3857844.115 473428.5202 2821081.853 337843.4988 287745.7684 4531863.697 2676989.538 384621.7311 367526.3073 588531.5756 14943234.95 22719375.1 Hydroxybutyric acid_analog_1 19580905.26 5948246.986 905205.6235 807174.7418 1877431.04 4788060.03 7186717.721 (S)-(+)-1,2-Isopropylideneglycerol 15476380.45 7271795.689 1-Methyl-L-histidine 12-Aminododecanoic acid 13C (R)-2-Hydroxybutyric acid 3186584.866 16552.87193 58450.21621 44674.07838 13C Hydroxybutyric acid_analog_01 9629.598605 41271.08374 13C 2-Aminobutyric acid 13C Hydroxybutyric acid_analog_02 1107946.139 222778.8315 83217.35982 2428078.52 13C 3-Hydroxypyridine 13C 3-Phenyllactic acid 6874578.957 12107400.67 4438627.501 26628859.1 21192773.45 48208029.81 13C 4-Guanidinobutyric acid 13C L-Pyroglutamic acid_analog_1 1906015.151 1819938.657 6216755.551 1813685.411 13C 5-Aminovaleric acid 13C 5-Aminovaleric acid_analog 13C 5-CMP 96886.1512 149454.0827 13C 5-Hydroxytryptophan 13C Acetyl-L-carnitine 13C Acetylcholine 13C Adenine 13C Adenosine 13C Adenosine 5'-monophosphate 13C Adipic acid 8319131.219 37230.14304 67850.41998 89336.03027 100227.9771 28810.04116 118086.812 35792.88267 62528.36926 81829.41397 9282.492785 15549.87159 10057.42087 54191.03551 36830.7887 13C Adonitol 3253262.147 13C Alanine 1156755.393 13C Alanine_analog 13C alpha-Amino-n-butyric acid 601020.1465 923451.002 6779584.112 1152046.637 13C alpha-D-Glucose1-phosphate_analog 279091.9656 2437479.426 13C alpha-Glycerol phosphate 2429029.878 4592043.113 47585293.49 8511366.781 12471867.73 13C alpha-Ketoglutarate 819584.8498 227005.9796 95214.97662 13C Arginine 943050.8105 13C Asparagine 13C Aspartic acid 463742.256 228310.252 117290.9669 461649.4707 2342418.745 13C Aspartic Acid 1689448.611 13C Azelaic acid 1509644.01 2458270.803 46059.26985 5583.145476 26923.00357 1813.847682 13C Benzoic acid 2606463.65 9240.599601 10350.78246 79793.39502 13C Betain 13C Betaine 13C Betaine_analog 13C Carnitine 13C Choline 13C cis-Aconitate 967463.982 1469392.309 13C cis-Aconitic acid 713757.3206 13C Citraconic acid 222308.071 1061099.268 458518.2873 503106.009 1569081.961 63103.1367 13C Citrate 41570.64949 3157494.172 605533.2329 1418339.977 4473753.177 231753.2832 24030.22699 141210.3534 344472.2846 541301.5043 13C Citric acid 5076936.634 13C Citrulline 13C Coenzyme Q1 13C Creatine 13C Creatinine 13C Cystathionine 13C Cystine 16738.58678 15879.89297 13C D-(+)-Malic acid 12746600.18 13C D-Fructose-1,6-Bisphosphate (F1,6BP) 579783.4136 27570318.3 13C D-Fructose-1,6-Bisphosphate (F1,6BP)_analog 3109954.524 7029115.369 459778.5577 13C D-Fructose-6-Phosphate (F6P)_analog_1 7841822.452 13C D-Fructose-6-Phosphate (F6P)_analog_2 96061.25674 1746681.496 13C D-Glucose-6-Phosphate (G6P) 5094769.633 13C D-Glucose-6-Phosphate(G6P)_analog 921543.6632 161080.1274 130293.3482 13C D-Glucose (Glc)_analog 15931860.74 63382744.65 34258120.03 22156976.75 7546914.288 13C D-Ribulose-5-phosphate 12500378.52 4106968.803 13C DL-Glyceraldehyde 3-phosphate 54115.38007 54698.46196 11304.85836 419098.5639 53023.68795 97946.1134 68828.54824 13C DL-β-Leucine 19397.68304 12274.25893 13C DL-p-Hydroxyphenyllactic acid 399957.5914 141913.0529 443000.2206 383289.055 472916.3445 334733.3953 465044.1213 432933.178 331282.3701 101693.0193 133075.6396 37184.08962 27470.28759 36562.0478 29974.42238 31164.02715 108377.5491 44621.75321 116537.9876 47780.94577 44272.06162 53623.4389 13C Eicosapentaenoic acid 13C Eicosapentaenoic acid (EPA) 13C Folic acid 13C Fructose 22189729.33 12844416.46 2806404.532 149213.3257 657322.336 5894412.203 7903152.5 1819080.464 16017077.05 1224792.747 1461075.56 1350655.061 6077771.697 1366191.662 419256.4562 646790.8297 1873706.831 6829928.674 13C Fructose_analog_1 65852998.87 13C Fructose_analog_2 52572755.61 38902868.59 13C G (Guanosine) 13C Gluconic acid 20538.51496 2755470.286 1252971.577 353513.8154 1155630.661 1592826.78 2022601.139 3624597.979 1048978.983 1683551.177 601965.6608 2411003.534 20558818.62 13C Glucose 322985493.3 6924359.376 32975972.53 27438782.52 79833012.08 219659510.2 125627839.3 247781288.5 26304938.87 106435355.1 324850035.7 343142885.9 116462839.1 13C Glutamic acid 1772491.041 7840131.622 13C Glutamine 1084018.019 13499956.14 4966691.064 1303276.709 3079590.73 2261.576733 19313.58158 14648.63621 14291.13771 63027.4507 73447.43713 13C Glutaric acid 2507425.638 13C Glutaryl-L-carnitine 13C Glutathione 1615882.433 12165911.07 1132423.195 13C Glyceraldehyde 3-phosphate 13C Guaiacol 13C Guanine 13C Guanosine 33536658.95 4508620.569 2180099.287 13C Histamine 13C Histidine 6950000.043 2104290.989 1951492.028 648583.8773 1059356.062 887302.0475 20121828.35 2271185.986 131237.2674 1113853.349 184919.2525 16483817.42 2936456.803 1336742.368 2745156.515 2461843.036 85422.75654 8934.085348 2083011.006 437838.2561 15407.11026 59181.78601 35511.31502 150454.4616 79097.25375 64218.30869 58989.49423 47138.88813 449523.737 1630832.149 13C Hypoxanthine 844022.2507 317853.3295 13C Hypoxanthine_analog 13C α-D-Glucose-1,6-bisphosphate 650356.2962 13C Inosine 1588810.299 3193613.876 9841135.431 3820137.825 34781663.12 2682869.382 1874506.045 1184476.746 3659631.175 14699679.21 6682675.529 1712203.947 3748255.133 2880260.227 8970234.171 346280.1886 83990.19982 107886.4881 150610.1842 199873.7274 339506.3817 673099.8545 13C Isocitrate 536258.7798 18650.02846 246389.5449 13C Isoleucine 13C Itaconic acid 17350.12993 16099.61652 18974.68399 86616.11091 53644.89533 13C L-alpha-Amino-n-butyric acid 10629521.87 77346.69712 107903.3265 998862.9737 13C L-alpha-Aminoadipic acid 13C L-Glutathione (reduced) 25578103.35 13C L-Glutathione oxidized 9505355.497 13C Proline_analog 13C L-Pyroglutamic acid 20838194.97 10650833.72 568780.571 13C L-Pyroglutamic acid_analog_2 403304.0465 13C L-Threonic acid 104618.5206 342206.9481 942084.1109 699876.0938 494124.1556 2772983.938 9548371.412 13C Lactate 1272876.395 11582734.94 30536059.87 4738618.829 4374920.109 191618848.4 16639341.36 6389809.572 5765496.737 1639772.541 897144192.4 333118870.4 49550791.5 133607.9055 80999936.94 60204549.49 814681437.6 422099.3914 1473112.887 1153468.131 2574442.223 620154.3444 215386.4308 788555.8314 898630.5671 7525720.227 8926927.625 688880.336 5661550.726 913273.7372 47577354.87 347234716.9 13C Leucine 13C Leucine_analog_1 13C Leucine_analog_2 13C Levulinic acid 324296.2566 323628.9884 1778921.178 20496.01689 79922.18518 13C Linolenic acid 13C Lysine 1175965.321 131029.4048 709986.4982 13C Malate 9062928.038 125207.5025 2202019.543 6965007.817 290273.6255 948077.8555 256007.9589 115246.6664 195910.26 540873.35 5286.344967 14316.71172 200139.7575 979758.2314 13C Malic acid 432613.5735 1850982.938 111140.3707 179143.0114 13C Mannose 1540848.486 1647258.145 2141352.974 65851917.5 27212450.89 5460864.145 50428561.64 13C Methionine 698192.5982 138402.4728 13C Methionine sulfoxide 13C N-Acetyl-DL-glutamic acid 5322000.107 950255.0903 123373.2818 1099694.623 13C N-Acetyl-L-glutamic acid 13716512.18 18848.08658 29641.55244 387558.3345 13C N-Acetylneuraminic acid 81531.68929 13C N-Isovalerylglycine 41609.23731 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 98903.41517 7585586.454 73694.71015 1183819.472 1506806.401 13C O-Phosphoethanolamine 13C Oleamide 13C Ornithine 461531.8204 97641.39115 10969.81342 15508.27797 18791.49751 78119.53773 13C Pantothenic acid 22747.84442 3670366.101 184724.6772 443238.3204 216271.8088 13C Phenylalanine 187246.3609 13C Phenylpyruvic Acid 23615858.96 31671396.84 1773743.648 9449719.54 13C Pinolenic Acid 13C Proline 13C Propionylcarnitine 13C Pyridoxal 13C Pyridoxine 13C Pyroglutamic acid 4571207.342 13C Pyruvate 9615804.778 1894500.8 5217867.333 2115731.07 1651800.001 3196940.213 2901611.544 30706819.57 55003.73541 132300.4792 1224858.368 13C Ribose 3324180.476 13C Salicylic acid 1021929.492 2461089.16 684704.6709 1016176.212 505508.1261 745189.3446 1921121.551 421334.3893 6538678.125 122539.8311 13C Salsolinol 13C Sarcosine 13C Serine 13C Sorbitol 18712282.51 3916041.072 6001832.199 133145.3843 3978510.022 13C Spermidine 13C Spermine 13C Succinate 463802.8212 511488.789 13C Succinate_analog 1435597.508 986376.3279 13C Succinic acid 575383.9042 1178653.94 13C Sucrose 246451.6785 5405.283487 13C Taurine 2218902.494 557553.5089 17424983.12 719232.575 19823.65931 230060.7993 93956.37926 44773.79016 175228.8937 2066197.369 13C Thiamine 7388.997206 37466.7521 13C Threonine 5881397.286 13C trans-Ferulic acid 321676.27 4134572.22 13C Tryptophan 13C Tyrosine 15629.52042 89760.51288 21071.32136 409255.0161 71332.46434 13C UDP-Glucose 1945300.934 10262092.58 13C UDP-N-acetylglucosamine 1666794.341 13C Urea 13C Uric acid 1946286.625 461490.9485 344638.5182 159810.3968 841071.6889 13C Uridine 6800425.882 3680836.996 256820.1658 221043.1975 433205.4035 364965.0025 1082716.625 160565.889 866321.2672 592264.2945 369911.3371 875678.5885 211264.008 1018230.381 263851.187 125651.5807 324864.3002 13C Urocanic acid 13C Urocanic acid_analog 13C Vaccenic Acid 13C Valine 13C Xanthine 1804859.869 461719.7581 2033297.201 403562.5543 254451.8315 180483.1972 675701.5818 16349.09824 1655929.338 13281.42317 80124.99848 13C Y (Pseudouridine) 133859.1736 274310.2603 183301.2301 181208.4806 189465.2879 351928.8459 133565.2959 253290.6375 873178.0901 180429.8363 314094.5375 137775.0601 141439.0076 600393.0464 2'-O-Methyladenosine 2-Aminoadipic acid 1985547.665 853835.5667 2-Aminoadipic acid_analog Aminobutyricacid 2-Hydroxybutyric acid 701480.7994 9525686.455 2-Hydroxycinnamic acid 2-Hydroxyvaleric acid 7126331.92 2415668.488 2-Ketobutyric acid 3214427.757 3337568.24 2359749.923 4055285.793 3179694.387 21318517.94 4909251.142 175200672.2 Aminobutanoic acid Aminobutanoic acid_analog_1 Aminobutanoic acid_analog_2 3-Hydroxybutyric acid 19938321.41 16042366.52 606045.6222 2213380.307 1436614.558 11651376.74 14089492.87 2565880.345 Hydroxybutyric acid_analog_2 35148.69349 31322.34921 21701746.7 8144629.629 18991014.23 9598080.844 158895.5024 1475475.132 1841935.52 16885601.38 2690729.52 3-Hydroxypyridine 3-Methyl-L-histidine 3-Phenyllactic acid 3490987.029 375225.9085 2491928.132 3-Ureidopropionic acid 4-Acetamidobutanoic acid 4-Guanidinobutanoic acid 4-Guanidinobutyric acid 4-Methyl-2-oxovaleric acid 958618.3776 3896557.26 6111652.384 1724958.868 2312108.048 4-Methyl-5-thiazoleethanol 4-Nitrophenol 4964567.205 3570926.292 4-Oxoproline 89559.54815 1047254.362 6268335.667 2341263.639 9897731.662 73987.95364 67968.03301 32070.67382 4-Oxoproline_analog 35524441.75 60222253.59 125901566.4 262401512.8 130044573.2 218246858.9 24195245.15 74960373.22 418625079.4 520992654.7 49816788.02 5-Aminovaleric acid 5-Aminovaleric acid_analog 5-CMP 17688.4985 33193.30636 43750.4505 676778.2219 155612.1437 138646.8588 168091.7002 153322.3601 439912.8212 826121.9232 5-Hydroxyindole-3-acetic acid 5-Hydroxytryptophan 6-Hydroxycaproic acid 730451.3885 5256809.548 4510154.533 6363024.641 1379635.549 7465643.296 1178799.763 610429.1734 579752.8192 6237583.612 200482.1649 Acetyl-L-carnitine Acetylcholine Adenine Adenosine 724869.0619 Adenosine 5'-monophosphate Adipic acid 6353601.991 30486402.03 7972189.745 1656215.312 2137562.365 11277419.32 10874369.96 6362866.883 24249445.61 46101391.1 91199905.3 2471478.206 5685775.126 814682.5397 7818336.427 7348670.566 2704259.224 3047728.67 6276203.973 2950085.371 8368575.1 6706792.403 470949.5112 1979771.687 713046.0114 443207.0861 338942.1082 1820270.42 715918.3788 477124.3505 1582559.931 180636.5598 423270.6397 496052.1576 128126.6378 651149.9297 Adonitol 7105104.079 186120.7852 2821986.377 155809.7016 1267206.649 1022644.17 Alanine 3700928.808 10175502.31 3207207.973 2454961.343 7125770.654 3794982.901 1924455.661 Alanine_analog 1800196.812 10333017.27 31637683.71 6203789.523 alpha-Amino-n-butyric acid 6938205.122 14080342.47 33622274.61 16198035.71 7043866.636 19208015.12 14149147.51 3802866.053 alpha-Aminoadipic acid 1475298.281 1465488.806 14175599.68 11815102.53 2316879.034 2866270.235 2081442.023 alpha-Glycerol phosphate 500228.6319 393759.4893 alpha-Ketoglutarate 1067868.926 701868.8036 10266966.61 13527204.34 48525479.82 1588166.47 3203434.542 5889660.76 1829627.938 3791602.782 265655.5493 795503.2823 1332798.805 213079.6614 65443.16852 124958.805 135303.1043 275664.9179 451214.8729 121923.2718 122694.3244 95237.22032 237065.9161 107704.0997 97842.47069 111757.7469 712990.4238 alpha-Ketoglutaric acid 1444608.753 2672916.807 8033171.751 Arachidonic acid (ARA) 204271.1963 89661.79699 116908.4198 104611.9752 155500.8298 89912.97272 210355.6087 255189.4599 182078.1539 216651.8491 133572.4928 193591.1453 254693.7526 Arginine 20562729.54 1421923.525 923018.9557 3119814.081 5014795.23 2339867.452 37438869.26 25093058.48 32506167.4 Asparagine 16034273.57 1400599.405 1929143.31 Aspartic acid 1094040.825 1751768.452 75449932.61 1958806.922 1084010.753 1672524.546 1920935.563 9573213.376 2914422.175 5142590.593 6016474.396 3591773.51 6607599.581 22651701.55 Aspartic Acid 997374.9386 571945.6802 894018.4601 16388745.21 8426752.531 990859.1538 Azelaic acid 24738293.7 24235994.31 148571766.9 20151976.37 38273201.39 76644041.07 110926275.9 74361987.54 100122551.5 114276993.2 99271816.89 12994174.43 16302407.52 18033567.31 17255332.49 16392052.37 15199651.59 14419043.47 16238197.42 16845636.19 14462270.32 16339031.57 7740393.748 7828237.062 8861895.512 9635719.84 6968843.528 11366239.54 8942910.501 9302860.783 9936635.959 8160307.785 7603839.45 7592482.463 6121390.275 7610305.399 Benzoic acid 33284731.46 188606920.7 3891723.119 13401420.11 5541696.61 20975110.04 13148901.02 25978695.79 4523906.774 8220031.195 14171779.33 20690055.97 7138648.728 2276032.385 1232181.969 2539781.762 3842596.064 676967.9643 1082573.712 1271138.958 1379924.207 1018669.023 1075093.217 871862.8398 1437235.088 2801795.112 3408609.976 Betain Betaine Betaine_analog Caffeine Carnitine Carvone Choline cis-Aconitate 29201624.17 3632202.428 13230547.12 5288731.694 3511841.05 5450959.852 2531288.93 1737163.414 568661.0309 cis-Aconitic acid 118488278.9 3073695.234 628497.4624 3337741.469 4252231.783 3265193.485 5639769.713 Citraconic acid 8885821.6 11797928.44 45414275.65 74636982.44 67680287.17 3802610.258 20420571.03 3683404.116 4139347.486 6308145.448 10843872.77 Citrate 1017418.386 401638.9859 2665501.858 15845289.1 22724871.25 12942063.13 11977853.04 4578900.352 287660.9431 35699.40668 57094.90253 Citric acid 21535606.24 37078912.48 8753327.342 Citrulline 3015476.092 2814313.72 400694.1443 95235.61412 330045.3677 50806.55436 160642.6614 279320.8035 171456.6316 283248.0641 841020.9703 255754.2436 Coenzyme Q1 Creatine Creatinine Cystathionine Cysteine Cystine 2156683.099 11857585.13 10855945.24 13187829.44 14922456.25 27941.77571 89241.39342 236603.841 924900.4017 97745.35553 204911.0964 226415.7792 355351.7746 406560.8671 92159.51203 113654.0667 66214.36578 72396.67167 Cystine_analog Cytidine Cytosine D-(-)-Mannitol 2735112.829 6274770.134 970203.087 7615133.037 12761778.91 40097728.52 4119567.189 4776270.052 D-(-)-Ribose 4093060.638 7656502.354 D-(+)-Malic acid 73648850 14231745.05 D-Fructose-1,6-Bisphosphate (F1,6BP) 1633403.018 D-Fructose-1,6-Bisphosphate (F1,6BP)_analog 1878077.918 111464.716 D-Fructose-Phosphate_analog_1 2139049.459 D-Fructose-Phosphate_analog_2 429049.7073 191525.3462 D-Glucose-6-Phosphate (G6P) 4073772.587 D-Glucose-6-Phosphate (G6P)_analog 595794.4203 341173.0269 Glucose_analog 7120848.52 2929886.444 4386963.474 D-Glyceraldehyde3-Phosphate(GADP) 1861777.251 1959081.144 1907410.548 2048755.945 2032928.001 1804851.706 2072309.366 2047494.525 2051966.581 1970945.967 D-Ribulose-5-phosphate 2291832.526 4031020.239 1100589.738 2231700.038 480450.3064 5571256.585 361055.1224 Aminoisobutyric acid 15646357.33 Decanoic acid 225401.444 191443.7867 Dihydrothymine DL-Glyceraldehyde 3-phosphate 31442178.6 26193858.87 156585.6928 405830.2851 314493.6482 912785.5485 916787.5489 490936.9494 467325.8856 451103.7357 429776.0561 394717.8743 419616.8921 393207.7689 DL-β-Leucine 173006.0141 528226.8857 13234992.2 22261.59086 89265.32166 209064.7753 1303549.905 55476.06922 113326.4079 2028071.306 382620.2158 DL-p-Hydroxyphenyllactic acid 4251574.052 155329.3283 10102029.15 1658214.25 1350135.753 800728.6512 2566593.322 829761.1329 8127621.47 3357.356242 5918.094141 84211.98863 13141.88757 21668.51395 18060.55911 165256.8725 48758.11558 16969.03062 13457.79095 46335.25899 894914.3894 104425.7143 DL-Stachydrine Docosahexaenoic acid (DHA, FAC22:6n3) 183514.8418 82685.34845 97214.73895 137473.0476 156202.9653 84997.0224 40645.81701 230331.5021 236022.8758 166179.2964 210108.1936 149722.1769 193534.5784 219838.0992 Dodecanedioic acid 47416759.55 6286281.964 2937875.623 Eicosapentaenoic acid (EPA) Estrone Ethanolamine Folic acid Fructose 2086003.837 2940084.708 2096337.953 8803651.837 12842714.84 4046729.56 3301612.084 934884.0846 2355159.869 2070740.651 359790.8755 964678.9858 604220.8565 2702054.826 110667.3575 2005484.764 651882.2779 94542.74267 199453.0502 184417.4774 622400.0878 121576.163 143011.5893 18543.54405 299835.3729 217776.8514 Fructose_analog_1 25032611.23 66986039.64 Fructose_analog-2 15016113.76 Fumarate 1769637.587 195213.5921 869252.3256 222824.051 15953.74102 669897.5158 330405.2222 118498.8861 408828.0614 157372.1451 13554.07645 227120.6417 183539.483 842145.4744 192751.9806 207836.5516 196038.7598 188350.1308 179816.4666 192573.9285 217277.255 203633.5888 200033.8552 252524.1561 253749.3811 Fumarate_analog_1 187335.7556 234437.6839 241316.4803 549462.7418 190972.5561 151828.4683 195829.8281 197614.0909 168452.8398 185121.3537 187330.4155 158862.7359 205458.0689 220369.8712 Fumaric acid 1795380.816 14910749.6 16720847.78 G (Guanosine) gamma-Amino-n-butyricacid gamma-Aminobutyric acid 2965468.496 Gluconic acid 701052.3232 657641.9575 11096634.88 1289414.029 2663640.342 4509829.164 1354524.855 3671455.287 3299264.314 2508931.618 4104419.576 2162191.148 3181166.588 4385392.306 Glucose 4330075.907 256893.0486 4290357.179 764828.5353 3292821.126 3569869.844 3837442.828 Glucose-6-phosphate 7729307.598 Glucose 1-phosphate Glutamic acid 18121905.54 2200442.911 2760924.129 228851.5887 47128994.22 14195631.26 13410435.05 Glutamine 47454352.02 255427758.1 4275352.215 29409463.86 2485491.464 4341301.909 22862995.87 70946201.77 6111721.341 519927.2494 1663582.485 76642.29095 111297.3183 1227089.527 10859108.06 Glutaric acid 9036001.801 6255721.642 5538109.784 26291462.77 26685091.75 2203823.387 5446542.336 3488383.789 25521952.7 45890262.79 154530488.7 3617129.691 6476400.454 5641155.469 5612739.062 7369731.066 5961474.886 3958281.395 7207633.782 4749957.817 5102990.546 4425720.467 Glutaryl-L-carnitine Glutathione 7266545.542 5322764.894 1754261.579 131641975.1 4139667.174 2382637.962 Glyceraldehyde 3-phosphate Glycine 2135889.767 2053415.12 471133.0674 1093918.028 12268773.51 2136583.398 1024247.448 Guaiacol Guanine 1148018.301 1877160.491 14029114.17 2557040.774 1566327.025 Guanosine 2657073.367 3651686.22 17320254.7 39665420.9 14378367.81 10737121.54 684978.1088 8012680.993 16159127.96 2798744.415 Hexanoic Acid (FAC6:0) 3957536.036 3757209.817 Histamine Histidine 112270101.6 48304269.62 43121791.76 11148588.93 16947459.89 27178149.8 21215285.21 315395762.8 68199595.77 44508763.38 6827100.498 22223528.9 6620909.89 259009813.6 56550673.95 13311660.47 4011625.004 41167459.43 48340087.99 44216029.92 2173046.773 1420015.67 1287173.357 33937790.1 6640229.378 823505.9722 1959997.157 1370807.783 3067861.865 3656430.376 1139085.787 1339885.306 1571149.735 6953799.188 24278094.5 Hypoxanthine 22092274.44 840701.2535 5469471.169 1577951.763 324693.0355 26052659.13 5981797.702 3516704.111 63145.49444 5688233.392 1780316.395 α-D-Glucose-1,6-bisphosphate 617321.0857 5953254.612 1488806.033 5883337.592 5625649.623 6016066.075 6131796.378 6876918.75 5975763.961 6687980.387 6212863.078 Inosine 17007963.03 2533094.247 33235084.95 7703299.554 3386125.707 117329476.7 11451569.29 7089427.478 1808465.722 7467843.868 3564236.148 4635402.18 4733192.112 14328563.83 33583780.16 96099.35302 625787.4635 821680.8799 15763.43095 130969.2266 174700.2274 122701.4167 238501.8335 1163825.714 Isobutyric acid 1036703.43 2693105.53 1295818.006 7982683.848 10168951.27 36542683.13 Isocitrate 889654.4266 49304565.06 19016780.07 21766089.55 1472670.903 539473.5438 233770.8669 182448.1922 188091.5365 147978.9446 134408.3841 172192.444 195975.122 48985.61144 199479.6077 173918.4294 236614.5978 229663.3176 86992.3039 80733.05875 143592.1602 901522.7406 1594418.158 Isoleucine 4615109.061 1209842.033 1418387.309 2366076.928 9889562.281 4011710.162 457597.3042 1446112.895 831831.2521 1778740.123 2624622.504 363733.9444 525877.671 792674.9154 4165182.388 7321020.099 Isoleucine_analog Itaconic acid 435828.4387 45609876.92 36979288.43 18339019.25 66570368.02 50027051.88 229454691.5 514767855.7 2308009451 7910700.39 11890652.59 89045120.69 122043464.2 105118135.6 95997553.11 199573937.2 26152451.74 18339124.1 31270541.61 27864445.71 L-alpha-Amino-n-butyric acid 1624890.139 54151731.12 18722474.47 18627125.45 685977.3831 1184852.398 635809.3908 275575.1204 385709.4315 459252.9644 4667187.216 13350599.89 L-alpha-Aminoadipic acid 38156802.09 1591414.852 1097766.479 542974.4883 7034880.453 1428176.526 L-Glutathione (reduced) 96609716.5 L-Glutathione oxidized 31842942.41 1528551.728 L-Kynurenine Pipecolinic acid_analog L-Pyroglutamic acid 412341722.3 229212557 13852537.59 28338015.8 180212117.3 79103587.19 11192294.99 19999186.58 19192145.5 16594983.69 57479414.37 11403320.13 10616744.75 13500878.96 33097272.58 20552297.9 L-Pyroglutamic acid_analog 47627856.3 53707074.03 66821057.77 662665025.6 109385240.8 82258067.84 L-Rhamnose_analog 264326.8165 1289604.042 997041.5738 642358.5723 L-Threonic acid 191802.9456 43511.96133 940437.7788 482223.0713 306303.9063 2874231.054 1439519.22 1093703.706 1176402.331 590960.5773 1037247.661 3839873.566 669820.9196 5505921.289 L-Threonine L-Tryptophan L(-)-Carnitine Lactate 7272419.716 46153701.83 47264776.05 79411494.94 123486114 84825897.65 60455629.62 99622167.65 238603855.8 266933781.8 632288681.9 15493324.26 16361647.67 53119169.41 116023594.4 56603989.03 53194027.06 17182256.75 37660734.28 73627133.32 107791567 21925353.68 34033517.28 85880789.44 154148506 70710075.6 34013600.52 140800024.4 48651346.47 87833475.22 131659260.6 129307694.2 31751796.56 91668601.97 69767793.72 77833690.81 Leucine 7599189.797 20374731.44 4671498.377 1235505.134 1958473.85 6481109.665 3955243.938 423250.5534 1265474.511 720749.3903 1489923.249 2284043.598 204590.728 420270.328 539487.3856 2827718.9 5778375.06 Leucine_analog_1 9953567.4 1913715.317 780140.0387 Leucine_analog_2 Levulinic acid 6635370.611 10137063.51 7498019.467 3086951.112 33485045.48 17057406.34 140626341.4 464665248.1 928621690 934802.1258 1136675.69 1886955.971 497723.4584 1140125.845 233797.1625 394385.3319 559128.293 1265140.741 330836.1093 1697652.296 289737.8395 327609.5625 1686815.871 237912.4085 1703081.368 2872478.659 4578868.194 Lidocaine Linolenic acid Lysine 1288844.375 22869095.65 8802484.133 616938.9275 2236159.929 18382100.74 4431190.706 3258993.111 Malate 1087889.888 3349197.197 4042709.001 52784556.77 19223878.62 12958072.85 3448407.77 24744655.98 1234948.27 33060831.6 8946759.829 5657784.328 1080596.412 8881573.931 13520300.06 7637311.245 1022450.542 757431.4485 1093367.997 55290075.87 1458401.758 836681.7152 2203837.688 3787359.764 1984342.924 506668.7211 794367.2801 1454019.127 1303616.973 3672731.215 10516169.45 Maleic acid 2800490.496 16242820.94 11660889.46 354645.2637 335534.9727 10247210.61 8020735.637 11761632.16 9692516.181 18378248.87 41923968.42 10922431.75 14389497.18 22253154.36 5772360.696 6712130.9 15745613.92 8648638.388 5441585.96 8583748.897 8885164.239 7807168.611 Malic acid 1409751.894 16084501.33 8177733.151 1538303.572 6514320.569 1814026.213 10391291.87 831093.9331 992535.5345 801915.7489 3973562.934 2477822.482 Malonic acid 88867.70806 2293219.489 3582364.232 8660045.833 12318089.61 813345.1569 471423.4843 1249242.159 7043688.801 9889992.47 25844997.2 14437628.03 1637143.415 40254649.27 12816886.91 3620059.456 20179324.97 11930958.74 8045087.409 4192983.861 3856384.263 10628211.74 133666.9109 94269.13528 146871.9984 113830.871 92119.21456 145735.8403 141462.9079 257370.4903 139220.4151 144698.5573 115784.8548 138305.4622 113906.5401 91234.71648 Mannitol 12561994.79 21721022.1 Methionine 2775872.913 527487.8142 36520738.81 4400718.3 423557.2438 946698.925 917415.9445 99213.05542 42978.79732 500905.0661 622396.8768 100498.4576 1124504.853 1374611.137 Methionine sulfoxide N-Acetyl-alpha-glucosamine phosphate 2099197.752 N-Acetyl-D-Glucosamine N-Acetyl-DL-glutamic acid 29693259.46 2975625.382 1683620.973 1616141.612 2859403.664 1149248.898 248113.1239 Acetyl-L-glutamic acid 288757.0687 N-Acetyl-Glucosamine N-Acetyl-L-glutamic acid 28488899.15 3028608.563 2965073.712 70729.10844 31140.31376 2733893.167 6560.451855 39816.32195 76092.90044 47406.80143 38491.75934 69339.19536 45514.29108 216760.0234 41377.62374 308296.0254 5706610.558 N-Acetylneuraminic acid 40169678.65 14376432.25 N-Isovalerylglycine 623113.6997 41887.58064 488992.8302 247849.1872 54797.37206 57420.89484 250609.3254 1454599.656 149404.8315 99770.47574 1356858.12 99427.83976 304624.3897 318881.0897 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) 117172.4513 Nicotinic acid None Hypoglycin A O-Acetylserine 3266070.435 991014.5131 2672648.704 299363.9802 23151191.7 12284572.48 1014389.843 7224450.838 3495414.643 6541735.374 O-Phosphoethanolamine 365387.1831 1947937.655 186424452.6 11615455.53 461368.6595 469039.8049 196055.6272 191466.4612 122057.6919 816716.9837 5962268.115 O-Phosphorylethanolamine 10719236.03 12592997.22 45994242.49 9105760.834 4131397.491 4955247.719 14831053.45 7385459.786 O-Phosphorylethanolamine_analog 2607034.388 Oleamide Ornithine 513112.0766 5065594.668 1585555.691 2284333.711 1508283.168 16010194.64 7594207.654 9279249.087 130020.9376 3713679.016 1333348.418 226882.6962 566242.1525 368518.7628 578295.3059 956607.1425 268951.1126 80621.09163 1565931.081 Oxalic acid 6635396.331 15930929.33 976547.8352 6158103.259 3619864.861 2268182.887 1509125.779 844908.2385 2416715.185 200419.7 Pantothenic acid 80319284.95 18741039.94 17193271.3 2677330.058 10841729.78 2855487.395 79477852.17 16294789.57 12038630.65 952970.4863 20131703.39 16822934.57 41910851.97 1968124.387 Phenylalanine 13887903.8 74628249.06 16215771.22 3628750.115 17168855.97 12973566.89 7983618.729 206255125.4 47946087.29 14371023.19 4730239.422 22568621.62 13882346.71 419097534.2 182821014 46860891.38 3235933.398 86542145.76 80875481.72 251027768.4 13783005.22 Phenylpyruvic Acid 155531.3433 Pinolenic Acid Pipecolic acid Pipecolinic acid Proline Propionylcarnitine Putrescine Pyridoxal Pyridoxine Pyroglutamic acid_analog 59427391.71 173815742.3 162391034.4 Pyruvate 3127163.321 4204521.219 20119370.69 28961611.39 40677902.21 240463622.8 173282515.2 1503365.988 8687554.421 22395892.3 19242699.48 22177474.49 22593324.25 400178.1967 5465590.249 4196228.488 7619973.484 980998.4536 685100.2089 121060.0382 1542167.929 1492508.266 300891.6904 444355.0064 1527103.011 1711948.767 1597491.734 1933024.75 1785805.151 2216930.197 2798992.087 2670076.828 Pyruvic acid 19836200.59 Ribose 746054.4444 7815665.384 44103240.96 39805822.39 S-Adenosylhomocysteine Salicylic acid 5443010.158 31471549.92 29260029.94 941728.0498 3532416.853 8424654.324 37683458.22 50246789.83 59625008.67 637493.2833 3779595.192 10889670.77 13262506.9 4970276.03 10696206.7 2037938.238 3418691.528 3203188.864 5926703.032 1807117.359 227440.1412 124744.236 264025.462 376692.5097 211449.9827 253034.3667 259794.8087 348138.4654 333136.6419 347966.8222 274325.6791 456718.3225 428484.3065 1868185.375 Salsolinol Sarcosine 2050500.473 6858116.438 Sarcosine_analog Serine 2473901.984 36000326.75 1947545.153 6332251.275 6097479.537 5967921.709 2465659.224 29471464.75 5135056.663 2691845.435 431934.1624 493374.0743 11088962.28 1762969.553 191681.391 740598.4865 425501.6892 1506310.439 1236591.715 666686.379 1028958.171 804985.7712 3748511.532 6947218.446 Sorbitol 3023404.131 2632806.574 3443467.708 4477368.786 3094652.541 2001379.238 802978.8018 3041717.389 2392343.509 2182972.876 1552877.876 1965159.857 2675771.938 1786518.636 2165086.652 172632.4199 209989.6779 292370.7427 1460917.111 373387.8616 726984.236 1072883.44 315990.0737 88558.94156 900418.6634 Spermidine Spermine Stearic acid 21526545.97 1115429.935 758314.3571 Suberic acid 30481965.14 56037088.04 14238094.01 Succinate 50129930.23 21332757.39 57971474.68 105005014.3 65498460.71 65171725.59 14553819.44 16507518.7 13824137.74 15031669.49 13411235.51 2171911.434 1535914.48 10651353.48 4294483.185 2024840.985 1735384.27 1298268.318 1600321.074 1382370.268 2051336.39 1559617.348 1720068.713 1847965.919 2954408.075 Succinate_analog 126273133.5 86735114.89 96959299.72 63815117.24 192907210.7 262243515.3 Succinic acid 41453872.32 58505702.93 113676954.2 108338576.7 Sucrose 27863736.82 24126070.23 35244726.99 39880975.25 36977415.26 40396274.03 17402745.43 73152297.9 69520720.13 70622787.37 271029.8512 55309.51314 262510.0441 175992.8123 179251.1806 319278.2914 141921.4081 267575.6247 229779.292 281312.8011 263377.3849 835766.3129 214485.5328 288538.916 Tartaric acid 2141500.946 3768739.985 1102912.832 21879282.37 3688096.485 14497386.01 2076542.644 1857539.978 901546.2093 2370425.817 Taurine 1698384.642 28269124.33 39666832.54 158474532.3 6085773.792 29183761.14 38534472.12 2045280.882 949297601.8 79058869.54 7860856.656 637579.9089 105956.1483 1166002.506 729177.1911 475863.344 364936.5953 2466765.595 12206331.53 6405178.115 1423259.021 3877756.483 1909944.513 9799644.056 156679680 Thiamine 53315894.52 29185865.02 30905106.19 24427856.43 9152705.727 10911536.41 35394.21388 121197.7596 361656.1115 163968.9273 30703.06723 75252.25514 108933.6835 286562.6736 272807.0283 34452.55712 44955.84315 114513.1526 241237.4596 874509.4728 Threonine 18129248.92 148974557 23992266.97 86414528.79 12391965.93 17888485.21 25969511.75 9208382.818 215237171 40745782.34 23630560.87 907041.8483 1280916.312 6455472.282 5821301.873 648831.6218 1228033.685 1221667.478 3781471.758 2331115.38 691714.5295 1737338.371 1763785.295 8521870.023 16350959.56 trans-4-Hydroxy-L-proline 591486.3727 470208.4637 3198242.995 463530.301 Hydroxy-proline trans-4-Hydroxy-proline trans-Ferulic acid 962801.4 6532944.393 4546137.057 1222215.37 90540.2591 36733.93187 108730.2662 140363.8103 12282.07074 16554.91475 53332.63505 116096.641 Tryptophan 1560161.143 11375348.71 6739687.42 Tyrosine 12224940.67 30481815.45 11331296.46 12179136.03 3468531.281 53488014.07 10957057.44 2006563.957 297519.3535 537857.3569 23495717.81 10195629.38 146016.8306 3819099.094 412844.2465 532822.6278 1630380.515 196689.4752 133153.6656 221660.2806 15656185.11 22798882.84 Ubiquinone Q1_analog UDP-Glucose 274558.0616 UDP-N-acetylglucosamine 1005760.875 UMP 19153.16519 26401.06292 298954.948 129679.0855 5973.199195 65002.79453 105883.4204 453382.898 893927.0201 Urea Uric acid 417673565.5 10611400.12 46336977.35 538789436 28571462.09 125706704.7 101723720.4 28401097.5 78311945.15 38021866.27 7967895.279 125850482.1 1181666.566 34158.0645 9486666.932 7835217.985 549215.1792 3783509.253 5002587.896 942314.756 1234967.686 1067777.471 671123.5209 2750716.447 8252787.486 1581799.632 Uridine 28685157.19 18686456.62 5333540.306 10031222.52 47198993.09 12225250.28 8984608.716 269540.8356 25597035.02 8477704.701 16173882.3 8448175.335 22829600.7 81271909.1 5731269.772 293076.6124 1484881.196 3122626.727 71039.58634 101922.7048 73499.39606 125696.3999 387703.4923 726734.0159 78907.29612 67216.53766 47882.68507 1031773.646 4395470.766 Uridine monophosphate (UMP) 12240057.23 Urocanic acid Urocanic acid_analog Vaccenic acid Vaccenic Acid Valine 3817802.122 2912183.882 2122353.659 3481470.179 1263643.435 1229163.031 Xanthine 40811440.44 19301970.36 9151910.497 3329601.202 1262427.532 15510329.85 8569645.546 4984768.379 285181.6431 3200483.945 46557368.42 15225825.1 12695045.49 576487.7773 2532449.55 12381422.57 26039942.12 1375964.045 260170.6586 746508.7175 31754564.43 292729.4643 161311.1883 289026.5344 477254.5005 327578.9186 921414.1713 67624.84633 198472.4869 178398.5845 845383.5105 1996875.181 Y (Pseudouridine) 1052025.074 36549987.42 2907482.314 22936945.5 4497444.686 8617922.784 536604.6044 1853399.197 15345271.37 4431.526986 151047.6074 1896907.215 56815.3916 13614.75331 19172.00455 16918.03958 65925.56713 89150.12574 758414.5127 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