#METABOLOMICS WORKBENCH amandanpope_20250708_132206 DATATRACK_ID:6147 STUDY_ID:ST004427 ANALYSIS_ID:AN007405 PROJECT_ID:PR002798 VERSION 1 CREATED_ON December 9, 2025, 1:59 pm #PROJECT PR:PROJECT_TITLE Brief Pulses of High-Level Fluid Shear Stress Enhance Metastatic Potential and PR:PROJECT_TITLE Rapidly Alter the Metabolism of Cancer Cells PR:PROJECT_TYPE GC-and LC-MS PR:PROJECT_SUMMARY Circulating tumor cells (CTCs) face challenges to their survival including PR:PROJECT_SUMMARY mechanical and oxidative stresses that are different from cancer cells in solid PR:PROJECT_SUMMARY primary and metastatic tumors. The impact of adaptations to the fluid PR:PROJECT_SUMMARY microenvironment of the circulation on the outcome of the metastatic cascade are PR:PROJECT_SUMMARY not well understood. Here we find that cancer cells (PC-3, MDA-MB-231, Myc-CaP) PR:PROJECT_SUMMARY exposed to brief pulses of high-level FSS exhibit enhanced invasiveness and PR:PROJECT_SUMMARY anchorage-independent proliferation in vitro and enhanced metastatic PR:PROJECT_SUMMARY colonization/tumor formation in vivo. Cancer cells exposed to FSS rapidly alter PR:PROJECT_SUMMARY their metabolism in a manner that promotes survival by providing energy for PR:PROJECT_SUMMARY cytoskeletal remodeling and contractility as well as reducing equivalents to PR:PROJECT_SUMMARY counter oxidative stress associated with cell detachment. Thus, exposure to FSS PR:PROJECT_SUMMARY may provide CTCs an unexpected survival benefit that promotes metastatic PR:PROJECT_SUMMARY colonization. PR:INSTITUTE Eastern Virginia Medical School at Old Dominion University PR:DEPARTMENT Department of Biomedical & Translational Sciences PR:LABORATORY Dr. Michael Henry PR:LAST_NAME Henry PR:FIRST_NAME Michael PR:ADDRESS 700 W Olney Rd, PO Box 1980, Norfolk, VA, 23501 PR:EMAIL mhenry@odu.edu PR:PHONE 757-446-5619 PR:FUNDING_SOURCE NIH PR:PUBLICATIONS doi: https://doi.org/10.1101/2025.04.09.647247 PR:CONTRIBUTORS Amanda N Pope, Devon L Moose, Eric B Taylor #STUDY ST:STUDY_TITLE Brief Pulses of High-Level Fluid Shear Stress Enhance Metastatic Potential and ST:STUDY_TITLE Rapidly Alter the Metabolism of Cancer Cells ST:STUDY_TYPE MS studies on PC-3 human prostate cancer and MDA-MB-231 human breast cancer cell ST:STUDY_TYPE lines ST:STUDY_SUMMARY PC-3 and MDA-MB-231 cell lines were grown in complete media at 37C until 80% ST:STUDY_SUMMARY confluency. The cells were either held in suspension as static controls or ST:STUDY_SUMMARY exposed to fluid shear stress (FSS) as outlined in PMID:32187555. Once the final ST:STUDY_SUMMARY pulse of FSS was conducted the cells were then plunged into ice cold PBS, ST:STUDY_SUMMARY counted, centrifuged, and cell pellet flash frozen in liquid nitrogen. Cell ST:STUDY_SUMMARY pellets were stored at -80C until profiling was initiated. Three biological ST:STUDY_SUMMARY replicates and match controls were submitted for metabolomic profiling. The data ST:STUDY_SUMMARY from the metabolomic profiling revealed that immediately upon FSS exposure, ST:STUDY_SUMMARY cancer cells significantly utilize ATP to support the energetically costly ST:STUDY_SUMMARY events of cytoskeleton rearrangement. We additionally observed significant ST:STUDY_SUMMARY utilization in amino acids including serine, threonine, and methionine-- which ST:STUDY_SUMMARY suggests utilization of the one-carbon cycle. We identified a slight increase of ST:STUDY_SUMMARY lactate production in the PC-3 cells, which was not observed in the MDA-MB-231 ST:STUDY_SUMMARY cells. This suggests a potential difference in energy production methods between ST:STUDY_SUMMARY the two cancer types during FSS exposure. Herein, this metabolomic profile ST:STUDY_SUMMARY demonstrates immediate activation of metabolic pathways to support the energy ST:STUDY_SUMMARY demand that is required to resist destruction to FSS. ST:INSTITUTE Eastern Virginia Medical School at Old Dominion University ST:DEPARTMENT Department of Biomedical & Translational Sciences ST:LAST_NAME Henry ST:FIRST_NAME Michael ST:ADDRESS 700 W Olney Rd, PO Box 1980, Norfolk, VA, 23501 ST:EMAIL mhenry@odu.edu ST:PHONE 757-446-5619 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 24 ST:PUBLICATIONS Pope, AN; Moose, DL, et al. Brief Pulses of High-Level Fluid Shear Stress ST:PUBLICATIONS Enhance Metastatic Potential and Rapidly Alter the Metabolism of Cancer Cells. ST:PUBLICATIONS bioRxiv 2025 , doi: https://doi.org/10.1101/2025.04.09.647247 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male and female SU:CELL_BIOSOURCE_OR_SUPPLIER ATCC SU:CELL_PASSAGE_NUMBER P5 SU:CELL_COUNTS 2E6 #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 LC-MS MDA_U1_LC Sample source:MDA-MB-231 cancer cells | Factor:unsheared RAW_FILE_NAME(Raw file name)=S02_01029_MH_AP_20240416_QE1_19.raw SUBJECT_SAMPLE_FACTORS LC-MS MDA_U2_LC Sample source:MDA-MB-231 cancer cells | Factor:unsheared RAW_FILE_NAME(Raw file name)=S06_01029_MH_AP_20240416_QE1_16.raw SUBJECT_SAMPLE_FACTORS LC-MS MDA_U3_LC Sample source:MDA-MB-231 cancer cells | Factor:unsheared RAW_FILE_NAME(Raw file name)=S10_01029_MH_AP_20240416_QE1_23.raw SUBJECT_SAMPLE_FACTORS LC-MS MDA_U4_LC Sample source:MDA-MB-231 cancer cells | Factor:unsheared RAW_FILE_NAME(Raw file name)=S14_01029_MH_AP_20240416_QE1_24.raw SUBJECT_SAMPLE_FACTORS LC-MS MDA_S1_LC Sample source:MDA-MB-231 cancer cells | Factor:FSS RAW_FILE_NAME(Raw file name)=S04_01029_MH_AP_20240416_QE1_8.raw SUBJECT_SAMPLE_FACTORS LC-MS MDA_S2 Sample source:MDA-MB-231 cancer cells | Factor:FSS RAW_FILE_NAME(Raw file name)=S08_01029_MH_AP_20240416_QE1_22.raw SUBJECT_SAMPLE_FACTORS LC-MS MDA_S3_LC Sample source:MDA-MB-231 cancer cells | Factor:FSS RAW_FILE_NAME(Raw file name)=S12_01029_MH_AP_20240416_QE1_9.raw SUBJECT_SAMPLE_FACTORS LC-MS MDA_S4_LC Sample source:MDA-MB-231 cancer cells | Factor:FSS RAW_FILE_NAME(Raw file name)=S16_01029_MH_AP_20240416_QE1_20.raw SUBJECT_SAMPLE_FACTORS blank QC1_MDA_LC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=QC1_01029_MH_AP_20240416_QE1_5.raw SUBJECT_SAMPLE_FACTORS blank QC2_MDA_LC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=QC2_01029_MH_AP_20240416_QE1_6.raw SUBJECT_SAMPLE_FACTORS blank QC3_MDA_LC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=QC3_01029_MH_AP_20240416_QE1_12.raw SUBJECT_SAMPLE_FACTORS blank QC4_MDA_LC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=QC4_01029_MH_AP_20240416_QE1_18.raw SUBJECT_SAMPLE_FACTORS blank QC5_MDA_LC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=QC5_01029_MH_AP_20240416_QE1_25.raw SUBJECT_SAMPLE_FACTORS blank QC6_MDA_LC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=QC6_01029_MH_AP_20240416_QE1_26.raw SUBJECT_SAMPLE_FACTORS GC-MS MDA_U1_GC Sample source:MDA-MB-231 cancer cells | Factor:unsheared RAW_FILE_NAME(Raw file name)=02_ST_2_G1_11.raw SUBJECT_SAMPLE_FACTORS GC-MS MDA_U2_GC Sample source:MDA-MB-231 cancer cells | Factor:unsheared RAW_FILE_NAME(Raw file name)=06_ST_2_G2_8.raw SUBJECT_SAMPLE_FACTORS GC-MS MDA_U3_GC Sample source:MDA-MB-231 cancer cells | Factor:unsheared RAW_FILE_NAME(Raw file name)=10_ST_2_G3_13.raw SUBJECT_SAMPLE_FACTORS GC-MS MDA_U4_GC Sample source:MDA-MB-231 cancer cells | Factor:unsheared RAW_FILE_NAME(Raw file name)=14_ST_2_G4_16.raw SUBJECT_SAMPLE_FACTORS GC-MS MDA_S1_GC Sample source:MDA-MB-231 cancer cells | Factor:FSS RAW_FILE_NAME(Raw file name)=04_SH_2_g1_15.raw SUBJECT_SAMPLE_FACTORS GC-MS MDA_S2_GC Sample source:MDA-MB-231 cancer cells | Factor:FSS RAW_FILE_NAME(Raw file name)=08_SH_2_G2_18.raw SUBJECT_SAMPLE_FACTORS GC-MS MDA_S3_GC Sample source:MDA-MB-231 cancer cells | Factor:FSS RAW_FILE_NAME(Raw file name)=12_SH_2_G3_7.raw SUBJECT_SAMPLE_FACTORS GC-MS MDA_S4_GC Sample source:MDA-MB-231 cancer cells | Factor:FSS RAW_FILE_NAME(Raw file name)=16_SH_2_G4_20.raw SUBJECT_SAMPLE_FACTORS blank QC1_MDA_GC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=QC1_01028_MH_AP_4.raw SUBJECT_SAMPLE_FACTORS blank QC2_MDA_GC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=QC2_01028_MH_AP_5.raw SUBJECT_SAMPLE_FACTORS blank QC3_MDA_GC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=QC3_01028_MH_AP_12.raw SUBJECT_SAMPLE_FACTORS blank QC4_MDA_GC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=QC4_01028_MH_AP_19.raw SUBJECT_SAMPLE_FACTORS blank QC5_MDA_GC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=QC5_01028_MH_AP_26.raw SUBJECT_SAMPLE_FACTORS blank QC6_MDA_GC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=QC6_01028_MH_AP_27.raw SUBJECT_SAMPLE_FACTORS blank blank_MDA_GC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=Blank_01028_MH_AP_0.raw SUBJECT_SAMPLE_FACTORS blank Human_Plasma_Reference_MDA_GC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=Human_Plasma_Reference.raw SUBJECT_SAMPLE_FACTORS blank Processing_Blank_MDA_GC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=Processing_Blank_01028_MH_AP_0.raw SUBJECT_SAMPLE_FACTORS LC-MS PC3_U1_LC Sample source:PC-3 cancer cells | Factor:unsheared RAW_FILE_NAME(Raw file name)=00327_MH_DM_09132020_LCQE_06.raw SUBJECT_SAMPLE_FACTORS LC-MS PC3_U2_LC Sample source:PC-3 cancer cells | Factor:unsheared RAW_FILE_NAME(Raw file name)=00327_MH_DM_09132020_LCQE_09.raw SUBJECT_SAMPLE_FACTORS LC-MS PC3_U3_LC Sample source:PC-3 cancer cells | Factor:unsheared RAW_FILE_NAME(Raw file name)=00327_MH_DM_09132020_LCQE_07.raw SUBJECT_SAMPLE_FACTORS LC-MS PC3_U4_LC Sample source:PC-3 cancer cells | Factor:unsheared RAW_FILE_NAME(Raw file name)=00327_MH_DM_09132020_LCQE_14.raw SUBJECT_SAMPLE_FACTORS LC-MS PC3_S1_LC Sample source:PC-3 cancer cells | Factor:FSS RAW_FILE_NAME(Raw file name)=00327_MH_DM_09132020_LCQE_13.raw SUBJECT_SAMPLE_FACTORS LC-MS PC3_S2_LC Sample source:PC-3 cancer cells | Factor:FSS RAW_FILE_NAME(Raw file name)=00327_MH_DM_09132020_LCQE_15.raw SUBJECT_SAMPLE_FACTORS LC-MS PC3_S3_LC Sample source:PC-3 cancer cells | Factor:FSS RAW_FILE_NAME(Raw file name)=00327_MH_DM_09132020_LCQE_08.raw SUBJECT_SAMPLE_FACTORS LC-MS PC3_S4_LC Sample source:PC-3 cancer cells | Factor:FSS RAW_FILE_NAME(Raw file name)=00327_MH_DM_09132020_LCQE_12.raw SUBJECT_SAMPLE_FACTORS blank Blank1_PC3_LC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=00327_MH_DM_09132020_LCQE_01.raw SUBJECT_SAMPLE_FACTORS blank Blank2_PC3_LC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=00327_MH_DM_09132020_LCQE_02.raw SUBJECT_SAMPLE_FACTORS blank PB_PC3_LC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=00327_MH_DM_09132020_LCQE_03.raw SUBJECT_SAMPLE_FACTORS blank Blank3_PC3_LC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=00327_MH_DM_09132020_LCQE_04.raw SUBJECT_SAMPLE_FACTORS blank QC1_PC3_LC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=00327_MH_DM_09132020_LCQE_05.raw SUBJECT_SAMPLE_FACTORS blank Blan3_PC3_LC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=00327_MH_DM_09132020_LCQE_10.raw SUBJECT_SAMPLE_FACTORS blank QC2_PC3_LC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=00327_MH_DM_09132020_LCQE_11.raw SUBJECT_SAMPLE_FACTORS blank QC3_PC3_LC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=00327_MH_DM_09132020_LCQE_16.raw SUBJECT_SAMPLE_FACTORS blank Blank4_PC3_LC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=00327_MH_DM_09132020_LCQE_17.raw SUBJECT_SAMPLE_FACTORS blank Blank5_PC3_LC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=00327_MH_DM_09132020_LCQE_18.raw SUBJECT_SAMPLE_FACTORS GC-MS PC3_U1 Sample source:PC-3 cancer cells | Factor:unsheared RAW_FILE_NAME(Raw file name)=00312_MH_DM_20200811_ISQ_05.raw SUBJECT_SAMPLE_FACTORS GC-MS PC3_U2 Sample source:PC-3 cancer cells | Factor:unsheared RAW_FILE_NAME(Raw file name)=00312_MH_DM_20200811_ISQ_09.raw SUBJECT_SAMPLE_FACTORS GC-MS PC3_U3 Sample source:PC-3 cancer cells | Factor:unsheared RAW_FILE_NAME(Raw file name)=00312_MH_DM_20200811_ISQ_06.raw SUBJECT_SAMPLE_FACTORS GC-MS PC3_U4 Sample source:PC-3 cancer cells | Factor:unsheared RAW_FILE_NAME(Raw file name)=00312_MH_DM_20200811_ISQ_08.raw SUBJECT_SAMPLE_FACTORS GC-MS PC3_S1 Sample source:PC-3 cancer cells | Factor:FSS RAW_FILE_NAME(Raw file name)=00312_MH_DM_20200811_ISQ_11.raw SUBJECT_SAMPLE_FACTORS GC-MS PC3_S2 Sample source:PC-3 cancer cells | Factor:FSS RAW_FILE_NAME(Raw file name)=00312_MH_DM_20200811_ISQ_07.raw SUBJECT_SAMPLE_FACTORS GC-MS PC3_S3 Sample source:PC-3 cancer cells | Factor:FSS RAW_FILE_NAME(Raw file name)=00312_MH_DM_20200811_ISQ_12.raw SUBJECT_SAMPLE_FACTORS GC-MS PC3_S4 Sample source:PC-3 cancer cells | Factor:FSS RAW_FILE_NAME(Raw file name)=00312_MH_DM_20200811_ISQ_10.raw SUBJECT_SAMPLE_FACTORS blank PC3_Pyridine_blank_GC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=00312_MH_DM_20200811_ISQ_01.raw SUBJECT_SAMPLE_FACTORS blank Process blank_PC3_GC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=00312_MH_DM_20200811_ISQ_02.raw SUBJECT_SAMPLE_FACTORS blank QC1_PC3_GC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=00312_MH_DM_20200811_ISQ_03.raw SUBJECT_SAMPLE_FACTORS blank QC2_PC3_GC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=00312_MH_DM_20200811_ISQ_04.raw SUBJECT_SAMPLE_FACTORS blank QC3_PC3_GC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=00312_MH_DM_20200811_ISQ_13.raw SUBJECT_SAMPLE_FACTORS blank QC4_PC3_GC Sample source:blank | Factor:- RAW_FILE_NAME(Raw file name)=00312_MH_DM_20200811_ISQ_14.raw #COLLECTION CO:COLLECTION_SUMMARY PC-3 and MDA-MB-231 cancer cells were grown to 80% in 37C at 5% CO2 and CO:COLLECTION_SUMMARY harvested using 0.05% trypsin. Cells were washed with PBS, resuspended in CO:COLLECTION_SUMMARY serum-free DMEM. Metabolomic profiling was performed on cells that were CO:COLLECTION_SUMMARY processed and snap frozen (using liquid nitrogen) immediately after they were CO:COLLECTION_SUMMARY exposed to 10 pulses of FSS or held in suspension as described in PMID: CO:COLLECTION_SUMMARY 32187555. Specifically, on the final FSS pulse, the cells were transferred into CO:COLLECTION_SUMMARY 10 mL of ice-cold PBS, the number of viable cells was determined, and the cells CO:COLLECTION_SUMMARY were centrifuged at 500g for 3 minutes at 4°C. Cell debris was removed from CO:COLLECTION_SUMMARY pellets by resuspension in ice-cold PBS, 2x106 cells were transferred into a new CO:COLLECTION_SUMMARY tube, the cells were pelleted again, and these washed cell pellets were snap CO:COLLECTION_SUMMARY frozen in liquid nitrogen. CO:SAMPLE_TYPE Cultured cells CO:COLLECTION_METHOD cells were collected in ice cold PBS, centrifuged, then snap frozen using liquid CO:COLLECTION_METHOD nitrogen CO:STORAGE_CONDITIONS -80℃ CO:TISSUE_CELL_QUANTITY_TAKEN 2x10^6 cells #TREATMENT TR:TREATMENT_SUMMARY No additional drug or pharmacological treatments were performed on the PC-3 or TR:TREATMENT_SUMMARY MDA-MB-231 cells prior to FSS exposure. Both cell lines were either held in TR:TREATMENT_SUMMARY suspension or exposure to a syringe and needle pump apparatus for 10 pulses. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolomic profiling was performed on cells that were processed and snap frozen SP:SAMPLEPREP_SUMMARY (using liquid nitrogen) immediately after they were exposed to 10 pulses of FSS SP:SAMPLEPREP_SUMMARY or held in suspension as described above. Specifically, on the final FSS pulse, SP:SAMPLEPREP_SUMMARY the cells were transferred into 10 mL of ice-cold PBS, the number of viable SP:SAMPLEPREP_SUMMARY cells was determined, and the cells were centrifuged at 500g for 3 minutes at SP:SAMPLEPREP_SUMMARY 4°C. Cell debris was removed from pellets by resuspension in ice-cold PBS, SP:SAMPLEPREP_SUMMARY 2x106 cells were transferred into a new tube, the cells were pelleted again, and SP:SAMPLEPREP_SUMMARY these washed cell pellets were snap frozen. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Thermo Trace 1310 CH:COLUMN_NAME TraceGold TG-5SilMS column (0.25 um film thickness; 0.25mm ID; 30 m length). CH:SOLVENT_A n/a CH:SOLVENT_B n/a CH:FLOW_GRADIENT n/a CH:FLOW_RATE 1.2 mL/min CH:COLUMN_TEMPERATURE 25°C CH:METHODS_FILENAME GC-MS_Method_(ISQ)_Cell_Pellets_01128.pdf #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo ISQ LT MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS GC chromatographic separation was conducted on a Thermo Trace 1300 GC with a MS:MS_COMMENTS TraceGold TG-5SilMS column (0.25 um film thickness; 0.25 mm ID; 30 m length). MS:MS_COMMENTS The injection volume of 1 μL was used for all samples, blanks, and QCs. The GC MS:MS_COMMENTS was operated in split mode with the following settings: 20:1 split ratio; split MS:MS_COMMENTS flow: 24 μL/min, purge flow: 5 mL/min, Carrier mode: Constant Flow, Carrier MS:MS_COMMENTS flow rate: 1.2 mL/min). The GC inlet temperature was 250°C. The GC oven MS:MS_COMMENTS temperature gradient was as follows: 80°C for 3 minutes, ramped at 20°C/minute MS:MS_COMMENTS to a maximum temperature of 280°C, which was held for 8 minutes. The injection MS:MS_COMMENTS syringe was washed 3 times with pyridine between each sample. Metabolites were MS:MS_COMMENTS detected using a Thermo ISQ single quadrupole mass spectrometer. The data was MS:MS_COMMENTS acquired from 3.90 to 21.00 minutes in EI mode (70eV) by single ion monitoring MS:MS_COMMENTS (SIM). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS pmole/L MS_METABOLITE_DATA_START Samples MDA_U1_GC MDA_U2_GC MDA_U3_GC MDA_U4_GC MDA_S1_GC MDA_S2_GC MDA_S3_GC MDA_S4_GC PC3_U1 PC3_U2 PC3_U3 PC3_U4 PC3_S1 PC3_S2 PC3_S3 PC3_S4 Factors Sample source:MDA-MB-231 cancer cells | Factor:unsheared Sample source:MDA-MB-231 cancer cells | Factor:unsheared Sample source:MDA-MB-231 cancer cells | Factor:unsheared Sample source:MDA-MB-231 cancer cells | Factor:unsheared Sample source:MDA-MB-231 cancer cells | Factor:FSS Sample source:MDA-MB-231 cancer cells | Factor:FSS Sample source:MDA-MB-231 cancer cells | Factor:FSS Sample source:MDA-MB-231 cancer cells | Factor:FSS Sample source:PC-3 cancer cells | Factor:unsheared Sample source:PC-3 cancer cells | Factor:unsheared Sample source:PC-3 cancer cells | Factor:unsheared Sample source:PC-3 cancer cells | Factor:unsheared Sample source:PC-3 cancer cells | Factor:FSS Sample source:PC-3 cancer cells | Factor:FSS Sample source:PC-3 cancer cells | Factor:FSS Sample source:PC-3 cancer cells | Factor:FSS 2-Hydroxybutyrate 815.4697761 910.6544034 629.9162687 817.986182 2022.230782 2158.805562 875.6729452 1199.768591 7.751416 9.205548 7.97288 6.959025 8.609986 8.22681 11.79781 12.35157 2-Hydroxyglutarate 1048.004038 1400.720419 1008.421747 1100.212609 708.8808388 534.6929494 752.3261416 870.4413533 9.403596 7.304469 10.46264 12.24232 7.704335 6.805875 6.859117 10.73392 3-Hydroxypropionate 834.7529642 922.1396032 635.2034731 813.3720469 2049.659544 2210.073511 887.9077773 1224.172567 7.603972 9.050578 7.928724 6.83141 8.572046 8.133859 11.77163 12.33549 3-Hydroxypyruvate 491.295068 446.5480083 506.9751107 472.7146628 490.1691483 229.0498065 442.8223927 531.6069437 0 0 0 0 0 0 0 0 3-Phosphoglycerate 519.7168643 550.8191541 1074.969771 475.608213 1194.409286 566.9786921 1653.465444 1033.514979 5.686522 6.706929 5.412435 7.741979 10.31499 11.69634 16.89144 10.88163 6-Phosphogluconate 815.0352641 1403.294644 1049.947894 773.2868416 1678.948108 1969.563001 1209.946423 1420.155222 11.2252 8.910564 8.33503 10.75057 10.14797 10.90824 8.358624 7.391881 Aconitate 1519.035514 1900.462593 2505.653706 1966.745153 1433.968269 1546.035032 2267.793781 2196.298962 9.927422 9.322671 10.03022 14.7401 8.501663 8.968471 19.58844 9.346345 Adenine 983.0429784 819.5519825 833.0701094 849.0259998 590.1971475 457.0847787 595.2022451 955.7037257 8.527328 9.935697 8.558606 8.189863 9.500517 11.4315 10.77262 8.283219 Adenosine 746.7271348 526.083659 710.1500397 487.9722392 1163.582983 1180.283275 982.288838 655.8635877 12.98909 10.78946 11.84237 8.678772 12.69723 9.870571 6.997265 7.194447 Adonitol 940.7703395 908.4839227 1457.053062 917.2844848 534.9211262 342.8451441 592.5072147 529.2884499 8.400354 9.381284 8.587723 9.478627 9.499803 7.39308 3.640258 7.61794 Alanine 1261.523575 1298.081332 1205.20972 1200.37089 1178.780667 793.8386176 1487.319457 1421.438054 8.531418 9.561027 8.994746 8.638745 7.845413 8.283952 6.144982 9.373283 alpha-Keto-beta-Methylvalerate (KMV) 1372.232674 1436.408357 731.5672873 1241.666184 817.5817235 1559.090296 1576.453041 679.5317511 11.02112 8.999624 9.218778 8.91624 10.32551 9.322496 11.63897 7.388812 alpha-Ketoglutarate 1703.287121 1289.234324 683.4006715 1540.704575 690.3802282 1160.811957 931.6131573 622.4298487 16.34113 7.774576 13.66733 20.38954 11.04823 8.012725 6.040304 7.64741 alpha-Ketoisocaproate (KIC) 669.582466 582.7719614 578.1160809 630.4612187 552.4291443 548.1958956 641.6538823 479.6778967 9.776277 8.517628 8.482961 8.015401 10.75837 9.620942 9.084266 6.501665 Aminoadipate 1392.373276 1696.485333 2075.958165 1515.61567 849.1759001 715.1698655 1034.094816 1150.882392 0 0 0 0 0 0 0 0 Anthranilic acid 703.2205078 825.1698455 763.0880023 556.8571153 850.1691677 943.9694838 753.7495736 685.8975574 8.034688 8.974738 7.804729 6.642862 8.269291 8.200299 13.24919 14.73805 Arachidic acid (Eicosanoic acid) 1073.462023 1025.340766 1102.597297 838.9016091 1350.147674 2329.838717 1296.510507 1096.381956 8.608147 8.833582 7.340639 6.809424 8.398111 7.882236 10.25962 8.461525 Arachidonate 868.7879479 1022.720702 819.4972657 737.1389759 902.6451369 2506.507186 775.1612637 1358.236122 10.02629 9.34633 14.26763 13.01777 9.801906 14.29179 12.02738 7.292059 Asparagine 914.1682769 1259.398019 1515.905798 1673.992437 837.2492388 449.6463492 1100.82655 1279.147948 10.9175 10.19935 8.701405 10.16698 9.254251 9.206554 5.863459 7.392102 Aspartate 1179.436574 1396.818935 1137.130146 1305.294589 987.3332379 374.3452714 900.7277616 1345.682881 10.75387 11.46941 7.948302 6.81396 10.2946 12.39216 6.26001 4.228003 beta-Alanine 1458.946265 1539.748833 1419.85722 1507.605827 816.4769359 390.1451524 689.4526027 1011.892348 13.10627 10.27144 10.04684 9.972597 10.36019 10.12416 6.981581 7.813766 beta-Hydroxy beta-Methylbutyric acid (HMB) 1080.433391 1078.674218 1056.86514 854.80205 1587.262842 1916.80233 1482.611448 1341.608538 8.592628 9.135933 8.245405 7.819807 9.41259 8.332282 13.01877 13.89242 beta-Hydroxybutyrate (3-Hydroxybutyrate) 1014.788185 1136.236563 1169.971839 991.1057979 1089.229576 1199.854035 999.1414943 1004.549282 10.98596 10.58237 10.269 10.42318 9.91937 8.775811 9.249455 8.203686 Cadaverine 1031.776477 1010.046724 1095.094553 939.3901738 1415.753735 2823.503086 1279.544131 1280.974467 0 0 0 0 0 0 0 0 Cholesterol 811.5895387 1398.95758 1022.829775 1097.285225 1325.733044 2573.624732 991.1547775 1581.369253 10.09595 9.721763 9.351768 9.480945 10.71226 10.54286 9.099194 7.402854 Citrate 999.4067413 988.817269 1069.726881 1013.479162 1204.112026 500.6196434 1028.377705 1196.022101 9.124721 8.038635 12.04621 13.66348 8.030834 7.559885 4.728733 7.939978 Citrulline 763.4235857 650.5207564 731.089026 811.9672408 1019.779933 473.5049935 1202.642982 1053.91059 9.93451 9.099337 8.678301 9.261011 9.437537 10.21201 5.986682 5.721056 Creatinine 1509.001641 1626.181004 745.9931534 1232.84829 982.8518506 320.2381147 783.9377042 860.2737379 0 0 0 0 0 0 0 0 Cysteine 232.4616263 191.5267984 89.26446227 197.0960742 204.4574464 115.3896353 162.2793422 196.1858704 9.371508 7.66547 10.57325 6.707469 7.241356 7.059622 6.718752 6.620194 Cytosine 670.0468189 617.9568167 370.0978441 632.756455 566.3358974 177.8135878 280.8646094 489.9671739 12.78953 10.22197 13.90992 8.568568 9.522867 7.289696 9.341048 9.920312 Dihydroxyacetone phosphate (DHAP) 1379.345372 1189.363363 2744.578954 4886.741538 1698.148102 3508.678653 3957.33169 1860.040232 6.469983 7.447552 5.227333 5.140635 19.65357 7.623506 25.62729 11.47801 Dihydroxyphenylalanine (DOPA) 1171.640737 1254.478093 818.6574668 1386.789794 792.4365912 438.8187178 616.2983754 1085.297803 10.26597 9.76492 9.244253 9.707023 9.674767 9.088407 7.554417 8.494731 Erythrose 907.4109109 756.1818749 517.3609518 524.4015758 645.1212661 722.4372322 575.7022731 398.9042658 0 0 0 0 0 0 0 0 Fructose 720.0366173 710.3956504 531.266292 738.4580444 494.5974768 313.4378349 343.9754799 580.0433881 11.96741 10.5753 9.325536 8.070276 10.1883 7.788868 1.738351 7.017758 Fructose 6-phosphate 637.3412369 954.1731806 711.8655688 845.1097748 966.950534 816.1468345 434.1352601 1022.442046 8.227799 8.410582 7.960967 8.818417 11.85272 7.158347 6.516007 7.994619 Fumarate 821.2833304 1368.799991 787.3312372 1138.459857 870.2120517 644.1781779 631.8677174 1550.089025 9.514432 10.66215 8.278565 8.303769 10.71261 10.22438 10.91763 11.97207 Gamma-aminobutyric acid (GABA) 1425.287329 1434.974866 1329.68457 1307.13006 790.0039627 282.5171923 632.7776101 910.2947309 11.37529 10.31226 9.79789 10.15185 10.36769 9.952018 7.210294 7.885793 Glucose 47.90894451 39.42799313 47.52216069 47.53407617 31.4981631 23.42285525 13.25509874 25.65117952 7.067433 7.166603 7.696554 9.295451 8.612258 7.033077 1.340387 10.43339 Glucose 6-phosphate 383.5222164 713.7589236 754.482282 474.1500868 864.4826291 798.7648448 328.3410901 619.209612 7.226929 9.323584 6.185056 11.13002 6.864862 2.866965 2.341718 9.432521 Glutamate 1411.252772 1488.983791 1498.200535 1573.611835 802.2472974 287.4166891 712.8598286 1140.667129 8.824052 7.403744 10.37276 12.07159 8.166544 7.81653 8.215011 8.370833 Glutamine 546.3740303 529.6381081 260.9859281 557.5445341 408.2200124 113.2087289 192.4520352 354.7405085 13.2497 10.8615 13.93886 8.887383 9.864411 7.494747 8.873678 8.886056 Glycerate 1100.680942 847.3454909 864.9463077 916.5378927 1354.28071 1469.920702 1385.05407 1019.366115 6.480488 8.354387 5.638759 7.900047 10.19857 9.139123 12.76004 10.421 Glycerol 1688.513554 817.2552025 1298.385291 775.1769475 2100.828065 546.8637806 2190.324048 1173.263626 8.176156 8.446196 7.786582 7.594175 9.119924 9.106936 11.09258 11.28706 Glycerol-3-Phosphate 1708.300754 1553.206136 1857.100744 1869.11211 958.1124144 549.8319064 1040.83211 1229.99599 0 0 0 0 0 0 0 0 Glycine 1193.054319 1307.407018 1015.603598 1196.022883 645.5082699 301.5647952 543.6427196 788.0795743 12.06101 10.51898 9.993424 10.22588 9.727662 8.880129 6.805151 8.053731 Guanosine 727.8356724 584.1960763 533.1804339 472.9729541 1329.464441 1960.392599 916.2657532 1026.16146 7.540728 8.141438 5.119951 6.465273 24.91735 25.49687 10.64217 5.001552 Heptadecanoic acid 931.5331933 928.9014034 916.4422244 946.1357856 1237.183373 2681.834904 1129.075441 1292.099517 8.557395 9.324406 8.327852 7.79586 8.42353 9.543428 10.63336 11.1063 Histidine 269.3736602 273.3677433 187.374379 253.5033729 191.2613751 53.34548795 177.2201616 133.6504055 8.007792 6.750795 11.35065 12.72188 8.416846 8.413642 8.808162 7.2699 Homocysteine 588.3066646 1251.372069 1409.068578 761.7182544 1180.294725 751.3439861 605.0474904 1959.022397 8.701555 13.52732 9.243168 7.797877 10.60181 9.759052 5.483325 6.165556 Homoserine 777.5168887 935.3157176 1243.087962 956.5693892 596.9421804 193.4134474 371.4061295 530.0644333 0 0 0 0 0 0 0 0 Hypotaurine 1595.739129 1373.770813 1411.182272 1712.51936 420.0952357 266.4897262 672.8705185 217.7496511 13.56735 5.682106 9.719052 13.43021 6.047879 9.562553 8.461349 7.730005 Hypoxanthine 884.5390492 768.9322488 1013.432383 421.2133761 1269.157431 553.5260758 2122.44005 1383.070324 3.889069 2.838965 6.206279 3.459827 10.08027 18.31951 27.9784 14.82807 Indoleacetic acid 295.6207579 250.9345812 388.8410083 206.5381893 201.9670812 535.7767298 196.3619348 283.0838407 0 0 0 0 0 0 0 0 Indoleacrylic acid 533.6716406 374.8655336 313.4631471 823.6494907 586.1247877 916.8013612 310.8219897 903.2479103 11.36716 9.027263 8.519479 10.36885 10.6409 11.05612 9.027519 7.755368 Indolepropionic acid 1006.48005 667.380363 702.2623048 365.188178 1244.426257 1015.263863 1710.3513 383.0393707 10.92388 10.43603 9.411631 11.06625 10.55045 9.614887 7.783535 9.395517 Inosine 888.9656679 615.778636 511.5555431 494.4661337 1135.647654 1487.833125 925.8329639 793.1413943 0 0 0 0 0 0 0 0 Inotisol 1192.743678 1257.595002 799.2024673 1381.599329 762.559098 417.5725128 613.8769948 1075.075827 10.49078 9.82676 9.274271 9.918362 9.881066 8.91642 7.632084 8.782177 Isocitrate 999.4067413 988.817269 1069.726881 1013.479162 1207.469198 500.6196434 1028.377705 1196.022101 9.369981 9.062369 9.116358 14.21462 7.454786 5.955799 5.700116 7.510109 Isoleucine 550.6959106 465.7747116 563.9760067 519.6031656 536.8146492 225.137138 476.5055423 546.4175348 9.429435 8.176063 10.54937 11.74125 9.903716 8.813871 10.26373 9.339724 Kynurenine 904.0788959 796.1158476 1262.323626 926.7139991 1480.625957 2901.870708 1485.956787 1419.398467 10.6101 15.33652 14.0754 12.66733 14.58278 13.2167 8.68961 9.881393 Lactate 1020.121096 1030.185495 1070.770872 1060.825217 960.6267082 506.019447 1073.340085 1398.711055 7.547124 6.716549 9.417302 6.543424 9.74219 10.37005 22.86815 10.72613 Lauric acid 657.7371798 454.8445537 744.3741033 362.5914875 934.5409239 52.33643622 807.7232709 813.6184596 8.731297 9.043136 8.498956 9.167393 8.594927 9.428052 10.28711 8.364819 Leucine 567.7927787 501.6221598 588.9547288 545.531988 529.8801165 239.3238039 477.4370102 551.3089137 9.618241 8.269243 10.57403 11.52295 10.11941 8.478221 10.4775 9.708805 Linoleate 925.0128926 1023.156602 934.8735285 931.2301708 1262.123886 2879.000921 1087.078717 1401.695763 15.97822 14.05811 12.69029 20.30648 12.20817 15.96504 9.290987 11.80472 Lysine 321.5569588 259.0363313 337.4902454 338.6731717 409.4440276 139.9871268 351.4453093 425.0542718 7.902752 8.990345 8.700625 9.529037 9.91968 11.8875 11.26532 8.301111 Malate 1184.109719 1211.78628 1266.250287 1046.04445 1163.039328 496.2963151 1163.144899 1059.454809 10.73931 10.49399 7.559216 8.783492 11.24727 11.49285 7.456085 8.427181 Malonate 1127.225978 1212.972309 1085.757177 1002.197418 2327.317964 3886.394788 1922.835738 1174.286912 7.887549 7.506803 6.776187 5.29536 7.968708 6.630786 12.02114 12.65847 Mandelic acid 25.64812486 81.69713421 32.69131423 20.23090559 34.64199541 79.48341306 85.81139107 46.29777182 0 0 0 0 0 0 0 0 Mannose 272.6394221 259.9131757 160.6828468 258.5323145 211.3858834 90.38286974 100.277986 196.4403462 9.67534 8.932227 9.167406 12.28986 9.844354 8.579125 2.252964 7.572011 Methionine 607.2171922 562.3890775 601.125053 624.0163326 415.1508019 138.4995444 427.4791848 386.8825619 10.39769 7.228345 11.9252 11.74168 5.930234 7.168141 7.100712 7.300974 Methylmalonate 509.2089317 480.6507583 540.6405615 469.2327462 491.9505447 256.687235 457.6820694 539.5800592 8.90697 7.897927 10.06246 10.88615 9.503484 8.763721 10.00341 8.627646 Myristic acid 720.7790516 898.8565105 899.8482432 778.078493 908.6789353 1379.226163 1001.999918 1220.448793 9.072607 10.5333 9.164813 8.510015 9.459715 10.12069 11.39206 10.64427 N-Acetylaspartate 1514.205751 1724.541468 1680.913873 1470.970738 968.713816 490.7899289 964.0258151 1269.100316 9.165376 9.041937 10.10043 9.972943 8.664161 7.812341 6.488353 5.654114 N-acetylglutamate 1599.03077 1811.633083 2084.798225 1737.00169 1014.41873 461.4925161 1070.473108 1408.258744 8.352368 8.912574 9.064152 12.16159 8.270371 10.05016 5.716949 4.917986 N-Acetylserine 1075.838637 1140.921448 1125.572822 1198.095508 781.0276901 552.4288221 549.4990992 796.795448 9.006799 9.630247 21.05099 7.187759 4.897686 5.883068 3.50344 1.888933 N-Acetyltyrosine 1210.959458 1325.140334 1009.543471 1600.534929 1271.996198 593.9705654 961.9475244 1481.616887 10.6021 9.659334 8.274648 8.048824 10.4843 9.513204 7.327203 9.414589 Nicotinuric acid 733.7407138 760.8737612 363.998715 788.0953158 554.538286 351.805162 314.4491667 660.881482 0 0 0 0 0 0 0 0 Nonanoic acid 519.7512286 631.7456636 541.2966338 488.2150721 597.2918628 561.2245056 823.8792776 589.3364081 8.463927 7.946285 8.451019 9.301067 8.249296 9.811617 11.86349 8.677564 O-Phosphoethanolamine 1520.10933 1353.143489 1618.922299 1225.693533 1345.985552 1236.489244 1201.896533 1345.468672 9.785647 7.982148 8.139183 10.39148 10.04243 11.57492 9.046269 9.124255 Oleic acid 971.9704985 1014.457214 962.2265981 926.8330934 1358.109029 2842.625707 1069.686278 1393.134257 9.108065 10.41393 8.991105 8.528782 9.452623 9.906666 11.17927 10.99354 Ornithine 1118.972298 839.7849152 955.6879309 963.8275015 1000.385091 513.6326205 1859.186287 1002.911951 9.838151 12.18606 6.860553 8.13236 9.798564 10.86025 9.911092 8.76229 Orotate 1061.534341 1278.970974 1213.279885 1489.493339 963.790111 1180.370004 557.1224702 1487.998613 12.87575 7.34771 12.40445 12.63443 7.593311 11.90115 12.67531 7.32295 Palmitate 562.5447569 569.6183343 474.6145751 403.9656071 699.309659 915.4768396 643.6475386 525.0672443 8.47102 10.83982 8.428053 7.939454 9.042542 10.096 11.25279 12.33059 Pantothenic acid 317.1657402 466.9352646 230.7238178 332.7236693 254.3700999 77.04498025 138.3078078 275.3854838 11.1578 9.745111 9.384109 11.05931 10.3029 9.95981 3.748048 6.711523 Pentadecanoic acid 46.55968948 38.62697266 47.94142878 46.65049405 32.8789179 24.44239641 12.20994846 26.07422647 8.527784 9.839557 8.645389 8.749108 10.32561 9.615291 10.53466 10.30723 Phenylalanine 553.4019436 502.4353871 590.9616641 562.3418807 452.0303164 194.6649178 407.1278172 501.4379982 9.244878 8.234209 11.0525 11.02485 8.241047 8.41038 8.826904 7.400772 Phosphoenolpyruvate 1064.055808 992.3013493 1191.075819 980.9543208 1036.745887 1335.947546 747.8276986 936.6620374 6.440767 10.58024 8.916432 10.5262 4.938872 9.719103 13.03844 12.40073 Proline 1717.245845 1898.292553 1805.147746 1697.299602 1002.347006 434.6321141 919.2289935 1271.493546 12.73853 11.86294 8.606622 8.781296 11.81647 10.16511 6.028319 6.19399 Pterin 736.4430496 790.3453215 3491.158419 773.3927872 911.5918416 1200.335953 2147.78741 919.4311745 10.21777 9.008574 7.550535 8.764443 9.605429 8.351678 1.434106 5.560097 Pyridoxal (PL) 764.0661066 722.7557244 399.1557551 837.5228778 546.7040508 411.3000606 343.4299452 613.7887662 0 0 0 0 0 0 0 0 Pyridoxine (PN) 82.81960058 70.55116047 87.04402131 73.05207914 59.590732 39.69989629 39.88991893 50.95894562 0 0 0 0 0 0 0 0 Pyruvate 2242.698624 878.1856145 340.7149684 2269.767074 424.4981002 487.1401424 1546.794037 416.9264572 12.46955 8.960097 9.332442 10.20293 12.17795 8.934525 13.76057 8.042816 Ribose 510.9216572 741.1557516 594.9736743 671.0139465 1736.344805 1697.94782 1727.467483 2121.812253 9.334553 6.820033 8.072153 4.864015 13.70503 8.264829 7.5908 8.734818 Ribose 5-phosphate 1036.490486 768.2898272 861.7281487 851.352449 1624.637025 1016.248282 1506.281315 1341.242226 9.803635 8.564629 8.084312 10.98229 8.713483 9.800949 7.253066 9.979746 Serine 995.0987255 885.3254389 848.184442 897.2365523 681.2685999 244.0442916 647.0586468 687.4105179 11.25689 9.9817 12.46068 12.72195 8.148867 7.035286 7.564763 9.175425 Stearate 729.0716854 804.6645203 735.3000576 632.8983372 1136.142739 2076.825032 1037.906315 1008.716598 7.973031 10.13675 7.910353 6.858097 8.073225 9.71069 11.04714 11.64686 Succinate 1123.475116 1206.041894 1063.934264 1103.361818 805.6320878 398.80228 703.5869347 949.033342 7.814545 8.525353 8.136823 7.112744 9.130159 8.762607 12.9189 14.50226 Taurine 1216.363732 1170.943782 1134.658931 1117.555147 1435.058585 3092.023436 1358.838692 1262.791951 0 0 0 0 0 0 0 0 Threonine 884.9516938 786.3337321 795.9222965 797.0056453 594.0167649 215.5390568 465.8688881 605.4776713 10.46208 9.088593 11.75328 11.81408 7.964396 7.372609 7.889528 8.14577 Thymine 1464.010084 1021.299471 875.5496621 827.5406435 1483.858366 2107.433875 1256.699773 805.9103731 12.18606 11.49884 40.2866 8.603724 10.59146 15.64411 20.32622 17.74459 Tridecanoic acid 1108.548049 1006.669172 1205.909436 1074.699986 777.9030256 641.6667781 590.6090964 713.426478 10.84561 10.33184 8.973635 11.04427 10.704 10.97142 9.356395 8.345254 Tryptamine 1431.202887 1537.975427 1377.643874 1669.135414 903.942234 595.5245986 750.3902221 1288.452459 13.58177 10.75345 10.77238 12.07484 11.46982 12.31652 7.594346 8.61006 Tryptophan 598.9216509 569.2317908 629.7158961 643.7974207 490.9710434 310.3237114 471.5336362 552.1296145 9.620983 7.933041 10.54502 11.58473 9.399718 8.797734 9.209985 8.582296 Tryptophol 59.84689945 49.75595665 49.27169757 57.37878277 39.49005732 24.81300704 15.67441081 32.81002724 0 0 0 0 0 0 0 0 Tyrosine 432.4111575 398.7794112 470.6743495 467.4894236 358.5160473 165.4389793 313.5119209 398.080877 9.587333 8.232649 10.81731 12.0896 8.995718 8.649154 8.433666 8.106684 Undecanoic acid 1156.580219 1335.381977 926.2471358 790.7648916 1342.210062 993.4579364 1598.167878 1174.584081 8.234943 10.36979 9.026996 9.851804 8.977696 9.392994 9.387704 7.594174 Uracil 1015.052514 963.4035357 969.0175351 896.3643343 1513.550467 2406.977188 1472.019756 1298.248617 7.858995 8.249128 8.767167 6.406807 7.693943 9.36266 15.68867 12.75323 Urea 1446.055651 928.6690801 1076.981123 916.530735 1597.05286 1141.182519 4239.823427 1223.701513 0 0 0 0 0 0 0 0 Valine 500.7576875 442.1876079 513.0203303 475.7669505 501.9341698 219.2147377 434.3766899 523.5578014 9.111428 8.069664 10.24588 11.03851 9.761299 9.140318 10.00062 8.748509 Xylose 225.8172718 237.158983 235.3169024 120.2925748 154.8333436 256.6335295 136.2024849 173.9012165 0 0 0 0 0 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Standardized name Formula Exact mass Super class Main class Sub class Pubchem CID CHEBI_ID HMDB_ID LM_ID KEGG_ID INCHI_KEY REFMET_ID 2-Hydroxybutyrate 2-Hydroxybutyric acid C4H8O3 104.0473 Fatty Acyls Fatty acids Hydroxy FA 11266 1148 HMDB0000008 LMFA01050004 C05984 AFENDNXGAFYKQO-UHFFFAOYSA-N RM0153654 2-Hydroxyglutarate 2-Hydroxyglutaric acid C5H8O5 148.0372 Fatty Acyls Fatty acids Dicarboxylic acids 43 17084 HMDB0059655 LMFA01050483 C02630 HWXBTNAVRSUOJR-UHFFFAOYSA-N RM0153554 3-Hydroxypropionate - - - - - - - - 3-Hydroxypyruvate Hydroxypyruvic acid C3H4O4 104.011 Fatty Acyls Fatty acids Hydroxy FA 964 30841 HMDB0001352 C00168 HHDDCCUIIUWNGJ-UHFFFAOYSA-N RM0139953 3-Phosphoglycerate 3-Phosphoglyceric acid C3H7O7P 185.9929 Organic acids Short-chain acids Short-chain acids 439183 17794 HMDB0060180 C00197 OSJPPGNTCRNQQC-UWTATZPHSA-N RM0136842 6-Phosphogluconate 6-Phosphogluconic acid C6H13O10P 276.0246 Carbohydrates Monosaccharides Hexose phosphates 91493 48928 HMDB0001316 C00345 BIRSGZKFKXLSJQ-SQOUGZDYSA-N RM0155882 Aconitate trans-Aconitic acid C6H6O6 174.0164 Organic acids Carboxylic acids Tricarboxylic acids 444212 32806 HMDB0000958 C02341 GTZCVFVGUGFEME-HNQUOIGGSA-N RM0118176 Adenine Adenine C5H5N5 135.0545 Nucleic acids Purines Aminopurines 190 16708 HMDB0000034 C00147 GFFGJBXGBJISGV-UHFFFAOYSA-N RM0049281 Adenosine Adenosine C10H13N5O4 267.0968 Nucleic acids Purines Purine ribonucleosides 60961 16335 HMDB0000050 C00212 OIRDTQYFTABQOQ-KQYNXXCUSA-N RM0135870 Adonitol Adonitol C5H12O5 152.0685 Carbohydrates Monosaccharides Sugar alcohols 827 HEBKCHPVOIAQTA-UHFFFAOYSA-N RM0199732 Alanine Alanine C3H7NO2 89.0477 Organic acids Amino acids and peptides Amino acids 5950 16977 HMDB0000161 C00041 QNAYBMKLOCPYGJ-REOHCLBHSA-N RM0135898 alpha-Keto-beta-Methylvalerate (KMV) 3-Methyl-2-oxovaleric acid C6H10O3 130.063 Organic acids Keto acids Short-chain keto acids 47 35932 HMDB0000491 C06008 JVQYSWDUAOAHFM-UHFFFAOYSA-N RM0118344 alpha-Ketoglutarate 2-Oxoglutaric acid C5H6O5 146.0215 Organic acids TCA acids TCA acids 51 30915 HMDB0000208 C00026 KPGXRSRHYNQIFN-UHFFFAOYSA-N RM0135911 alpha-Ketoisocaproate (KIC) Ketoleucine C6H10O3 130.063 Organic acids Keto acids Short-chain keto acids 70 48430 HMDB0000695 C00233 BKAJNAXTPSGJCU-UHFFFAOYSA-N RM0135977 Aminoadipate Aminoadipic acid C6H11NO4 161.0688 Organic acids Amino acids and peptides Amino acids RM0049220 Anthranilic acid 2-Aminobenzoic acid C7H7NO2 137.0477 Benzenoids Benzenes Aminobenzoic acids 227 30754 HMDB0001123 C00108 RWZYAGGXGHYGMB-UHFFFAOYSA-N RM0013238 Arachidic acid (Eicosanoic acid) Arachidic acid C20H40O2 312.3028 Fatty Acyls Fatty acids Saturated FA 10467 28822 HMDB0002212 LMFA01010020 C06425 VKOBVWXKNCXXDE-UHFFFAOYSA-N RM0137828 Arachidonate Arachidonic acid C20H32O2 304.2402 Fatty Acyls Fatty acids Unsaturated FA 444899 15843 HMDB0001043 LMFA01030001 C00219 YZXBAPSDXZZRGB-DOFZRALJSA-N RM0153612 Asparagine Asparagine C4H8N2O3 132.0535 Organic acids Amino acids and peptides Amino acids 6267 17196 HMDB0000168 C00152 DCXYFEDJOCDNAF-REOHCLBHSA-N RM0135724 Aspartate Aspartic acid C4H7NO4 133.0375 Organic acids Amino acids and peptides Amino acids 5960 17053 HMDB0000191 C00049 CKLJMWTZIZZHCS-REOHCLBHSA-N RM0135905 beta-Alanine beta-Alanine C3H7NO2 89.0477 Organic acids Amino acids and peptides Amino acids 239 16958 HMDB0000056 C00099 UCMIRNVEIXFBKS-UHFFFAOYSA-N RM0021629 beta-Hydroxy beta-Methylbutyric acid (HMB) 3-Hydroxyisovaleric acid C5H10O3 118.063 Fatty Acyls Fatty acids Hydroxy FA 69362 37084 HMDB0000754 LMFA01050396 AXFYFNCPONWUHW-UHFFFAOYSA-N RM0152879 beta-Hydroxybutyrate (3-Hydroxybutyrate) 3-Hydroxybutyric acid C4H8O3 104.0473 Fatty Acyls Fatty acids Hydroxy FA 441 20067 HMDB0000357 LMFA01050005 C01089 WHBMMWSBFZVSSR-UHFFFAOYSA-N RM0153056 Cadaverine Cadaverine C5H14N2 102.1157 Organic nitrogen compounds Amines Amines 273 18127 HMDB0002322 C01672 VHRGRCVQAFMJIZ-UHFFFAOYSA-N RM0150157 Cholesterol Cholesterol C27H46O 386.3549 Sterol Lipids Sterols Cholesterols 5997 16113 HMDB0000067 LMST01010001 C00187 HVYWMOMLDIMFJA-DPAQBDIFSA-N RM0135639 Citrate Citric acid C6H8O7 192.027 Organic acids TCA acids TCA acids 311 30769 HMDB0000094 C00158 KRKNYBCHXYNGOX-UHFFFAOYSA-N RM0135884 Citrulline Citrulline C6H13N3O3 175.0957 Organic acids Amino acids and peptides Amino acids 9750 16349 HMDB0000904 C00327 RHGKLRLOHDJJDR-BYPYZUCNSA-N RM0136022 Creatinine Creatinine C4H7N3O 113.0589 Organoheterocyclic compounds Azoles Imidazolines 137319715 16737 HMDB0000562 C00791 DDRJAANPRJIHGJ-UHFFFAOYSA-N RM0028430 Cysteine Cysteine C3H7NO2S 121.0198 Organic acids Amino acids and peptides Amino acids 5862 35235 HMDB0000574 C00097 XUJNEKJLAYXESH-REOHCLBHSA-N RM0129784 Cytosine Cytosine C4H5N3O 111.0433 Nucleic acids Pyrimidines Pyrimidones 597 16040 HMDB0000630 C00380 OPTASPLRGRRNAP-UHFFFAOYSA-N RM0050550 Dihydroxyacetone phosphate (DHAP) Dihydroxyacetone phosphate C3H7O6P 169.998 Organic acids Short-chain acids Short-chain acids 668 16108 HMDB0001473 C00111 GNGACRATGGDKBX-UHFFFAOYSA-N RM0115777 Dihydroxyphenylalanine (DOPA) DOPA C9H11NO4 197.0688 Organic acids Amino acids and peptides Amino acids 6047 15765 HMDB0000181 C00355 WTDRDQBEARUVNC-LURJTMIESA-N RM0138924 Erythrose Erythrose C4H8O4 120.0423 Carbohydrates Monosaccharides Tetroses 94176 27904 HMDB0002649 C01796 YTBSYETUWUMLBZ-IUYQGCFVSA-N RM0171550 Fructose Fructose C6H12O6 180.0634 Carbohydrates Monosaccharides Hexoses 2723872 37714 HMDB0062538 C00095 LKDRXBCSQODPBY-VRPWFDPXSA-N RM0136734 Fructose 6-phosphate Fructose 6-phosphate C6H13O9P 260.0297 Carbohydrates Monosaccharides Hexose phosphates 440641 16084 HMDB0003971 C00085 BGWGXPAPYGQALX-ARQDHWQXSA-N RM0030190 Fumarate Fumaric acid C4H4O4 116.011 Organic acids TCA acids TCA acids 444972 18012 HMDB0000134 C00122 VZCYOOQTPOCHFL-OWOJBTEDSA-N RM0135891 Gamma-aminobutyric acid (GABA) gamma-Aminobutyric acid C4H9NO2 103.0633 Fatty Acyls Fatty acids Amino FA 119 16865 HMDB0000112 LMFA01100039 C00334 BTCSSZJGUNDROE-UHFFFAOYSA-N RM0153263 Glucose Glucose C6H12O6 180.0634 Carbohydrates Monosaccharides Hexoses 5793 4167 HMDB0304632 C00031 WQZGKKKJIJFFOK-GASJEMHNSA-N RM0135901 Glucose 6-phosphate Glucose 6-phosphate C6H13O9P 260.0297 Carbohydrates Monosaccharides Hexose phosphates 5958 4170 HMDB0001401 C00092 NBSCHQHZLSJFNQ-GASJEMHNSA-N RM0136106 Glutamate Glutamic acid C5H9NO4 147.0532 Organic acids Amino acids and peptides Amino acids 33032 16015 HMDB0000148 C00025 WHUUTDBJXJRKMK-VKHMYHEASA-N RM0135893 Glutamine Glutamine C5H10N2O3 146.0691 Organic acids Amino acids and peptides Amino acids 5961 18050 HMDB0000641 C00064 ZDXPYRJPNDTMRX-VKHMYHEASA-N RM0012560 Glycerate Glyceric acid C3H6O4 106.0266 Carbohydrates Monosaccharides Sugar acids 439194 32398 HMDB0000139 C00258 RBNPOMFGQQGHHO-UWTATZPHSA-N RM0135902 Glycerol Glycerol C3H8O3 92.0473 Organic oxygen compounds Alcohols and polyols 1,2-diols 753 17754 HMDB0000131 C00116 PEDCQBHIVMGVHV-UHFFFAOYSA-N RM0135887 Glycerol-3-Phosphate sn-Glycero-3-phosphate C3H9O6P 172.0137 Organic acids Organic phosphoric acids Organic phosphoric acids 439162 15978 HMDB0000126 C00093 AWUCVROLDVIAJX-GSVOUGTGSA-N RM0160118 Glycine Glycine C2H5NO2 75.032 Organic acids Amino acids and peptides Amino acids 750 15428 HMDB0000123 C00037 DHMQDGOQFOQNFH-UHFFFAOYSA-N RM0135888 Guanosine Guanosine C10H13N5O5 283.0917 Nucleic acids Purines Purine ribonucleosides 135398635 16750 HMDB0000133 C00387 NYHBQMYGNKIUIF-UUOKFMHZSA-N RM0156423 Heptadecanoic acid Margaric acid C17H34O2 270.2559 Fatty Acyls Fatty acids Saturated FA 10465 32365 HMDB0002259 LMFA01010017 KEMQGTRYUADPNZ-UHFFFAOYSA-N RM0149933 Histidine Histidine C6H9N3O2 155.0695 Organic acids Amino acids and peptides Amino acids 6274 15971 HMDB0000177 C00135 HNDVDQJCIGZPNO-YFKPBYRVSA-N RM0129894 Homocysteine Homocysteine C4H9NO2S 135.0354 Organic acids Amino acids and peptides Amino acids 91552 17588 HMDB0000742 C00155 FFFHZYDWPBMWHY-VKHMYHEASA-N RM0136837 Homoserine Homoserine C4H9NO3 119.0582 Organic acids Amino acids and peptides Amino acids 12647 15699 HMDB0000719 C00263 UKAUYVFTDYCKQA-VKHMYHEASA-N RM0135982 Hypotaurine Hypotaurine C2H7NO2S 109.0198 Organic acids Sulfinic acids Sulfinic acids 107812 16668 HMDB0000965 C00519 VVIUBCNYACGLLV-UHFFFAOYSA-N RM0136027 Hypoxanthine Hypoxanthine C5H4N4O 136.0385 Nucleic acids Purines Hypoxanthines 135398638 17368 HMDB0000157 C00262 FDGQSTZJBFJUBT-UHFFFAOYSA-N RM0135895 Indoleacetic acid Indoleacetic acid C10H9NO2 175.0633 Alkaloids Tryptophan alkaloids Indoleacetic acids 802 16411 HMDB0000197 C00954 SEOVTRFCIGRIMH-UHFFFAOYSA-N RM0135909 Indoleacrylic acid Indoleacrylic acid C11H9NO2 187.0633 Alkaloids Tryptophan alkaloids Simple indole alkaloids 15030923 90333 HMDB0000734 C21283 SXOUIMVOMIGLHO-AATRIKPKSA-N RM0135983 Indolepropionic acid Indolepropionic acid C11H11NO2 189.079 Alkaloids Tryptophan alkaloids Indolecarboxylic acids RM0004886 Inosine Inosine C10H12N4O5 268.0808 Nucleic acids Purines Purine ribonucleosides 135398641 17596 HMDB0000195 C00294 UGQMRVRMYYASKQ-KQYNXXCUSA-N RM0135908 Inotisol - - - - - - - - Isocitrate Isocitric acid C6H8O7 192.027 Organic acids TCA acids TCA acids 5318532 151 HMDB0001874 C00311 ODBLHEXUDAPZAU-ZAFYKAAXSA-N RM0050098 Isoleucine Isoleucine C6H13NO2 131.0946 Organic acids Amino acids and peptides Amino acids 6306 17191 HMDB0000172 LMFA01100047 C00407 AGPKZVBTJJNPAG-WHFBIAKZSA-N RM0134975 Kynurenine Kynurenine C10H12N2O3 208.0848 Organic acids Amino acids and peptides Amino acids 161166 16946 HMDB0000684 C00328 YGPSJZOEDVAXAB-QMMMGPOBSA-N RM0132226 Lactate Lactic acid C3H6O3 90.0317 Organic acids Short-chain acids Short-chain acids 107689 422 HMDB0000190 C00186 JVTAAEKCZFNVCJ-REOHCLBHSA-N RM0135904 Lauric acid Lauric acid C12H24O2 200.1776 Fatty Acyls Fatty acids Saturated FA 3893 30805 HMDB0000638 LMFA01010012 C02679 POULHZVOKOAJMA-UHFFFAOYSA-N RM0149943 Leucine Leucine C6H13NO2 131.0946 Organic acids Amino acids and peptides Amino acids 6106 15603 HMDB0000687 C00123 ROHFNLRQFUQHCH-YFKPBYRVSA-N RM0136379 Linoleate Linoleic acid C18H32O2 280.2402 Fatty Acyls Fatty acids Unsaturated FA 5280450 17351 HMDB0000673 LMFA01030120 C01595 OYHQOLUKZRVURQ-HZJYTTRNSA-N RM0149976 Lysine Lysine C6H14N2O2 146.1055 Organic acids Amino acids and peptides Amino acids 5962 18019 HMDB0000182 C00047 KDXKERNSBIXSRK-YFKPBYRVSA-N RM0135903 Malate Malic acid C4H6O5 134.0215 Organic acids TCA acids TCA acids 222656 30797 HMDB0000156 C00149 BJEPYKJPYRNKOW-REOHCLBHSA-N RM0135894 Malonate Malonic acid C3H4O4 104.011 Fatty Acyls Fatty acids Dicarboxylic acids 867 30794 HMDB0000691 LMFA01170041 C00383 OFOBLEOULBTSOW-UHFFFAOYSA-N RM0153291 Mandelic acid Mandelic acid C8H8O3 152.0473 Organic acids Phenylpropanoids Cinnamic acids 439616 32800 HMDB0000703 C01984 IWYDHOAUDWTVEP-ZETCQYMHSA-N RM0013328 Mannose Mannose C6H12O6 180.0634 Carbohydrates Monosaccharides Hexoses 18950 4208 HMDB0000169 C00159 WQZGKKKJIJFFOK-QTVWNMPRSA-N RM0135630 Methionine Methionine C5H11NO2S 149.0511 Organic acids Amino acids and peptides Amino acids 6137 16643 HMDB0000696 C00073 FFEARJCKVFRZRR-BYPYZUCNSA-N RM0161726 Methylmalonate Methylmalonic acid C4H6O4 118.0266 Fatty Acyls Fatty acids Dicarboxylic acids 487 30860 HMDB0000202 LMFA01170118 C02170 ZIYVHBGGAOATLY-UHFFFAOYSA-N RM0152460 Myristic acid Myristic acid C14H28O2 228.2089 Fatty Acyls Fatty acids Saturated FA 11005 28875 HMDB0000806 LMFA01010014 C06424 TUNFSRHWOTWDNC-UHFFFAOYSA-N RM0153483 N-Acetylaspartate N-Acetylaspartic acid C6H9NO5 175.0481 Organic acids Amino acids and peptides Amino acids 65065 21547 HMDB0000812 C01042 OTCCIMWXFLJLIA-BYPYZUCNSA-N RM0136005 N-acetylglutamate N-Acetylglutamic acid C7H11NO5 189.0637 Organic acids Amino acids and peptides Amino acids 70914 17533 HMDB0001138 C00624 RFMMMVDNIPUKGG-YFKPBYRVSA-N RM0136738 N-Acetylserine N-Acetylserine C5H9NO4 147.0532 Organic acids Amino acids and peptides Amino acids 65249 45441 HMDB0002931 JJIHLJJYMXLCOY-BYPYZUCNSA-N RM0128505 N-Acetyltyrosine N-Acetyltyrosine C11H13NO4 223.0845 Organic acids Amino acids and peptides Amino acids 68310 21563 HMDB0000866 C01657 CAHKINHBCWCHCF-JTQLQIEISA-N RM0136012 Nicotinuric acid Nicotinuric acid C8H8N2O3 180.0535 Alkaloids Pyridine alkaloids Nicotinic acid alkaloids 68499 7563 HMDB0003269 C05380 ZBSGKPYXQINNGF-UHFFFAOYSA-N RM0162074 Nonanoic acid Pelargonic acid C9H18O2 158.1307 Fatty Acyls Fatty acids Saturated FA 8158 29019 HMDB0000847 LMFA01010009 C01601 FBUKVWPVBMHYJY-UHFFFAOYSA-N RM0153439 O-Phosphoethanolamine Phosphoethanolamine C2H8NO4P 141.0191 Organic acids Phosphate esters Phosphoethanolamines 1015 17553 HMDB0000224 C00346 SUHOOTKUPISOBE-UHFFFAOYSA-N RM0060581 Oleic acid Oleic acid C18H34O2 282.2559 Fatty Acyls Fatty acids Unsaturated FA 445639 16196 HMDB0000207 LMFA01030002 C00712 ZQPPMHVWECSIRJ-KTKRTIGZSA-N RM0151650 Ornithine Ornithine C5H12N2O2 132.0899 Organic acids Amino acids and peptides Amino acids 6262 15729 HMDB0000214 C00077 AHLPHDHHMVZTML-BYPYZUCNSA-N RM0135912 Orotate Orotic acid C5H4N2O4 156.0171 Nucleic acids Pyrimidines Pyrimidine carboxylic acids 967 16742 HMDB0000226 C00295 PXQPEWDEAKTCGB-UHFFFAOYSA-N RM0033030 Palmitate Palmitic acid C16H32O2 256.2402 Fatty Acyls Fatty acids Saturated FA 985 15756 HMDB0000220 LMFA01010001 C00249 IPCSVZSSVZVIGE-UHFFFAOYSA-N RM0153571 Pantothenic acid Pantothenic acid C9H17NO5 219.1107 Organic acids Amino acids and peptides Amino acids 6613 46905 HMDB0000210 LMFA08020419 GHOKWGTUZJEAQD-ZETCQYMHSA-N RM0136730 Pentadecanoic acid Pentadecylic acid C15H30O2 242.2246 Fatty Acyls Fatty acids Saturated FA 13849 42504 HMDB0000826 LMFA01010015 C16537 WQEPLUUGTLDZJY-UHFFFAOYSA-N RM0153573 Phenylalanine Phenylalanine C9H11NO2 165.079 Organic acids Amino acids and peptides Amino acids 6140 17295 HMDB0000159 C00079 COLNVLDHVKWLRT-QMMMGPOBSA-N RM0135897 Phosphoenolpyruvate Phosphoenolpyruvic acid C3H5O6P 167.9824 Organic acids Short-chain acids Short-chain acids 1005 44897 HMDB0000263 C00074 DTBNBXWJWCWCIK-UHFFFAOYSA-N RM0060576 Proline Proline C5H9NO2 115.0633 Organic acids Amino acids and peptides Amino acids 145742 17203 HMDB0000162 C00148 ONIBWKKTOPOVIA-BYPYZUCNSA-N RM0135899 Pterin Pterin C6H5N5O 163.0494 Organoheterocyclic compounds Pterins Pterins 135398660 18265 HMDB0000802 C00715 HNXQXTQTPAJEJL-UHFFFAOYSA-N RM0136004 Pyridoxal (PL) - - - - - - - - Pyridoxine (PN) - - - - - - - - Pyruvate Pyruvic acid C3H4O3 88.016 Organic acids Short-chain acids Short-chain acids 1060 32816 HMDB0000243 LMFA01060077 C00022 LCTONWCANYUPML-UHFFFAOYSA-N RM0134967 Ribose Ribose C5H10O5 150.0528 Carbohydrates Monosaccharides Pentoses 5779 47013 HMDB0000283 C00121 HMFHBZSHGGEWLO-SOOFDHNKSA-N RM0006551 Ribose 5-phosphate Ribose 5-phosphate C5H11O8P 230.0192 Carbohydrates Monosaccharides Pentose phosphates 439167 52742 HMDB0001548 C00117 KTVPXOYAKDPRHY-SOOFDHNKSA-N RM0158596 Serine Serine C3H7NO3 105.0426 Organic acids Amino acids and peptides Amino acids 5951 17115 HMDB0000187 C00065 MTCFGRXMJLQNBG-REOHCLBHSA-N RM0032433 Stearate Stearic acid C18H36O2 284.2715 Fatty Acyls Fatty acids Saturated FA 5281 28842 HMDB0000827 LMFA01010018 C01530 QIQXTHQIDYTFRH-UHFFFAOYSA-N RM0153574 Succinate Succinic acid C4H6O4 118.0266 Organic acids TCA acids TCA acids 1110 15741 HMDB0000254 LMFA01170043 C00042 KDYFGRWQOYBRFD-UHFFFAOYSA-N RM0134982 Taurine Taurine C2H7NO3S 125.0147 Organic acids Sulfonic acids Sulfonic acids 1123 15891 HMDB0000251 C00245 XOAAWQZATWQOTB-UHFFFAOYSA-N RM0118223 Threonine Threonine C4H9NO3 119.0582 Organic acids Amino acids and peptides Amino acids 6288 16857 HMDB0000167 C00188 AYFVYJQAPQTCCC-GBXIJSLDSA-N RM0135900 Thymine Thymine C5H6N2O2 126.0429 Nucleic acids Pyrimidines Other pyrimidines 1135 17821 HMDB0000262 C00178 RWQNBRDOKXIBIV-UHFFFAOYSA-N RM0040235 Tridecanoic acid Tridecylic acid C13H26O2 214.1933 Fatty Acyls Fatty acids Saturated FA 12530 45919 HMDB0000910 LMFA01010013 C17076 SZHOJFHSIKHZHA-UHFFFAOYSA-N RM0149932 Tryptamine Tryptamine C10H12N2 160.1 Alkaloids Tryptophan alkaloids Tryptamines 1150 16765 HMDB0000303 C00398 APJYDQYYACXCRM-UHFFFAOYSA-N RM0049799 Tryptophan Tryptophan C11H12N2O2 204.0899 Organic acids Amino acids and peptides Amino acids 6305 16828 HMDB0000929 C00078 QIVBCDIJIAJPQS-VIFPVBQESA-N RM0136024 Tryptophol Tryptophanol C10H11NO 161.0841 Alkaloids Tryptophan alkaloids Simple indole alkaloids 10685 17890 HMDB0003447 C00955 MBBOMCVGYCRMEA-UHFFFAOYSA-N RM0161098 Tyrosine Tyrosine C9H11NO3 181.0739 Organic acids Amino acids and peptides Amino acids 6057 17895 HMDB0000158 C00082 OUYCCCASQSFEME-QMMMGPOBSA-N RM0135896 Undecanoic acid Undecylic acid C11H22O2 186.162 Fatty Acyls Fatty acids Saturated FA 8180 32368 HMDB0000947 LMFA01010011 C17715 ZDPHROOEEOARMN-UHFFFAOYSA-N RM0149927 Uracil Uracil C4H4N2O2 112.0273 Nucleic acids Pyrimidines Other pyrimidines 1174 17568 HMDB0000300 C00106 ISAKRJDGNUQOIC-UHFFFAOYSA-N RM0135934 Urea Urea CH4N2O 60.0324 Organic nitrogen compounds Organonitrogen compounds Ureas 1176 16199 HMDB0000294 C00086 XSQUKJJJFZCRTK-UHFFFAOYSA-N RM0117395 Valine Valine C5H11NO2 117.079 Organic acids Amino acids and peptides Amino acids 6287 16414 HMDB0000883 C00183 KZSNJWFQEVHDMF-BYPYZUCNSA-N RM0136018 Xylose Xylose C5H10O5 150.0528 Carbohydrates Monosaccharides Pentoses 135191 53455 HMDB0000098 C00181 SRBFZHDQGSBBOR-IOVATXLUSA-N RM0155911 METABOLITES_END #END