#METABOLOMICS WORKBENCH stringek_20150915_9129281_mwtab.txt DATATRACK_ID:379 STUDY_ID:ST000256 ANALYSIS_ID:AN000405
VERSION 1
CREATED_ON 01-03-2020
#PROJECT
PR:PROJECT_TITLE Signal Intensities Derived from Different NMR Probes and Parameters Contribute
PR:PROJECT_TITLE to Variations in Quantification of Metabolites
PR:PROJECT_TYPE Cross-center Quantitative NMR Urine Metabolomics Study
PR:PROJECT_SUMMARY We discovered that serious issues could arise that may complicate interpretation
PR:PROJECT_SUMMARY of metabolomic data when identical samples are analyzed at more than one NMR
PR:PROJECT_SUMMARY facility, or using slightly different NMR parameters on the same instrument.
PR:PROJECT_SUMMARY This is important because cross-center validation metabolomics studies are
PR:PROJECT_SUMMARY essential for the reliable application ofmetabolomics to clinical biomarker
PR:PROJECT_SUMMARY discovery. To test the reproducibility of quantified metabolite data at multiple
PR:PROJECT_SUMMARY sites, technical replicates of urine samples were assayed by 1D-1H-NMR at the
PR:PROJECT_SUMMARY University of Alberta and the University of Michigan. Urine samples were
PR:PROJECT_SUMMARY obtained from healthy controls under a standard operating procedure for
PR:PROJECT_SUMMARY collection and processing. Subsequent analysis using standard statistical
PR:PROJECT_SUMMARY techniques revealed that quantitative data across sites can be achieved, but
PR:PROJECT_SUMMARY also that previously unrecognized NMR parameter differences can dramatically and
PR:PROJECT_SUMMARY widely perturb results. We
present here a confirmed validation of NMR
PR:PROJECT_SUMMARY analysis at two sites, and report the range and magnitude that common NMR
PR:PROJECT_SUMMARY parameters involved in solvent suppression can have on quantitated metabolomics
PR:PROJECT_SUMMARY data. Specifically, saturation power levels greatly influenced peak height
PR:PROJECT_SUMMARY intensities in a frequency-dependent manner for a number of metabolites, which
PR:PROJECT_SUMMARY markedly impacted the quantification of metabolites. We also investigated other
PR:PROJECT_SUMMARY NMR parameters to determine their effects on further quantitative accuracy and
PR:PROJECT_SUMMARY precision. Collectively, these findings highlight the importance of and need for
PR:PROJECT_SUMMARY consistent use of NMR parameter settings within and across centers in order to
PR:PROJECT_SUMMARY generate reliable, reproducible quantified NMR metabolomics data. This study
PR:PROJECT_SUMMARY was published: PLoS One. 2014 Jan 21;9(1):e85732. doi:
PR:PROJECT_SUMMARY 10.1371/journal.pone.0085732. eCollection 2014.
PR:INSTITUTE University of Alberta
PR:DEPARTMENT Clinical Pharmacy and Bioinformatics and Computational medicine (UMich); and the
PR:DEPARTMENT Pulmonary Research Group and the Department of Chemistry (UAlberta)
PR:LABORATORY NMR Metabolomics Laboratory, University of Michigan
PR:LAST_NAME Stringer
PR:FIRST_NAME Kathleen
PR:ADDRESS College of Pharmacy, University of Michigan, 428 Church Street, Ann Arbor, MI
PR:ADDRESS 48109
PR:EMAIL stringek@umich.edu
PR:PHONE --
PR:FUNDING_SOURCE This work was supported by a grant from the Department of Computational Medicine
PR:FUNDING_SOURCE and Bioinformatics, Department of Medicine, University of Michigan; the
PR:FUNDING_SOURCE University of Michigan Claude D. Pepper Older Americans Independence Center (NIA
PR:FUNDING_SOURCE Grant AGA024824); and the National Center for Advancing Translational Sciences
PR:FUNDING_SOURCE of the National Institutes of Health under Award Number UL1TR000433-06. The
PR:FUNDING_SOURCE University of Torontos NMR 3 mm probe and spectrometer were provided by Canada
PR:FUNDING_SOURCE Foundation for Innovation grant #19119.
PR:DOI http://dx.doi.org/10.21228/M8HC70
#STUDY
ST:STUDY_TITLE Signal Intensities Derived from Different NMR Probes and Parameters Contribute
ST:STUDY_TITLE to Variations in Quantification of Metabolites
ST:STUDY_TYPE Single timepoint; healthy controls
ST:STUDY_SUMMARY Healthy volunteers
ST:INSTITUTE University of Michigan
ST:DEPARTMENT Clinical Pharmacy
ST:LABORATORY The NMR Metabolomics Laboratory (Stringer)
ST:LAST_NAME Stringer
ST:FIRST_NAME Kathleen
ST:ADDRESS University Michigan, 2900 Huron Parkway, Ann Arbor, MI 48105
ST:EMAIL stringek@umich.edu
ST:PHONE --
ST:SUBMIT_DATE 2015-09-18
ST:NUM_GROUPS N/A
ST:TOTAL_SUBJECTS 19
ST:STUDY_COMMENTS Data were also generated by the University of Alberta (UA)
#SUBJECT
SU:SUBJECT_TYPE Human
SU:SUBJECT_SPECIES Homo sapiens
SU:TAXONOMY_ID 9606
SU:AGE_OR_AGE_RANGE Mean (+SD): 54+8 years
SU:WEIGHT_OR_WEIGHT_RANGE Mean (+SD): 76+11 kg; BMI < 30
SU:GENDER males and females (see study design)
SU:HUMAN_RACE Caucasian (C) and African American (AA)
SU:HUMAN_MEDICATIONS None
SU:HUMAN_PRESCRIPTION_OTC None
SU:HUMAN_SMOKING_STATUS Non-smokers
SU:HUMAN_ALCOHOL_DRUG_USE None
SU:HUMAN_INCLUSION_CRITERIA Healthy, non-smoking, medication free adults
SU:SPECIES_GROUP Human
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS CCMB13 Urine13 Gender:F | Race:AA
SUBJECT_SAMPLE_FACTORS CCMB08 Urine8 Gender:F | Race:AA
SUBJECT_SAMPLE_FACTORS CCMB10 Urine10 Gender:F | Race:C
SUBJECT_SAMPLE_FACTORS CCMB16 Urine16 Gender:F | Race:C
SUBJECT_SAMPLE_FACTORS CCMB02 Urine2 Gender:F | Race:C
SUBJECT_SAMPLE_FACTORS CCMB20 Urine20 Gender:F | Race:C
SUBJECT_SAMPLE_FACTORS CCMB06 Urine6 Gender:F | Race:C
SUBJECT_SAMPLE_FACTORS CCMB07 Urine7 Gender:F | Race:C
SUBJECT_SAMPLE_FACTORS CCMB09 Urine9 Gender:F | Race:C
SUBJECT_SAMPLE_FACTORS CCMB01 Urine1 Gender:M | Race:C
SUBJECT_SAMPLE_FACTORS CCMB12 Urine12 Gender:M | Race:C
SUBJECT_SAMPLE_FACTORS CCMB14 Urine14 Gender:M | Race:C
SUBJECT_SAMPLE_FACTORS CCMB15 Urine15 Gender:M | Race:C
SUBJECT_SAMPLE_FACTORS CCMB17 Urine17 Gender:M | Race:C
SUBJECT_SAMPLE_FACTORS CCMB18 Urine18 Gender:M | Race:C
SUBJECT_SAMPLE_FACTORS CCMB19 Urine19 Gender:M | Race:C
SUBJECT_SAMPLE_FACTORS CCMB03 Urine3 Gender:M | Race:C
SUBJECT_SAMPLE_FACTORS CCMB04 Urine4 Gender:M | Race:C
SUBJECT_SAMPLE_FACTORS CCMB05 Urine5 Gender:M | Race:C
#COLLECTION
CO:COLLECTION_SUMMARY --
CO:COLLECTION_PROTOCOL_ID Clean catch urine collection
CO:COLLECTION_PROTOCOL_FILENAME SOP_for_urine_sample_collection
CO:SAMPLE_TYPE Urine
CO:COLLECTION_METHOD clean catch into NaN3 coated collection cups
CO:COLLECTION_LOCATION Michigan Clinical Research Unit
CO:COLLECTION_FREQUENCY 1
CO:COLLECTION_TIME Fasting, between 0830-0930
CO:VOLUMEORAMOUNT_COLLECTED 30-50ml
CO:STORAGE_CONDITIONS Initial 4C then -80C following processing
CO:COLLECTION_VIALS Urine collection cup
CO:COLLECTION_TUBE_TEMP RT
CO:ADDITIVES NaN3
#TREATMENT
TR:TREATMENT_SUMMARY No treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY --
SP:SAMPLEPREP_PROTOCOL_FILENAME SOP_for_urine_sample_processing
SP:PROCESSING_METHOD Centrifugation
SP:PROCESSING_STORAGE_CONDITIONS 4C
SP:EXTRACTION_METHOD N/A
SP:EXTRACT_CONCENTRATION_DILUTION N/A
SP:EXTRACT_ENRICHMENT N/A
SP:EXTRACT_CLEANUP N/A
SP:EXTRACT_STORAGE N/A
SP:SAMPLE_RESUSPENSION N/A
#CHROMATOGRAPHY
#ANALYSIS
AN:LABORATORY_NAME University of Alberta National High Field Nuclear Magnetic Resonance Centre
AN:ANALYSIS_TYPE NMR
AN:SOFTWARE_VERSION VNMRJ 2.2c
AN:OPERATOR_NAME Ryan McKay
AN:ANALYSIS_DISPLAY 1H NMR 600 MHz
AN:NUM_FACTORS 3
AN:NUM_METABOLITES 59
#NMR
NM:INSTRUMENT_NAME Oxford 600
NM:INSTRUMENT_TYPE FT-NMR
NM:NMR_EXPERIMENT_TYPE 1D 1H
NM:SHIMMING_METHOD Healthy urine quantified metabolite data
NM:RECEIVER_GAIN 10% (~0.5mM)
NM:SPECTROMETER_FREQUENCY 600 MHz
NM:PRESATURATION_POWER_LEVEL HX probe with Z-axis gradient coils
NM:CHEMICAL_SHIFT_REF_CPD D2O
NM:TEMPERATURE 5mm
NM:NUMBER_OF_SCANS Auto shim (gradient shimming), and manual when necessary.
NM:DUMMY_SCANS 1D-NOESY
NM:ACQUISITION_TIME saturation at 80 Hz induced field strength
NM:RELAXATION_DELAY 5.5ms
NM:REAL_DATA_POINTS around -178Hz
NM:ZERO_FILLING DSS-d6
NM:APODIZATION 25C
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS
NMR_METABOLITE_DATA_START
Samples Urine13 Urine8 Urine10 Urine16 Urine2 Urine20 Urine6 Urine7 Urine9 Urine1 Urine12 Urine14 Urine15 Urine17 Urine18 Urine19 Urine3 Urine4 Urine5
Factors Gender:F | Race:AA Gender:F | Race:AA Gender:F | Race:C Gender:F | Race:C Gender:F | Race:C Gender:F | Race:C Gender:F | Race:C Gender:F | Race:C Gender:F | Race:C Gender:M | Race:C Gender:M | Race:C Gender:M | Race:C Gender:M | Race:C Gender:M | Race:C Gender:M | Race:C Gender:M | Race:C Gender:M | Race:C Gender:M | Race:C Gender:M | Race:C
1_6-Anhydro-B-D-glucose 99.4444 63.2222 221 535.7778 20.2222 103.3333 358.4444 116 43.6667 53.8889 80.1111 38.3333 24.1111 29 85.2222 72.5556
1-Methylnicotinamide 52.4444 85.8889 83.8889 116 16.8889 174.4444 90.7778 35.4444 37.4444 59.7778 60 13.1111 65.5556 59.4444 49.3333
2-Aminobutyrate 10.5556 28.2222 45.8889 33.2222 10.7778 11.4444 43.4444 15.3333 15.8889 3.2222 32.6667 12.5556 33.1111
2-Hydroxyisobutyrate 66.3333 64.6667 103.7778 70.8889 12.6667 9.4444 12 68.3333 78.6667 20 21.7778 52.2222 115.4444 18.4444 79.5556 8.4444 27.1111 47 8
2-Oxoglutarate 206.4444 169.6667 308.5556 192.3333 75.8889 86.4444 23.5556 238.1111 533.3333 63.5556 27 440.3333 84 23 137.8889 15.1111 93.2222 79.5556
3-Aminoisobutyrate 129.8889 146.2222 49.2222 24.7778 41.1111 22.2222 168.6667 77.1111 43.3333 197.7778 122.1111 13 23.1111 67.5556 171.4444 22.4444
3-Hydroxybutyrate 22.3333 20.3333 11.3333 11.2222 36.3333 61.4444 73.1111 25.2222 35.7778 6 621.8889 6.8889 14.4444
3-Hydroxyisovalerate 56 52.5556 74.1111 31.8889 15.3333 6 7.5556 59.4444 79.6667 24.6667 11 47.8889 102 20.5556 105 6.6667 41.4444 33.5556 6.3333
3-Indoxylsulfate 331.5556 433.8889 569.7778 215.7778 99.5556 54.7778 127.3333 620.4444 923.5556 93.5556 254.7778 541.1111 203.7778 56 59.4444 211 466.7778 26
4-Hydroxyphenylacetate 117.2222 132.7778 122.6667 77.8889 51.1111 20.7778 28.1111 109.4444 216.1111 51.4444 69 294 130.6667 23.3333 228.2222 13 66.3333 60
Acetate 117.8889 44.5556 66.6667 55.5556 124.1111 22.8889 9.7778 40.4444 75.3333 16.1111 27 56.8889 6.1111 1577.7778 17.2222 14 46.8889 10.1111
Acetoacetate 82.5556 56.3333 46.5556 43.5556 14.2222 9.1111 107.8889 121.1111 226.6667 45.8889 65.5556 28 9.7778 1091.2222 10.6667 19 36.2222
Acetone 7.3333 10.2222 12.1111 14.4444 9.7778 6.2222 14.7778 68.1111 33.2222 9.2222 5.2222 137.2222 18.3333 6.6667 8 12.6667
Alanine 200.4444 256.2222 403.5556 181.5556 86.2222 46.8889 40.5556 230.3333 348.7778 81.6667 90.2222 169.8889 512.7778 35.2222 243.8889 15.3333 152.4444 212.1111 31.5556
Ascorbate 33.4444 173.8889 172.2222 43.7778 135.5556 206.8889 977.2222 29.2222 722.4444 65.7778 2734.1111 95.4444
Betaine 258.5556 63.4444 81.3333 46.2222 22.6667 23.1111 19.3333 90 204.4444 72.8889 45.8889 102 217.8889 26.7778 230.2222 12.1111 67.5556 55 22.2222
Carnitine 250.4444 8.6667 314 10.1111 11.6667 8.4444 2.8889 182.8889 711.2222 34.5556 10 38.3333 73.1111 10.1111 205.4444 1.3333 75.7778 27.1111 23.2222
Choline 10.7778 26 58.2222 53.5556 10.2222 6.4444 5.6667 46.2222 14.1111 10.3333 3.2222 18.7778 4.1111
cis-Aconitate 101.2222 433.8889 381 72.8889 70.7778 327.1111 591.4444 90.4444 109.6667 262.8889 21.5556 451.5556 17 92.2222 98.3333
Citrate 4171.3333 1621.2222 5261.8889 2436.5556 2006.4444 1293.6667 634.8889 3936.5556 4393.8889 1907.1111 48.2222 3108.7778 2181.1111 326.2222 2304.7778 182.5556 961.1111 2839.4444 200.5556
Creatine 1304.4444 40.6667 62.2222 265.5556 36.3333 5 14.8889 66.6667 1397.6667 365.2222 2402.5556 34.2222 29 12.2222 1679.5556 9.8889 74.7778 32.1111
Creatinine 11488.5556 17202.4444 22618.6667 9736.5556 3531.2222 1730.5556 2504.6667 16234.6667 23000.1111 3903.1111 5756.4444 13011.3333 18196.6667 2721 10925.8889 1528.3333 5507.6667 12469.7778 1576
Dimethylamine 312.6667 526.8889 725.7778 329.4444 130.5556 69.6667 63.7778 380 526.5556 131 192.6667 430 454.1111 78.2222 299.4444 52.3333 166.7778 298.8889 37.4444
Ethanolamine 249.6667 594.5556 807 379.7778 108.7778 90.2222 106.5556 668.2222 763.5556 118.1111 162.6667 340.8889 554.7778 86 294.7778 58.2222 213.8889 260 70.3333
Ethylmalonate 53.2222 108.4444 21.1111 8.2222 50.3333 58.6667 20.6667 22 25.8889 109 88.4444 16.6667 41.6667
Formate 204.4444 118.3333 204.8889 139.3333 148.4444 50.3333 39.5556 120.6667 263.2222 78.4444 145.7778 197.2222 47.8889 83 30.2222 85.1111 124.3333 26.5556
Fucose 145.4444 138.6667 132.2222 33.5556 171.4444 32.2222 21 135.8889 111.7778 16.6667 124.7778 27.1111
Glucose 264.6667 668.7778 530.4444 210.7778 47.8889 63.2222 66.4444 374.5556 586.1111 88.6667 91.6667 231 451.4444 52.7778 341.6667 150 163.3333
Glycerol 6777.4444 680.2222 643.8889 2805.8889 116.6667 323 671.4444 155.8889 1314.1111 2027.3333 78.6667 226 1351
Glycine 730.6667 1009.8889 1469.3333 945.7778 616.5556 337.5556 130 855.3333 1173.7778 490.5556 158.8889 614.3333 1235.8889 147.6667 5046.5556 93.4444 794 554.4444 157.3333
Hippurate 1638.4444 1751 1997.7778 1696 817.4444 543.2222 808.8889 2145 4710.2222 1788.2222 206 2161.4444 1067.2222 807.6667 501.8889 624 524.1111 1087.6667 65
Histidine 240.1111 407.6667 660.5556 163.8889 75.2222 104.3333 38.5556 567.5556 358.7778 178.3333 114.1111 146.5556 673 70.7778 1336.2222 43.3333 274.2222 228.6667 98.4444
Hypoxanthine 76.3333 126 234.7778 24.5556 24.3333 139.3333 365 13.4444 66.4444 116.1111 131.7778 15.2222 34.1111 56.5556 68.4444 16
Isoleucine 12 24.2222 15.2222 15.7778 10.3333 10.3333 12.6667 40.7778 9.2222 15.8889
Lactate 31.1111 50.2222 210.2222 71.2222 377.3333 47.8889 137.5556 153.7778 12.3333 20.2222 35.4444 148.3333 16.2222 188.1111 12.8889 87.5556 17.3333 27.6667
Leucine 17.4444 33.6667 57.7778 22.3333 7 27.6667 30.8889 15 14.1111 21.5556 38.4444 6.1111 110.1111 16.6667 18.3333
Lysine 93.7778 144.4444 223.4444 67 82.4444 43.3333 48.7778 67.7778 129.6667 27.1111 1565.3333 55.6667 43.2222
Mannitol 848.1111 525.7778 190.2222 59.7778
Methanol 10.1111 26.4444 32.6667 23.1111 31.2222 32.6667 28.3333 19 22.1111 14.6667 17.8889 28.1111 26 65.5556 149 30.7778 24.3333 13 32.8889
myo-Inositol 318.2222 265.1111 117.4444 215.4444 53.5556 236 412.6667 240.6667 112.6667 95.3333
N-Isovaleroylglycine 9.3333 45.3333 15.4444 10 23.4444 19.6667 52.2222 4.3333 11 14.5556 2.3333 24.3333 5.7778 7.8889 2.7778
N_N-Dimethylglycine 38.4444 9.3333 12.3333 28.3333 11.6667 3.6667 4.5556 16.3333 45.5556 26.3333 8 28.5556 68.7778 7.4444 120.1111 6.3333 24.6667 13.6667 7.4444
O-Acetylcarnitine 60.2222 16.2222 61.8889 7.3333 5.4444 6.5556 2.4444 42.6667 196.4444 46.5556 7.1111 12.1111 20.3333 4 290.8889 1.6667 27.8889 4.1111
Pantothenate 24.4444 159.5556 62.2222 45.2222 5 58.4444 160.6667 14 12.4444 18.6667 57.2222 57.2222 6.6667 26.4444
p-Methylhistidine 207.5556 399.2222 723.5556 90.1111 43 43.1111 513.3333 2483.5556 1800.3333 3798.4444 265.8889 148.8889 223.4444 2874.1111 100.4444 1385 663.8889 93.2222
Pyroglutamate 223.3333 370.2222 538.4444 259.1111 84 39.4444 43.2222 267.1111 686.5556 74.3333 136 241 304.7778 47.3333 157 32.6667 70.4444 220.3333 33.5556
Serine 217.4444 536.3333 370.7778 115.3333 73.1111 288.7778 743.5556 142 129.5556 348.7778 555.1111 68.6667 412.3333 52.1111 162.6667 235.1111
Succinate 27.3333 31.8889 23 27.7778 5.4444 7.1111 23.3333 67.6667 6.4444 35.3333 20.1111 3 11.5556 6 7 32.2222 3.8889
Tartrate 12.8889 235.5556 49.5556 34.7778 80.8889 9.8889 30.4444 22.8889 27 586.1111 601.2222 100.5556 20.1111 23.4444
Taurine 148.1111 272.7778 95.7778 295.2222 47.7778 97.1111 265.8889 50.1111 1888.3333 263.5556 299.7778 663.1111 1953.5556 19.6667 1141.1111 32.3333 317.2222 309 216.1111
Threonine 112.4444 165.1111 148.8889 81.2222 71.6667 12 31.5556 86.7778 102.7778 43.8889 23.3333 117.6667 94.7778 12.3333 453.2222 23 110 127.4444 15.7778
t-Methylhistidine 72.5556 433.8889 57.8889 26.1111 237 401.2222 137 303.2222 327.1111 43.5556 360.4444 32.6667 157.1111 182.1111 30.2222
Trigonelline 51.4444 61.7778 110.3333 96.4444 114 106.5556 87.2222 127.7778 343.7778 311.7778 109.8889 107.8889 75.7778 55 138.5556 84.3333 75.8889 22.8889 18.4444
Trimethylamine N-oxide 419 378 2082.2222 210.4444 84.7778 47.4444 9 231.3333 537.6667 66.6667 228.6667 268.5556 303.1111 37.3333 50.7778 46.5556 139.5556 286.4444 14.8889
Tryptophan 78.1111 75.2222 91 87.7778 0.5556 93.3333 81.6667 34.4444 65.5556 107.4444 149.2222 57.3333 43.2222
Tyrosine 75.2222 109 154.3333 134.1111 26.4444 16.8889 100.7778 91.1111 23.5556 42.6667 134.6667 236.8889 12.5556 274.6667 11.2222 94.4444 58.6667 22.3333
Uracil 96.4444 91.3333 131.8889 35 23.7778 20.4444 146.7778 242.5556 117.7778 124.6667 96.3333 14.5556 20.1111 39 82.4444 13.1111
Urea 216419 161227.4444 155150.2222 45374 114723 46107.8889 8350.8889 184290.7778 226662.1111 133357.2222 240996.6667 106692.5556 186975 58161.8889 145538.3333 30896 174475.8889 119295.8889 44433.5556
Valine 35.8889 44.2222 77.6667 38.5556 12.1111 8.2222 7.4444 39.5556 54.2222 14.4444 18 35.3333 58.8889 6.4444 89.5556 24.8889 27
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant
1,6-Anhydro-B-D-glucose HMDB00640 HMDB_ID
1-Methylnicotinamide 457 C02918 HMDB00699 HMDB_ID
2-Aminobutyrate 6657 HMDB00452 HMDB_ID
2-Hydroxyisobutyrate 11671 HMDB00729 HMDB_ID
2-Oxoglutarate 51 C00026 HMDB00208 HMDB_ID
3-Aminoisobutyrate 64956 C05145 HMDB03911 HMDB_ID
3-Hydroxybutyrate 441 C01089 HMDB00357 HMDB_ID
3-Hydroxyisovalerate 69362 HMDB00754 HMDB_ID
3-Indoxylsulfate 10258 HMDB00682 HMDB_ID
4-Hydroxyphenylacetate 127 C00642 HMDB00020 HMDB_ID
Acetate 176 C00033 HMDB00042 HMDB_ID
Acetoacetate 96 C00164 HMDB00060 HMDB_ID
Acetone 180 C00207 HMDB01659 HMDB_ID
Alanine 5950 C00041 HMDB00161 HMDB_ID
Ascorbate 54670067 C00072 HMDB00044 HMDB_ID
Betaine 247 C00719 HMDB00043 HMDB_ID
Carnitine 288 HMDB00062 HMDB_ID
Choline 305 C00114 HMDB00097 HMDB_ID
cis-Aconitate 643757 C00417 HMDB00072 HMDB_ID
Citrate 311 C00158 HMDB00094 HMDB_ID
Creatine 586 C00300 HMDB00064 HMDB_ID
Creatinine 588 C00791 HMDB00562 HMDB_ID
Dimethylamine 674 C00543 HMDB00087 HMDB_ID
Ethanolamine 700 C00189 HMDB00149 HMDB_ID
Ethylmalonate 70615 HMDB00622 HMDB_ID
Formate 284 C00058 HMDB00142 HMDB_ID
Fucose 19466 C01019 HMDB00174 HMDB_ID
Glucose 5793 C00031 HMDB00122 HMDB_ID
Glycerol 753 C00116 HMDB00131 HMDB_ID
Glycine 750 C00037 HMDB00123 HMDB_ID
Hippurate 464 C01586 HMDB00714 HMDB_ID
Histidine 6274 C00135 HMDB00177 HMDB_ID
Hypoxanthine 790 C00262 HMDB00157 HMDB_ID
Isoleucine 6306 C00407 HMDB00172 HMDB_ID
Lactate 107689 C00186 HMDB00190 HMDB_ID
Leucine 6106 C00123 HMDB00687 HMDB_ID
Lysine 5962 C00047 HMDB00182 HMDB_ID
Mannitol 6251 C00392 HMDB00765 HMDB_ID
Methanol 887 C00132 HMDB01875 HMDB_ID
myo-Inositol 892 C00137 HMDB00211 HMDB_ID
N-Isovaleroylglycine HMDB00678 HMDB_ID
N,N-Dimethylglycine 673 C01026 HMDB00092 HMDB_ID
O-Acetylcarnitine 1 C02571 HMDB00201 HMDB_ID
Pantothenate 988 C00864 HMDB00210 HMDB_ID
p-Methylhistidine HMDB00001 HMDB_ID
Pyroglutamate 7405 C01879 HMDB00267 HMDB_ID
Serine 5951 C00065 HMDB00187 HMDB_ID
Succinate 1110 C00042 HMDB00254 HMDB_ID
Tartrate 444305 C00898 HMDB00956 HMDB_ID
Taurine 1123 C00245 HMDB00251 HMDB_ID
Threonine 6288 C00188 HMDB00167 HMDB_ID
t-Methylhistidine HMDB00479 HMDB_ID
Trigonelline 5570 C01004 HMDB00875 HMDB_ID
Trimethylamine N-oxide 1145 C01104 HMDB00925 HMDB_ID
Tryptophan 6305 C00078 HMDB00929 HMDB_ID
Tyrosine 6057 C00082 HMDB00158 HMDB_ID
Uracil 1174 C00106 HMDB00300 HMDB_ID
Urea 1176 C00086 HMDB00294 HMDB_ID
Valine 6287 C00183 HMDB00883 HMDB_ID
METABOLITES_END
#END