Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:03:03 UTC
Update Date2021-09-14 15:45:52 UTC
HMDB IDHMDB0028938
Secondary Accession Numbers
  • HMDB28938
Metabolite Identification
Common NameLeucyl-Serine
DescriptionLeucyl-Serine is a dipeptide composed of leucine and serine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.
Structure
Data?1582753357
Synonyms
ValueSource
L-Leucyl-L-serineHMDB
L-S DipeptideHMDB
Leu-serHMDB
Leucine serine dipeptideHMDB
Leucine-serine dipeptideHMDB
LeucylserineHMDB
LS DipeptideHMDB
2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-3-hydroxypropanoateHMDB
Chemical FormulaC9H18N2O4
Average Molecular Weight218.2502
Monoisotopic Molecular Weight218.126657074
IUPAC Name2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-3-hydroxypropanoic acid
Traditional Name2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-3-hydroxypropanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC(N)C(O)=NC(CO)C(O)=O
InChI Identifier
InChI=1S/C9H18N2O4/c1-5(2)3-6(10)8(13)11-7(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)
InChI KeyXGDCYUQSFDQISZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Leucine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Serine or derivatives
  • Alpha-amino acid or derivatives
  • Beta-hydroxy acid
  • Fatty amide
  • Hydroxy acid
  • N-acyl-amine
  • Fatty acyl
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Alcohol
  • Amine
  • Primary amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-3.17Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility51.2 g/LALOGPS
logP-3.1ALOGPS
logP-2.6ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)3.45ChemAxon
pKa (Strongest Basic)9.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.14 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity53.53 m³·mol⁻¹ChemAxon
Polarizability22.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.65831661259
DarkChem[M-H]-150.09131661259
DeepCCS[M+H]+155.83830932474
DeepCCS[M-H]-151.89330932474
DeepCCS[M-2H]-189.28730932474
DeepCCS[M+Na]+164.9530932474
AllCCS[M+H]+150.532859911
AllCCS[M+H-H2O]+147.132859911
AllCCS[M+NH4]+153.732859911
AllCCS[M+Na]+154.632859911
AllCCS[M-H]-148.932859911
AllCCS[M+Na-2H]-150.032859911
AllCCS[M+HCOO]-151.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Leucyl-SerineCC(C)CC(N)C(O)=NC(CO)C(O)=O2592.3Standard polar33892256
Leucyl-SerineCC(C)CC(N)C(O)=NC(CO)C(O)=O1753.2Standard non polar33892256
Leucyl-SerineCC(C)CC(N)C(O)=NC(CO)C(O)=O1983.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Leucyl-Serine,1TMS,isomer #1CC(C)CC(N)C(=NC(CO)C(=O)O)O[Si](C)(C)C1867.3Semi standard non polar33892256
Leucyl-Serine,1TMS,isomer #2CC(C)CC(N)C(O)=NC(CO[Si](C)(C)C)C(=O)O1929.1Semi standard non polar33892256
Leucyl-Serine,1TMS,isomer #3CC(C)CC(N)C(O)=NC(CO)C(=O)O[Si](C)(C)C1887.8Semi standard non polar33892256
Leucyl-Serine,1TMS,isomer #4CC(C)CC(N[Si](C)(C)C)C(O)=NC(CO)C(=O)O1967.9Semi standard non polar33892256
Leucyl-Serine,2TMS,isomer #1CC(C)CC(N)C(=NC(CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1892.0Semi standard non polar33892256
Leucyl-Serine,2TMS,isomer #2CC(C)CC(N)C(=NC(CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1882.2Semi standard non polar33892256
Leucyl-Serine,2TMS,isomer #3CC(C)CC(N[Si](C)(C)C)C(=NC(CO)C(=O)O)O[Si](C)(C)C1920.8Semi standard non polar33892256
Leucyl-Serine,2TMS,isomer #4CC(C)CC(N)C(O)=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1919.6Semi standard non polar33892256
Leucyl-Serine,2TMS,isomer #5CC(C)CC(N[Si](C)(C)C)C(O)=NC(CO[Si](C)(C)C)C(=O)O1996.6Semi standard non polar33892256
Leucyl-Serine,2TMS,isomer #6CC(C)CC(N[Si](C)(C)C)C(O)=NC(CO)C(=O)O[Si](C)(C)C1955.2Semi standard non polar33892256
Leucyl-Serine,2TMS,isomer #7CC(C)CC(C(O)=NC(CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2146.9Semi standard non polar33892256
Leucyl-Serine,3TMS,isomer #1CC(C)CC(N)C(=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1871.7Semi standard non polar33892256
Leucyl-Serine,3TMS,isomer #2CC(C)CC(N[Si](C)(C)C)C(=NC(CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1927.3Semi standard non polar33892256
Leucyl-Serine,3TMS,isomer #3CC(C)CC(N[Si](C)(C)C)C(=NC(CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1886.2Semi standard non polar33892256
Leucyl-Serine,3TMS,isomer #4CC(C)CC(C(=NC(CO)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2111.3Semi standard non polar33892256
Leucyl-Serine,3TMS,isomer #5CC(C)CC(N[Si](C)(C)C)C(O)=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1970.2Semi standard non polar33892256
Leucyl-Serine,3TMS,isomer #6CC(C)CC(C(O)=NC(CO[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2185.5Semi standard non polar33892256
Leucyl-Serine,3TMS,isomer #7CC(C)CC(C(O)=NC(CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2141.4Semi standard non polar33892256
Leucyl-Serine,4TMS,isomer #1CC(C)CC(N[Si](C)(C)C)C(=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1920.9Semi standard non polar33892256
Leucyl-Serine,4TMS,isomer #1CC(C)CC(N[Si](C)(C)C)C(=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1982.2Standard non polar33892256
Leucyl-Serine,4TMS,isomer #2CC(C)CC(C(=NC(CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2135.0Semi standard non polar33892256
Leucyl-Serine,4TMS,isomer #2CC(C)CC(C(=NC(CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2073.7Standard non polar33892256
Leucyl-Serine,4TMS,isomer #3CC(C)CC(C(=NC(CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2103.8Semi standard non polar33892256
Leucyl-Serine,4TMS,isomer #3CC(C)CC(C(=NC(CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2056.1Standard non polar33892256
Leucyl-Serine,4TMS,isomer #4CC(C)CC(C(O)=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2154.4Semi standard non polar33892256
Leucyl-Serine,4TMS,isomer #4CC(C)CC(C(O)=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2099.6Standard non polar33892256
Leucyl-Serine,5TMS,isomer #1CC(C)CC(C(=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2120.0Semi standard non polar33892256
Leucyl-Serine,5TMS,isomer #1CC(C)CC(C(=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2131.2Standard non polar33892256
Leucyl-Serine,1TBDMS,isomer #1CC(C)CC(N)C(=NC(CO)C(=O)O)O[Si](C)(C)C(C)(C)C2107.9Semi standard non polar33892256
Leucyl-Serine,1TBDMS,isomer #2CC(C)CC(N)C(O)=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O2159.3Semi standard non polar33892256
Leucyl-Serine,1TBDMS,isomer #3CC(C)CC(N)C(O)=NC(CO)C(=O)O[Si](C)(C)C(C)(C)C2112.7Semi standard non polar33892256
Leucyl-Serine,1TBDMS,isomer #4CC(C)CC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CO)C(=O)O2170.5Semi standard non polar33892256
Leucyl-Serine,2TBDMS,isomer #1CC(C)CC(N)C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2319.7Semi standard non polar33892256
Leucyl-Serine,2TBDMS,isomer #2CC(C)CC(N)C(=NC(CO)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2306.2Semi standard non polar33892256
Leucyl-Serine,2TBDMS,isomer #3CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=NC(CO)C(=O)O)O[Si](C)(C)C(C)(C)C2350.7Semi standard non polar33892256
Leucyl-Serine,2TBDMS,isomer #4CC(C)CC(N)C(O)=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2351.5Semi standard non polar33892256
Leucyl-Serine,2TBDMS,isomer #5CC(C)CC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O2388.6Semi standard non polar33892256
Leucyl-Serine,2TBDMS,isomer #6CC(C)CC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CO)C(=O)O[Si](C)(C)C(C)(C)C2366.1Semi standard non polar33892256
Leucyl-Serine,2TBDMS,isomer #7CC(C)CC(C(O)=NC(CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2478.3Semi standard non polar33892256
Leucyl-Serine,3TBDMS,isomer #1CC(C)CC(N)C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2497.8Semi standard non polar33892256
Leucyl-Serine,3TBDMS,isomer #2CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2548.1Semi standard non polar33892256
Leucyl-Serine,3TBDMS,isomer #3CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=NC(CO)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2529.8Semi standard non polar33892256
Leucyl-Serine,3TBDMS,isomer #4CC(C)CC(C(=NC(CO)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2733.8Semi standard non polar33892256
Leucyl-Serine,3TBDMS,isomer #5CC(C)CC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2580.2Semi standard non polar33892256
Leucyl-Serine,3TBDMS,isomer #6CC(C)CC(C(O)=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2732.8Semi standard non polar33892256
Leucyl-Serine,3TBDMS,isomer #7CC(C)CC(C(O)=NC(CO)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2706.3Semi standard non polar33892256
Leucyl-Serine,4TBDMS,isomer #1CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2726.7Semi standard non polar33892256
Leucyl-Serine,4TBDMS,isomer #1CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2672.0Standard non polar33892256
Leucyl-Serine,4TBDMS,isomer #2CC(C)CC(C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2953.7Semi standard non polar33892256
Leucyl-Serine,4TBDMS,isomer #2CC(C)CC(C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2730.2Standard non polar33892256
Leucyl-Serine,4TBDMS,isomer #3CC(C)CC(C(=NC(CO)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2940.3Semi standard non polar33892256
Leucyl-Serine,4TBDMS,isomer #3CC(C)CC(C(=NC(CO)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2748.9Standard non polar33892256
Leucyl-Serine,4TBDMS,isomer #4CC(C)CC(C(O)=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2934.1Semi standard non polar33892256
Leucyl-Serine,4TBDMS,isomer #4CC(C)CC(C(O)=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2829.1Standard non polar33892256
Leucyl-Serine,5TBDMS,isomer #1CC(C)CC(C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3191.3Semi standard non polar33892256
Leucyl-Serine,5TBDMS,isomer #1CC(C)CC(C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2976.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Leucyl-Serine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001c-9410000000-d4b9b7917cfe5aececfc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leucyl-Serine GC-MS (2 TMS) - 70eV, Positivesplash10-059j-9732000000-b725d91cf057bbaaa3402017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leucyl-Serine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leucyl-Serine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Serine 10V, Positive-QTOFsplash10-0uy0-4390000000-032688b971b97c6e10352017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Serine 20V, Positive-QTOFsplash10-029i-9200000000-1edf2fb8af998abf2cb22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Serine 40V, Positive-QTOFsplash10-0ap0-9000000000-247350233f4de14fd8d32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Serine 10V, Negative-QTOFsplash10-014i-0960000000-5372f0453640da71a5e12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Serine 20V, Negative-QTOFsplash10-059j-2910000000-a03c3b81f0a40a09ab712017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Serine 40V, Negative-QTOFsplash10-0r09-9500000000-79bc91a6e62764c2cc072017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Serine 10V, Negative-QTOFsplash10-0uxs-0930000000-7aad5fba9145f7c92cbe2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Serine 20V, Negative-QTOFsplash10-0udi-6900000000-5a671cfd57ea48aa8b3d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Serine 40V, Negative-QTOFsplash10-052f-9100000000-025f2ea0851ac56268da2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Serine 10V, Positive-QTOFsplash10-05n0-9460000000-c809262ef18255f67ad82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Serine 20V, Positive-QTOFsplash10-00kr-9000000000-a540fec1056bba33045f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Serine 40V, Positive-QTOFsplash10-00ko-9000000000-80dbdf95f953562dce892021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
  2. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  3. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098212
KNApSAcK IDNot Available
Chemspider ID2856650
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3621685
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Ho PH, Stroobants K, Parac-Vogt TN: Hydrolysis of serine-containing peptides at neutral pH promoted by [MoO4]2- oxyanion. Inorg Chem. 2011 Dec 5;50(23):12025-33. doi: 10.1021/ic2015034. Epub 2011 Oct 31. [PubMed:22040112 ]
  2. Ho PH, Mihaylov T, Pierloot K, Parac-Vogt TN: Hydrolytic activity of vanadate toward serine-containing peptides studied by kinetic experiments and DFT theory. Inorg Chem. 2012 Aug 20;51(16):8848-59. doi: 10.1021/ic300761g. Epub 2012 Jul 30. [PubMed:22845736 ]
  3. Wibisono HT, Linkie M, Guillera-Arroita G, Smith JA, Sunarto, Pusparini W, Asriadi, Baroto P, Brickle N, Dinata Y, Gemita E, Gunaryadi D, Haidir IA, Herwansyah, Karina I, Kiswayadi D, Kristiantono D, Kurniawan H, Lahoz-Monfort JJ, Leader-Williams N, Maddox T, Martyr DJ, Maryati, Nugroho A, Parakkasi K, Priatna D, Ramadiyanta E, Ramono WS, Reddy GV, Rood EJ, Saputra DY, Sarimudi A, Salampessy A, Septayuda E, Suhartono T, Sumantri A, Susilo, Tanjung I, Tarmizi, Yulianto K, Yunus M, Zulfahmi: Population status of a cryptic top predator: an island-wide assessment of tigers in Sumatran rainforests. PLoS One. 2011;6(11):e25931. doi: 10.1371/journal.pone.0025931. Epub 2011 Nov 2. [PubMed:22087218 ]
  4. Girard-Buttoz C, Heistermann M, Krummel S, Engelhardt A: Seasonal and social influences on fecal androgen and glucocorticoid excretion in wild male long-tailed macaques (Macaca fascicularis). Physiol Behav. 2009 Aug 4;98(1-2):168-75. doi: 10.1016/j.physbeh.2009.05.005. Epub 2009 May 18. [PubMed:19454293 ]
  5. Sugardjito J, van Hooff JA: Age-sex class differences in the positional behaviour of the Sumatran orang-utan (Pongo pygmaeus abelii) in the Gunung Leuser National Park, Indonesia. Folia Primatol (Basel). 1986;47(1):14-25. [PubMed:3557227 ]
  6. Elliott S, Brimacombe J: The medicinal plants of Gunung Leuser National Park, Indonesia. J Ethnopharmacol. 1987 May;19(3):285-317. [PubMed:3669690 ]
  7. Ungar PS: Patterns of ingestive behavior and anterior tooth use differences in sympatric anthropoid primates. Am J Phys Anthropol. 1994 Oct;95(2):197-219. [PubMed:7802096 ]
  8. McWherter CA, Rocque WJ, Zupec ME, Freeman SK, Brown DL, Devadas B, Getman DP, Sikorski JA, Gordon JI: Scanning alanine mutagenesis and de-peptidization of a Candida albicans myristoyl-CoA:protein N-myristoyltransferase octapeptide substrate reveals three elements critical for molecular recognition. J Biol Chem. 1997 May 2;272(18):11874-80. [PubMed:9115247 ]
  9. Thorpe SK, Crompton RH: Locomotor ecology of wild orangutans (Pongo pygmaeus abelii) in the Gunung Leuser Ecosystem, Sumatra, Indonesia: a multivariate analysis using log-linear modelling. Am J Phys Anthropol. 2005 May;127(1):58-78. [PubMed:15386279 ]
  10. Wich S, Buij R, van Schaik C: Determinants of orangutan density in the dryland forests of the Leuser Ecosystem. Primates. 2004 Jul;45(3):177-82. Epub 2004 Apr 20. [PubMed:15098098 ]