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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-02 20:47:28 UTC
Update Date2019-07-23 08:40:21 UTC
HMDB IDHMDB0094727
Secondary Accession Numbers
  • HMDB94727
Metabolite Identification
Common Name6-hydroxyphenylpropionylglycine
Description6-Hydroxyphenylpropionylglycine is classified as a member of the N-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. 6-Hydroxyphenylpropionylglycine is considered to be practically insoluble (in water) and acidic. 
Structure
Data?1563871221
SynonymsNot Available
Chemical FormulaC11H13NO4
Average Molecular Weight223.228
Monoisotopic Molecular Weight223.084457903
IUPAC Name2-{[1-hydroxy-3-(2-hydroxyphenyl)propylidene]amino}acetic acid
Traditional Name{[1-hydroxy-3-(2-hydroxyphenyl)propylidene]amino}acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CN=C(O)CCC1=CC=CC=C1O
InChI Identifier
InChI=1S/C11H13NO4/c13-9-4-2-1-3-8(9)5-6-10(14)12-7-11(15)16/h1-4,13H,5-7H2,(H,12,14)(H,15,16)
InChI KeyJORMSVKIHQJDHC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Fatty amide
  • Benzenoid
  • Fatty acyl
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10(0.98) g/LALOGPS
logP10(1.47) g/LChemAxon
logS10(-2.7) g/LALOGPS
pKa (Strongest Acidic)3.71ChemAxon
pKa (Strongest Basic)1.56ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.12 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.27 m³·mol⁻¹ChemAxon
Polarizability22.5 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.64531661259
DarkChem[M-H]-146.89431661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-hydroxyphenylpropionylglycine,1TMS,#1C[Si](C)(C)OC(=O)CN=C(O)CCC1=CC=CC=C1O2187.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
6-hydroxyphenylpropionylglycine,1TMS,#2C[Si](C)(C)OC(CCC1=CC=CC=C1O)=NCC(=O)O2161.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
6-hydroxyphenylpropionylglycine,1TMS,#3C[Si](C)(C)OC1=CC=CC=C1CCC(O)=NCC(=O)O2179.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
6-hydroxyphenylpropionylglycine,2TMS,#1C[Si](C)(C)OC(=O)CN=C(CCC1=CC=CC=C1O)O[Si](C)(C)C2126.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
6-hydroxyphenylpropionylglycine,2TMS,#2C[Si](C)(C)OC(=O)CN=C(O)CCC1=CC=CC=C1O[Si](C)(C)C2177.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
6-hydroxyphenylpropionylglycine,2TMS,#3C[Si](C)(C)OC(CCC1=CC=CC=C1O[Si](C)(C)C)=NCC(=O)O2175.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
6-hydroxyphenylpropionylglycine,3TMS,#1C[Si](C)(C)OC(=O)CN=C(CCC1=CC=CC=C1O[Si](C)(C)C)O[Si](C)(C)C2194.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
6-hydroxyphenylpropionylglycine,1TBDMS,#1CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)CCC1=CC=CC=C1O2419.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
6-hydroxyphenylpropionylglycine,1TBDMS,#2CC(C)(C)[Si](C)(C)OC(CCC1=CC=CC=C1O)=NCC(=O)O2396.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
6-hydroxyphenylpropionylglycine,1TBDMS,#3CC(C)(C)[Si](C)(C)OC1=CC=CC=C1CCC(O)=NCC(=O)O2416.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
6-hydroxyphenylpropionylglycine,2TBDMS,#1CC(C)(C)[Si](C)(C)OC(=O)CN=C(CCC1=CC=CC=C1O)O[Si](C)(C)C(C)(C)C2577.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
6-hydroxyphenylpropionylglycine,2TBDMS,#2CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)CCC1=CC=CC=C1O[Si](C)(C)C(C)(C)C2634.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
6-hydroxyphenylpropionylglycine,2TBDMS,#3CC(C)(C)[Si](C)(C)OC(CCC1=CC=CC=C1O[Si](C)(C)C(C)(C)C)=NCC(=O)O2643.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
6-hydroxyphenylpropionylglycine,3TBDMS,#1CC(C)(C)[Si](C)(C)OC(=O)CN=C(CCC1=CC=CC=C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2781.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-hydroxyphenylpropionylglycine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pi1-2900000000-f038750bdb7786557a3e2017-09-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-hydroxyphenylpropionylglycine GC-MS (3 TMS) - 70eV, Positivesplash10-00fr-7937800000-b352a244eb2b879e8c742017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-hydroxyphenylpropionylglycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-hydroxyphenylpropionylglycine 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 - 6-hydroxyphenylpropionylglycine 10V, Negative-QTOFsplash10-00di-0290000000-8a5a937ee174a18c025c2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 20V, Negative-QTOFsplash10-00di-4890000000-55099439a6afabc3b48f2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 40V, Negative-QTOFsplash10-00dl-9200000000-35fa6ab46559aebebf4d2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 10V, Positive-QTOFsplash10-00di-9150000000-e8003887a6a3f95f98092017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 20V, Positive-QTOFsplash10-00fr-9100000000-bb094bf83aac803279522017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 40V, Positive-QTOFsplash10-05i0-9000000000-6c59fce7e6347e6d66bc2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 10V, Positive-QTOFsplash10-05fr-1960000000-6e4f90b19d24b0844f382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 20V, Positive-QTOFsplash10-05fr-3900000000-24a24ddef0ceba3460b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 40V, Positive-QTOFsplash10-0603-9700000000-6768286cb9350b14a7c42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 10V, Negative-QTOFsplash10-00di-7970000000-17b5c96a76ec2d6349d42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 20V, Negative-QTOFsplash10-0ab9-4900000000-196ff2f48f0d27aa22442021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 40V, Negative-QTOFsplash10-014i-9800000000-a88133fb0def3459432f2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (24-38years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound43241147
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 ReferencesNot Available