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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 23:04:29 UTC
Update Date2021-09-23 23:04:33 UTC
HMDB IDHMDB0303070
Secondary Accession NumbersNone
Metabolite Identification
Common Name(S)-(+)-1-(p-Hydroxy-trans-cinnamoyl)-glycerol
Description(s)-(+)-1-(p-hydroxy-trans-cinnamoyl)-glycerol is a member of the class of compounds known as coumaric acid esters. Coumaric acid esters are aromatic compounds containing an ester derivative of coumaric acid (s)-(+)-1-(p-hydroxy-trans-cinnamoyl)-glycerol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (s)-(+)-1-(p-hydroxy-trans-cinnamoyl)-glycerol can be found in corn, which makes (s)-(+)-1-(p-hydroxy-trans-cinnamoyl)-glycerol a potential biomarker for the consumption of this food product.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC12H14O5
Average Molecular Weight238.2366
Monoisotopic Molecular Weight238.084123558
IUPAC Name2,3-dihydroxypropyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
Traditional Name2,3-dihydroxypropyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
[H]C(O)(CO)COC(=O)\C=C\C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C12H14O5/c13-7-11(15)8-17-12(16)6-3-9-1-4-10(14)5-2-9/h1-6,11,13-15H,7-8H2/b6-3+
InChI KeyYUQSZTOOHLGKGG-ZZXKWVIFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acid esters
Alternative Parents
Substituents
  • Coumaric acid ester
  • Coumaric acid or derivatives
  • Cinnamic acid ester
  • 1-acyl-sn-glycerol
  • Monoradylglycerol
  • Styrene
  • Monoacylglycerol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Glycerolipid
  • Phenol
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Secondary alcohol
  • 1,2-diol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007616
KNApSAcK IDNot Available
Chemspider ID4478082
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319874
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