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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:28:19 UTC
Update Date2022-03-07 02:56:46 UTC
HMDB IDHMDB0040866
Secondary Accession Numbers
  • HMDB40866
Metabolite Identification
Common Name1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose
Description1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose has been detected, but not quantified in, several different foods, such as red tea, black tea, herbs and spices, green tea, and herbal tea. This could make 1-O-2'-hydroxy-4'-methoxycinnamoyl-b-D-glucose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose.
Structure
Thumb
Synonyms
ValueSource
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoic acidHMDB
Chemical FormulaC16H20O9
Average Molecular Weight356.3246
Monoisotopic Molecular Weight356.110732238
IUPAC Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate
Traditional Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate
CAS Registry Number145227-80-1
SMILES
COC1=CC(O)=C(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)C=C1
InChI Identifier
InChI=1S/C16H20O9/c1-23-9-4-2-8(10(18)6-9)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+
InChI KeyVUSUWXXWRAWGIH-HWKANZROSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentHydroxycinnamic acid glycosides
Alternative Parents
Substituents
  • Hydroxycinnamic acid glycoside
  • O-cinnamoyl glycoside
  • Hexose monosaccharide
  • Hydroxycinnamic acid
  • Cinnamic acid ester
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Styrene
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Fatty acid ester
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Oxane
  • Benzenoid
  • Monosaccharide
  • Fatty acyl
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Ether
  • Primary alcohol
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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 Locations
  • Cytoplasm
  • Extracellular
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 IDFDB020695
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752961
PDB IDNot Available
ChEBI ID168915
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .