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Showing Compound 6-O-p-Coumaroyl-D-glucose (FDB018696)

Record Information
Version1.0
Creation date2010-04-08 22:13:52 UTC
Update date2019-11-26 03:16:30 UTC
Primary IDFDB018696
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6-O-p-Coumaroyl-D-glucose
Description6-O-p-Coumaroyl-D-glucose belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. 6-O-p-Coumaroyl-D-glucose has been detected, but not quantified in, green vegetables. This could make 6-O-p-coumaroyl-D-glucose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-O-p-Coumaroyl-D-glucose.
CAS Number114297-65-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility7.67 g/LALOGPS
logP-0.48ALOGPS
logP-0.2ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.39ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity77.47 m³·mol⁻¹ChemAxon
Polarizability31.63 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H18O8
IUPAC name(3,4,5,6-tetrahydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
InChI IdentifierInChI=1S/C15H18O8/c16-9-4-1-8(2-5-9)3-6-11(17)22-7-10-12(18)13(19)14(20)15(21)23-10/h1-6,10,12-16,18-21H,7H2/b6-3+
InChI KeyGKUSDFCBGXFHIL-ZZXKWVIFSA-N
Isomeric SMILESOC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O
Average Molecular Weight326.2986
Monoisotopic Molecular Weight326.100167552
Classification
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
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Phenol
  • Benzenoid
  • Fatty acyl
  • Monosaccharide
  • Oxane
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Hemiacetal
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS6-O-p-Coumaroyl-D-glucose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05mt-5893000000-998fcff19071289fede2Spectrum
Predicted GC-MS6-O-p-Coumaroyl-D-glucose, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-1120119000-5dc6c7a7c0dd4ee8e445Spectrum
Predicted GC-MS6-O-p-Coumaroyl-D-glucose, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06vj-0917000000-7db8935cb4ffadb911a42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ot-0901000000-5ca7c45dc336ba2edc032016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kb-3910000000-1c5db3f1bce3cb6c83ea2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fs-0923000000-f7eb18d99d36ffd709152016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-0900000000-f90199b781f2bc1d1a232016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dj-3900000000-5da2853dede406e085c12016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-07y3-2922000000-71cbe557453f0ab269732021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066u-8920000000-62edaf690bf0621db7ab2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-3910000000-3a146900de295f644a592021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052b-0925000000-1d0330a8e6762e8c5dc22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014s-1950000000-4e4be3666903b744ba8e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1910000000-5641e6875c0d259a0f3f2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39169
CRC / DFC (Dictionary of Food Compounds) IDLMK40-E:LMK41-F
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference