Record Information
Version1.0
Creation date2020-04-06 11:10:28 UTC
Update date2020-04-06 23:43:20 UTC
Primary IDFDB111698
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide
Description4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility4.2 g/LALOGPS
logP-0.48ALOGPS
logP-1.2ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.15ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area223.67 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity96.93 m³·mol⁻¹ChemAxon
Polarizability42.71 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H24O13
IUPAC name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methoxy)oxane-2-carboxylic acid
InChI IdentifierInChI=1S/C18H24O13/c19-8(3-7-4-9(20)12(23)10(21)5-7)1-2-11(22)29-6-30-18-15(26)13(24)14(25)16(31-18)17(27)28/h4-5,8,13-16,18-21,23-26H,1-3,6H2,(H,27,28)/t8?,13-,14-,15+,16-,18+/m0/s1
InChI KeyGDEQVTXLETYPCM-GELMFUDPSA-N
Isomeric SMILESOC(CCC(=O)OCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC1=CC(O)=C(O)C(O)=C1
Average Molecular Weight448.3754
Monoisotopic Molecular Weight448.121690854
Classification
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-053i-8925400000-f4bef3e7f6f30cebd905Spectrum
Predicted GC-MS4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f6t-7455139000-118dd25dcfbd431b78ffSpectrum
Predicted GC-MS4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0390200000-bd56b05a096c085ec2662017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-2590100000-e4f5b1fa6a4c6cc2bb1f2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004r-5940000000-5c1cc02f42273992fb072017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1190300000-3efe41f88bb44527f6722017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fml-2790100000-853c995246b0e6101d2f2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0229-9550000000-f630e436fba5d31f80bf2017-10-06View 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 IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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
Processing...
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