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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-13 00:26:49 UTC
Update Date2019-11-12 17:20:14 UTC
HMDB IDHMDB0125197
Secondary Accession NumbersNone
Metabolite Identification
Common Name[3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)oxidanium
Description[3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5h-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)oxidanium is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of [3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5h-chromen-3-yl]oxy}-6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)oxidanium. It is generated by Liver carboxylesterase 1 (P23141) enzyme via a hydrolysis-of-carboxylic-acid-ester-pattern1 reaction. This hydrolysis-of-carboxylic-acid-ester-pattern1 occurs in humans and human gut microbiota.
Structure
Data?1563874944
SynonymsNot Available
Chemical FormulaC36H37O19
Average Molecular Weight773.672
Monoisotopic Molecular Weight773.192355392
IUPAC Name[3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)oxidanium
Traditional Name[3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({6-[(2-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)oxidanium
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2=C(OC3=CC(O)=CC(=O)C3=C2)C2=CC(O)=C(O)C=C2)C(OC2OC(C[O+]=C(O)C=CC3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O
InChI Identifier
InChI=1S/C36H36O19/c37-12-25-28(45)31(48)34(55-35-32(49)30(47)29(46)26(54-35)13-50-27(44)6-2-14-1-4-18(39)21(42)7-14)36(53-25)52-24-11-17-20(41)9-16(38)10-23(17)51-33(24)15-3-5-19(40)22(43)8-15/h1-11,25-26,28-32,34-37,45-49H,12-13H2,(H5-,38,39,40,41,42,43,44)/p+1
InChI KeyNIQSOGMRKTZUNY-UHFFFAOYSA-O
Chemical Taxonomy
Description belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid 3-O-p-coumaroyl glycosides
Alternative Parents
Substituents
  • Flavonoid 3-o-6-p-coumaroyl-glycoside
  • Flavonoid-3-o-glycoside
  • Hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Cinnamic acid
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid
  • O-glycosyl compound
  • Disaccharide
  • Glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Styrene
  • Catechol
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Oxane
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Acetal
  • Carboximidic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Alcohol
  • Organic oxide
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.45ALOGPS
logP-6.8ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)-3.1ChemAxon
pKa (Strongest Basic)2.55ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area340.12 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity199.9 m³·mol⁻¹ChemAxon
Polarizability74.56 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053i-0491600400-ef900d74d8379a878100Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0290300100-f882e6e46fc6a68d9969Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0079-0970000000-fc30ffa461774c284639Spectrum
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 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.