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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-16 14:26:25 UTC
Update Date2019-11-12 17:21:58 UTC
HMDB IDHMDB0129360
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(2,4,5-trihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
Description2-(2,4,5-trihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one belongs to the class of organic compounds known as alpha-methyldeoxybenzoin flavonoids. These are flavonoids with a structure based on a 1,2-diphenyl-2-propan-2-one. 2-(2,4,5-trihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-(2,4,5-trihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5,7-dihydroxy-3-(2,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-one. It is generated by unspecified-gutmicro enzyme via an isoflavanone-c-ring-fission reaction. This isoflavanone-c-ring-fission occurs in human gut microbiota.
Structure
Data?1563875505
SynonymsNot Available
Chemical FormulaC15H14O7
Average Molecular Weight306.27
Monoisotopic Molecular Weight306.073952791
IUPAC Name2-(2,4,5-trihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
Traditional Name2-(2,4,5-trihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
CAS Registry NumberNot Available
SMILES
CC(C(=O)C1=C(O)C=C(O)C=C1O)C1=CC(O)=C(O)C=C1O
InChI Identifier
InChI=1S/C15H14O7/c1-6(8-4-10(18)11(19)5-9(8)17)15(22)14-12(20)2-7(16)3-13(14)21/h2-6,16-21H,1H3
InChI KeyHXFAWMISZQVNRL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha-methyldeoxybenzoin flavonoids. These are flavonoids with a structure based on a 1,2-diphenyl-2-propan-2-one.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassAlpha-methyldeoxybenzoin flavonoids
Sub ClassNot Available
Direct ParentAlpha-methyldeoxybenzoin flavonoids
Alternative Parents
Substituents
  • Alpha-methyldeoxybenzoin flavonoid
  • Stilbene
  • Alkyl-phenylketone
  • Acylphloroglucinol derivative
  • Hydroxyquinol derivative
  • Phenylpropane
  • Phloroglucinol derivative
  • Benzenetriol
  • Phenylketone
  • Aryl ketone
  • Benzoyl
  • Aryl alkyl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Ketone
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP1.82ALOGPS
logP3.39ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)7.93ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area138.45 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity77.64 m³·mol⁻¹ChemAxon
Polarizability28.45 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positivesplash10-0udi-2241029000-3c60bd837974478df9c3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0900000000-64283f0d2a9e151b7410Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0329000000-49ea408f8d4f32303d19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ugi-0921000000-08a376ee90c99c94e65cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-2920000000-2f80c92940fc662418c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0219000000-5326ec14043c2ba8c618Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0901000000-6104943958426526cc91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2910000000-36179c014e6ffc968988Spectrum
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 Compound131835620
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.