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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-16 23:14:25 UTC
Update Date2019-07-23 09:53:42 UTC
HMDB IDHMDB0130253
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,4,5-trihydroxy-6-{4-[3-oxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]phenoxy}oxane-2-carboxylic acid
Description3,4,5-trihydroxy-6-{4-[3-oxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]phenoxy}oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(4-hydroxyphenyl)-1-(2,3,4,6-tetrahydroxyphenyl)propan-1-one. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.
Structure
Data?1563875622
Synonyms
ValueSource
3,4,5-Trihydroxy-6-{4-[3-oxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]phenoxy}oxane-2-carboxylateGenerator
Chemical FormulaC21H22O12
Average Molecular Weight466.395
Monoisotopic Molecular Weight466.111126148
IUPAC Name3,4,5-trihydroxy-6-{4-[3-oxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]phenoxy}oxane-2-carboxylic acid
Traditional Name3,4,5-trihydroxy-6-{4-[3-oxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]phenoxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC1C(O)C(OC2=CC=C(CCC(=O)C3=C(O)C(O)=C(O)C=C3O)C=C2)OC(C1O)C(O)=O
InChI Identifier
InChI=1S/C21H22O12/c22-10(13-11(23)7-12(24)14(25)15(13)26)6-3-8-1-4-9(5-2-8)32-21-18(29)16(27)17(28)19(33-21)20(30)31/h1-2,4-5,7,16-19,21,23-29H,3,6H2,(H,30,31)
InChI KeyRXOUSSLDPXRDIG-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP1.1ALOGPS
logP1.64ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.25ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area214.44 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity107.7 m³·mol⁻¹ChemAxon
Polarizability44.66 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aov-9526300000-1d17ebb161a20e49116eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kg-0380900000-bfd049ff2f45e4f477d4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r6-0960000000-19c19470eb3ff0b69084JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06dl-0930000000-24456d8da3506b1faa9aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-1340900000-866ce9ceca03dae182f6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-2970400000-6f3e1a368cb425f01b51JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001c-4980000000-34604f80e604e255ddacJSpectraViewer | MoNA
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
FoodDB 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
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.