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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-13 01:42:09 UTC
Update Date2019-11-12 17:20:18 UTC
HMDB IDHMDB0125408
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy}oxane-2-carboxylic acid
Description3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy}oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(4-hydroxyphenyl)-2-oxopropanoic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aliphatic-acyl-O-glucuronidation reaction. This aliphatic-acyl-O-glucuronidation occurs in humans.
Structure
Data?1563874970
Synonyms
ValueSource
3,4,5-Trihydroxy-6-{[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy}oxane-2-carboxylateGenerator
Chemical FormulaC15H16O10
Average Molecular Weight356.283
Monoisotopic Molecular Weight356.074346715
IUPAC Name3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy}oxane-2-carboxylic acid
Traditional Name3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC1C(O)C(OC(=O)C(=O)CC2=CC=C(O)C=C2)OC(C1O)C(O)=O
InChI Identifier
InChI=1S/C15H16O10/c16-7-3-1-6(2-4-7)5-8(17)14(23)25-15-11(20)9(18)10(19)12(24-15)13(21)22/h1-4,9-12,15-16,18-20H,5H2,(H,21,22)
InChI KeyQKRHJOUKLLLOIO-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glucuronides
Alternative Parents
Substituents
  • 1-o-glucuronide
  • O-glucuronide
  • Phenylpyruvate
  • 1-hydroxy-2-unsubstituted benzenoid
  • Beta-hydroxy acid
  • Fatty acid ester
  • Phenol
  • Alpha-keto acid
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Keto acid
  • Monosaccharide
  • Fatty acyl
  • Oxane
  • Benzenoid
  • Pyran
  • Ketone
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP-0.46ALOGPS
logP-0.12ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.1ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area170.82 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity76.99 m³·mol⁻¹ChemAxon
Polarizability32.25 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-0a6r-1790012000-99c6bfd87a680a3dafa9JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052r-5911000000-04158796dd59ab8fa72eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0bwi-0902000000-a40b1999ec8a14465174JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bwi-0901000000-04abbc1402da0c4ac0dbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-3900000000-c753c9a62b1b360fd4fdJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08i0-1902000000-2b8f554aba2eb62d26ebJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-1900000000-450fc59393e63fc78870JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06sj-3900000000-ae81466b693a5875423fJSpectraViewer
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
Food Biomarker OntologyNot Available
VMH 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.