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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-04-09 21:18:38 UTC
Update Date2019-07-23 07:13:22 UTC
HMDB IDHMDB0059996
Secondary Accession Numbers
  • HMDB59996
Metabolite Identification
Common NameDihydronaringenin-O-sulphate
DescriptionDihydronaringenin-O-sulphate, also known as dihydronaringenin-O-sulfuric acid, belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Dihydronaringenin-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563866002
Synonyms
ValueSource
Dihydronaringenin-O-sulfateGenerator
Dihydronaringenin-O-sulfuric acidGenerator
Dihydronaringenin-O-sulphuric acidGenerator
{4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulfonateGenerator
{4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulphonateGenerator
{4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulphonic acidGenerator
Chemical FormulaC15H14O8S
Average Molecular Weight354.332
Monoisotopic Molecular Weight354.040938114
IUPAC Name{4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulfonic acid
Traditional Name{4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=CC(O)=C(C(=O)CCC2=CC=C(OS(O)(=O)=O)C=C2)C(O)=C1
InChI Identifier
InChI=1S/C15H14O8S/c16-10-7-13(18)15(14(19)8-10)12(17)6-3-9-1-4-11(5-2-9)23-24(20,21)22/h1-2,4-5,7-8,16,18-19H,3,6H2,(H,20,21,22)
InChI KeyIKBKWHISHDVLNO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassChalcones and dihydrochalcones
Direct Parent2'-Hydroxy-dihydrochalcones
Alternative Parents
Substituents
  • 2'-hydroxy-dihydrochalcone
  • Cinnamylphenol
  • Alkyl-phenylketone
  • Phenylsulfate
  • Butyrophenone
  • Acylphloroglucinol derivative
  • Arylsulfate
  • Phloroglucinol derivative
  • Phenylketone
  • Benzenetriol
  • Phenoxy compound
  • Benzoyl
  • Aryl ketone
  • Aryl alkyl ketone
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Benzenoid
  • Vinylogous acid
  • Organic sulfuric acid or derivatives
  • Ketone
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleNormal details
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 Compound122231132
PDB IDNot Available
ChEBI ID88749
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]