Showing metabocard for Dihydronaringenin-O-sulphate (BMDB0096193)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:02:43 UTC
Update Date2020-04-22 18:56:38 UTC
BMDB IDBMDB0096193
Secondary Accession Numbers
  • BMDB96193
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
Thumb
MOLSDFPDBSMILESInChI
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
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
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
logP0.61ALOGPS
logP3.42ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area141.36 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity83.7 m³·mol⁻¹ChemAxon
Polarizability33.04 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1931000000-7cfbde85985bacf11d2aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0a4i-2333490000-af36a402cde99e4247a5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0209000000-2d253cd3ca91ab9a8a8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0952000000-2a7b3101afc15f8a2007View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0059-3930000000-6a717fa9a498992ac249View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0109000000-5b7b683ce96007f5e99cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ufr-1709000000-81a719da40402e4a4853View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-005d-9721000000-318496c81d0e836fb40eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0119000000-105a8fcdd518fc07178aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-0933000000-91c576280ffb07f0ca35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-3900000000-ad3b580d924d838c452fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0179000000-1465eb111678dd0856e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gyk-0950000000-eb5518d6e5302bf817f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-1910000000-c85dfd3ff12838bf6947View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0059996
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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available