Showing metabocard for 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate (BMDB0096175)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:02:26 UTC
Update Date2020-04-22 18:56:32 UTC
BMDB IDBMDB0096175
Secondary Accession Numbers
  • BMDB96175
Metabolite Identification
Common Name4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate
Description4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are fatty acids in which the chain bears an hydroxyl group.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-Hydroxy-5-(dihydroxyphenyl)-valerate-O-methyl-O-sulfateGenerator
4-Hydroxy-5-(dihydroxyphenyl)-valerate-O-methyl-O-sulphateGenerator
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulfuric acidGenerator
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphuric acidGenerator
({[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxy)sulfonateGenerator
({[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxy)sulphonateGenerator
({[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxy)sulphonic acidGenerator
Chemical FormulaC12H16O9S
Average Molecular Weight336.315
Monoisotopic Molecular Weight336.0515028
IUPAC Name({[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxy)sulfonic acid
Traditional Name{[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxysulfonic acid
CAS Registry NumberNot Available
SMILES
OC(CCC(=O)OCOS(O)(=O)=O)CC1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C12H16O9S/c13-9(5-8-1-3-10(14)11(15)6-8)2-4-12(16)20-7-21-22(17,18)19/h1,3,6,9,13-15H,2,4-5,7H2,(H,17,18,19)
InChI KeyYDBDCESYCNBVOY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Fatty acyl
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Carboxylic acid ester
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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-0.56ALOGPS
logP-1.2ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area150.59 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity72.66 m³·mol⁻¹ChemAxon
Polarizability31.54 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0059977
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 Compound124202066
PDB IDNot Available
ChEBI ID88681
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available