Showing metabocard for Ferulic acid 4-O-sulfate (BMDB0096114)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:01:26 UTC
Update Date2020-04-22 18:56:09 UTC
BMDB IDBMDB0096114
Secondary Accession Numbers
  • BMDB96114
Metabolite Identification
Common NameFerulic acid 4-O-sulfate
DescriptionFerulic acid 4-O-sulfate, also known as ferulate sulfate or ferulic acid sulfuric acid, belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review a small amount of articles have been published on Ferulic acid 4-O-sulfate.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Ferulic acid sulfateChEBI
Ferulate sulfateGenerator
Ferulate sulphateGenerator
Ferulic acid sulfuric acidGenerator
Ferulic acid sulphuric acidGenerator
Ferulate 4-O-sulfateGenerator
Ferulate 4-O-sulphateGenerator
Ferulic acid 4-O-sulfuric acidGenerator
Ferulic acid 4-O-sulphuric acidGenerator
Ferulate 4-sulfateGenerator, HMDB, HMDB
Ferulate 4-sulphateGenerator, HMDB, HMDB
Ferulic acid 4-sulfuric acidGenerator, HMDB, HMDB
Ferulic acid 4-sulphuric acidGenerator, HMDB, HMDB
(2E)-3-[3-Methoxy-4-(sulfooxy)phenyl]-2-propenoic acidHMDB
Ferulic acid 4-O-sulfateHMDB
Ferulic acid-4'-sulfateHMDB
(E)-Ferulic acid 4-O-sulfateHMDB
(E)-Ferulic acid-4'-sulfateHMDB
trans-Ferulic acid 4-O-sulfateHMDB
trans-Ferulic acid-4'-sulfateHMDB
Ferulic acid 4-sulfateHMDB
(E)-Ferulic acid 4-O-sulphateHMDB
(E)-Ferulic acid-4'-sulphateHMDB
(E)-Ferulic acid-4’-sulfateHMDB
(E)-Ferulic acid-4’-sulphateHMDB
Ferulic acid 4-O-sulphateHMDB
Ferulic acid 4-sulphateHMDB
Ferulic acid-4'-sulphateHMDB
Ferulic acid-4’-sulfateHMDB
Ferulic acid-4’-sulphateHMDB
trans-Ferulic acid 4-O-sulphateHMDB
trans-Ferulic acid-4'-sulphateHMDB
trans-Ferulic acid-4’-sulfateHMDB
trans-Ferulic acid-4’-sulphateHMDB
Chemical FormulaC10H10O7S
Average Molecular Weight274.247
Monoisotopic Molecular Weight274.014723364
IUPAC Name(2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid
Traditional Name(2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid
CAS Registry NumberNot Available
SMILES
COC1=C(OS(O)(=O)=O)C=CC(\C=C\C(O)=O)=C1
InChI Identifier
InChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+
InChI KeyPZPATWACAAOHTJ-HWKANZROSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acids and derivatives
Alternative Parents
Substituents
  • Cinnamic acid
  • Coumaric acid or derivatives
  • Phenylsulfate
  • Arylsulfate
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Styrene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • 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-0.32ALOGPS
logP1.2ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity61.5 m³·mol⁻¹ChemAxon
Polarizability24.7 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 IDHMDB0029200
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029900
KNApSAcK IDNot Available
Chemspider ID4878542
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6305574
PDB IDNot Available
ChEBI ID133508
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available