Epigallocatechin 3-sulfate (CHEM040903)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:04:14 UTC
Update Date2016-11-09 01:22:21 UTC
Accession NumberCHEM040903
Identification
Common NameEpigallocatechin 3-sulfate
ClassSmall Molecule
DescriptionA human metabolite taken as a putative food compound of mammalian origin [HMDB]
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Epigallocatechin 3-sulfuric acidGenerator
Epigallocatechin 3-sulphateGenerator
Epigallocatechin 3-sulphuric acidGenerator
Chemical FormulaC15H13O10S
Average Molecular Mass385.323 g/mol
Monoisotopic Mass385.023 g/mol
CAS Registry NumberNot Available
IUPAC Name(2R,3R)-6,8-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl sulfate
Traditional Name(2R,3R)-6,8-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl sulfate
SMILESOC1=CC2=C(O[C@@H]([C@@H](C2)OS([O-])(=O)=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1
InChI IdentifierInChI=1S/C15H14O10S/c16-8-1-6-4-12(25-26(21,22)23)15(24-14(6)11(19)5-8)7-2-9(17)13(20)10(18)3-7/h1-3,5,12,15-20H,4H2,(H,21,22,23)/p-1/t12-,15-/m1/s1
InChI KeyPFNBTZIECYHRTC-IUODEOHRSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3-sulfated flavonoids. These are flavonoids that are sulfated at the 3-ring position of the flavonoid skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassSulfated flavonoids
Direct Parent3-sulfated flavonoids
Alternative Parents
Substituents
  • 3-sulfated flavonoid
  • Hydroxyflavonoid
  • Flavan-3-ol
  • 8-hydroxyflavonoid
  • 6-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Flavan
  • 1-benzopyran
  • Benzopyran
  • Chromane
  • Pyrogallol derivative
  • Benzenetriol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Organic sulfuric acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.54 g/LALOGPS
logP1.2ALOGPS
logP1.55ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area176.81 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity84.85 m³·mol⁻¹ChemAxon
Polarizability34.17 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0019000000-d23675a96e9da813f4c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pbi-0439000000-d2472e812e86e561479aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00c0-3920000000-6a2d7d8a8670e7efaa17Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDFDB029078
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available