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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-10-08 20:15:29 UTC
Update Date2022-03-07 03:18:12 UTC
HMDB IDHMDB0166846
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthyl gallate 3-glucuronide
DescriptionEthyl gallate 3-glucuronide belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either (1) galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units, or (2) at least two galloyl units C-C coupled to each other and without a glycosidically linked catechin unit. Ethyl gallate 3-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
Ethyl gallic acid 3-glucuronideGenerator
(2S,3S,4S,5R,6S)-6-[5-(Ethoxycarbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylateHMDB
Ethyl gallate 3-O-beta-D-glucuronopyranosideHMDB
Ethyl gallate 3-O-glucuronideHMDB
Ethyl gallate 3-O-β-D-glucuronopyranosideHMDB
Ethyl gallate glucuronideHMDB
Ethyl gallate monoglucuronideHMDB
Ethylgallate 3-O-beta-D-glucuronopyranosideHMDB
Ethylgallate 3-O-glucuronideHMDB
Ethylgallate 3-O-β-D-glucuronopyranosideHMDB
Ethylgallate 3-glucuronideHMDB
Ethylgallate glucuronideHMDB
Ethylgallate monoglucuronideHMDB
Ethyl gallate 3-glucuronideHMDB
Chemical FormulaC15H18O11
Average Molecular Weight374.298
Monoisotopic Molecular Weight374.0849114
IUPAC Name(2S,3S,4S,5R,6S)-6-[5-(ethoxycarbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-6-[5-(ethoxycarbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry Number1456546-87-4
SMILES
CCOC(=O)C1=CC(O)=C(O)C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C1
InChI Identifier
InChI=1S/C15H18O11/c1-2-24-14(23)5-3-6(16)8(17)7(4-5)25-15-11(20)9(18)10(19)12(26-15)13(21)22/h3-4,9-12,15-20H,2H2,1H3,(H,21,22)/t9-,10-,11+,12-,15+/m0/s1
InChI KeyAYYKZKTZUDGRGL-QKZHPOIUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassHydrolyzable tannins
Direct ParentHydrolyzable tannins
Alternative Parents
Substituents
  • Hydrolyzable tannin
  • Phenolic glycoside
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • Hexose monosaccharide
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • O-glycosyl compound
  • Dihydroxybenzoic acid
  • Glycosyl compound
  • Benzoate ester
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Phenol ether
  • Catechol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Beta-hydroxy acid
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093706
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound156908320
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available