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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:07:25 UTC
Update Date2022-03-07 02:55:07 UTC
HMDB IDHMDB0036935
Secondary Accession Numbers
  • HMDB36935
Metabolite Identification
Common NameDimethyl 2-galloylgalactarate
DescriptionDimethyl 2-galloylgalactarate belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. Dimethyl 2-galloylgalactarate has been detected, but not quantified in, fruits. This could make dimethyl 2-galloylgalactarate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dimethyl 2-galloylgalactarate.
Structure
Data?1563862952
Synonyms
ValueSource
Dimethyl 2-galloylgalactaric acidGenerator
1,6-Dimethyl 2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acidGenerator
Chemical FormulaC15H18O12
Average Molecular Weight390.2962
Monoisotopic Molecular Weight390.07982604
IUPAC Name1,6-dimethyl 2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioate
Traditional Name1,6-dimethyl 2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioate
CAS Registry NumberNot Available
SMILES
COC(=O)C(O)C(O)C(O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)OC
InChI Identifier
InChI=1S/C15H18O12/c1-25-14(23)11(21)9(19)10(20)12(15(24)26-2)27-13(22)5-3-6(16)8(18)7(17)4-5/h3-4,9-12,16-21H,1-2H3
InChI KeyFUZPULBJXZQHRK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentGlucuronic acid derivatives
Alternative Parents
Substituents
  • Glucuronic acid or derivatives
  • Galloyl ester
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Benzoate ester
  • Benzenetriol
  • Benzoic acid or derivatives
  • Pyrogallol derivative
  • Tricarboxylic acid or derivatives
  • Benzoyl
  • Fatty acid ester
  • Beta-hydroxy acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Monosaccharide
  • Hydroxy acid
  • Methyl ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Polyol
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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 Locations
  • Cytoplasm
  • Extracellular
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 IDFDB015904
KNApSAcK IDNot Available
Chemspider ID35014325
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85208222
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .