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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:26:31 UTC
Update Date2019-07-23 06:23:12 UTC
HMDB IDHMDB0037202
Secondary Accession Numbers
  • HMDB37202
Metabolite Identification
Common Name5-O-Galloyl-1,4-galactarolactone
Description5-O-Galloyl-1,4-galactarolactone is found in fruits. Consist. of the fruit of emblic (Phyllanthus emblica).
Structure
Data?1563862992
SynonymsNot Available
Chemical FormulaC13H12O11
Average Molecular Weight344.2278
Monoisotopic Molecular Weight344.037961226
IUPAC Name2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-(3,4,5-trihydroxybenzoyloxy)acetic acid
Traditional Name(3,4-dihydroxy-5-oxooxolan-2-yl)(3,4,5-trihydroxybenzoyloxy)acetic acid
CAS Registry NumberNot Available
SMILES
OC1C(O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O
InChI Identifier
InChI=1S/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)24-10(11(19)20)9-7(17)8(18)13(22)23-9/h1-2,7-10,14-18H,(H,19,20)
InChI KeySVYWZVZMBHFNGC-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentGalloyl esters
Alternative Parents
Substituents
  • Galloyl ester
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Benzoate ester
  • Pyrogallol derivative
  • Tricarboxylic acid or derivatives
  • Benzenetriol
  • Benzoyl
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Secondary alcohol
  • Lactone
  • 1,2-diol
  • Carboxylic acid ester
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Carboxylic acid
  • Polyol
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

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
Water Solubility8.95 g/LALOGPS
logP0.67ALOGPS
logP-0.84ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)2.61ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area191.05 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity70.41 m³·mol⁻¹ChemAxon
Polarizability29.41 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-4910000000-39b6a159bce1d10d0e7bJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-0100-8523194000-0a9675fd4f310a308c15JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-0938000000-b300d527f378500da6ccJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fb9-0903000000-64613f22238b0587de96JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-3900000000-605cf7205ed029cfd80fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00ou-2964000000-55ad9683bc86e439eb29JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-0910000000-ef8d912dff7e99febd94JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016r-2900000000-35e50e8a1530c9921409JSpectraViewer | MoNA
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
FoodDB IDFDB016207
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound59235421
PDB IDNot Available
ChEBI 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.. .