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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:32:49 UTC
Update Date2019-07-23 06:28:47 UTC
HMDB IDHMDB0039177
Secondary Accession Numbers
  • HMDB39177
Metabolite Identification
Common Name1-O-Galloylglycerol
Description1-O-Galloylglycerol is found in garden rhubarb. 1-O-Galloylglycerol is isolated from commercial rhubarb.
Structure
Data?1563863327
SynonymsNot Available
Chemical FormulaC10H12O7
Average Molecular Weight244.1981
Monoisotopic Molecular Weight244.058302738
IUPAC Name2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate
Traditional Name2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate
CAS Registry Number87087-60-3
SMILES
OCC(O)COC(=O)C1=CC(O)=C(O)C(O)=C1
InChI Identifier
InChI=1S/C10H12O7/c11-3-6(12)4-17-10(16)5-1-7(13)9(15)8(14)2-5/h1-2,6,11-15H,3-4H2
InChI KeyPDEQYQCQYAQJPN-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
  • Monoacylglycerol
  • 1-acyl-sn-glycerol
  • Benzoate ester
  • Pyrogallol derivative
  • Benzylether
  • Benzenetriol
  • Monoradylglycerol
  • 1,2-diphenol
  • Benzoyl
  • Glycerolipid
  • Phenol
  • Secondary alcohol
  • Polyol
  • Carboxylic acid ester
  • 1,2-diol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point188 - 190 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.82 g/LALOGPS
logP-0.62ALOGPS
logP-0.25ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)8.11ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.28 m³·mol⁻¹ChemAxon
Polarizability22.83 ųChemAxon
Number of Rings1ChemAxon
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-9800000000-1ea2442e365d08818cddJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positivesplash10-01b9-4249080000-71636fa09594b4b7b552JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-5590000000-b397088935eff902432fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9640000000-c877810f94caed5d02e0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zi0-7900000000-c52e6ff56731479d7d3fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kf-2970000000-ef7a859519c213e9502cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-3910000000-4118d0d6f9e41c841e98JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00or-4900000000-bed3c4b537e33aca4e7bJSpectraViewer | 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 IDFDB018705
KNApSAcK IDNot Available
Chemspider ID4476324
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5317465
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.. .