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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:49:44 UTC
Update Date2019-07-23 06:15:01 UTC
HMDB IDHMDB0034051
Secondary Accession Numbers
  • HMDB34051
Metabolite Identification
Common Name6-Galloylglucose
Description6-Galloylglucose is found in green vegetables. 6-Galloylglucose is isolated from commercial rhubarb.
Structure
Data?1563862501
Synonyms
ValueSource
Methyl 6-O-digalloyl-b-D-glucopyranosideHMDB
Chemical FormulaC13H16O10
Average Molecular Weight332.2601
Monoisotopic Molecular Weight332.074346732
IUPAC Name2-[2-(dimethylamino)ethoxy]-3-phenyl-4H-pyrazino[1,2-a]pyrimidin-4-one hydrobromide
Traditional Name2-[2-(dimethylamino)ethoxy]-3-phenylpyrazino[1,2-a]pyrimidin-4-one hydrobromide
CAS Registry Number34781-46-9
SMILES
OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2
InChI KeyVGVDLJNNDOFWKT-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidones
Alternative Parents
Substituents
  • Alkyl aryl ether
  • Pyrimidone
  • Monocyclic benzene moiety
  • Pyrazine
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous ester
  • Lactam
  • Tertiary amine
  • Tertiary aliphatic amine
  • Ether
  • Azacycle
  • Amine
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Hydrobromide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point166 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility19.4 g/LALOGPS
logP2.16ChemAxon
pKa (Strongest Basic)8.72ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.5 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity97.97 m³·mol⁻¹ChemAxon
Polarizability33.14 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0hh9-0908000000-f18ec97feeb31733704cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w2a-0902000000-1c2da31d652cb11cdf20JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-2910000000-9c5ae2ea116a11be1c64JSpectraViewer | 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 IDFDB018911
KNApSAcK IDNot Available
Chemspider ID80167
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound88847
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.. .

Enzymes

General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
6-Galloylglucose → 6-(2,3-dihydroxy-5-{[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]carbonyl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
6-Galloylglucose → 6-(2,6-dihydroxy-4-{[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]carbonyl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
General function:
sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:
SULT1A3
Uniprot ID:
P0DMM9
Molecular weight:
34195.96
Reactions
6-Galloylglucose → (2,6-dihydroxy-4-{[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]carbonyl}phenyl)oxidanesulfonic aciddetails