You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version3.6
Creation Date2012-09-12 00:40:07 UTC
Update Date2013-02-09 00:58:43 UTC
HMDB IDHMDB39271
Secondary Accession NumbersNone
Metabolite Identification
Common NameGranatin A
DescriptionGranatin A is found in fruits. Granatin A is a major tannin constituent isolated from the leaves of Punica granatum (pomegranate).
Structure
Thumb
Synonyms
  1. 1,6-(S)-Hexahydroxydiphenoyl-2,4-(S)-dehydrohexahydroxydiphenoyl-b-D-glucopyranose
Chemical FormulaC34H24O22
Average Molecular Weight784.5412
Monoisotopic Molecular Weight784.075922452
IUPAC Name6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1^{2,19}.1^{27,31}.0^{4,9}.0^{10,15}.0^{23,28}.0^{29,34}]nonatriaconta-4,6,8,10,12,14,23(28),24,26,33-decaene-3,16,22,32,35-pentone
Traditional Name6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1^{2,19}.1^{27,31}.0^{4,9}.0^{10,15}.0^{23,28}.0^{29,34}]nonatriaconta-4,6,8,10,12,14,23(28),24,26,33-decaene-3,16,22,32,35-pentone
CAS Registry Number73683-70-2
SMILES
OC1C2OC(=O)C3=CC(O)=C(O)C4=C3C3C(=CC(=O)C(O)(O4)C3(O)O)C(=O)OC1C1OC2COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C1=O
InChI Identifier
InChI=1S/C34H24O22/c35-10-1-6-15(23(43)20(10)40)16-7(2-11(36)21(41)24(16)44)30(46)52-5-13-26-25(45)29(28(53-13)19(6)39)55-32(48)9-4-14(38)34(51)33(49,50)18(9)17-8(31(47)54-26)3-12(37)22(42)27(17)56-34/h1-4,13,18,25-26,28-29,35-37,40-45,49-51H,5H2
InChI KeyBEAQEKRAXFQCBO-UHFFFAOYSA-N
Chemical Taxonomy
KingdomOrganic Compounds
Super ClassTannins
ClassHydrolyzable Tannins
Sub ClassN/A
Other Descriptors
  • Aromatic Heteropolycyclic Compounds
Substituents
  • 1,2 Diphenol
  • Benzopyran
  • Carbonyl Hydrate
  • Carboxylic Acid Ester
  • Chromane
  • Cyclohexene
  • Dialkyl Ether
  • Dicarboxylic Acid Derivative
  • Gallic Acid Derivative
  • Gallic Acid Derivative
  • Hemiacetal
  • Hydroxybenzoic Acid
  • Ketone
  • Lactone
  • Oxane
  • Phenol
  • Phenol Derivative
  • Pyran
  • Pyrogallol Derivative
  • Resorcinol
  • Secondary Alcohol
Direct ParentHydrolyzable Tannins
Ontology
StatusExpected and Not Quantified
Origin
  • Food
Biofunction
  • Nutrient
Application
  • Nutrient
Cellular locations
  • Cytoplasm
  • Extracellular
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 Solubility13.4ALOGPS
logP1.48ALOGPS
logP0.13ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)5.65ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area374.26 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity173.59 m3·mol-1ChemAxon
Polarizability67.84 Å3ChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB018813
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB39271
Metagene LinkHMDB39271
METLIN IDNot Available
PubChem CompoundNot Available
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.