Human Metabolome Database Version 3.5

Showing metabocard for Granatin A (HMDB39271)

Record Information
Version 3.5
Creation Date 2012-09-11 18:40:07 -0600
Update Date 2013-02-08 17:58:43 -0700
HMDB ID HMDB39271
Secondary Accession Numbers None
Metabolite Identification
Common Name Granatin A
Description Granatin A is found in fruits. Granatin A is a major tannin constituent isolated from the leaves of Punica granatum (pomegranate).
Structure Thumb
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Display: 2D Structure | 3D Structure
Synonyms
  1. 1,6-(S)-Hexahydroxydiphenoyl-2,4-(S)-dehydrohexahydroxydiphenoyl-b-D-glucopyranose
Chemical Formula C34H24O22
Average Molecular Weight 784.5412
Monoisotopic Molecular Weight 784.075922452
IUPAC Name 6,7,8,11,12,13,25,26,30,30,31,37-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 IUPAC Name 6,7,8,11,12,13,25,26,30,30,31,37-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 Number 73683-70-2
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 Key BEAQEKRAXFQCBO-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Tannins
Class Hydrolyzable Tannins
Sub Class N/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 Parent Hydrolyzable Tannins
Ontology
Status Expected and Not Quantified
Origin
  • Food
Biofunction
  • Nutrient
Application
  • Nutrient
Cellular locations
  • Cytoplasm
  • Extracellular
Physical Properties
State Not Available
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 13.4 g/L ALOGPS
LogP 1.48 ALOGPS
LogP 0.13 ChemAxon
LogS -1.77 ALOGPS
pKa (strongest acidic) 5.65 ChemAxon
pKa (strongest basic) -5.6 ChemAxon
Hydrogen Acceptor Count 19 ChemAxon
Hydrogen Donor Count 12 ChemAxon
Polar Surface Area 374.26 A2 ChemAxon
Rotatable Bond Count 0 ChemAxon
Refractivity 173.59 ChemAxon
Polarizability 67.84 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge -2 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
DrugBank Metabolite ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB018813
KNApSAcK ID Not Available
Chemspider ID Not Available
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB39271 Link_out
Metagene Link HMDB39271 Link_out
METLIN ID Not Available
PubChem Compound Not Available
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not 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.