Granatin B (CHEM030895)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:14:48 UTC
Update Date2016-11-09 01:19:09 UTC
Accession NumberCHEM030895
Identification
Common NameGranatin B
ClassSmall Molecule
DescriptionGranatin B is found in fruits. Granatin B is isolated from pomegranate Punica granatum.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,16,17,18,21,22,23,34,35,39,39-Undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-8-yl 3,4,5-trihydroxybenzoic acidHMDB
Chemical FormulaC41H28O27
Average Molecular Mass952.645 g/mol
Monoisotopic Mass952.082 g/mol
CAS Registry Number77322-54-4
IUPAC Name1,16,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-8-yl 3,4,5-trihydroxybenzoate
Traditional Name1,16,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-8-yl 3,4,5-trihydroxybenzoate
SMILESOC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC3C2OC(=O)C2=CC(O)=C(O)C4=C2C2C(=CC(=O)C(O)(O4)C2(O)O)C(=O)OC13
InChI IdentifierInChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-37(57)11-5-17(46)27(51)31-22(11)23-12(38(58)66-33)6-19(47)41(61,68-31)40(23,59)60)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2
InChI KeyOYPBFXPEIVEPRY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassHydrolyzable tannins
Direct ParentHydrolyzable tannins
Alternative Parents
Substituents
  • Hydrolyzable tannin
  • Pentacarboxylic acid or derivatives
  • Macrolide
  • Galloyl ester
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Dihydroxybenzoic acid
  • Benzopyran
  • 1-benzopyran
  • Chromane
  • Benzoate ester
  • Benzoic acid or derivatives
  • Pyrogallol derivative
  • Benzenetriol
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Cyclohexenone
  • Benzenoid
  • Monocyclic benzene moiety
  • Monosaccharide
  • Oxane
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Ketone
  • Hemiacetal
  • Lactone
  • Carboxylic acid ester
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Carbonyl hydrate
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.7 g/LALOGPS
logP2.36ALOGPS
logP2.2ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)5.65ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area450.25 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity210.56 m³·mol⁻¹ChemAxon
Polarizability84.33 ųChemAxon
Number of Rings9ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0902002102-9ce298519d685ec06419Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0910000101-967e080b1159e99e9c63Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fki-0249000000-a3efd189e07782ad7754Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uxr-0900000206-d53825a89fd872a09745Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900001402-ed294724b96389864aafSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0693-1975000200-7df866c31c90a2dfd3b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0000000609-2641da5ba2dcdb8d3bc0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uej-2900000666-ff3a2263668fdf34baccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kar-0100000911-c590af1cbb8730526dceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ue9-0500000609-44bd568f5a7e308c0971Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0700000339-73ba405cc9423c986c50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fr5-4200000942-3b6cfba9aeda744c97f5Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0037384
FooDB IDFDB016424
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkGranatin B
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131752181
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.