1,2'-Di-O-galloylhamamelofuranose (CHEM032696)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:37:41 UTC
Update Date2016-11-09 01:20:46 UTC
Accession NumberCHEM032696
Identification
Common Name1,2'-Di-O-galloylhamamelofuranose
ClassSmall Molecule
Description1,2'-Di-O-galloylhamamelofuranose is found in nuts. 1,2'-Di-O-galloylhamamelofuranose is isolated from the bark of Castanea crenata (Japanese chestnut).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[3,4-Dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxolan-3-yl]methyl 3,4,5-trihydroxybenzoic acidHMDB
Chemical FormulaC20H20O14
Average Molecular Mass484.364 g/mol
Monoisotopic Mass484.085 g/mol
CAS Registry Number90275-98-2
IUPAC Name3,4-dihydroxy-5-(hydroxymethyl)-3-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate
Traditional Name3,4-dihydroxy-5-(hydroxymethyl)-3-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate
SMILESOCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O
InChI IdentifierInChI=1S/C20H20O14/c21-5-13-16(28)20(31,6-32-17(29)7-1-9(22)14(26)10(23)2-7)19(33-13)34-18(30)8-3-11(24)15(27)12(25)4-8/h1-4,13,16,19,21-28,31H,5-6H2
InChI KeyYLVZUMVQGWGBQX-UHFFFAOYSA-N
Chemical Taxonomy
Description 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
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Benzoate ester
  • Pentose monosaccharide
  • Benzenetriol
  • Pyrogallol derivative
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Dicarboxylic acid or derivatives
  • Monosaccharide
  • Tetrahydrofuran
  • Tertiary alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Primary alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility1.18 g/LALOGPS
logP0.82ALOGPS
logP0.1ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)7.79ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area243.9 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity107.67 m³·mol⁻¹ChemAxon
Polarizability44.06 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ki6-9553300000-1224e055f30ed54e895eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0udi-3912102000-4ef61741d0d0f117d6bbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gbi-2625900000-6f396a9aa2113705d294Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxs-0923400000-fcda1d495b7741a737f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-3910000000-84f8e1524e09e1031212Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00lr-1632900000-f9b18c91dcc463d371f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gc0-0913200000-0eb10a1a04b6475802f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2911000000-418b02053b515fbe2bfdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03e9-0409300000-98734226d9ad629369a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0i2i-3902400000-5f97171b7314119e4d1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016r-1901100000-d705504736c2e09aa6b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0102900000-5422538f86cf4c1a9502Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-1903200000-66a86e7fe19b55cbffd1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zi1-4930500000-a404795347731f7c3adcSpectrum
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 IDHMDB0039367
FooDB IDFDB018926
Phenol Explorer IDNot Available
KNApSAcK IDC00055258
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014781
ChEBI IDNot Available
PubChem Compound ID131752619
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.