Cyanidin 3-O-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside) (CHEM023834)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:19:16 UTC
Update Date2016-11-09 01:17:47 UTC
Accession NumberCHEM023834
Identification
Common NameCyanidin 3-O-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC39H43O22
Average Molecular Mass863.746 g/mol
Monoisotopic Mass863.225 g/mol
CAS Registry NumberNot Available
IUPAC Name3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)-3-{[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium
Traditional Name3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)-3-{[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium
SMILESO[C@@H]1OC(CO[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)O[C@H](CO[C@@H]3O[C@H](COC(=O)C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O
InChI IdentifierInChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(52)55-12-25-27(45)30(48)33(51)38(60-25)56-13-26-28(46)31(49)35(54-11-24-29(47)32(50)37(53)58-24)39(61-26)59-23-10-18-20(43)8-17(41)9-22(18)57-34(23)15-3-6-19(42)21(44)7-15/h1-10,24-33,35,37-39,45-51,53H,11-13H2,(H4-,40,41,42,43,44,52)/p+1/t24?,25-,26-,27-,28+,29+,30+,31+,32-,33-,35-,37-,38-,39-/m1/s1
InChI KeyWHBJXPQTZNEYPW-QQEQYYRMSA-O
Chemical Taxonomy
Description belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentAnthocyanidin-3-O-glycosides
Alternative Parents
Substituents
  • Anthocyanidin-3-o-glycoside
  • Flavonoid-3-o-glycoside
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Anthocyanidin
  • P-hydroxybenzoic acid alkyl ester
  • P-hydroxybenzoic acid ester
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Benzoate ester
  • Benzopyran
  • 1-benzopyran
  • Benzoic acid or derivatives
  • Benzoyl
  • Catechol
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Oxane
  • Monocyclic benzene moiety
  • Benzenoid
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Secondary alcohol
  • Hemiacetal
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Ether
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Acetal
  • Oxacycle
  • Dialkyl ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organic oxygen compound
  • Organic cation
  • 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 Solubility0.88 g/LALOGPS
logP1.55ALOGPS
logP-0.7ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)6.38ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area357.81 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity206.92 m³·mol⁻¹ChemAxon
Polarizability82.24 ųChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0100000090-0ec7267f467ed1157dcdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0200000090-41413182562946b98268Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lr-4920000230-460f31eaebc2f35581acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0100000090-d0f2e67f1a79ac874cd5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xr-2400000190-bf0b6c82bdb707300f34Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f89-3900000000-d32395f58f048adee6eaSpectrum
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 IDHMDB0301886
FooDB IDFDB001575
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available