Quercetin 3-(6''''-ferulylsophorotrioside) (CHEM023819)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:18:48 UTC
Update Date2016-11-09 01:17:47 UTC
Accession NumberCHEM023819
Identification
Common NameQuercetin 3-(6''''-ferulylsophorotrioside)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-[[2-O-[2-O-[6-O-[3-(4-Hydroxy-3-methoxyphenyl)propenoyl]-b-D-glucopyranosyl]-b-D-glucopyranosyl]-b-D-glucopyranosyl]oxy]-3',4',5,7-tetrahydroxyflavoneGenerator
3-[[2-O-[2-O-[6-O-[3-(4-Hydroxy-3-methoxyphenyl)propenoyl]-β-D-glucopyranosyl]-β-D-glucopyranosyl]-β-D-glucopyranosyl]oxy]-3',4',5,7-tetrahydroxyflavoneGenerator
Chemical FormulaC43H48O25
Average Molecular Mass964.826 g/mol
Monoisotopic Mass964.248 g/mol
CAS Registry Number167638-66-6
IUPAC Name[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Name[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](OC5=C(OC6=CC(O)=CC(O)=C6C5=O)C5=CC(O)=C(O)C=C5)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=C1
InChI IdentifierInChI=1S/C43H48O25/c1-60-22-8-15(2-5-19(22)48)3-7-27(51)61-14-26-31(54)33(56)36(59)41(65-26)67-39-34(57)29(52)25(13-45)64-43(39)68-40-35(58)30(53)24(12-44)63-42(40)66-38-32(55)28-21(50)10-17(46)11-23(28)62-37(38)16-4-6-18(47)20(49)9-16/h2-11,24-26,29-31,33-36,39-50,52-54,56-59H,12-14H2,1H3/b7-3+/t24-,25-,26-,29-,30-,31-,33+,34+,35+,36-,39-,40-,41+,42+,43+/m1/s1
InChI KeyAZGSHRDQKXNYSL-BTTGAAGASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-3-O-glycosides
Alternative Parents
Substituents
  • Oligosaccharide
  • Flavonoid-3-o-glycoside
  • Flavone
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Cinnamic acid ester
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • Methoxyphenol
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Anisole
  • Catechol
  • Styrene
  • Alkyl aryl ether
  • Fatty acid ester
  • Pyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Oxane
  • Pyran
  • Benzenoid
  • Monocyclic benzene moiety
  • Fatty acyl
  • Heteroaromatic compound
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Ether
  • Polyol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Organic oxygen compound
  • 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 Solubility2.6 g/LALOGPS
logP0.92ALOGPS
logP-1.1ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)6.43ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area400.43 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity222.11 m³·mol⁻¹ChemAxon
Polarizability92.17 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, Positivesplash10-0v01-0329805104-1afc7fb5b6d563efbd63Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0329502000-08d2c2b96c09f1c12e6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0938301001-e5551c797b44bfc27cf6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0h04-0917422014-db8dd72541f5b0e5af85Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w4m-0916201002-b8a339194fc00c9ae151Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zi3-0937100000-aac0de6a4b0c0306af51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000002-42bd205077955096a7e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0vi0-0009000009-c6ca85fee381496cce68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0009000000-58b2754f892c40f07699Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000000009-89c3063e15fa6869036bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ik9-0005000009-8df3ba35a981294e38a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0019000001-897ce131d7c185e3a76fSpectrum
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 IDHMDB0301873
FooDB IDFDB001555
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID59696199
ChEBI IDNot Available
PubChem Compound ID44184105
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available