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Showing Compound Quercetin 3-(4-glucosylrhamnoside) (FDB017101)

Record Information
Version1.0
Creation date2010-04-08 22:12:50 UTC
Update date2019-11-26 03:14:12 UTC
Primary IDFDB017101
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameQuercetin 3-(4-glucosylrhamnoside)
DescriptionQuercetin 3-(4-glucosylrhamnoside) belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. Quercetin 3-(4-glucosylrhamnoside) is an extremely weak basic (essentially neutral) compound (based on its pKa). Quercetin 3-(4-glucosylrhamnoside) has been detected, but not quantified in, fruits and peachs. This could make quercetin 3-(4-glucosylrhamnoside) a potential biomarker for the consumption of these foods.
CAS Number59262-54-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility3.8 g/LALOGPS
logP0.18ALOGPS
logP-0.87ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)6.37ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area265.52 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity140.15 m³·mol⁻¹ChemAxon
Polarizability57 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC27H30O16
IUPAC name3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
InChI IdentifierInChI=1S/C27H30O16/c1-8-23(42-27-21(37)19(35)17(33)15(7-28)41-27)20(36)22(38)26(39-8)43-25-18(34)16-13(32)5-10(29)6-14(16)40-24(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-23,26-33,35-38H,7H2,1H3
InChI KeyCAENGMLSMONNBU-UHFFFAOYSA-N
Isomeric SMILESCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
Average Molecular Weight610.5175
Monoisotopic Molecular Weight610.153384912
Classification
Description Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentGlucuronic acid derivatives
Alternative Parents
Substituents
  • Glucuronic acid or derivatives
  • Galloyl ester
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Benzoate ester
  • Benzenetriol
  • Benzoic acid or derivatives
  • Tricarboxylic acid or derivatives
  • Pyrogallol derivative
  • Benzoyl
  • Phenol
  • Beta-hydroxy acid
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monosaccharide
  • Hydroxy acid
  • Benzenoid
  • Alpha-hydroxy acid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSQuercetin 3-(4-glucosylrhamnoside), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000x-5544190000-2fb0a862d5fcae617bf5Spectrum
Predicted GC-MSQuercetin 3-(4-glucosylrhamnoside), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-11or-6521119000-9bcd93896f397138ea41Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0229742000-8e6eb36fd4c9b5ebcc1a2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0239300000-2157e14bd3fbafc7063a2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-1948100000-f48f46d2e572604750322015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pba-2349536000-25bfdb2cdef726f5daae2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1329310000-7f3079d47abc785d7e662015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-2947000000-ab3ceba7e11529549c432015-04-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37935
CRC / DFC (Dictionary of Food Compounds) IDHBN30-Z:KWF04-E
EAFUS IDNot Available
Dr. Duke IDMULTINOSIDE-A
BIGG IDNot Available
KNApSAcK IDC00005418
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).