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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 22:53:53 UTC
Update Date2021-09-23 22:53:54 UTC
HMDB IDHMDB0303048
Secondary Accession NumbersNone
Metabolite Identification
Common NameQuercetin 3-(6''-acetyl-galactoside) 7-rhamnoside
DescriptionQuercetin 3-(6''-acetyl-galactoside) 7-rhamnoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside can be found in broad bean, which makes quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside a potential biomarker for the consumption of this food product.
Structure
Thumb
Synonyms
ValueSource
[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetic acidGenerator
Chemical FormulaC29H32O17
Average Molecular Weight652.5542
Monoisotopic Molecular Weight652.163949598
IUPAC Name[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Traditional Name[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CAS Registry NumberNot Available
SMILES
C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]2O)=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C29H32O17/c1-9-19(34)22(37)24(39)28(42-9)43-12-6-15(33)18-16(7-12)44-26(11-3-4-13(31)14(32)5-11)27(21(18)36)46-29-25(40)23(38)20(35)17(45-29)8-41-10(2)30/h3-7,9,17,19-20,22-25,28-29,31-35,37-40H,8H2,1-2H3/t9-,17+,19-,20-,22+,23-,24+,25+,28-,29-/m0/s1
InChI KeyQBFLREGYLMFMCL-DAYMEKKUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
  • Flavonoid-7-o-glycoside
  • Hydroxyflavonoid
  • Flavone
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Phenolic glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Catechol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Pyran
  • Monosaccharide
  • Oxane
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Oxacycle
  • Acetal
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.42ALOGPS
logP-0.92ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)8.11ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area271.59 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity149.03 m³·mol⁻¹ChemAxon
Polarizability62.82 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+238.74232859911
AllCCS[M+H-H2O]+237.80432859911
AllCCS[M+Na]+239.80332859911
AllCCS[M+NH4]+239.57232859911
AllCCS[M-H]-235.60932859911
AllCCS[M+Na-2H]-238.35832859911
AllCCS[M+HCOO]-241.50432859911
DeepCCS[M+H]+235.80530932474
DeepCCS[M-H]-233.90930932474
DeepCCS[M-2H]-267.88130932474
DeepCCS[M+Na]+241.77130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 10V, Positive-QTOFsplash10-0f7a-1112934000-2d01251f7bbe649794c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 20V, Positive-QTOFsplash10-0udj-0129710000-96986ebc75f36e193ed32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 40V, Positive-QTOFsplash10-0udi-3349300000-68d8f5d93f3fc7d32d9c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 10V, Negative-QTOFsplash10-0a4i-9101224000-fa6ac7eb48f762902c6d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 20V, Negative-QTOFsplash10-0a4i-9121410000-d9a01da69a3d1383502f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 40V, Negative-QTOFsplash10-0a4j-9154100000-4613b21395910501ddef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 10V, Positive-QTOFsplash10-0udi-0000009000-6060c31aa74f3ac83ea12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 20V, Positive-QTOFsplash10-0udi-0000009000-6f812332b7457e56953d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 40V, Positive-QTOFsplash10-0fr2-2090015000-c2ce8c68893daa97439b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 10V, Negative-QTOFsplash10-0udi-0000009000-db2157d94806028d47252021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 20V, Negative-QTOFsplash10-0udi-0030009000-34650c19449f4b33bf942021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside 40V, Negative-QTOFsplash10-0awa-2591005000-6fcdc48a1f4d9882f0ed2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007494
KNApSAcK IDNot Available
Chemspider ID59696435
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102470786
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available