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Showing Compound Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] (FDB019594)

Record Information
Version1.0
Creation date2010-04-08 22:14:27 UTC
Update date2020-02-24 19:11:01 UTC
Primary IDFDB019594
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameChrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide]
DescriptionChrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] has been detected, but not quantified in, alfalfas (Medicago sativa) and pulses. This could make chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide].
CAS Number380468-53-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP2.37ALOGPS
logP1.72ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)2.6ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area324.19 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity191.68 m³·mol⁻¹ChemAxon
Polarizability79.42 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC38H36O21
IUPAC name6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid
InChI IdentifierInChI=1S/C38H36O21/c1-52-22-9-14(3-6-17(22)39)4-8-25(43)56-33-29(46)27(44)32(36(50)51)58-38(33)59-34-30(47)28(45)31(35(48)49)57-37(34)54-16-11-19(41)26-20(42)13-21(55-24(26)12-16)15-5-7-18(40)23(10-15)53-2/h3-13,27-34,37-41,44-47H,1-2H3,(H,48,49)(H,50,51)/b8-4+
InChI KeyCQSOKHCNRZFEOH-XBXARRHUSA-N
Isomeric SMILESCOC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC(OC)=C(O)C=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1
Average Molecular Weight828.6798
Monoisotopic Molecular Weight828.174908214
Classification
Description Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glucuronides
Alternative Parents
Substituents
  • Flavonoid-7-o-glucuronide
  • Flavonoid-7-o-glycoside
  • 3p-methoxyflavonoid-skeleton
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Phenolic glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Chromone
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • 1-benzopyran
  • Benzopyran
  • Methoxyphenol
  • Tricarboxylic acid or derivatives
  • Styrene
  • Anisole
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Beta-hydroxy acid
  • Pyranone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Fatty acid ester
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Hydroxy acid
  • Fatty acyl
  • Oxane
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Enoate ester
  • Heteroaromatic compound
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Acetal
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ufr-0409803150-7e63785b44e0bef03c522016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0229400000-c3525d8f3af2399ee6192016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0549200000-3a98f5d1d5135fe5b5e52016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-005d-0795725660-2af38a208b2389142d012016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002e-0973500110-7783337fd653de8feffa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0037-1961100000-ca6b211d4e6ed045bb772016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ufr-0009000040-6e6ed549a2b939a413582021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0009000000-545fc7c692e0abcd79662021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0009000000-545fc7c692e0abcd79662021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-0090000060-1909b3bd154ea0d3dc852021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-59b41aa66498f4767d562021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0090000000-8037a8afc84ba87df8592021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID380468
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39932
CRC / DFC (Dictionary of Food Compounds) IDCML88-I:MCK20-R
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00013680
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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.