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Showing Compound Isovitexin 7-(6'''-sinapoylglucoside) (FDB013609)

Record Information
Version1.0
Creation date2010-04-08 22:10:48 UTC
Update date2019-11-26 03:08:42 UTC
Primary IDFDB013609
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsovitexin 7-(6'''-sinapoylglucoside)
Description6'''-O-Sinapoylsaponarin 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. 6'''-O-Sinapoylsaponarin has been detected, but not quantified in, a few different foods, such as barleys (Hordeum vulgare), breakfast cereal, and cereals and cereal products. This could make 6'''-O-sinapoylsaponarin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6'''-O-Sinapoylsaponarin.
CAS Number38953-85-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.45 g/LALOGPS
logP1.14ALOGPS
logP0.096ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)7.97ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area301.05 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity192.65 m³·mol⁻¹ChemAxon
Polarizability78.24 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC38H40O19
IUPAC name(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
InChI IdentifierInChI=1S/C38H40O19/c1-51-22-9-15(10-23(52-2)29(22)43)3-8-26(42)53-14-25-31(45)34(48)36(50)38(57-25)56-21-12-20-27(18(41)11-19(54-20)16-4-6-17(40)7-5-16)32(46)28(21)37-35(49)33(47)30(44)24(13-39)55-37/h3-12,24-25,30-31,33-40,43-50H,13-14H2,1-2H3/b8-3+
InChI KeyAGLOWEFNIHNCIZ-FPYGCLRLSA-N
Isomeric SMILESCOC1=CC(\C=C\C(=O)OCC2OC(OC3=C(C4OC(CO)C(O)C(O)C4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O
Average Molecular Weight800.7128
Monoisotopic Molecular Weight800.216379098
Classification
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-7-o-glycoside
  • Flavonoid c-glycoside
  • Hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Coumaric acid or derivatives
  • Cinnamic acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Chromone
  • C-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Methoxyphenol
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxybenzene
  • Anisole
  • Styrene
  • Phenoxy compound
  • Phenol ether
  • Fatty acid ester
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Heteroaromatic compound
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Vinylogous acid
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Polyol
  • Oxacycle
  • Carboxylic acid derivative
  • Ether
  • Organoheterocyclic compound
  • Dialkyl ether
  • Acetal
  • Organooxygen compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Alcohol
  • Primary alcohol
  • Organic oxygen 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-MS
TypeDescriptionSplash KeyView
Predicted GC-MSIsovitexin 7-(6'''-sinapoylglucoside), TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsovitexin 7-(6'''-sinapoylglucoside), TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsovitexin 7-(6'''-sinapoylglucoside), TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsovitexin 7-(6'''-sinapoylglucoside), TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsovitexin 7-(6'''-sinapoylglucoside), TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsovitexin 7-(6'''-sinapoylglucoside), TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsovitexin 7-(6'''-sinapoylglucoside), TMS_1_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsovitexin 7-(6'''-sinapoylglucoside), TMS_1_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsovitexin 7-(6'''-sinapoylglucoside), TMS_1_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsovitexin 7-(6'''-sinapoylglucoside), TMS_1_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0120920320-d733923754255e57b2542016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-0110900000-38a6d5417dbbbc1ff4162016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05nb-0293700100-ebdf30c492e07579c1ce2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ac1-0091210500-cd36d5942e2c206b48762016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05gi-1391500200-6d5d5498594f930f9c502016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05al-3395700000-f39b1b10b84a0922b47d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-a7e15384fffa7325276e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-a7e15384fffa7325276e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f89-0401009060-75e90dc15ca39312d6c42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000000900-f7d7ab1272a6c42412f92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000000900-b25a9370487cf282ed9c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0900005300-38bdff1bfd1945b9ac9e2021-09-22View 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 IDHMDB35005
CRC / DFC (Dictionary of Food Compounds) IDBFD64-C:JFO61-M
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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