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Showing Compound Vitexin 6''-(3-hydroxy-3-methylglutarate) (FDB021098)

Record Information
Version1.0
Creation date2010-04-08 22:15:28 UTC
Update date2019-11-26 03:19:53 UTC
Primary IDFDB021098
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameVitexin 6''-(3-hydroxy-3-methylglutarate)
DescriptionVitexin 6''-(3-hydroxy-3-methylglutarate) belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Vitexin 6''-(3-hydroxy-3-methylglutarate) has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make vitexin 6''-(3-hydroxy-3-methylglutarate) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Vitexin 6''-(3-hydroxy-3-methylglutarate).
CAS Number154639-29-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.86 g/LALOGPS
logP0.89ALOGPS
logP-0.13ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.75ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area240.74 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity136.68 m³·mol⁻¹ChemAxon
Polarizability55.42 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC27H28O14
IUPAC name5-({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid
InChI IdentifierInChI=1S/C27H28O14/c1-27(38,8-18(32)33)9-19(34)39-10-17-22(35)23(36)24(37)26(41-17)21-14(30)6-13(29)20-15(31)7-16(40-25(20)21)11-2-4-12(28)5-3-11/h2-7,17,22-24,26,28-30,35-38H,8-10H2,1H3,(H,32,33)
InChI KeyFUKCNWJCRSRWIJ-UHFFFAOYSA-N
Isomeric SMILESCC(O)(CC(O)=O)CC(=O)OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1
Average Molecular Weight576.5028
Monoisotopic Molecular Weight576.147905604
Classification
Description Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid 8-C-glycosides
Alternative Parents
Substituents
  • Flavonoid-8-c-glycoside
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Phenolic glycoside
  • Glycosyl compound
  • Chromone
  • C-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Fatty acyl
  • Monosaccharide
  • Pyran
  • Benzenoid
  • Oxane
  • Dicarboxylic acid or derivatives
  • Vinylogous acid
  • Tertiary alcohol
  • Heteroaromatic compound
  • Secondary alcohol
  • Carboxylic acid ester
  • Dialkyl ether
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • 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-MS
TypeDescriptionSplash KeyView
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-3191360000-04a80042ab8b033f5514Spectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-4193235000-231c15134ee0d42ea6ffSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), "Vitexin 6''-(3-hydroxy-3-methylglutarate),1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_1_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_1_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_2_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_2_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_2_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_2_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_2_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_2_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_2_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_2_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_2_13, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_2_14, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSVitexin 6''-(3-hydroxy-3-methylglutarate), TMS_2_15, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-1200290000-302d4e1e9239119a42c72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mk-4311690000-dd3f8692c431a56911412017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-6492110000-6b671d2894a125e831322017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02c6-2810190000-67e4ea3dc8f76cb660fc2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-3910020000-eb74d5ea31baa0a33e6c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03xu-3911000000-e91eb60d2c8515a0b8092017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000090000-bc35e2d4c008964950882021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000090000-bc35e2d4c008964950882021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-0600960000-b303657693ad85af9bb92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000090000-31f25659b558c1347d5b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000090000-c85768b05a6c31050f972021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0900530000-678372cedb0c785e8b552021-09-24View 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 IDHMDB41199
CRC / DFC (Dictionary of Food Compounds) IDCMC90-K:NKW96-P
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00006349
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