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Showing Compound Acetylvitisin A (FDB015222)

Record Information
Version1.0
Creation date2010-04-08 22:11:43 UTC
Update date2019-11-26 03:11:18 UTC
Primary IDFDB015222
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAcetylvitisin A
DescriptionVitisidin A, also known as malvidin-pyruvate, belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone. Vitisidin A has been detected, but not quantified in, alcoholic beverages. This could make vitisidin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Vitisidin A.
CAS Number302-72-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP3.21ALOGPS
logP3.05ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-6.2ChemAxon
pKa (Strongest Basic)4.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area138.82 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity110.25 m³·mol⁻¹ChemAxon
Polarizability39.18 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H15O9
IUPAC name7-carboxy-4,11-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium
InChI IdentifierInChI=1S/C20H14O9/c1-26-13-3-8(4-14(27-2)18(13)23)19-17(22)10-7-15(20(24)25)28-11-5-9(21)6-12(29-19)16(10)11/h3-7H,1-2H3,(H3-,21,22,23,24,25)/p+1
InChI KeyCQLVAJSRKLMGSC-UHFFFAOYSA-O
Isomeric SMILESCOC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O)C(O)=O)=CC(O)=C2
Average Molecular Weight399.3277
Monoisotopic Molecular Weight399.071607078
Classification
Description Belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent3'-O-methylated flavonoids
Alternative Parents
Substituents
  • 3p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Anthocyanidin
  • Methoxyphenol
  • 1-benzopyran
  • Benzopyran
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Phenol ether
  • Anisole
  • Phenoxy compound
  • Methoxybenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAcetylvitisin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uyj-0009000000-86fc61fc15442ee4efadSpectrum
Predicted GC-MSAcetylvitisin A, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-2000029000-3bfa31c8061685d69dc3Spectrum
Predicted GC-MSAcetylvitisin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-964ca73f45c989d39fbe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0008900000-27ad537f4fbb1a0779f82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0609000000-4a130db7ebaea24569792016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-4e2fc15077bb27d1f3b72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-544ea1dbdb80371173ec2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1957000000-78130fcc00e98a6c195d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-ee892d73b0a39b2cac1c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-01417218385a67934e672021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-0079000000-bb0ad35ae18cc7b876392021-09-22View 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 ID67
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDBOX04-R:JYT19-H
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
No data available in table
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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