Record Information
Version1.0
Creation date2010-04-08 22:07:39 UTC
Update date2015-07-20 22:15:00 UTC
Primary IDFDB007538
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAnthocyanidins
DescriptionAglycons of anthocyanins; they are oxygenated derivatives of flavylium (2-phenylchromenylium) salts. [ChEBI]
CAS Number11029-12-2
Structure
Thumb
Synonyms
SynonymSource
2-PhenylchromenyliumChEBI
Anthocyanidinbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0011 g/LALOGPS
logP5.02ALOGPS
logP4.47ChemAxon
logS-5.4ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity74.21 m³·mol⁻¹ChemAxon
Polarizability23.33 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H11O
IUPAC name2-phenyl-1λ⁴-chromen-1-ylium
InChI IdentifierInChI=1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1
InChI KeyInChIKey=NWKFECICNXDNOQ-UHFFFAOYSA-N
Isomeric SMILESC1=CC=C(C=C1)C1=[O+]C2=CC=CC=C2C=C1
Average Molecular Weight207
Monoisotopic Molecular Weight207
Classification
DescriptionThis compound belongs to the class of organic compounds known as anthocyanidins. These are sugar-free counterparts of anthocyanins based on the flavylium ion or 2-phenylchromenylium ion.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassAnthocyanidins
Direct ParentAnthocyanidins
Alternative Parents
Substituents
  • Anthocyanidin
  • 1-benzopyran
  • Benzopyran
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pb9-1970000000-603db105c804c564f4e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-c23fff5e59428c734d36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-c81ae21e4d9b1779daffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-9720000000-8ef05b420f668c3a7326View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-f5e63df09506bd768f83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-89eaecd39ea180f1bb16View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3930000000-04c1ce77ba70dddb634cView in MoNA
ChemSpider ID128674
ChEMBL IDNot Available
KEGG Compound IDC15549
Pubchem Compound ID145858
Pubchem Substance IDNot Available
ChEBI ID38695
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31460
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDANTHOCYANIDINS|ANTHOCYANIDIN
BIGG IDNot Available
KNApSAcK IDNot Available
HET 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
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti dysmenorrheic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
antioxidant22586 A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324.DUKE
anti periodontalDUKE
anti plaqueDUKE
collagenase inhibitor23924 A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.DUKE
collagenicDUKE
metal chelator38161 A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate.DUKE
myorelaxantDUKE
ornithine-decarboxylase inhibitor23924 A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.DUKE
prooxidantDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).