Petunidin (CHEM024828)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:57:12 UTC
Update Date2016-11-09 01:17:57 UTC
Accession NumberCHEM024828
Identification
Common NamePetunidin
ClassSmall Molecule
DescriptionAn anthocyanidin chloride that has 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1λ⁴-chromen-1-ylium as the cationic component.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium chlorideChEBI
3,3',4',5,7-Pentahydroxy-5'-methoxyflavylium chlorideChEBI
PetunidinChEBI
PetunidolChEBI
Petunidol chlorideChEBI
Petunidin chlorideKegg
Chemical FormulaC16H13O7
Average Molecular Mass317.270 g/mol
Monoisotopic Mass317.066 g/mol
CAS Registry Number1429-30-7
IUPAC Name2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1λ⁴-chromen-1-ylium chloride
Traditional Namepetunidin chloride
SMILESCOC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1O)C(O)=CC(O)=C2
InChI IdentifierInChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
InChI KeyAFOLOMGWVXKIQL-UHFFFAOYSA-O
Chemical Taxonomy
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
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Anthocyanidin
  • Benzopyran
  • Methoxyphenol
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Phenoxide
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Polyol
  • Hydrochloride
  • Organic oxygen compound
  • Organooxygen compound
  • Organic zwitterion
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.042 g/LALOGPS
logP2.43ALOGPS
logP2.8ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)5.99ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area123.52 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity90.58 m³·mol⁻¹ChemAxon
Polarizability31.1 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0954000000-b0b783b905522827fe56Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positivesplash10-03di-2003009000-1a401589995291a7fec4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0309000000-368dfd8ae5b7769883e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fe0-0897000000-7ac39bb72daf1622e3a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-074i-4910000000-de22eb0c0b0c22481616Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-621f9a6811c569f8487bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0179000000-26e85f34a07e4ac47953Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdi-1985000000-350ea56d083186b28007Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0131422
FooDB IDFDB002755
Phenol Explorer ID30
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN ID3447
PDB IDNot Available
Wikipedia LinkPetunidin
Chemspider ID66105
ChEBI ID75035
PubChem Compound ID73386
Kegg Compound IDC08727
YMDB IDYMDB01769
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23419638
2. Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis)