Delphinidin (CHEM024704)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:52:13 UTC
Update Date2016-11-09 01:17:56 UTC
Accession NumberCHEM024704
Identification
Common NameDelphinidin
ClassSmall Molecule
DescriptionAn anthocyanidin chloride that has 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium as the cationic counterpart.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,3',4',5,5',7-Hexahydroxy-2-phenylbenzopyrylium chlorideChEBI
3,3',4',5,5',7-Hexahydroxyflavylium chlorideChEBI
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyrylium chlorideChEBI
Delfinidol chlorideChEBI
DelphinidinChEBI
DelphinidineChEBI
DelphinidolChEBI
DelfinidolHMDB
EphdineHMDB
Chemical FormulaC15H11O7
Average Molecular Mass303.244 g/mol
Monoisotopic Mass303.050 g/mol
CAS Registry Number528-53-0
IUPAC Name3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium chloride
Traditional Namedelphinidin chloride
SMILESOC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1
InChI IdentifierInChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1
InChI KeyJKHRCGUTYDNCLE-UHFFFAOYSA-O
Chemical Taxonomy
Description belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassHydroxyflavonoids
Direct Parent7-hydroxyflavonoids
Alternative Parents
Substituents
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Anthocyanidin
  • Benzopyran
  • 1-benzopyran
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Phenoxide
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Organic oxide
  • Organooxygen compound
  • Hydrochloride
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic zwitterion
  • 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 Solubility0.071 g/LALOGPS
logP2.07ALOGPS
logP2.77ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)5.98ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area134.52 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity86.09 m³·mol⁻¹ChemAxon
Polarizability29.04 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05g0-0953000000-f1e05db277a035a88796Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positivesplash10-002b-2023095000-1abfbd97905ef56e5c90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-9e7f8a6aeadfcb1e8777Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002r-0189000000-d7b571c1552a0fc9910eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v4i-8940000000-1cd702cb5aa5fd0a3386Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-3705d9b5195a60ce42f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0129000000-07a84d244d24957a2c59Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06fr-1893000000-ec65d8de6af5dc5d0d3fSpectrum
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 IDHMDB0130399
FooDB IDFDB002613
Phenol Explorer ID26
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-7145
METLIN ID3432
PDB IDNot Available
Wikipedia LinkDelphinidin
Chemspider ID61545
ChEBI ID38701
PubChem Compound ID68245
Kegg Compound IDC05908
YMDB IDYMDB01664
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=20558131
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21067181
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=667963
4. Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis)