Malvidin (CHEM024792)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:55:42 UTC
Update Date2016-11-09 01:17:57 UTC
Accession NumberCHEM024792
Identification
Common NameMalvidin
ClassSmall Molecule
Description3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-ylium is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1λ⁴-chromen-1-ylium. It is generated by Catechol O-methyltransferase (P21964) enzyme via a catechol-O-methylation-pattern1 reaction. This catechol-O-methylation-pattern1 occurs in humans.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3',5'-Dimethoxy-3,4',5,7-tetrahydroxyflavylium acid anionHMDB
3,4',5,7-Tetrahydroxy-3',5'-dimethoxy-flavylium chlorideHMDB
3,4',5,7-Tetrahydroxy-3',5'-dimethoxyflavylium chlorideHMDB
EnidinHMDB
Malvidin chlorideHMDB
MalvidolHMDB
MalvinidinHMDB
OenidinHMDB
PrimulidinHMDB
SyringidinHMDB
Syringidin chlorideHMDB
3,5,7,4'-Tetrahydroxy-3',5'-dimethoxyflavyliumHMDB
MalvidinMeSH
Chemical FormulaC17H15O7
Average Molecular Mass331.297 g/mol
Monoisotopic Mass331.082 g/mol
CAS Registry Number10463-84-0
IUPAC Name3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-ylium chloride
Traditional Namemalvidin chloride
SMILESCOC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1O)C(O)=CC(O)=C2
InChI IdentifierInChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1
InChI KeyKZMACGJDUUWFCH-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
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • Anthocyanidin
  • 1-benzopyran
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxyphenol
  • Benzopyran
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Anisole
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Organic zwitterion
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organic chloride salt
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.023 g/LALOGPS
logP2.58ALOGPS
logP2.83ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)5.99ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.52 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity95.06 m³·mol⁻¹ChemAxon
Polarizability33.1 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, Positivesplash10-0udi-0609000000-746f6d6831eb9c44ccefSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-0udj-2133095000-bf7b2e963dbb6ffddce0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0109000000-6727372daf5a31e5717aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-0319000000-aa631e046617f266852bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-4910000000-4924bb05c5b91d897ef0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0109000000-dd06af5f82f019309235Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0039000000-da71ae2b3ecd3e250a02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00b9-1966000000-6833532cd1ea4d3b7c2bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-fc98ca9c3fda42fad8abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f8a-0049000000-9b85f063dc9a47ea2ff1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0394000000-9c210b6e33dae16e5ebcSpectrum
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 IDHMDB0131420
FooDB IDFDB002713
Phenol Explorer IDNot Available
KNApSAcK IDC00020647
BiGG IDNot Available
BioCyc IDNot Available
METLIN ID3462
PDB IDNot Available
Wikipedia LinkMalvidin
Chemspider ID62718
ChEBI ID698299
PubChem Compound ID69512
Kegg Compound IDC08716
YMDB IDYMDB01733
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis)