Cyanidin 3-O-(6-malonyl-arabinoside) Description
Cyanidin 3-O-(6-malonyl-arabinoside) is a polyphenol compound found in foods of plant origin (PMID: 20428313 ).Cyanidin 3-O-(6-malonyl-arabinoside) belongs to the family of Anthocyanidins. These are sugar-free counterparts of anthocyaninsA based on theA flavyliumA ion or 2-phenylchromenylium ion[1]. (Reference: [1] Wikipedia: en.wikipedia.org/wiki/Anthocyanidin). Structure
Structure for HMDB29243 (Cyanidin 3-O-(6''-malonyl-arabinoside))
Synonyms
Not Available Chemical Formlia
C23H21O13 Average Molecliar Weight
505.405 Monoisotopic Molecliar Weight
505.098215758 IUPAC Name
3-{[(2R,3S,4S,5R)-5-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium Traditional Name
3-{[(2R,3S,4S,5R)-5-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium CAS Registry Number
Not Available SMILES
InChI Identifier
InChI Key
VXFDROQYRNLBSO-CPDIYIAASA-O Chemical Taxonomy Description
This compound belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Kingdom
Organic compounds Super Class
Phenylpropanoids and polyketides Class
Flavonoids Sub Class
Flavonoid glycosides Direct Parent
Anthocyanidin-3-O-glycosides Alternative Parents
Substituents
Molecliar Framework
Aromatic heteropolycyclic compounds External Descriptors
Not Available Ontology Status
Expected but not Quantified Origin
Biofunction
Not Available Application
Cellliar locations
Physical Properties State
Not Available Experimental Properties
Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available
Predicted Properties
Property Value Source Water Solubility0.21 mg/mLALOGPS logP2.04ALOGPS logP1.35ChemAxon logS-3.4ALOGPS pKa (Strongest Acidic)3.31ChemAxon pKa (Strongest Basic)-3.7ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count11ChemAxon Hydrogen Donor Count7ChemAxon Polar Surface Area216.58 Å2ChemAxon Rotatable Bond Count8ChemAxon Refractivity125.79 m3·mol-1ChemAxon Polarizability47.39 Å3ChemAxon Number of Rings4ChemAxon Bioavailability0ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon
Spectra Spectra
Spectrum Type Description Splash Key Predicted LC-MS/MS
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
Biological Properties Cellliar Locations
Biofluid Locations
Not Available Tissue Location
Not Available Pathways
Not Available Normal Concentrations Not Available Abnormal Concentrations
Not Available Associated Disorders and Diseases Disease References
None Associated OMIM IDs
None External Links DrugBank ID
Not Available DrugBank Metabolite ID
Not Available Phenol Explorer Compound ID
82 Phenol Explorer Metabolite ID
Not Available FoodDB ID
FDB000062 KNApSAcK ID
Not Available Chemspider ID
Not Available KEGG Compound ID
Not Available BioCyc ID
Not Available BiGG ID
Not Available Wikipedia Link
Not Available NuGOwiki Link
HMDB29243 Metagene Link
HMDB29243 METLIN ID
Not Available PubChem Compound
Not Available PDB ID
Not Available ChEBI ID
Not Available
References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References- Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]