Metabolomics Structure Database

 
MW REGNO: 38192
Common Name:Cyanidin
Systematic Name:2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1$l^{4}-chromen-1-ylium chloride
RefMet Name:Cyanidin
Synonyms: [PubChem Synonyms]
Exact Mass:
322.0244 (neutral)    Calculate m/z:
Formula:C15H11ClO6
InChIKey:COAWNPJQKJEHPG-UHFFFAOYSA-N
LIPID MAPS Category:Polyketides
LIPID MAPS mainclass:Flavonoids
LIPID MAPS subclass:Anthocyanidins
Massbank MS spectra:View MS spectra
SMILES:[Cl-].Oc1cc2[o+]c(-c3cc(O)c(O)cc3)c(O)cc2c(O)c1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:68247
CHEBI ID:71682
HMDB ID:HMDB0002708
KEGG ID:C05905
Chemspider ID:61546
METLIN ID:3413
EPA CompTox DB:DTXCID8080424
Plant Metabolite Hub(Pmhub):MS000012912

Calculated physicochemical properties (?):

Heavy Atoms: 21  
Rings: 3  
Aromatic Rings: 3  
Rotatable Bonds: 1  
van der Waals Molecular volume: 231.22 Å3 molecule-1  
Toplogical Polar Sufrace Area: 112.45 Å2 molecule-1  
Hydrogen Bond Donors: 5  
Hydrogen Bond Acceptors: 6  
logP: 2.91  
Molar Refractivity: 74.38  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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