Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
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:	c1cc(c(cc1c1c(cc2c(cc(cc2[o+]1)O)O)O)O)O.[Cl-]
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

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

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.