Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	204941
Common Name:	Cyanidin
Systematic Name:	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1lambda4-chromen-1-ylium
RefMet Name:	Cyanidin
Synonyms:	[PubChem Synonyms]
Exact Mass:	287.0556 (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:	C15H11O6
InChIKey:	VEVZSMAEJFVWIL-UHFFFAOYSA-O
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Flavonoids
ClassyFire subclass:	Hydroxyflavonoids
ClassyFire direct parent:	7-hydroxyflavonoids
SMILES:	c1cc(c(cc1c1c(cc2c(cc(cc2[o+]1)O)O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	128861
LIPID MAPS ID:	LMPK12010002
CHEBI ID:	71682
PhytoHub ID:	PHUB000483

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.