Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21383
Common Name:	Pelargonidin
Systematic Name:	2-(4-hydroxyphenyl)chromenylium-3,5,7-triol
RefMet Name:	Pelargonidin
Synonyms:	[PubChem Synonyms]
Exact Mass:	271.0607 (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:	C15H11O5
InChIKey:	XVFMGWDSJLBXDZ-UHFFFAOYSA-O
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Anthocyanidins [PK1201]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(ccc1c1c(cc2c(cc(cc2[o+]1)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440832
LIPID MAPS ID:	LMPK12010003
CHEBI ID:	25863
HMDB ID:	HMDB0003263
KEGG ID:	C05904
Plant Metabolite Hub(Pmhub):	MS000015931

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