Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21831
Common Name:	(+)-Catechin
Systematic Name:	(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
RefMet Name:	Catechin
Synonyms:	[PubChem Synonyms]
Exact Mass:	290.0790 (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:	C15H14O6
InChIKey:	PFTAWBLQPZVEMU-DZGCQCFKSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavans, Flavanols and Leucoanthocyanidins [PK1202]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(c(cc1[C@@H]1[C@H](Cc2c(cc(cc2O1)O)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:	9064
LIPID MAPS ID:	LMPK12020001
CHEBI ID:	15600
HMDB ID:	HMDB0002780
KEGG ID:	C06562
Chemspider ID:	8711
METLIN ID:	3419
MetaCyc ID:	CPD-1961
NP-MRD ID(NMR):	NP0000179
Plant Metabolite Hub(Pmhub):	MS000001099
PhytoHub ID:	PHUB000261

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