Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21834
Common Name:	Epigallocatechin
Systematic Name:	(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
RefMet Name:	Epigallocatechin
Synonyms:	[PubChem Synonyms]
Exact Mass:	306.0740 (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:	C15H14O7
InChIKey:	XMOCLSLCDHWDHP-IUODEOHRSA-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:	c1c(cc(c(c1O)O)O)[C@@H]1[C@@H](Cc2c(cc(cc2O1)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:	72277
LIPID MAPS ID:	LMPK12020004
CHEBI ID:	42255
HMDB ID:	HMDB0038361
KEGG ID:	C12136
Chemspider ID:	65231
MetaCyc ID:	CPD-10411
NP-MRD ID(NMR):	NP0031142
Plant Metabolite Hub(Pmhub):	MS000004116

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	254.87 Å3 molecule-1
Toplogical Polar Sufrace Area:	132.68 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	7
logP:	1.54
Molar Refractivity:	74.80
Fraction sp3 Carbons:	0.20
sp3 Carbons:	3

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