Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22033
Common Name:	Catechin-4beta-ol
Systematic Name:	Catechin-4beta-ol
RefMet Name:	Leucocyanidin
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:	SBZWTSHAFILOTE-SOUVJXGZSA-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
SMILES:	c1cc(c(cc1[C@@H]1[C@H]([C@H](c2c(cc(cc2O1)O)O)O)O)O)O
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:	440833
LIPID MAPS ID:	LMPK12020203
CHEBI ID:	11412
HMDB ID:	HMDB0303660
KEGG ID:	C05906
MetaCyc ID:	CPD-590
Plant Metabolite Hub(Pmhub):	MS000018909

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:	1.32
Molar Refractivity:	74.39
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