Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	204434
Common Name:	7-hydroxysecoisolariciresinol
Systematic Name:	(2R,3R)-1-(4-hydroxy-3-methoxy-phenyl)-3-[(4-hydroxy-3-methoxy-phenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol
RefMet Name:	7-hydroxysecoisolariciresinol
Synonyms:	(2R,3R)-Secoisolariciresinol [PubChem Synonyms]
Exact Mass:	378.1679 (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:	C20H26O7
InChIKey:	VPDBTIFHPUYJJJ-HGUAOMBGSA-N
ClassyFire superclass:	Lignans, neolignans and related compounds
ClassyFire class:	Dibenzylbutane lignans
ClassyFire subclass:	Dibenzylbutanediol lignans
ClassyFire direct parent:	Dibenzylbutanediol lignans
SMILES:	COc1cc(ccc1O)C[C@@H](CO)[C@H](CO)C(c1ccc(c(c1)OC)O)O
Studies:	Available studies (via RefMet name)

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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