Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42480
Common Name:	Secoisolariciresinol
Systematic Name:	(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
RefMet Name:	Secoisolariciresinol
Synonyms:	[PubChem Synonyms]
Exact Mass:	362.1729 (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:	C20H26O6
InChIKey:	PUETUDUXMCLALY-HOTGVXAUSA-N
ClassyFire superclass:	Lignans, neolignans and related compounds [C0001392]
ClassyFire class:	Dibenzylbutane lignans [C0001969]
ClassyFire subclass:	Dibenzylbutanediol lignans [C0001624]
ClassyFire direct parent:	Dibenzylbutanediol lignans [C0001624]
Massbank MS spectra:	View MS spectra
SMILES:	COc1cc(ccc1O)C[C@@H](CO)[C@@H](Cc1ccc(c(c1)OC)O)CO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	65373
CHEBI ID:	65004
HMDB ID:	HMDB0013692
KEGG ID:	C18167
Chemspider ID:	58845
MetaCyc ID:	CPD-8909
EPA CompTox DB:	DTXCID70219086
Plant Metabolite Hub(Pmhub):	MS000008594
PhytoHub ID:	PHUB001385

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