Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78577
Common Name:	Enterolactone
Systematic Name:	(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]tetrahydrofuran-2-one
RefMet Name:	Enterolactone
Synonyms:	[PubChem Synonyms]
Exact Mass:	298.1205 (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:	C18H18O4
InChIKey:	HVDGDHBAMCBBLR-WMLDXEAASA-N
ClassyFire superclass:	Lignans, neolignans and related compounds [C0001392]
ClassyFire class:	Furanoid lignans [C0003686]
ClassyFire subclass:	Tetrahydrofuran lignans [C0001604]
ClassyFire direct parent:	9,9'-epoxylignans [C0003424]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(C[C@H]2COC(=O)[C@@H]2Cc2cccc(c2)O)cc(c1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10685477
HMDB ID:	HMDB0006101
EPA CompTox DB:	DTXCID60210269
Plant Metabolite Hub(Pmhub):	MS000014126

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