Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67874
Common Name:	Sesamin
Systematic Name:	5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
Synonyms:	Fagarol; Sezamin; pseudocubebin; Episesamin; Asarinin [PubChem Synonyms]
Exact Mass:	354.1103 (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:	C20H18O6
InChIKey:	PEYUIKBAABKQKQ-AFHBHXEDSA-N
ClassyFire superclass:	Lignans, neolignans and related compounds [C0001392]
ClassyFire class:	Furanoid lignans [C0003686]
ClassyFire subclass:	Furanoid lignans [C0003686]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc2c(cc1[C@@H]1[C@H]3CO[C@H](c4ccc5c(c4)OCO5)[C@H]3CO1)OCO2
Studies:	-

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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