Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69460
Common Name:	(-)-yatein
Systematic Name:	(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-2-one
RefMet Name:	Yatein
Synonyms:	Dihydroanhydropodorhizol; Yatein; (-)-deoxypodorhizone; AC1L9DHE [PubChem Synonyms]
Exact Mass:	400.1522 (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:	C22H24O7
InChIKey:	GMLDZDDTZKXJLU-JKSUJKDBSA-N
ClassyFire superclass:	Lignans, neolignans and related compounds [C0001392]
ClassyFire class:	Furanoid lignans [C0003686]
ClassyFire subclass:	Tetrahydrofuran lignans [C0001604]
ClassyFire direct parent:	Dibenzylbutyrolactone lignans [C0001613]
SMILES:	COc1cc(C[C@@H]2[C@@H](Cc3ccc4c(c3)OCO4)COC2=O)cc(c1OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442835
KEGG ID:	C10557
Plant Metabolite Hub(Pmhub):	MS000021723

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