Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44883
Common Name:	Lignans
Systematic Name:	(10R,11S,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	414.1315 (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:	C22H22O8
InChIKey:	YJGVMLPVUAXIQN-BCVBHCCTSA-N
ClassyFire superclass:	Lignans, neolignans and related compounds [C0001392]
ClassyFire class:	Lignan lactones [C0001510]
ClassyFire subclass:	Podophyllotoxins [C0000047]
ClassyFire direct parent:	Podophyllotoxins [C0000047]
MoNA MS spectra:	View MS spectra
SMILES:	COc1cc(cc(c1OC)OC)[C@@H]1c2cc3c(cc2[C@@H](C2COC(=O)[C@@H]12)O)OCO3
Studies:	-

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External database links:

PubChem CID:	443013
HMDB ID:	HMDB0031452
KEGG ID:	C10871
Chemspider ID:	391314
Plant Metabolite Hub(Pmhub):	MS000001309

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