Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69499
Common Name:	Magnoshinin
Systematic Name:	(1S,2R)-5,7,8-trimethoxy-2,3-dimethyl-1-(2,4,5-trimethoxyphenyl)-1,2-dihydronaphthalene
RefMet Name:	Magnoshinin
Synonyms:	AC1L9DLK; C10658 [PubChem Synonyms]
Exact Mass:	414.2042 (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:	C24H30O6
InChIKey:	MWJAXRZVJODRGN-XLEXHMCLSA-N
ClassyFire superclass:	Lignans, neolignans and related compounds [C0001392]
ClassyFire class:	Aryltetralin lignans [C0003425]
ClassyFire subclass:	Aryltetralin lignans [C0003425]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
SMILES:	CC1=Cc2c(cc(c(c2C([C@H]1C)c1cc(c(cc1OC)OC)OC)OC)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701424
KEGG ID:	C10658
Plant Metabolite Hub(Pmhub):	MS000021815

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