Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	141262
Common Name:	Ginkolide B
Systematic Name:	(1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
Synonyms:	[PubChem Synonyms]
Exact Mass:	424.1370 (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:	C20H24O10
InChIKey:	SQOJOAFXDQDRGF-MMQTXUMRSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
ClassyFire class:	Prenol lipids [C0000259]
ClassyFire subclass:	Terpene lactones [C0001283]
ClassyFire direct parent:	Diterpene lactones [C0001538]
SMILES:	C[C@@H]1C(=O)O[C@H]2[C@@H]([C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]63[C@H](C(=O)O[C@H]6O[C@@]4(C(=O)O5)[C@@]12O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6324617
CHEMBL ID:	CHEMBL514432

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