Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21302
Common Name:	8,8a-Deoxyoleandolide
Systematic Name:	(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione
RefMet Name:	8,8a-Deoxyoleandolide
Synonyms:	[PubChem Synonyms]
Exact Mass:	372.2512 (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:	C20H36O6
InChIKey:	OLPAVFVRSHWADO-KYEFFAPUSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Macrolides and lactone polyketides [PK04]
SMILES:	C[C@@H]1C[C@H](C)[C@@H]([C@@H](C)[C@@H]([C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@@H]([C@@H](C)C1=O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	193898
LIPID MAPS ID:	LMPK04000030
CHEBI ID:	29504
KEGG ID:	C11989
EPA CompTox DB:	DTXCID50220852
Plant Metabolite Hub(Pmhub):	MS000022755

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