Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28152
Common Name:	6-oxocineole
Systematic Name:	(1R,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one
RefMet Name:	6-Oxocineole
Synonyms:	(-)-1,3,3-Trimethyl-2-oxabicyclo(2.2.1)octan-6-one; (1R,4S)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-6-one; (R)-1,3,3-Trimethyl-2-oxabicyclo(2.2.2)octan-6-one; 6-Oxocineole [PubChem Synonyms]
Exact Mass:	168.1150 (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:	C10H16O2
InChIKey:	CCBAAZXPXFYPBE-OIBJUYFYSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C10 isoprenoids (monoterpenes) [PR0102]
LIPID MAPS level4class:	Menthane monoterpenoids [LMPR010209]
SMILES:	CC1(C)[C@H]2CC[C@](C)(C(=O)C2)O1
Studies:	Available studies (via RefMet name)

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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