Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28168
Common Name:	(1S,2R,4S)-(-)-Bornyl acetate
Systematic Name:	[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
RefMet Name:	(1S,2R,4S)-Bornyl acetate
Synonyms:	[PubChem Synonyms]
Exact Mass:	196.1463 (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:	C12H20O2
InChIKey:	KGEKLUUHTZCSIP-SQLBVSGCSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C10 isoprenoids (monoterpenes) [PR0102]
LIPID MAPS level4class:	Bicyclic monoterpenoids [LMPR010212]
SMILES:	CC(=O)O[C@@H]1CC2CCC1(C)C2(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442460
LIPID MAPS ID:	LMPR0102120014
CHEBI ID:	157
KEGG ID:	C09837
Plant Metabolite Hub(Pmhub):	MS000021064

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