Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28012
Common Name:	(-)-Linalool
Systematic Name:	3R,7-dimethylocta-1,6-dien-3-ol
RefMet Name:	Linalool
Synonyms:	(R)-3,7-dimethylocta-1,6-dien-3-ol [PubChem Synonyms]
Exact Mass:	154.1358 (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:	C10H18O
InChIKey:	CDOSHBSSFJOMGT-JTQLQIEISA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C10 isoprenoids (monoterpenes) [PR0102]
LIPID MAPS level4class:	Acyclic monoterpenoids [LMPR010201]
SMILES:	C=C[C@@](C)(CCC=C(C)C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443158
LIPID MAPS ID:	LMPR0102010013
CHEBI ID:	28
KEGG ID:	C11388
Chemspider ID:	391430
MetaCyc ID:	CPD-8997
EPA CompTox DB:	DTXCID305502

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