Structure database (LMSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMPR0102010013
Common Name	(-)-Linalool (W)
Systematic Name	3R,7-dimethylocta-1,6-dien-3-ol
Synonyms	(R)-3,7-dimethylocta-1,6-dien-3-ol
Exact Mass	154.1358 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C10H18O
Category	Prenol Lipids [PR]
Main Class	Isoprenoids [PR01]
Sub Class	C10 isoprenoids (monoterpenes) [PR0102]
Class Level 4	Acyclic monoterpenoids [PR010201]
PubChem CID	443158
KEGG ID	C11388
CHEBI ID	98
InChIKey	CDOSHBSSFJOMGT-JTQLQIEISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1
SMILES	C[C@@](O)(CC/C=C(\C)/C)C=C
MS Spectra	View MoNA MS spectra
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 11 Rings 0 Aromatic Rings 0 Rotatable Bonds 4   van der Waals Molecular Volume 185.07 Topological Polar Surface Area 20.23 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 1   logP 2.96 Molar Refractivity 50.00