Structure database (LMSD)

Return to Databases Overview

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