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	LMPR0102010012
Common Name	(-)-Citronellol (W)
Systematic Name	3S,7-dimethyloct-6-en-1-ol
Synonyms	(S)-3,7-dimethyloct-6-en-1-ol
Exact Mass	156.1514 (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	C10H20O
Category	Prenol Lipids [PR]
Main Class	Isoprenoids [PR01]
Sub Class	C10 isoprenoids (monoterpenes) [PR0102]
Class Level 4	Acyclic monoterpenoids [PR010201]
PubChem CID	7793
KEGG ID	C11386
CHEBI ID	10360
InChIKey	QMVPMAAFGQKVCJ-JTQLQIEISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1
SMILES	[C@@H](C)(CCO)CC/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 5   van der Waals Molecular Volume 187.71 Topological Polar Surface Area 20.23 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 1   logP 3.04 Molar Refractivity 50.02