Structure database (LMSD)

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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
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