Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102010012
Common Name(-)-Citronellol (W)
Systematic Name3S,7-dimethyloct-6-en-1-ol
Synonyms(S)-3,7-dimethyloct-6-en-1-ol
Exact Mass
156.1514 (neutral)    Calculate m/z:
FormulaC10H20O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Acyclic monoterpenoids [PR010201]
PubChem Compound ID (CID)7793
METABOLOMICS ID-
KEGG IDC11386
HMDB ID-
YMDB ID-
CHEBI ID10360
InChIKeyQMVPMAAFGQKVCJ-JTQLQIEISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1
SMILESC[C@@H](CCO)CCC=C(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms11Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
187.71Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP3.04Molar
Refractivity
50.02    
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