Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102010014
Common NameCitronellyl formate
Systematic Name-
Synonyms-
Exact Mass
184.1463 (neutral)    Calculate m/z:
FormulaC11H20O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Acyclic monoterpenoids [PR010201]
PubChem Compound ID (CID)7778
METABOLOMICS ID-
KEGG IDC12295
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyDZNVIZQPWLDQHI-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3
SMILESCC(CCC=C(C)C)CCOC=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms13Rings0Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
211.16Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP3.22Molar
Refractivity
54.95    
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