Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA02000276
Common Name12,13-EpOME(9)
Systematic Name12,13-epoxy-9-octadecenoic acid
Synonyms-
Exact Mass
296.2351 (neutral)    Calculate m/z:
FormulaC18H32O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Epoxy fatty acids[FA0107]
AbbrevFA 18:2;O
PubChem CID5283014
CHEBI ID165794
InChIKeyCCPPLLJZDQAOHD-DHZHZOJOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8+
Click to highlight InChI
SMILES
C(/CC1OC1CCCCC)=C\CCCCCCCC(=O)O
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
328.69Topological Polar
Surface Area
49.83Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.67Molar
Refractivity
87.54