Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA00000001
Common Name-
Systematic Name2-methoxy-12-methyloctadec-17-en-5-ynoyl anhydride
SynonymsAcetylenic acids
Exact Mass
626.4910 (neutral)    Calculate m/z:
FormulaC40H66O5
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
PubChem Compound ID (CID)10930192
InChIKeyVOGBKCAANIAXCI-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H66O5/c1-7-9-11-23-29-35(3)31-25-19-15-13-17-21-27-33-37(43-5)39(41)
45-40(42)38(44-6)34-28-22-18-14-16-20-26-32-36(4)30-24-12-10-8-2/h7-8,35-38H,1-2
,9-16,19-20,23-34H2,3-6H3
SMILESCC(CCCCC=C)CCCCCC#CCCC(OC)C(=O)OC(=O)C(CCC#CCCCCCC(C)CCCCC=C)OC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings0Aromatic Rings0Rotatable Bonds30
 van der Waals
Molecular Volume
723.39Topological Polar
Surface Area
61.83Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP10.89Molar
Refractivity
189.56    
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