Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01070036
Common Name9S,10R-epoxy-octadec-12-ynoic acid
Systematic Name9S,10R-epoxy-12-octadecynoic acid
Synonyms-
Exact Mass
294.2195 (neutral)    Calculate m/z:
FormulaC18H30O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassEpoxy fatty acids [FA0107]
Alternative ClassesUnsaturated fatty acids[FA0103], Octadecanoids[FA02]
AbbrevFA 18:3;O
PubChem CID137323802
InChIKeyWBLXRDBPMRYRBK-SJORKVTESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/t16-,17+/m1/s1
Click to highlight InChI
SMILES
C([C@@H]1O[C@@H]1CC#CCCCCC)CCCCCCC(O)=O
Click to highlight SMILES
StatusActive
ReferencesEpoxy Acetylenic Lipids: Their analogues and derivatives. Dmitry V. Kuklev and Valery Dembitsky. Progress in Lipid Research, Volume 56, 2014, pp. 67-91.

https://www.sciencedirect.com/science/article/pii/S0163782714000423
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
326.05Topological Polar
Surface Area
49.83Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.12Molar
Refractivity
86.17