Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07040140
Common NamePsiAaβ
Systematic Name8R-hydroxy-9Z-octadecen-5S-olide
Synonyms-
Exact Mass
296.2351 (neutral)    Calculate m/z:
FormulaC18H32O3
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassLactones [FA0704]
AbbrevFA 18:2;O
PubChem CID135024042
InChIKeyNKPIBBODUUDLIE-FAGFETBGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17-12-10-13-18(20)21-17/h9,11,16-17,19H,2-8,10,12-15H2,1H3/b11-9-/t16-,17-/m0/s1
Click to highlight InChI
SMILES
[C@H]1(CCCC(=O)O1)CC[C@@H](O)/C=C\CCCCCCCC
Click to highlight SMILES
StatusActive
ReferencesStructural elucidation of sporogenic fatty acid metabolites from Aspergillus nidulans
Tetrahedron Letts 1990
DOI: 10.1016/S0040-4039(00)97482-3
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
328.69Topological Polar
Surface Area
48.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.10Molar
Refractivity
87.13