Structure database (LMSD)

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LM IDLMFA07040139
Common NamePsiAα
Systematic Name8R-hydroxy-9Z,12Z-octadecadien-5S-olide
Synonyms-
Exact Mass
294.2195 (neutral)    Calculate m/z:
FormulaC18H30O3
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassLactones [FA0704]
AbbrevFA 18:3;O
PubChem CID14754245
InChIKeyVLPHJTSSBQZBFD-JFKQHRMJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17-12-10-13-18(20)21-17/h6-7,9,11,16-17,19H,2-5,8,10,12-15H2,1H3/b7-6-,11-9-/t16-,17-/m0/s1
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SMILES
[C@H]1(CCCC(=O)O1)CC[C@@H](O)/C=C\C/C=C\CCCCC
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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 Bonds10
 van der Waals
Molecular Volume
326.05Topological Polar
Surface Area
48.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP4.88Molar
Refractivity
87.03