Structure database (LMSD)

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LM IDLMFA02000218
Common Name12S-hydroxy-9-octadecynoic acid
Systematic Name12S-hydroxy-9-octadecynoic acid
Synonyms9-Octadecynoic acid, 12-hydroxy-, (S)-
Exact Mass
296.2351 (neutral)    Calculate m/z:
FormulaC18H32O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
AbbrevFA 18:2;O
LIPIDAT ID4870
PubChem CID5312858
CHEBI ID188207
InChIKeyWLIGEPWCQYIUNZ-KRWDZBQOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/t17-/m0/s1
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SMILES
C(CCCCCCCC#CC[C@@H](O)CCCCCC)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
338.41Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP4.81Molar
Refractivity
87.63