Structure database (LMSD)

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LM IDLMFA01030066
Common NamePetroselinic acid
Systematic Name6Z-octadecenoic acid
Synonyms6-octadecylenic acid; Petroselic acid; 5-heptadecylene-1-carboxylic acid; δ-5-
octadecylenic acid; cis-6-octadecenoic acid; C18:1n-12
Exact Mass
282.2559 (neutral)    Calculate m/z:
FormulaC18H34O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0105
PubChem CID5281125
KEGG IDC08363
CHEBI ID28194
PlantFA ID10552
SWISSLIPIDS IDSLM:000001201
CAYMAN ID20024
InChIKeyCNVZJPUDSLNTQU-SEYXRHQNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-
11,14-17H2,1H3,(H,19,20)/b13-12-
SMILESC(=C/CCCCCCCCCCC)/CCCCC(=O)O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
332.26Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.11Molar
Refractivity
87.09