Structure database (LMSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA01030088
Common Name	cis-cetoleic acid
Systematic Name	11Z-docosenoic acid
Synonyms	cis-11-docosenoic acid; C22:1n-11
Exact Mass	338.3185 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C22H42O2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Unsaturated fatty acids [FA0103]
LIPIDBANK ID	DFA0127
PubChem CID	5282771
HMDB ID	HMDB0002884
CHEBI ID	32428
PlantFA ID	10149
InChIKey	KJDZDTDNIULJBE-QXMHVHEDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)2 4/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11-
SMILES	C(/C=C\CCCCCCCCCC(=O)O)CCCCCCCCC
MS Spectra	-
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 24 Rings 0 Aromatic Rings 0 Rotatable Bonds 19   van der Waals Molecular Volume 401.46 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 7.67 Molar Refractivity 105.56