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	LMFA01030296
Common Name	5Z-octadecenoic acid
Systematic Name	5Z-octadecenoic acid
Synonyms	C18:1n-13
Exact Mass	282.2559 (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	C18H34O2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Unsaturated fatty acids [FA0103]
LIPIDAT ID	5751
PubChem CID	5312447
PlantFA ID	10068
InChIKey	AQWHMKSIVLSRNY-YPKPFQOOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h13-14H,2- 12,15-17H2,1H3,(H,19,20)/b14-13-
SMILES	C(CCC/C=C\CCCCCCCCCCCC)(=O)O
MS Spectra	-
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 20 Rings 0 Aromatic Rings 0 Rotatable Bonds 15   van der Waals Molecular Volume 332.26 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 6.11 Molar Refractivity 87.09