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	LMFA01030084
Common Name	cis-Gadoleic acid
Systematic Name	9Z-eicosenoic acid
Synonyms	cis-9-eicosenoic acid; cis-9-icosenoic acid; C20:1n-11; Gadoleic acid; Gondoleic acid; 9Z-eicosenic acid
Exact Mass	310.2872 (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	C20H38O2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Unsaturated fatty acids [FA0103]
LIPIDBANK ID	DFA0123
PubChem CID	5282767
HMDB ID	HMDB0062436
CHEBI ID	32419
PlantFA ID	10129
InChIKey	LQJBNNIYVWPHFW-QXMHVHEDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11- 12H,2-10,13-19H2,1H3,(H,21,22)/b12-11-
SMILES	C(CCCCCCC(=O)O)/C=C\CCCCCCCCCC
MS Spectra	-
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 22 Rings 0 Aromatic Rings 0 Rotatable Bonds 17   van der Waals Molecular Volume 366.86 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 6.89 Molar Refractivity 96.32