In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA0709A022
Common Name	FAHFA 22:1(13Z)/12O(FA 18:0)
Systematic Name	12-O-13Z-docosenoyl-12-hydroxyoctadecanoic acid
Synonyms	-
Exact Mass	620.5744 (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	C40H76O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	IFFKZGXUERNEPD-YPKPFQOOSA-N
InChI	InChI=1S/C40H76O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-33-37-40( 43)44-38(34-30-8-6-4-2)35-31-27-24-22-23-25-28-32-36-39(41)42/h13-14,38H,3-12,15 -37H2,1-2H3,(H,41,42)/b14-13-
SMILES	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)