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	LMFA0709A024
Common Name	FAHFA 22:3(10Z,13Z,16Z)/12O(FA 18:0)
Systematic Name	12-O-10Z,13Z,16Z-docosatrienoyl-12-hydroxyoctadecanoic acid
Synonyms	-
Exact Mass	616.5431 (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	C40H72O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	CBYGTTVEXZOWDD-NWFXIAEYSA-N
InChI	InChI=1S/C40H72O4/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/h10-11,13-14,16-17 ,38H,3-9,12,15,18-37H2,1-2H3,(H,41,42)/b11-10-,14-13-,17-16-
SMILES	CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)