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	LMFA0709A028
Common Name	FAHFA 23:1(14Z)/12O(FA 18:0)
Systematic Name	12-O-14Z-tricosenoyl-12-hydroxyoctadecanoic acid
Synonyms	-
Exact Mass	634.5900 (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	C41H78O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	GTCXGCIHFXNBOZ-YPKPFQOOSA-N
InChI	InChI=1S/C41H78O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-34-38- 41(44)45-39(35-31-8-6-4-2)36-32-28-25-23-24-26-29-33-37-40(42)43/h13-14,39H,3-12 ,15-38H2,1-2H3,(H,42,43)/b14-13-
SMILES	CCCCCCCC/C=C\CCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)