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	LMFA0709A029
Common Name	FAHFA 24:1(15Z)/12O(FA 18:0)
Systematic Name	12-O-15Z-tetracosenoyl-12-hydroxyoctadecanoic acid
Synonyms	-
Exact Mass	648.6057 (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	C42H80O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	YDUIAQONQVZWQZ-YPKPFQOOSA-N
InChI	InChI=1S/C42H80O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-35- 39-42(45)46-40(36-32-8-6-4-2)37-33-29-26-24-25-27-30-34-38-41(43)44/h13-14,40H,3 -12,15-39H2,1-2H3,(H,43,44)/b14-13-
SMILES	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)