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	LMFA0709A011
Common Name	FAHFA 17:1(9Z)/12O(FA 18:0)
Systematic Name	12-O-9Z-heptadecenoyl-12-hydroxyoctadecanoic acid
Synonyms	-
Exact Mass	550.4961 (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	C35H66O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	CHTPIXZHZWZHQP-SEYXRHQNSA-N
InChI	InChI=1S/C35H66O4/c1-3-5-7-9-10-11-12-13-14-15-16-21-24-28-32-35(38)39-33(29-25- 8-6-4-2)30-26-22-19-17-18-20-23-27-31-34(36)37/h12-13,33H,3-11,14-32H2,1-2H3,(H, 36,37)/b13-12-
SMILES	CCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)