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	LMFA0709A010
Common Name	FAHFA 17:0/12O(FA 18:0)
Systematic Name	12-O-heptadecanoyl-12-hydroxyoctadecanoic acid
Synonyms	-
Exact Mass	552.5118 (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	C35H68O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	DEZDEIKESIOMAC-UHFFFAOYSA-N
InChI	InChI=1S/C35H68O4/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/h33H,3-32H2,1-2H3,(H,36,37)
SMILES	CCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)