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	LMFA0709A008
Common Name	FAHFA 14:1(9Z)/12O(FA 18:0)
Systematic Name	12-O-9Z-tetradecenoyl-12-hydroxyoctadecanoic acid
Synonyms	-
Exact Mass	508.4492 (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	C32H60O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	NGUJATDHEPVBPA-KTKRTIGZSA-N
InChI	InChI=1S/C32H60O4/c1-3-5-7-9-10-11-12-13-18-21-25-29-32(35)36-30(26-22-8-6-4-2)2 7-23-19-16-14-15-17-20-24-28-31(33)34/h9-10,30H,3-8,11-29H2,1-2H3,(H,33,34)/b10- 9-
SMILES	CCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)