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	LMFA0709A003
Common Name	FAHFA 11:1(10E)/12O(FA 18:0)
Systematic Name	12-O-10E-undecenoyl-12-hydroxyoctadecanoic acid
Synonyms	-
Exact Mass	466.4022 (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	C29H54O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	LDNOXLHISCXARP-UHFFFAOYSA-N
InChI	InChI=1S/C29H54O4/c1-3-5-7-9-10-15-18-22-26-29(32)33-27(23-19-8-6-4-2)24-20-16-1 3-11-12-14-17-21-25-28(30)31/h3,27H,1,4-26H2,2H3,(H,30,31)
SMILES	C=CCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)