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	LMFA0709A002
Common Name	FAHFA 11:0/12O(FA 18:0)
Systematic Name	12-O-undecanoyl-12-hydroxyoctadecanoic acid
Synonyms	-
Exact Mass	468.4179 (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	C29H56O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	HEFKRRJFICGOLZ-UHFFFAOYSA-N
InChI	InChI=1S/C29H56O4/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/h27H,3-26H2,1-2H3,(H,30,31)
SMILES	CCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)