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	LMFA0709A030
Common Name	FAHFA 4:0/12O(FA 18:0)
Systematic Name	12-O-butanoyl-12-hydroxyoctadecanoic acid
Synonyms	-
Exact Mass	370.3083 (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	C22H42O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	GRZDXUCFPMVQOE-UHFFFAOYSA-N
InChI	InChI=1S/C22H42O4/c1-3-5-6-13-17-20(26-22(25)16-4-2)18-14-11-9-7-8-10-12-15-19-2 1(23)24/h20H,3-19H2,1-2H3,(H,23,24)
SMILES	CCCCCCC(CCCCCCCCCCC(=O)O)OC(=O)CCC
MS Spectra	-
Status	Active (generated by computational methods)