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	LMFA0709A001
Common Name	FAHFA 10:0/12O(FA 18:0)
Systematic Name	12-O-decanoyl-12-hydroxyoctadecanoic acid
Synonyms	-
Exact Mass	454.4022 (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	C28H54O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	MACNTYMTCMRSNJ-UHFFFAOYSA-N
InChI	InChI=1S/C28H54O4/c1-3-5-7-9-12-17-21-25-28(31)32-26(22-18-8-6-4-2)23-19-15-13-1 0-11-14-16-20-24-27(29)30/h26H,3-25H2,1-2H3,(H,29,30)
SMILES	CCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)