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	LMFA0709A006
Common Name	FAHFA 13:0/12O(FA 18:0)
Systematic Name	12-O-tridecanoyl-12-hydroxyoctadecanoic acid
Synonyms	-
Exact Mass	496.4492 (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	C31H60O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	HQVBQYITUNUEBV-UHFFFAOYSA-N
InChI	InChI=1S/C31H60O4/c1-3-5-7-9-10-11-12-17-20-24-28-31(34)35-29(25-21-8-6-4-2)26-2 2-18-15-13-14-16-19-23-27-30(32)33/h29H,3-28H2,1-2H3,(H,32,33)
SMILES	CCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)