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	LMFA0709A015
Common Name	FAHFA 19:2(10Z,13Z)/12O(FA 18:0)
Systematic Name	12-O-10Z,13Z-nonadecadienoyl-12-hydroxyoctadecanoic acid
Synonyms	-
Exact Mass	576.5118 (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	C37H68O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	CNJRWOUOGCNBLA-XVTLYKPTSA-N
InChI	InChI=1S/C37H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-23-26-30-34-37(40)41-35( 31-27-8-6-4-2)32-28-24-21-19-20-22-25-29-33-36(38)39/h10-11,13-14,35H,3-9,12,15- 34H2,1-2H3,(H,38,39)/b11-10-,14-13-
SMILES	CCCCC/C=C\C/C=C\CCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)