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	LMFA0709A019
Common Name	FAHFA 20:3(8Z,11Z,14Z)/12O(FA 18:0)
Systematic Name	12-O-8Z,11Z,14Z-eicosatrienoyl-12-hydroxyoctadecanoic acid
Synonyms	-
Exact Mass	588.5118 (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	C38H68O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	QSPGMUZTWWJJRG-NWFXIAEYSA-N
InChI	InChI=1S/C38H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-24-27-31-35-38(41)42- 36(32-28-8-6-4-2)33-29-25-22-20-21-23-26-30-34-37(39)40/h10-11,13-14,16-17,36H,3 -9,12,15,18-35H2,1-2H3,(H,39,40)/b11-10-,14-13-,17-16-
SMILES	CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)