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	LMFA0709A009
Common Name	FAHFA 15:1(9Z)/12O(FA 18:0)
Systematic Name	12-O-9Z-pentadecenoyl-12-hydroxyoctadecanoic acid
Synonyms	-
Exact Mass	522.4648 (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	C33H62O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	NDZXLSVMJHZLLK-KHPPLWFESA-N
InChI	InChI=1S/C33H62O4/c1-3-5-7-9-10-11-12-13-14-19-22-26-30-33(36)37-31(27-23-8-6-4- 2)28-24-20-17-15-16-18-21-25-29-32(34)35/h10-11,31H,3-9,12-30H2,1-2H3,(H,34,35)/ b11-10-
SMILES	CCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)