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	LMFA07090135
Common Name	FAHFA 16:1(9Z)1/3O(FA 10:0)
Systematic Name	3-(9Z-hexadecenoyloxy)-decanoic acid
Synonyms	-
Exact Mass	424.3553 (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	C26H48O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	NJJSIZAZJSWBRS-QXMHVHEDSA-N
InChI	InChI=1S/C26H48O4/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-22-26(29)30-24(23-25(27) 28)21-19-17-8-6-4-2/h11-12,24H,3-10,13-23H2,1-2H3,(H,27,28)/b12-11-
SMILES	CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCC)CC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 30 Rings 0 Aromatic Rings 0 Rotatable Bonds 23   van der Waals Molecular Volume 485.60 Topological Polar Surface Area 63.60 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 4   logP 8.28 Molar Refractivity 126.24