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	LMFA07090093
Common Name	FAHFA 14:0/12O(FA 18:0)
Systematic Name	12-tetradecanoyloxy-octadecanoic acid
Synonyms	12-MAHSA;12-Myristoyloxystearic acid
Exact Mass	510.4648 (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	C32H62O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	87256255
InChIKey	ZWLRESZXRFHFKD-UHFFFAOYSA-N
InChI	InChI=1S/C32H62O4/c1-3-5-7-9-10-11-12-13-18-21-25-29-32(35)36-30(26-22-8-6-4-2)2 7-23-19-16-14-15-17-20-24-28-31(33)34/h30H,3-29H2,1-2H3,(H,33,34)
SMILES	CCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 36 Rings 0 Aromatic Rings 0 Rotatable Bonds 30   van der Waals Molecular Volume 592.04 Topological Polar Surface Area 63.60 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 4   logP 10.84 Molar Refractivity 154.03