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	LMFA07090015
Common Name	FAHFA 18:0/12O(FA 18:0)
Systematic Name	12-octadecanoyloxy-octadecanoic acid
Synonyms	12-SAHSA
Exact Mass	566.5274 (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	C36H70O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	13847803
HMDB ID	HMDB0112120
InChIKey	HCUIHIKPUYHKSQ-UHFFFAOYSA-N
InChI	InChI=1S/C36H70O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-22-25-29-33-36(39)40-34(30- 26-8-6-4-2)31-27-23-20-18-19-21-24-28-32-35(37)38/h34H,3-33H2,1-2H3,(H,37,38)
SMILES	CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 40 Rings 0 Aromatic Rings 0 Rotatable Bonds 34   van der Waals Molecular Volume 661.24 Topological Polar Surface Area 63.60 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 4   logP 12.40 Molar Refractivity 172.50