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	LMFA07090082
Common Name	FAHFA 15:0/12O(FA 18:0)
Systematic Name	12-pentadecanoyloxy-octadecanoic acid
Synonyms	12-PDAHSA;12-Pentadecanoyloxystearic acid
Exact Mass	524.4805 (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	C33H64O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	101527456
InChIKey	XSUVALZHWBJLBX-UHFFFAOYSA-N
InChI	InChI=1S/C33H64O4/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/h31H,3-30H2,1-2H3,(H,34,35)
SMILES	CCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 37 Rings 0 Aromatic Rings 0 Rotatable Bonds 31   van der Waals Molecular Volume 609.34 Topological Polar Surface Area 63.60 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 4   logP 11.23 Molar Refractivity 158.65