Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07090046
Common NameFAHFA(18:0/11-O-16:0)
Systematic Name11-octadecanoyloxy-hexadecanoic acid
Synonyms11-SAHPA
Exact Mass
538.4961 (neutral)    Calculate m/z:
FormulaC34H66O4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acid estolides [FA0709]
AbbrevFAHFA 34:1;O
Abbrev ChainsFAHFA 18:0/11-O-16:0
PubChem CID126457349
HMDB IDHMDB0112151
InChIKeyWUOZOGTVMJXVDI-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C34H66O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-27-31-34(37)38-32(28-24-6-4-2)29-25-21-18-17-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)
Click to highlight InChI
SMILES
C(CCCCCCCCC(=O)O)C(OC(CCCCCCCCCCCCCCCCC)=O)CCCCC
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms38Rings0Aromatic Rings0Rotatable Bonds32
 van der Waals
Molecular Volume
626.64Topological Polar
Surface Area
63.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP11.62Molar
Refractivity
163.27