In-Silico Structure Database (LMISSD)

Common Name
FAHFA 16:0/12O(FA 18:0)
Systematic Name
12-hexadecanoyloxy-octadecanoic acid
LM ID
LMFA07090007
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
538.496110
Formula
C34H66O4
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acid estolides [FA0709]

String Representations

InChiKey (Click to copy)
XXHBLSWAKHZVLN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C34H66O4/c1-3-5-7-9-10-11-12-13-14-15-20-23-27-31-34(37)38-32(28-24-8-6-4-2)29-25-21-18-16-17-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)
SMILES (Click to copy)
CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O

References

Other Databases

PubChem CID
86290202
KEGG ID
HMDB ID
HMDB0112113

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 626.64
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 11.62
Molar Refractivity 163.27