In-Silico Structure Database (LMISSD)

Common Name
FAHFA 14:0/12O(FA 18:0)
Systematic Name
12-tetradecanoyloxy-octadecanoic acid
LM ID
LMFA07090093
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
510.464810
Formula
C32H62O4
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)
ZWLRESZXRFHFKD-UHFFFAOYSA-N
InChi (Click to copy)
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)27-23-19-16-14-15-17-20-24-28-31(33)34/h30H,3-29H2,1-2H3,(H,33,34)
SMILES (Click to copy)
CCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O

References

Other Databases

PubChem CID
87256255
KEGG ID
HMDB ID

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