In-Silico Structure Database (LMISSD)

Common Name
FAHFA 18:1(9Z)/12O(FA 18:0)
Systematic Name
12-(9Z-octadecenoyloxy)-octadecanoic acid
LM ID
LMISFA07090031
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
564.511760
Formula
C36H68O4
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)
OCHJVQODRYVDAA-YPKPFQOOSA-N
InChi (Click to copy)
InChI=1S/C36H68O4/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/h13-14,34H,3-12,15-33H2,1-2H3,(H,37,38)/b14-13-
SMILES (Click to copy)
CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O

References

Other Databases

PubChem CID
87633653
KEGG ID
HMDB ID
HMDB0112105