In-Silico Structure Database (LMISSD)

Common Name
FAHFA 12:1(5Z)/3O(FA 16:0)
Systematic Name
3-O-5Z-dodecenoyl-3-hydroxyhexadecanoic acid
LM ID
LMFA0709A234
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
452.386560
Formula
C28H52O4
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)
JSMBSCAELWOYGA-SDXDJHTJSA-N
InChi (Click to copy)
InChI=1S/C28H52O4/c1-3-5-7-9-11-13-14-16-17-19-21-23-26(25-27(29)30)32-28(31)24-22-20-18-15-12-10-8-6-4-2/h15,18,26H,3-14,16-17,19-25H2,1-2H3,(H,29,30)/b18-15-
SMILES (Click to copy)
CCCCCCCCCCCCCC(CC(=O)O)OC(=O)CCC/C=C\CCCCCC

References

Other Databases