In-Silico Structure Database (LMISSD)

Common Name
TG(14:1(9Z)/26:2(5E,9Z)/18:2(6Z,9Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-(5Z,9E-hexacosadienoyl)-3-(6Z,9Z-octadecadienoyl)-sn-glycerol
LM ID
LMGL03019459
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
936.814590
Formula
C61H108O6
Predict MS/MS spectrum ([M+NH4]+)
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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
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
SPGWOTCIYGHOAC-WZLLULBTSA-N
InChi (Click to copy)
InChI=1S/C61H108O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-32-33-35-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-25-23-20-17-14-11-8-5-2/h15,18,25,33-35,39,42-43,46,58H,4-14,16-17,19-24,26-32,36-38,40-41,44-45,47-57H2,1-3H3/b18-15-,34-25-,35-33-,42-39-,46-43+/t58-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\CCCCCCCC)[C@]([H])(OC(CCC/C=C/CC/C=C\CCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases