In-Silico Structure Database (LMISSD)

Common Name
TG(20:4(5Z,8Z,10E,14Z)/13:0/26:2(5Z,9E))
Systematic Name
1-(5Z,8Z,10E,14Z-eicosatetraenoyl)-2-tridecanoyl-3-(5Z,9E-hexacosadienoyl)-sn-glycerol
LM ID
LMGL0301FXQC
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
948.814590
Formula
C62H108O6
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)
OYKQCDWEVZEVPQ-KRSLQSMVSA-N
InChi (Click to copy)
InChI=1S/C62H108O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-35-37-39-41-44-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-42-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-43-40-38-36-34-27-25-23-20-17-14-11-8-5-2/h17,20,27,34-38,43-46,59H,4-16,18-19,21-26,28-33,39-42,47-58H2,1-3H3/b20-17-,34-27+,37-35+,38-36-,45-43-,46-44-/t59-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\CC/C=C/CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\C=C\CC/C=C\CCCCC)=O

References

Other Databases