In-Silico Structure Database (LMISSD)

Common Name
TG(20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:4(7E,10E,13E,16E))
Systematic Name
1-(5Z,8Z,11Z-eicosatrienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(7E,10E,13E,16E-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301FKR3
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
950.736340
Formula
C63H98O6
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)
PUDXHRIYSWBHDE-AWSLXIJQSA-N
InChi (Click to copy)
InChI=1S/C63H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9-10,12-13,18-19,21-22,26-31,35-40,44-45,47-48,60H,4-8,11,14-17,20,23-25,32-34,41-43,46,49-59H2,1-3H3/b12-9-,13-10+,21-18-,22-19+,29-26-,30-27-,31-28+,38-35-,39-36-,40-37+,47-44-,48-45-/t60-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O

References

Other Databases