In-Silico Structure Database (LMISSD)

Common Name
TG(20:4(7E,10E,13E,16E)/20:1(13Z)/20:4(6E,8Z,11Z,14Z))
Systematic Name
1-(7E,10E,13E,16E-eicosatetraenoyl)-2-(13Z-eicosenoyl)-3-(6E,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301GK98
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
956.783290
Formula
C63H104O6
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)
JJKUFXKOJITIGW-SVUMTTITSA-N
InChi (Click to copy)
InChI=1S/C63H104O6/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/h10,13,17,19-22,24,26,28-29,31,35,37-38,40-41,44,60H,4-9,11-12,14-16,18,23,25,27,30,32-34,36,39,42-43,45-59H2,1-3H3/b13-10+,20-17-,22-19+,24-21-,29-26-,31-28+,38-35-,40-37+,44-41+/t60-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCC/C=C\CCCCCC)=O)COC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O

References

Other Databases