In-Silico Structure Database (LMISSD)

Common Name
TG(20:4(7E,10E,13E,16E)/18:0/22:5(4Z,7Z,10Z,13Z,16Z))
Systematic Name
1-(7E,10E,13E,16E-eicosatetraenoyl)-2-octadecanoyl-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycerol
LM ID
LMGL0301GJOT
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)
DRVQYJWVTWSOOR-HYOZQPJLSA-N
InChi (Click to copy)
InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h11,14,16,19-20,23,25,28-29,31-33,37-38,40-41,47,50,60H,4-10,12-13,15,17-18,21-22,24,26-27,30,34-36,39,42-46,48-49,51-59H2,1-3H3/b14-11+,19-16-,23-20+,28-25-,32-29+,33-31-,40-37+,41-38-,50-47-/t60-/m1/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O

References

Other Databases