In-Silico Structure Database (LMISSD)

Common Name
TG(20:5(5Z,8Z,11Z,14Z,17Z)/20:1(13E)/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1,3-di-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(13E-eicosenoyl)-sn-glycerol
LM ID
LMGL0301GQJC
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
952.751990
Formula
C63H100O6
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)
HBOJOKGVGUENFI-ZAQJTEHTSA-N
InChi (Click to copy)
InChI=1S/C63H100O6/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/h7-8,10-11,16-17,19-21,24-26,28-29,34-35,37-38,43-44,46-47,60H,4-6,9,12-15,18,22-23,27,30-33,36,39-42,45,48-59H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21+,28-25-,29-26-,37-34-,38-35-,46-43-,47-44-
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCC/C=C/CCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases