In-Silico Structure Database (LMISSD)

Common Name
TG(36:0/20:5(5Z,8Z,11Z,14Z,17Z)/28:0)
Systematic Name
1-hexatriacontanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-octacosanoyl-sn-glycerol
LM ID
LMGL0301K1G2
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1301.221490
Formula
C87H160O6
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)
PFRYWWISGSTQPZ-CUNAKUMNSA-N
InChi (Click to copy)
InChI=1S/C87H160O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-40-41-42-43-44-45-46-48-50-52-54-57-59-62-65-68-71-74-77-80-86(89)92-83-84(93-87(90)81-78-75-72-69-66-63-60-55-30-27-24-21-18-15-12-9-6-3)82-91-85(88)79-76-73-70-67-64-61-58-56-53-51-49-47-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,60,63,69,72,84H,4-8,10-11,13-17,19-20,22-26,28-29,31-59,61-62,64-68,70-71,73-83H2,1-3H3/b12-9-,21-18-,30-27-,63-60-,72-69-/t84-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases