In-Silico Structure Database (LMISSD)

Common Name
TG(26:2(5Z,9Z)/39:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-(5Z,9Z-hexacosadienoyl)-2-nonatriacontanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
LM ID
LMGL0301JMCS
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1341.252790
Formula
C90H164O6
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)
MZGDEBGSCSOPPF-DHPJENTFSA-N
InChi (Click to copy)
InChI=1S/C90H164O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-39-40-41-42-43-44-45-46-47-48-49-50-52-54-57-60-63-66-69-72-75-78-81-84-90(93)96-87(85-94-88(91)82-79-76-73-70-67-64-61-58-55-33-30-27-24-21-18-15-12-9-6-3)86-95-89(92)83-80-77-74-71-68-65-62-59-56-53-51-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,55,58-59,62,64,67,71,74,87H,4-17,19-20,22-26,28-29,31-54,56-57,60-61,63,65-66,68-70,72-73,75-86H2,1-3H3/b21-18-,30-27-,58-55-,62-59-,67-64-,74-71-/t87-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCC/C=C\CC/C=C\CCCCCCCCCCCCCCCC)=O

References

Other Databases