In-Silico Structure Database (LMISSD)

Common Name
TG(25:0/22:5(4Z,7Z,10Z,13Z,16Z)/36:0)
Systematic Name
1-pentacosanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-3-hexatriacontanoyl-sn-glycerol
LM ID
LMGL0301IT4P
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1287.205840
Formula
C86H158O6
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)
YNHVAPXDXGNEAW-HAJOHCOFSA-N
InChi (Click to copy)
InChI=1S/C86H158O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-39-40-41-42-43-44-45-46-47-48-50-53-55-58-61-64-67-70-73-76-79-85(88)91-82-83(92-86(89)80-77-74-71-68-65-62-59-56-51-33-30-27-24-21-18-15-12-9-6-3)81-90-84(87)78-75-72-69-66-63-60-57-54-52-49-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,51,56,62,65,71,74,83H,4-17,19-20,22-26,28-29,31-50,52-55,57-61,63-64,66-70,72-73,75-82H2,1-3H3/b21-18-,30-27-,56-51-,65-62-,74-71-/t83-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases