In-Silico Structure Database (LMISSD)

Common Name
TG(36:0/24:4(5Z,8Z,11Z,14Z)/26:2(5Z,9E))
Systematic Name
1-hexatriacontanoyl-2-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-3-(5Z,9E-hexacosadienoyl)-sn-glycerol
LM ID
LMGL0301K2AY
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1327.237140
Formula
C89H162O6
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)
ZFPYXVLEQRUKHL-LTKDJIOKSA-N
InChi (Click to copy)
InChI=1S/C89H162O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-39-40-41-42-43-44-45-46-47-48-50-53-55-58-61-64-67-70-73-76-79-82-88(91)94-85-86(95-89(92)83-80-77-74-71-68-65-62-59-56-51-36-33-30-27-24-21-18-15-12-9-6-3)84-93-87(90)81-78-75-72-69-66-63-60-57-54-52-49-38-35-32-29-26-23-20-17-14-11-8-5-2/h30,33,51,56-57,60,62,65,69,71-72,74,86H,4-29,31-32,34-50,52-55,58-59,61,63-64,66-68,70,73,75-85H2,1-3H3/b33-30-,56-51-,60-57+,65-62-,72-69-,74-71-/t86-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\CC/C=C/CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases