In-Silico Structure Database (LMISSD)

Common Name
TG(20:2(5Z,8Z)/39:0/26:2(5E,9Z))
Systematic Name
1-(5Z,8Z-eicosadienoyl)-2-nonatriacontanoyl-3-(5Z,9E-hexacosadienoyl)-sn-glycerol
LM ID
LMGL0301FHI0
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1317.252790
Formula
C88H164O6
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)
OBZCCVWRLINLQQ-CFDGPNLJSA-N
InChi (Click to copy)
InChI=1S/C88H164O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-38-39-40-41-42-43-44-45-46-47-48-49-51-53-55-58-61-64-67-70-73-76-79-82-88(91)94-85(83-92-86(89)80-77-74-71-68-65-62-59-56-30-27-24-21-18-15-12-9-6-3)84-93-87(90)81-78-75-72-69-66-63-60-57-54-52-50-36-34-32-29-26-23-20-17-14-11-8-5-2/h57,59-60,62,68-69,71-72,85H,4-56,58,61,63-67,70,73-84H2,1-3H3/b60-57-,62-59-,71-68-,72-69+/t85-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C/CC/C=C\CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\CCCCCCCCCCC)=O

References

Other Databases