In-Silico Structure Database (LMISSD)

Common Name
TG(29:0/18:2(9E,12E)/38:0)
Systematic Name
1-nonacosanoyl-2-(9E,12E-octadecadienoyl)-3-octatriacontanoyl-sn-glycerol
LM ID
LMGL0301JYSS
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1321.284090
Formula
C88H168O6
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)
KNEZOXWGLBSBAU-JBIYAIOTSA-N
InChi (Click to copy)
InChI=1S/C88H168O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-41-42-43-44-45-46-47-48-50-52-54-56-58-61-63-66-69-72-75-78-81-87(90)93-84-85(94-88(91)82-79-76-73-70-67-64-59-27-24-21-18-15-12-9-6-3)83-92-86(89)80-77-74-71-68-65-62-60-57-55-53-51-49-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,27,59,85H,4-17,19-20,22-26,28-58,60-84H2,1-3H3/b21-18+,59-27+/t85-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases