In-Silico Structure Database (LMISSD)

Common Name
TG(38:0/18:3(9Z,12Z,15Z)/35:0)
Systematic Name
1-octatriacontanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-3-pentatriacontanoyl-sn-glycerol
LM ID
LMGL0301LAV6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1403.362340
Formula
C94H178O6
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)
FRYDQCSBTYKUJB-BVCFZJOVSA-N
InChi (Click to copy)
InChI=1S/C94H178O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-46-47-48-50-52-54-56-58-60-62-64-67-69-72-75-78-81-84-87-93(96)99-90-91(100-94(97)88-85-82-79-76-73-70-65-27-24-21-18-15-12-9-6-3)89-98-92(95)86-83-80-77-74-71-68-66-63-61-59-57-55-53-51-49-45-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,65,91H,4-8,10-11,13-17,19-20,22-26,28-64,66-90H2,1-3H3/b12-9-,21-18-,65-27-/t91-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases