In-Silico Structure Database (LMISSD)

Common Name
TG(33:0/18:2(2E,4E)/38:0)
Systematic Name
1-tritriacontanoyl-2-(2E,4E-octadecadienoyl)-3-octatriacontanoyl-sn-glycerol
LM ID
LMGL0301KJVB
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1377.346690
Formula
C92H176O6
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)
PPOGUEUSOLJWNC-NRZSVDGQSA-N
InChi (Click to copy)
InChI=1S/C92H176O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-45-46-47-48-50-52-54-56-58-60-62-65-67-70-73-76-79-82-85-91(94)97-88-89(98-92(95)86-83-80-77-74-71-68-63-27-24-21-18-15-12-9-6-3)87-96-90(93)84-81-78-75-72-69-66-64-61-59-57-55-53-51-49-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h77,80,83,86,89H,4-76,78-79,81-82,84-85,87-88H2,1-3H3/b80-77+,86-83+/t89-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(/C=C/C=C/CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases