In-Silico Structure Database (LMISSD)

Common Name
TG(35:0/36:0/18:2(6Z,9Z))
Systematic Name
1-pentatriacontanoyl-2-hexatriacontanoyl-3-(6Z,9Z-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301KXZA
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)
DHFFWGUSHJIOAC-DQFMONALSA-N
InChi (Click to copy)
InChI=1S/C92H176O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-65-68-71-74-77-80-83-86-92(95)98-89(87-96-90(93)84-81-78-75-72-69-66-63-27-24-21-18-15-12-9-6-3)88-97-91(94)85-82-79-76-73-70-67-64-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h27,63,69,72,89H,4-26,28-62,64-68,70-71,73-88H2,1-3H3/b63-27-,72-69-/t89-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\CCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases