In-Silico Structure Database (LMISSD)

Common Name
TG(38:0/33:0/18:3(6Z,9Z,12Z))
Systematic Name
1-octatriacontanoyl-2-tritriacontanoyl-3-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerol
LM ID
LMGL0301LDQL
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1375.331040
Formula
C92H174O6
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)
ULXOFIZRNDRLBZ-ILZUNJBSSA-N
InChi (Click to copy)
InChI=1S/C92H174O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-45-46-47-48-50-51-53-55-57-59-61-64-67-70-73-76-79-82-85-91(94)97-88-89(87-96-90(93)84-81-78-75-72-69-66-63-27-24-21-18-15-12-9-6-3)98-92(95)86-83-80-77-74-71-68-65-62-60-58-56-54-52-49-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,27,63,69,72,89H,4-17,19-20,22-26,28-62,64-68,70-71,73-88H2,1-3H3/b21-18-,63-27-,72-69-/t89-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases