In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(6Z)/14:1(9Z)/11:0)
Systematic Name
1-(6Z-octadecenoyl)-2-(9Z-tetradecenoyl)-3-undecanoyl-sn-glycerol
LM ID
LMGL0301B8W2
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
732.626790
Formula
C46H84O6
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)
XABXHNZTLRJHRY-MBTYRJHSSA-N
InChi (Click to copy)
InChI=1S/C46H84O6/c1-4-7-10-13-16-19-21-22-23-24-26-27-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-18-15-12-9-6-3)52-46(49)40-37-34-31-28-25-20-17-14-11-8-5-2/h14,17,26-27,43H,4-13,15-16,18-25,28-42H2,1-3H3/b17-14-,27-26-/t43-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCC/C=C\CCCCCCCCCCC)=O

References

Other Databases