In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(13Z)/11:0/18:2(6Z,9Z))
Systematic Name
1-(13Z-octadecenoyl)-2-undecanoyl-3-(6Z,9Z-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301BSQF
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
786.673740
Formula
C50H90O6
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)
HECNGJXOLOWDCE-JUUISQNNSA-N
InChi (Click to copy)
InChI=1S/C50H90O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-34-36-39-42-48(51)54-45-47(56-50(53)44-41-38-33-18-15-12-9-6-3)46-55-49(52)43-40-37-35-32-30-28-26-24-22-20-17-14-11-8-5-2/h13,16,24,26,30,32,47H,4-12,14-15,17-23,25,27-29,31,33-46H2,1-3H3/b16-13-,26-24-,32-30-/t47-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\CCCCCCCC)[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\CCCC)=O

References

Other Databases