In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(11E)/18:2(6Z,9Z)/20:4(7E,10E,13E,16E))
Systematic Name
1-(11E-octadecenoyl)-2-(6Z,9Z-octadecadienoyl)-3-(7E,10E,13E,16E-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301BJNP
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
904.751990
Formula
C59H100O6
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)
YLXCEEIAFDDARV-BYUQAHGWSA-N
InChi (Click to copy)
InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h10,13,19-20,22-23,27-29,31,34,37-38,41,56H,4-9,11-12,14-18,21,24-26,30,32-33,35-36,39-40,42-55H2,1-3H3/b13-10+,22-19+,23-20+,29-28+,31-27-,37-34+,41-38-/t56-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)[C@]([H])(OC(CCCC/C=C\C/C=C\CCCCCCCC)=O)COC(CCCCCCCCC/C=C/CCCCCC)=O

References

Other Databases