In-Silico Structure Database (LMISSD)

Common Name
TG(17:1(9Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,12E,16Z,19Z))
Systematic Name
1-(9Z-heptadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL0301A3Y3
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
914.736340
Formula
C60H98O6
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)
LBZLEXVOMHDTNK-NURHJPJASA-N
InChi (Click to copy)
InChI=1S/C60H98O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,24,26-32,35,38,44,47,57H,4-6,8-9,11-15,18,21-23,25,33-34,36-37,39-43,45-46,48-56H2,1-3H3/b10-7-,19-16-,20-17-,27-24-,29-28+,31-30-,32-26-,38-35-,47-44-/t57-/m1/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O

References

Other Databases