In-Silico Structure Database (LMISSD)

Common Name
TG(P-16:0/18:2(9E,12E)/22:5(7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(1Z-hexadecenyl)-2-(9E,12E-octadecadienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol
LM ID
LMGL03049HDH
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
888.757075
Formula
C59H100O5
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]
1Z-alkenyldiacylglycerols [GL0304]

String Representations

InChiKey (Click to copy)
KCBSMRRXVNSJDD-CSLNIGHISA-N
InChi (Click to copy)
InChI=1S/C59H100O5/c1-4-7-10-13-16-19-22-25-28-29-30-31-33-34-37-40-43-46-49-52-58(60)63-56-57(55-62-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)64-59(61)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28,30-32,34,37,51,54,57H,4-6,8-9,11-15,18,21-24,27,29,33,35-36,38-50,52-53,55-56H2,1-3H3/b10-7-,19-16-,20-17+,28-25-,31-30-,32-26+,37-34-,54-51-/t57-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)CO/C=C\CCCCCCCCCCCCCC

References

Other Databases