In-Silico Structure Database (LMISSD)

Common Name
TG(P-18:0/20:1(11E)/22:5(4Z,7Z,10Z,13Z,16Z))
Systematic Name
1-(1Z-octadecenyl)-2-(11E-eicosenoyl)-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycerol
LM ID
LMGL03049XWA
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
946.835325
Formula
C63H110O5
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)
TWYSZWSPCHIZQX-WSVKQORUSA-N
InChi (Click to copy)
InChI=1S/C63H110O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,25-26,28-29,32,34,38,41,47,50,55,58,61H,4-15,17-18,20-24,27,30-31,33,35-37,39-40,42-46,48-49,51-54,56-57,59-60H2,1-3H3/b19-16-,28-25-,29-26+,34-32-,41-38-,50-47-,58-55-/t61-/m1/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCC/C=C/CCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCC

References

Other Databases