In-Silico Structure Database (LMISSD)

Common Name
TG(20:4(5E,8E,11E,14E)/24:1(15Z)/20:4(7E,10E,13E,16E))
Systematic Name
1-(5E,8E,11E,14E-eicosatetraenoyl)-2-(15Z-tetracosenoyl)-3-(7E,10E,13E,16E-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301FV6H
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1012.845890
Formula
C67H112O6
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)
XGYSDEMZLFXPNP-KDINZUKRSA-N
InChi (Click to copy)
InChI=1S/C67H112O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-37-40-43-46-49-52-55-58-61-67(70)73-64(62-71-65(68)59-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)63-72-66(69)60-57-54-51-48-45-42-39-36-30-27-24-21-18-15-12-9-6-3/h11,14,18,20-21,23,25,27-30,35,39,41-42,44,48,51,64H,4-10,12-13,15-17,19,22,24,26,31-34,36-38,40,43,45-47,49-50,52-63H2,1-3H3/b14-11+,21-18+,23-20+,28-25-,30-27+,35-29+,42-39+,44-41+,51-48+/t64-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)[C@]([H])(OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O

References

Other Databases