In-Silico Structure Database (LMISSD)

Common Name
TG(O-22:1(11Z)/22:4(7Z,10Z,13Z,16Z)/36:0)
Systematic Name
1-(11Z-docosenyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-hexatriacontanoyl-sn-glycerol
LM ID
LMGL0302BBQR
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1231.179625
Formula
C83H154O5
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]
Alkyldiacylglycerols [GL0302]

String Representations

InChiKey (Click to copy)
KHKVCLHYLQWTNP-LEAXOFKOSA-N
InChi (Click to copy)
InChI=1S/C83H154O5/c1-4-7-10-13-16-19-22-25-28-31-34-36-37-38-39-40-41-42-43-44-45-46-47-48-50-52-55-58-61-64-67-70-73-76-82(84)87-80-81(79-86-78-75-72-69-66-63-60-57-54-51-35-32-29-26-23-20-17-14-11-8-5-2)88-83(85)77-74-71-68-65-62-59-56-53-49-33-30-27-24-21-18-15-12-9-6-3/h18,21,27,30,32,35,49,53,59,62,81H,4-17,19-20,22-26,28-29,31,33-34,36-48,50-52,54-58,60-61,63-80H2,1-3H3/b21-18-,30-27-,35-32-,53-49-,62-59-/t81-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCC/C=C\CCCCCCCCCC

References

Other Databases