In-Silico Structure Database (LMISSD)

O O O O H O
Common Name
TG(P-22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/36:0)
Systematic Name
1-(1Z-docosenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-hexatriacontanoyl-sn-glycerol
LM ID
LMGL0304AV1W
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1227.148325
Formula
C83H150O5
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)
DNYHEIGAZZKJIH-NTUQNCRWSA-N
InChi (Click to copy)
InChI=1S/C83H150O5/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/h9,12,18,21,27,30,49,53,59,62,68,71,75,78,81H,4-8,10-11,13-17,19-20,22-26,28-29,31-48,50-52,54-58,60-61,63-67,69-70,72-74,76-77,79-80H2,1-3H3/b12-9-,21-18-,30-27-,53-49-,62-59-,71-68-,78-75-/t81-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)CO/C=C\CCCCCCCCCCCCCCCCCCCC

References

Other Databases