In-Silico Structure Database (LMISSD)

Common Name
TG(22:5(4Z,7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z)/18:1(6Z))
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(6Z-octadecenoyl)-sn-glycerol
LM ID
LMGL0301HMP7
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
956.783290
Formula
C63H104O6
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)
QBWADJOFGLGJEL-ZKEKSDICSA-N
InChi (Click to copy)
InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,31,33,36,38-41,43,47,50,60H,4-15,18,21-24,27,30,32,34-35,37,42,44-46,48-49,51-59H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,33-31-,39-36-,41-38-,43-40-,50-47-/t60-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\CCCCCCCCCCC)[C@]([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases