In-Silico Structure Database (LMISSD)

Common Name
DG(22:0/0:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-docosanoyl-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol
LM ID
LMGL02019IYX
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
698.584925
Formula
C45H78O5
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]
Diradylglycerols [GL02]
Diacylglycerols [GL0201]

String Representations

InChiKey (Click to copy)
VPRVZUAPEZXOQS-FEXBNKBVSA-N
InChi (Click to copy)
InChI=1S/C45H78O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,25,27,31,33,43,46H,3-5,7,9-11,13,15-17,19,21-24,26,28-30,32,34-42H2,1-2H3/b8-6-,14-12-,20-18-,27-25-,33-31-/t43-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(O)COC(CCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases