In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:2(5Z,8Z))
Systematic Name
1-(13Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(5Z,8Z-eicosadienoyl)-sn-glycerol
LM ID
LMGL0301BVVU
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
930.767640
Formula
C61H102O6
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)
NXELCDHMTXVGKF-FDCCUSDXSA-N
InChi (Click to copy)
InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,26,29,33-34,36-37,42-43,45-46,58H,4-7,9-10,12-14,16,19,21-25,27-28,30-32,35,38-41,44,47-57H2,1-3H3/b11-8-,18-15-,20-17-,29-26-,36-33-,37-34-,45-42-,46-43-/t58-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\CCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCC/C=C\CCCC)=O

References

Other Databases