In-Silico Structure Database (LMISSD)

Common Name
TG(22:6(4Z,7Z,10Z,12E,16Z,19Z)/16:1(7Z)/22:5(7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-2-(7Z-hexadecenoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol
LM ID
LMGL0301HU7K
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
950.736340
Formula
C63H98O6
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)
JSUOLQYZMAYYPN-SCAPVOTASA-N
InChi (Click to copy)
InChI=1S/C63H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25,27-28,30-34,37-42,47,50,60H,4-6,9,12-15,18,21-24,26,29,35-36,43-46,48-49,51-59H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,30-28+,33-31-,34-32-,40-38-,41-39-,42-37-,50-47-/t60-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCC/C=C\CCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O

References

Other Databases