In-Silico Structure Database (LMISSD)

Common Name
TG(22:6(4Z,7Z,10Z,12E,16Z,19Z)/17:1(9Z)/20:4(5E,8E,11E,14E))
Systematic Name
1-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-2-(9Z-heptadecenoyl)-3-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301HVD4
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
938.736340
Formula
C62H98O6
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)
MUNAGHOJBQOJGE-GHCGBRJASA-N
InChi (Click to copy)
InChI=1S/C62H98O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-40-43-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,24,26-31,33-34,37-38,40,42,45-46,49,59H,4-6,8-9,11-15,18,21-23,25,32,35-36,39,41,43-44,47-48,50-58H2,1-3H3/b10-7-,19-16-,20-17+,27-24-,29-26+,30-28+,33-31-,37-34+,40-38-,45-42+,49-46-/t59-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O

References

Other Databases