In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:2(9Z,12Z))
Systematic Name
1-(13Z-octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-(9Z,12Z-heptadecadienoyl)-sn-glycerol
LM ID
LMGL0301BWFT
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
914.736340
Formula
C60H98O6
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)
XMGHLTXIJKMNDD-CWIOKEPOSA-N
InChi (Click to copy)
InChI=1S/C60H98O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-33-36-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7,10,14-19,24-25,27-28,30-31,36,39,45,48,57H,4-6,8-9,11-13,20-23,26,29,32-35,37-38,40-44,46-47,49-56H2,1-3H3/b10-7-,17-14-,18-15-,19-16-,27-24-,28-25-,31-30-,39-36-,48-45-/t57-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)[C@]([H])(OC(CC/C=C\C/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