In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(2E,4E)/22:6(4Z,7Z,10Z,12E,16Z,19Z)/20:3(8Z,11Z,14Z))
Systematic Name
1-(2E,4E-octadecadienoyl)-2-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL0301CXLV
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
952.751990
Formula
C63H100O6
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)
YUTHRQWBUHTZCO-RNASNLBOSA-N
InChi (Click to copy)
InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,26,28-31,33,35,38-39,42,46,48-49,51-52,55,60H,4-6,8-9,11-15,18,21-25,27,32,34,36-37,40-41,43-45,47,50,53-54,56-59H2,1-3H3/b10-7-,19-16-,20-17-,29-26-,30-28+,33-31-,38-35-,42-39-,49-46+,51-48-,55-52+/t60-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O)COC(/C=C/C=C/CCCCCCCCCCCCC)=O

References

Other Databases