In-Silico Structure Database (LMISSD)

Common Name
TG(20:4(7E,10E,13E,16E)/24:4(5Z,8Z,11Z,14Z)/16:1(9Z))
Systematic Name
1-(7E,10E,13E,16E-eicosatetraenoyl)-2-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol
LM ID
LMGL0301GMSI
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
956.783290
Formula
C63H104O6
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)
BPJQDEGKGKIXGM-JYFLKURBSA-N
InChi (Click to copy)
InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h11,14,20-21,23-24,27-29,31-33,36,38-39,41,45,48,60H,4-10,12-13,15-19,22,25-26,30,34-35,37,40,42-44,46-47,49-59H2,1-3H3/b14-11+,23-20+,24-21-,29-27-,32-31-,33-28+,39-36-,41-38+,48-45-/t60-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\CCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)=O)COC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O

References

Other Databases