In-Silico Structure Database (LMISSD)

Common Name
TG(20:3(5Z,8Z,11Z)/20:4(7E,10E,13E,16E)/20:4(5E,8E,11E,14E))
Systematic Name
1-(5Z,8Z,11Z-eicosatrienoyl)-2-(7E,10E,13E,16E-eicosatetraenoyl)-3-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301FKPN
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)
DDCAFSSPRFISHC-NVJISKEKSA-N
InChi (Click to copy)
InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h12,15-16,19,21,24-26,28-30,33-35,37-39,42-44,46-47,60H,4-11,13-14,17-18,20,22-23,27,31-32,36,40-41,45,48-59H2,1-3H3/b15-12+,19-16+,24-21+,28-25+,29-26-,33-30+,37-34+,38-35-,42-39+,46-43+,47-44-/t60-/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(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O)COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O

References

Other Databases