In-Silico Structure Database (LMISSD)

Common Name
TG(24:0/24:4(5Z,8Z,11Z,14Z)/20:2(11Z,14Z))
Systematic Name
1-tetracosanoyl-2-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-3-(11Z,14Z-eicosadienoyl)-sn-glycerol
LM ID
LMGL0301IELO
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1074.955440
Formula
C71H126O6
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
GCHPXTHCZTWMMT-WAUNFQLXSA-N
InChi (Click to copy)
InChI=1S/C71H126O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,29-30,32,36,38,44,47,53,56,68H,4-17,19-20,22-26,28,31,33-35,37,39-43,45-46,48-52,54-55,57-67H2,1-3H3/b21-18-,30-27-,32-29-,38-36-,47-44-,56-53-/t68-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases