In-Silico Structure Database (LMISSD)

Common Name
TG(34:0/20:4(5E,8E,11E,14E)/18:2(9Z,11Z))
Systematic Name
1-tetratriacontanoyl-2-(5E,8E,11E,14E-eicosatetraenoyl)-3-(9Z,11Z-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301KQFB
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1131.018040
Formula
C75H134O6
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)
OCKSJQDSFRKROR-ZYZJTSEHSA-N
InChi (Click to copy)
InChI=1S/C75H134O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-44-29-26-23-20-17-14-11-8-5-2/h17,20-21,24,26-27,29,46,48,51,57,60,72H,4-16,18-19,22-23,25,28,30-45,47,49-50,52-56,58-59,61-71H2,1-3H3/b20-17+,24-21-,29-26+,46-27-,51-48+,60-57+/t72-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C=C/CCCCCC)[C@]([H])(OC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases