In-Silico Structure Database (LMISSD)

Common Name
TG(35:0/20:4(5Z,8Z,11Z,13E)/18:0)
Systematic Name
1-pentatriacontanoyl-2-(5Z,8Z,11Z,13E-eicosatetraenoyl)-3-octadecanoyl-sn-glycerol
LM ID
LMGL0301KVUW
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1149.064990
Formula
C76H140O6
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)
PAQYIJRQOZELMU-ZLMCWSKRSA-N
InChi (Click to copy)
InChI=1S/C76H140O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-45-29-26-23-20-17-14-11-8-5-2/h20,23,26,29,49,52,58,61,73H,4-19,21-22,24-25,27-28,30-48,50-51,53-57,59-60,62-72H2,1-3H3/b23-20+,29-26-,52-49-,61-58-/t73-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C=C\CCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases