In-Silico Structure Database (LMISSD)

Common Name
TG(35:0/17:2(9Z,12Z)/20:3(5Z,8Z,11Z))
Systematic Name
1-pentatriacontanoyl-2-(9Z,12Z-heptadecadienoyl)-3-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL0301KTRL
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1133.033690
Formula
C75H136O6
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)
TVJZCSBTXYJLES-VNJIUXEDSA-N
InChi (Click to copy)
InChI=1S/C75H136O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-51-53-56-59-62-65-68-74(77)80-71-72(81-75(78)69-66-63-60-57-54-49-27-24-21-18-15-12-9-6-3)70-79-73(76)67-64-61-58-55-52-50-47-45-29-26-23-20-17-14-11-8-5-2/h15,18,24,26-27,29,47,50,55,58,72H,4-14,16-17,19-23,25,28,30-46,48-49,51-54,56-57,59-71H2,1-3H3/b18-15-,27-24-,29-26-,50-47-,58-55-/t72-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases