In-Silico Structure Database (LMISSD)

Common Name
TG(20:3(8Z,11Z,14Z)/35:0/17:2(9Z,12Z))
Systematic Name
1-(8Z,11Z,14Z-eicosatrienoyl)-2-pentatriacontanoyl-3-(9Z,12Z-heptadecadienoyl)-sn-glycerol
LM ID
LMGL0301FRU0
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)
NTXABCJHELLUGO-AMQSVUHBSA-N
InChi (Click to copy)
InChI=1S/C75H136O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-51-54-57-60-63-66-69-75(78)81-72(70-79-73(76)67-64-61-58-55-52-49-27-24-21-18-15-12-9-6-3)71-80-74(77)68-65-62-59-56-53-50-47-45-29-26-23-20-17-14-11-8-5-2/h15,17-18,20,24,26-27,29,47,50,72H,4-14,16,19,21-23,25,28,30-46,48-49,51-71H2,1-3H3/b18-15-,20-17-,27-24-,29-26-,50-47-/t72-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases