In-Silico Structure Database (LMISSD)

Common Name
TG(34:0/37:0/20:3(5Z,8Z,11Z))
Systematic Name
1-tetratriacontanoyl-2-heptatriacontanoyl-3-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL0301KSQP
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1403.362340
Formula
C94H178O6
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)
DOOABARQMRONMF-BIKIVPFQSA-N
InChi (Click to copy)
InChI=1S/C94H178O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-45-46-47-49-51-53-55-57-59-61-64-67-70-73-76-79-82-85-88-94(97)100-91(89-98-92(95)86-83-80-77-74-71-68-65-62-30-27-24-21-18-15-12-9-6-3)90-99-93(96)87-84-81-78-75-72-69-66-63-60-58-56-54-52-50-48-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h27,30,65,68,74,77,91H,4-26,28-29,31-64,66-67,69-73,75-76,78-90H2,1-3H3/b30-27-,68-65-,77-74-/t91-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases