In-Silico Structure Database (LMISSD)

Common Name
TG(37:0/34:0/20:3(8Z,11Z,14Z))
Systematic Name
1-heptatriacontanoyl-2-tetratriacontanoyl-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL0301K8HW
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)
ZCJFTBCPFOSPHS-PTUFGLKZSA-N
InChi (Click to copy)
InChI=1S/C94H178O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-45-46-47-49-50-52-54-56-58-60-63-66-69-72-75-78-81-84-87-93(96)99-90-91(89-98-92(95)86-83-80-77-74-71-68-65-62-30-27-24-21-18-15-12-9-6-3)100-94(97)88-85-82-79-76-73-70-67-64-61-59-57-55-53-51-48-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,65,68,91H,4-17,19-20,22-26,28-29,31-64,66-67,69-90H2,1-3H3/b21-18-,30-27-,68-65-/t91-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases