In-Silico Structure Database (LMISSD)

Common Name
TG(36:0/18:3(9Z,12Z,15Z)/39:0)
Systematic Name
1-hexatriacontanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-3-nonatriacontanoyl-sn-glycerol
LM ID
LMGL0301KZ9K
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1431.393640
Formula
C96H182O6
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)
JTAWJPWSHFIKBM-XIZNCWFCSA-N
InChi (Click to copy)
InChI=1S/C96H182O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-46-47-48-50-52-54-56-58-60-62-64-66-69-71-74-77-80-83-86-89-95(98)101-92-93(102-96(99)90-87-84-81-78-75-72-67-27-24-21-18-15-12-9-6-3)91-100-94(97)88-85-82-79-76-73-70-68-65-63-61-59-57-55-53-51-49-45-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,67,93H,4-8,10-11,13-17,19-20,22-26,28-66,68-92H2,1-3H3/b12-9-,21-18-,67-27-/t93-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases