In-Silico Structure Database (LMISSD)

Common Name
TG(36:0/37:0/18:3(6Z,9Z,12Z))
Systematic Name
1-hexatriacontanoyl-2-heptatriacontanoyl-3-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerol
LM ID
LMGL0301K3C3
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)
GXDXOAXUSWMVKF-JAGLYLHLSA-N
InChi (Click to copy)
InChI=1S/C94H178O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-67-70-73-76-79-82-85-88-94(97)100-91(89-98-92(95)86-83-80-77-74-71-68-65-27-24-21-18-15-12-9-6-3)90-99-93(96)87-84-81-78-75-72-69-66-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,27,65,71,74,91H,4-17,19-20,22-26,28-64,66-70,72-73,75-90H2,1-3H3/b21-18-,65-27-,74-71-/t91-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases