In-Silico Structure Database (LMISSD)

Common Name
TG(35:0/18:3(6Z,9Z,12Z)/38:0)
Systematic Name
1-pentatriacontanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-3-octatriacontanoyl-sn-glycerol
LM ID
LMGL0301KUVV
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)
JLNLBCKNYRDLJK-CIJOEOTMSA-N
InChi (Click to copy)
InChI=1S/C94H178O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-46-47-48-50-52-54-56-58-60-62-64-67-69-72-75-78-81-84-87-93(96)99-90-91(100-94(97)88-85-82-79-76-73-70-65-27-24-21-18-15-12-9-6-3)89-98-92(95)86-83-80-77-74-71-68-66-63-61-59-57-55-53-51-49-45-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,27,65,73,76,91H,4-17,19-20,22-26,28-64,66-72,74-75,77-90H2,1-3H3/b21-18-,65-27-,76-73-/t91-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases