In-Silico Structure Database (LMISSD)

Common Name
TG(35:0/30:0/18:2(2E,4E))
Systematic Name
1-pentatriacontanoyl-2-triacontanoyl-3-(2E,4E-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301KXLF
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1293.252790
Formula
C86H164O6
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)
QFAVCMRCNTYORT-PBZHHJMGSA-N
InChi (Click to copy)
InChI=1S/C86H164O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-41-42-43-44-46-47-49-51-53-55-58-61-64-67-70-73-76-79-85(88)91-82-83(81-90-84(87)78-75-72-69-66-63-60-57-27-24-21-18-15-12-9-6-3)92-86(89)80-77-74-71-68-65-62-59-56-54-52-50-48-45-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h69,72,75,78,83H,4-68,70-71,73-74,76-77,79-82H2,1-3H3/b72-69+,78-75-/t83-/m0/s1
SMILES (Click to copy)
C(OC(=O)/C=C\C=C\CCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases