In-Silico Structure Database (LMISSD)

Common Name
TG(37:0/26:2(5Z,9Z)/26:1(5Z))
Systematic Name
1-heptatriacontanoyl-2-(5Z,9Z-hexacosadienoyl)-3-(5Z-hexacosenoyl)-sn-glycerol
LM ID
LMGL0301K7Z3
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1375.331040
Formula
C92H174O6
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)
NREBUHSWGVNPEU-FSDRBJGTSA-N
InChi (Click to copy)
InChI=1S/C92H174O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-41-42-43-44-45-46-47-48-49-50-53-55-58-61-64-67-70-73-76-79-82-85-91(94)97-88-89(98-92(95)86-83-80-77-74-71-68-65-62-59-56-52-39-36-33-30-27-24-21-18-15-12-9-6-3)87-96-90(93)84-81-78-75-72-69-66-63-60-57-54-51-38-35-32-29-26-23-20-17-14-11-8-5-2/h62,65,72,74-75,77,89H,4-61,63-64,66-71,73,76,78-88H2,1-3H3/b65-62-,75-72-,77-74-/t89-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\CCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\CC/C=C\CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases