In-Silico Structure Database (LMISSD)

Common Name
TG(33:0/29:0/26:2(5E,9Z))
Systematic Name
1-tritriacontanoyl-2-nonacosanoyl-3-(5Z,9E-hexacosadienoyl)-sn-glycerol
LM ID
LMGL0301KMXL
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1363.331040
Formula
C91H174O6
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)
KGJZZCTYZAIHDS-PPAXNWJWSA-N
InChi (Click to copy)
InChI=1S/C91H174O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-42-44-45-46-47-49-51-54-57-60-63-66-69-72-75-78-81-84-90(93)96-87-88(86-95-89(92)83-80-77-74-71-68-65-62-59-56-53-50-39-36-33-30-27-24-21-18-15-12-9-6-3)97-91(94)85-82-79-76-73-70-67-64-61-58-55-52-48-43-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h59,62,71,74,88H,4-58,60-61,63-70,72-73,75-87H2,1-3H3/b62-59-,74-71+/t88-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C/CC/C=C\CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases