In-Silico Structure Database (LMISSD)

Common Name
TG(31:0/39:0/18:2(9E,11E))
Systematic Name
1-hentriacontanoyl-2-nonatriacontanoyl-3-(9E,11E-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301KCWS
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)
OKRDAYQKJOOQGH-GFTDTRCNSA-N
InChi (Click to copy)
InChI=1S/C91H174O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-43-44-45-46-47-48-49-51-53-55-57-59-61-64-67-70-73-76-79-82-85-91(94)97-88(86-95-89(92)83-80-77-74-71-68-65-62-27-24-21-18-15-12-9-6-3)87-96-90(93)84-81-78-75-72-69-66-63-60-58-56-54-52-50-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h21,24,27,62,88H,4-20,22-23,25-26,28-61,63-87H2,1-3H3/b24-21+,62-27+/t88-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C/C=C/CCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases