In-Silico Structure Database (LMISSD)

Common Name
TG(29:0/12:0/18:2(2E,4E))
Systematic Name
1-nonacosanoyl-2-dodecanoyl-3-(2E,4E-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301JW5K
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
956.877190
Formula
C62H116O6
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)
PQGNRHPVTSJFEK-ZGYSUTJZSA-N
InChi (Click to copy)
InChI=1S/C62H116O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-30-31-32-33-34-35-37-39-41-44-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-42-18-15-12-9-6-3)57-66-60(63)54-51-48-45-43-40-38-36-24-22-20-17-14-11-8-5-2/h45,48,51,54,59H,4-44,46-47,49-50,52-53,55-58H2,1-3H3/b48-45+,54-51-/t59-/m0/s1
SMILES (Click to copy)
C(OC(=O)/C=C\C=C\CCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases