In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/21:0/26:2(5Z,9Z))
Systematic Name
1-dodecanoyl-2-heneicosanoyl-3-(5Z,9Z-hexacosadienoyl)-sn-glycerol
LM ID
LMGL03019N8I
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)
MELXIAOSNCUCFA-NPMKQIDDSA-N
InChi (Click to copy)
InChI=1S/C62H116O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-31-32-33-35-36-38-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-39-37-34-28-26-24-22-20-17-14-11-8-5-2/h35-36,43,46,59H,4-34,37-42,44-45,47-58H2,1-3H3/b36-35-,46-43-/t59-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases