In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/26:2(5Z,9E)/22:1(13Z))
Systematic Name
1-dodecanoyl-2-(5Z,9E-hexacosadienoyl)-3-(13Z-docosenoyl)-sn-glycerol
LM ID
LMGL03019PA9
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
968.877190
Formula
C63H116O6
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)
QMRBAFNRCYODCN-KTDWQBBCSA-N
InChi (Click to copy)
InChI=1S/C63H116O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-31-32-34-36-38-40-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-39-37-35-33-28-26-24-22-20-17-14-11-8-5-2/h24,26,36,38,45,48,60H,4-23,25,27-35,37,39-44,46-47,49-59H2,1-3H3/b26-24-,38-36+,48-45-/t60-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)[C@]([H])(OC(CCC/C=C\CC/C=C/CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases