In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/22:1(13Z)/26:2(5Z,9E))
Systematic Name
1-dodecanoyl-2-(13Z-docosenoyl)-3-(5Z,9E-hexacosadienoyl)-sn-glycerol
LM ID
LMGL03019OC3
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)
QZPQKDUOLGURGI-ZLGIPPAGSA-N
InChi (Click to copy)
InChI=1S/C63H116O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-31-32-34-35-37-39-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-40-38-36-33-28-26-24-22-20-17-14-11-8-5-2/h24,26,35,37,44,47,60H,4-23,25,27-34,36,38-43,45-46,48-59H2,1-3H3/b26-24-,37-35+,47-44-/t60-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\CC/C=C/CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases