In-Silico Structure Database (LMISSD)

Common Name
TG(20:3(5Z,8Z,11Z)/20:4(5Z,8Z,10E,14Z)/19:0)
Systematic Name
1-(5Z,8Z,11Z-eicosatrienoyl)-2-(5Z,8Z,10E,14Z-eicosatetraenoyl)-3-nonadecanoyl-sn-glycerol
LM ID
LMGL0301FKF5
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
946.798940
Formula
C62H106O6
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)
JFTLDUWJIYDLNC-DEQKZGNSSA-N
InChi (Click to copy)
InChI=1S/C62H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h17,20,25,28-29,32,34-35,37-38,43-44,46-47,59H,4-16,18-19,21-24,26-27,30-31,33,36,39-42,45,48-58H2,1-3H3/b20-17-,28-25-,32-29+,37-34-,38-35-,46-43-,47-44-/t59-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C=C\CC/C=C\CCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O

References

Other Databases