In-Silico Structure Database (LMISSD)

Common Name
TG(16:1(7Z)/13:0/20:3(5Z,8Z,11Z))
Systematic Name
1-(7Z-hexadecenoyl)-2-tridecanoyl-3-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL0301AMCM
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
812.689390
Formula
C52H92O6
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)
HVQSYUUEUVPGKW-XCHBVVDESA-N
InChi (Click to copy)
InChI=1S/C52H92O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-31-34-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-32-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-33-30-28-23-20-17-14-11-8-5-2/h24-25,27-30,34,36,49H,4-23,26,31-33,35,37-48H2,1-3H3/b25-24-,29-27-,30-28-,36-34-/t49-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCC/C=C\CCCCCCCC)=O

References

Other Databases