In-Silico Structure Database (LMISSD)

Common Name
TG(O-16:0/18:3(6Z,9Z,12Z)/11:0)
Systematic Name
1-hexadecyl-2-(6Z,9Z,12Z-octadecatrienoyl)-3-undecanoyl-sn-glycerol
LM ID
LMGL03029HIU
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
744.663175
Formula
C48H88O5
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]
Alkyldiacylglycerols [GL0302]

String Representations

InChiKey (Click to copy)
JXHQIECZTJYNQC-XCSCDNAQSA-N
InChi (Click to copy)
InChI=1S/C48H88O5/c1-4-7-10-13-16-19-21-23-25-26-28-30-33-36-39-42-48(50)53-46(45-52-47(49)41-38-35-32-18-15-12-9-6-3)44-51-43-40-37-34-31-29-27-24-22-20-17-14-11-8-5-2/h16,19,23,25,28,30,46H,4-15,17-18,20-22,24,26-27,29,31-45H2,1-3H3/b19-16-,25-23-,30-28-/t46-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCCCC

References

Other Databases