In-Silico Structure Database (LMISSD)

Common Name
TG(P-16:0/18:3(9Z,12Z,15Z)/18:4(9E,11E,13E,15E))
Systematic Name
1-(1Z-hexadecenyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycerol
LM ID
LMGL03049HL1
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
832.694475
Formula
C55H92O5
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]
1Z-alkenyldiacylglycerols [GL0304]

String Representations

InChiKey (Click to copy)
YHLUDBBDOOVCBV-SRPXVYOCSA-N
InChi (Click to copy)
InChI=1S/C55H92O5/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-54(56)59-52-53(51-58-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)60-55(57)49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,13,16-17,19-20,22,25-26,28-29,47,50,53H,4-6,9,12,14-15,18,21,23-24,27,30-46,48-49,51-52H2,1-3H3/b10-7+,11-8-,16-13+,20-17-,22-19+,28-25+,29-26-,50-47-/t53-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)CO/C=C\CCCCCCCCCCCCCC

References

Other Databases