In-Silico Structure Database (LMISSD)

Common Name
TG(P-16:1(11Z)/17:1(9Z)/20:4(5Z,8Z,11Z,13E))
Systematic Name
1-(1Z,11Z-hexadecadienyl)-2-(9Z-heptadecenoyl)-3-(5Z,8Z,11Z,13E-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL03049LPY
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
848.725775
Formula
C56H96O5
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)
CCYOQUJBDUGVKX-SASVUICNSA-N
InChi (Click to copy)
InChI=1S/C56H96O5/c1-4-7-10-13-16-19-22-25-28-29-30-32-34-37-40-43-46-49-55(57)60-53-54(52-59-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)61-56(58)50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h15,18-19,22-23,25-26,28,30,32,37,40,48,51,54H,4-14,16-17,20-21,24,27,29,31,33-36,38-39,41-47,49-50,52-53H2,1-3H3/b18-15-,22-19+,26-23-,28-25-,32-30-,40-37-,51-48-/t54-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\CCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)CO/C=C\CCCCCCCC/C=C\CCCC

References

Other Databases