In-Silico Structure Database (LMISSD)

Common Name
TG(P-16:0/20:4(5Z,8Z,11Z,13E)/18:2(2E,4E))
Systematic Name
1-(1Z-hexadecenyl)-2-(5Z,8Z,11Z,13E-eicosatetraenoyl)-3-(2E,4E-octadecadienoyl)-sn-glycerol
LM ID
LMGL03049IKD
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
862.741425
Formula
C57H98O5
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)
HNYRJZYADIAJFI-WTNHSXCDSA-N
InChi (Click to copy)
InChI=1S/C57H98O5/c1-4-7-10-13-16-19-22-25-28-29-31-33-36-39-42-45-48-51-57(59)62-55(53-60-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-30-26-23-20-17-14-11-8-5-2/h19,22,25,28,31,33,39,41-42,44,47,49-50,52,55H,4-18,20-21,23-24,26-27,29-30,32,34-38,40,43,45-46,48,51,53-54H2,1-3H3/b22-19+,28-25-,33-31-,42-39-,44-41+,50-47-,52-49-/t55-/m1/s1
SMILES (Click to copy)
C(OC(=O)/C=C\C=C\CCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C=C\CCCCCC)=O)CO/C=C\CCCCCCCCCCCCCC

References

Other Databases