In-Silico Structure Database (LMISSD)

Common Name
TG(P-22:1(9Z)/18:3(6Z,9Z,12Z)/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-(1Z,9Z-docosenyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerol
LM ID
LMGL0304A4SG
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
914.772725
Formula
C61H102O5
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)
ZSBIHWCVQJNTIO-DQAYWRHDSA-N
InChi (Click to copy)
InChI=1S/C61H102O5/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-35-38-41-44-47-50-53-56-64-57-59(66-61(63)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)58-65-60(62)54-51-48-45-42-39-36-33-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,26-27,31-34,39-40,42-43,53,56,59H,4-7,9-10,12-16,19,22-25,28-30,35-38,41,44-52,54-55,57-58H2,1-3H3/b11-8-,20-17-,21-18-,32-31-,33-26-,34-27-,42-39-,43-40-,56-53-/t59-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCCCCCC

References

Other Databases