In-Silico Structure Database (LMISSD)

Common Name
TG(20:4(5E,8E,11E,14E)/18:3(9Z,12Z,15Z)/18:1(11E))
Systematic Name
1-(5E,8E,11E,14E-eicosatetraenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-(11E-octadecenoyl)-sn-glycerol
LM ID
LMGL0301FT52
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
902.736340
Formula
C59H98O6
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]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
MNPLTYSOFDLEFW-IRNXGNNZSA-N
InChi (Click to copy)
InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h9,12,16,18-21,23,25,27-28,31-32,34,40,43,56H,4-8,10-11,13-15,17,22,24,26,29-30,33,35-39,41-42,44-55H2,1-3H3/b12-9-,19-16+,21-18-,23-20+,28-25+,31-27-,34-32+,43-40+/t56-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCC/C=C/CCCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O

References

Other Databases