In-Silico Structure Database (LMISSD)

Common Name
TG(20:4(5E,8E,11E,14E)/18:3(6Z,9Z,12Z)/18:2(9E,11E))
Systematic Name
1-(5E,8E,11E,14E-eicosatetraenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-3-(9E,11E-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301FT32
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
900.720690
Formula
C59H96O6
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
IEXAHAJLSKYMAA-RJQVKCOCSA-N
InChi (Click to copy)
InChI=1S/C59H96O6/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/h16,18-21,23,25-28,30-32,34,38,40-41,43,56H,4-15,17,22,24,29,33,35-37,39,42,44-55H2,1-3H3/b19-16+,21-18-,23-20+,28-25+,30-26+,31-27-,34-32+,41-38-,43-40+/t56-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C/C=C/CCCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O

References

Other Databases