In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(6Z)/18:4(6Z,9Z,12Z,15Z)/24:4(5Z,8Z,11Z,14Z))
Systematic Name
1-(6Z-octadecenoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-sn-glycerol
LM ID
LMGL0301CAO1
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
956.783290
Formula
C63H104O6
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)
MDEGMTDQNAFRME-URYHOTGWSA-N
InChi (Click to copy)
InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2/h9,12,18,21,27-29,31-32,35-36,38,40,42-45,47,60H,4-8,10-11,13-17,19-20,22-26,30,33-34,37,39,41,46,48-59H2,1-3H3/b12-9-,21-18-,29-28-,32-31-,35-27-,38-36-,43-40-,45-42-,47-44-/t60-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCC/C=C\CCCCCCCCCCC)=O

References

Other Databases