In-Silico Structure Database (LMISSD)

Common Name
TG(38:0/20:4(5E,8E,11E,14E)/26:1(5Z))
Systematic Name
1-octatriacontanoyl-2-(5E,8E,11E,14E-eicosatetraenoyl)-3-(5Z-hexacosenoyl)-sn-glycerol
LM ID
LMGL0301LBPT
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1301.221490
Formula
C87H160O6
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)
MYKPNUACRUBKAP-NAKSRJTFSA-N
InChi (Click to copy)
InChI=1S/C87H160O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-38-39-40-41-42-43-44-45-46-47-48-50-52-54-57-59-62-65-68-71-74-77-80-86(89)92-83-84(93-87(90)81-78-75-72-69-66-63-60-55-30-27-24-21-18-15-12-9-6-3)82-91-85(88)79-76-73-70-67-64-61-58-56-53-51-49-36-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,60,63,67,69-70,72,84H,4-17,19-20,22-26,28-29,31-59,61-62,64-66,68,71,73-83H2,1-3H3/b21-18+,30-27+,63-60+,70-67-,72-69+/t84-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\CCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases