In-Silico Structure Database (LMISSD)

Common Name
TG(26:2(5E,9Z)/36:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-(5Z,9E-hexacosadienoyl)-2-hexatriacontanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
LM ID
LMGL0301JBI5
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1299.205840
Formula
C87H158O6
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)
BFJGHLUTOHLHHA-PEDZBNGQSA-N
InChi (Click to copy)
InChI=1S/C87H158O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-39-40-41-42-43-44-45-46-47-49-51-54-57-60-63-66-69-72-75-78-81-87(90)93-84(82-91-85(88)79-76-73-70-67-64-61-58-55-52-33-30-27-24-21-18-15-12-9-6-3)83-92-86(89)80-77-74-71-68-65-62-59-56-53-50-48-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,52,55-56,59,61,64,68,71,84H,4-17,19-20,22-26,28-29,31-51,53-54,57-58,60,62-63,65-67,69-70,72-83H2,1-3H3/b21-18-,30-27-,55-52-,59-56-,64-61-,71-68+/t84-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCC/C=C/CC/C=C\CCCCCCCCCCCCCCCC)=O

References

Other Databases