In-Silico Structure Database (LMISSD)

Common Name
TG(36:0/26:2(5E,9Z)/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-hexatriacontanoyl-2-(5Z,9E-hexacosadienoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
LM ID
LMGL0301K2JT
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)
WKPNKHOVXGCGER-VLXODPCESA-N
InChi (Click to copy)
InChI=1S/C87H158O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-39-40-41-42-43-44-45-46-47-49-50-53-56-59-62-65-68-71-74-77-80-86(89)92-83-84(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)93-87(90)81-78-75-72-69-66-63-60-57-54-51-48-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,52,55,57,60-61,64,69,72,84H,4-17,19-20,22-26,28-29,31-51,53-54,56,58-59,62-63,65-68,70-71,73-83H2,1-3H3/b21-18-,30-27-,55-52-,60-57-,64-61-,72-69+/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(CCC/C=C/CC/C=C\CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases