In-Silico Structure Database (LMISSD)

Common Name
TG(37:0/22:2(13Z,16Z)/26:2(5Z,9Z))
Systematic Name
1-heptatriacontanoyl-2-(13Z,16Z-docosadienoyl)-3-(5Z,9Z-hexacosadienoyl)-sn-glycerol
LM ID
LMGL0301K61L
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1317.252790
Formula
C88H164O6
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)
HQWDFKHSPYSQHA-COLMRCJISA-N
InChi (Click to copy)
InChI=1S/C88H164O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-39-40-41-42-43-44-45-46-47-48-50-52-55-57-60-63-66-69-72-75-78-81-87(90)93-84-85(94-88(91)82-79-76-73-70-67-64-61-58-53-33-30-27-24-21-18-15-12-9-6-3)83-92-86(89)80-77-74-71-68-65-62-59-56-54-51-49-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,56,59,68,71,85H,4-17,19-20,22-26,28-29,31-55,57-58,60-67,69-70,72-84H2,1-3H3/b21-18-,30-27-,59-56-,71-68-/t85-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases