In-Silico Structure Database (LMISSD)

Common Name
TG(22:2(13Z,16Z)/37:0/26:2(5E,9Z))
Systematic Name
1-(13Z,16Z-docosadienoyl)-2-heptatriacontanoyl-3-(5Z,9E-hexacosadienoyl)-sn-glycerol
LM ID
LMGL0301HEH3
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)
POMOQNTXYASJMQ-RVCRTJQQSA-N
InChi (Click to copy)
InChI=1S/C88H164O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-39-40-41-42-43-44-45-46-47-48-50-52-55-58-61-64-67-70-73-76-79-82-88(91)94-85(83-92-86(89)80-77-74-71-68-65-62-59-56-53-33-30-27-24-21-18-15-12-9-6-3)84-93-87(90)81-78-75-72-69-66-63-60-57-54-51-49-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,57,60,69,72,85H,4-17,19-20,22-26,28-29,31-56,58-59,61-68,70-71,73-84H2,1-3H3/b21-18-,30-27-,60-57-,72-69+/t85-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C/CC/C=C\CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases