In-Silico Structure Database (LMISSD)

Common Name
TG(27:0/39:0/22:5(7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-heptacosanoyl-2-nonatriacontanoyl-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol
LM ID
LMGL0301JRN7
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1357.284090
Formula
C91H168O6
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)
PGQMRHJBGYUVMW-CKSSBAPASA-N
InChi (Click to copy)
InChI=1S/C91H168O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-41-42-43-44-45-46-47-48-49-50-51-53-55-58-61-64-67-70-73-76-79-82-85-91(94)97-88(86-95-89(92)83-80-77-74-71-68-65-62-59-56-33-30-27-24-21-18-15-12-9-6-3)87-96-90(93)84-81-78-75-72-69-66-63-60-57-54-52-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,56,59,65,68,88H,4-8,10-11,13-17,19-20,22-26,28-29,31-55,57-58,60-64,66-67,69-87H2,1-3H3/b12-9-,21-18-,30-27-,59-56-,68-65-/t88-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases