In-Silico Structure Database (LMISSD)

Common Name
TG(27:0/22:5(7Z,10Z,13Z,16Z,19Z)/39:0)
Systematic Name
1-heptacosanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-3-nonatriacontanoyl-sn-glycerol
LM ID
LMGL0301JP29
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)
DPCOAQVLPKZCNX-QEUPDCNISA-N
InChi (Click to copy)
InChI=1S/C91H168O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-41-42-43-44-45-46-47-48-49-50-51-53-55-58-60-63-66-69-72-75-78-81-84-90(93)96-87-88(97-91(94)85-82-79-76-73-70-67-64-61-56-33-30-27-24-21-18-15-12-9-6-3)86-95-89(92)83-80-77-74-71-68-65-62-59-57-54-52-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,56,61,67,70,88H,4-8,10-11,13-17,19-20,22-26,28-29,31-55,57-60,62-66,68-69,71-87H2,1-3H3/b12-9-,21-18-,30-27-,61-56-,70-67-/t88-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases