In-Silico Structure Database (LMISSD)

Common Name
TG(33:0/20:4(7E,10E,13E,16E)/34:0)
Systematic Name
1-tritriacontanoyl-2-(7E,10E,13E,16E-eicosatetraenoyl)-3-tetratriacontanoyl-sn-glycerol
LM ID
LMGL0301KLGU
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1345.284090
Formula
C90H168O6
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)
IIGKPKTZIJWEPY-MKMRHJFTSA-N
InChi (Click to copy)
InChI=1S/C90H168O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-45-47-49-51-53-55-57-60-62-65-68-71-74-77-80-83-89(92)95-86-87(96-90(93)84-81-78-75-72-69-66-63-58-30-27-24-21-18-15-12-9-6-3)85-94-88(91)82-79-76-73-70-67-64-61-59-56-54-52-50-48-46-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h12,15,21,24,30,58,66,69,87H,4-11,13-14,16-20,22-23,25-29,31-57,59-65,67-68,70-86H2,1-3H3/b15-12+,24-21+,58-30+,69-66+/t87-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases