In-Silico Structure Database (LMISSD)

Common Name
TG(20:3(5Z,8Z,11Z)/26:2(5Z,9E)/38:0)
Systematic Name
1-(5Z,8Z,11Z-eicosatrienoyl)-2-(5Z,9E-hexacosadienoyl)-3-octatriacontanoyl-sn-glycerol
LM ID
LMGL0301FLYH
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1301.221490
Formula
C87H160O6
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)
VDHMUHSRCXEOPO-GNZWFQCTSA-N
InChi (Click to copy)
InChI=1S/C87H160O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-38-39-40-41-42-43-44-45-46-47-48-50-51-53-56-59-62-65-68-71-74-77-80-86(89)92-83-84(82-91-85(88)79-76-73-70-67-64-61-58-55-30-27-24-21-18-15-12-9-6-3)93-87(90)81-78-75-72-69-66-63-60-57-54-52-49-36-34-32-29-26-23-20-17-14-11-8-5-2/h27,30,57-58,60-61,67,69-70,72,84H,4-26,28-29,31-56,59,62-66,68,71,73-83H2,1-3H3/b30-27-,60-57+,61-58-,70-67-,72-69-/t84-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\CC/C=C/CCCCCCCCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O

References

Other Databases