In-Silico Structure Database (LMISSD)

Common Name
TG(39:0/18:4(6Z,9Z,12Z,15Z)/28:0)
Systematic Name
1-nonatriacontanoyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-octacosanoyl-sn-glycerol
LM ID
LMGL0301LF9N
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)
KXGFOGBMPXKAKE-ZBUQPKEGSA-N
InChi (Click to copy)
InChI=1S/C88H164O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-39-40-41-42-43-44-45-46-47-48-50-52-54-56-58-61-63-66-69-72-75-78-81-87(90)93-84-85(94-88(91)82-79-76-73-70-67-64-59-27-24-21-18-15-12-9-6-3)83-92-86(89)80-77-74-71-68-65-62-60-57-55-53-51-49-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,59,67,70,85H,4-8,10-11,13-17,19-20,22-26,28-58,60-66,68-69,71-84H2,1-3H3/b12-9-,21-18-,59-27-,70-67-/t85-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases