In-Silico Structure Database (LMISSD)

Common Name
TG(31:0/20:4(5Z,8Z,11Z,14Z)/34:0)
Systematic Name
1-hentriacontanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-tetratriacontanoyl-sn-glycerol
LM ID
LMGL0301KAPI
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)
IDTJNPBRIIRSOH-MWUFLRGSSA-N
InChi (Click to copy)
InChI=1S/C88H164O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-44-45-47-49-51-53-55-58-60-63-66-69-72-75-78-81-87(90)93-84-85(94-88(91)82-79-76-73-70-67-64-61-56-30-27-24-21-18-15-12-9-6-3)83-92-86(89)80-77-74-71-68-65-62-59-57-54-52-50-48-46-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,61,64,70,73,85H,4-17,19-20,22-26,28-29,31-60,62-63,65-69,71-72,74-84H2,1-3H3/b21-18-,30-27-,64-61-,73-70-/t85-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases