In-Silico Structure Database (LMISSD)

Common Name
TG(35:0/37:0/20:4(6E,8Z,11Z,14Z))
Systematic Name
1-pentatriacontanoyl-2-heptatriacontanoyl-3-(6E,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301KX18
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1415.362340
Formula
C95H178O6
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)
BMTSDQSXIGJWAM-JBKQATSUSA-N
InChi (Click to copy)
InChI=1S/C95H178O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-45-47-48-50-52-54-56-58-60-62-65-68-71-74-77-80-83-86-89-95(98)101-92(90-99-93(96)87-84-81-78-75-72-69-66-63-30-27-24-21-18-15-12-9-6-3)91-100-94(97)88-85-82-79-76-73-70-67-64-61-59-57-55-53-51-49-46-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,66,69,72,75,92H,4-17,19-20,22-26,28-29,31-65,67-68,70-71,73-74,76-91H2,1-3H3/b21-18-,30-27-,69-66-,75-72+/t92-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases