In-Silico Structure Database (LMISSD)

Common Name
TG(38:0/33:0/20:4(7E,10E,13E,16E))
Systematic Name
1-octatriacontanoyl-2-tritriacontanoyl-3-(7E,10E,13E,16E-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301LDQ4
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1401.346690
Formula
C94H176O6
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)
ZAIKZLPGZRFENM-LSTMXZCLSA-N
InChi (Click to copy)
InChI=1S/C94H176O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-45-46-47-48-49-51-52-54-56-58-60-63-66-69-72-75-78-81-84-87-93(96)99-90-91(89-98-92(95)86-83-80-77-74-71-68-65-62-30-27-24-21-18-15-12-9-6-3)100-94(97)88-85-82-79-76-73-70-67-64-61-59-57-55-53-50-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h12,15,21,24,30,62,68,71,91H,4-11,13-14,16-20,22-23,25-29,31-61,63-67,69-70,72-90H2,1-3H3/b15-12+,24-21+,62-30+,71-68+/t91-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases