In-Silico Structure Database (LMISSD)

Common Name
TG(33:0/20:4(5E,8E,11E,14E)/38:0)
Systematic Name
1-tritriacontanoyl-2-(5E,8E,11E,14E-eicosatetraenoyl)-3-octatriacontanoyl-sn-glycerol
LM ID
LMGL0301KK5F
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)
FBQDZAJZWGFKIG-SCRIMNONSA-N
InChi (Click to copy)
InChI=1S/C94H176O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-45-46-47-48-49-51-53-55-57-59-61-64-66-69-72-75-78-81-84-87-93(96)99-90-91(100-94(97)88-85-82-79-76-73-70-67-62-30-27-24-21-18-15-12-9-6-3)89-98-92(95)86-83-80-77-74-71-68-65-63-60-58-56-54-52-50-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,67,70,76,79,91H,4-17,19-20,22-26,28-29,31-66,68-69,71-75,77-78,80-90H2,1-3H3/b21-18+,30-27+,70-67+,79-76+/t91-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases