In-Silico Structure Database (LMISSD)

Common Name
TG(35:0/37:0/18:3(9Z,12Z,15Z))
Systematic Name
1-pentatriacontanoyl-2-heptatriacontanoyl-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol
LM ID
LMGL0301KX1R
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1389.346690
Formula
C93H176O6
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)
CKKUNIYUIJVSSQ-KVYHGQSKSA-N
InChi (Click to copy)
InChI=1S/C93H176O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-46-47-49-51-53-55-57-59-61-63-66-69-72-75-78-81-84-87-93(96)99-90(88-97-91(94)85-82-79-76-73-70-67-64-27-24-21-18-15-12-9-6-3)89-98-92(95)86-83-80-77-74-71-68-65-62-60-58-56-54-52-50-48-45-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,64,90H,4-8,10-11,13-17,19-20,22-26,28-63,65-89H2,1-3H3/b12-9-,21-18-,64-27-/t90-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases