In-Silico Structure Database (LMISSD)

Common Name
TG(35:0/18:3(6Z,9Z,12Z)/37:0)
Systematic Name
1-pentatriacontanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-3-heptatriacontanoyl-sn-glycerol
LM ID
LMGL0301KUVU
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)
GVNBUWGOQMPTGB-WKPAQAOKSA-N
InChi (Click to copy)
InChI=1S/C93H176O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-46-47-49-51-53-55-57-59-61-63-66-68-71-74-77-80-83-86-92(95)98-89-90(99-93(96)87-84-81-78-75-72-69-64-27-24-21-18-15-12-9-6-3)88-97-91(94)85-82-79-76-73-70-67-65-62-60-58-56-54-52-50-48-45-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,27,64,72,75,90H,4-17,19-20,22-26,28-63,65-71,73-74,76-89H2,1-3H3/b21-18-,64-27-,75-72-/t90-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases