RefMet Compound Details

MW structure43519 (View MW Metabolite Database details)
RefMet nameIohexol
Systematic name1-N,3-N-bis(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILESCC(=O)N(CC(O)CO)c1c(I)c(c(I)c(c1I)C(=O)NCC(O)CO)C(=O)NCC(O)CO
Exact mass820.880308 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC19H26I3N3O9View other entries in RefMet with this formula
InChIInChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28
,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
InChIKeyNTHXOOBQLCIOLC-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassBenzenoids
Main ClassBenzoic acids
Sub ClassBenzoic acids
Pubchem CID3730
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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