RefMet Compound Details

RefMet IDRM0041788
MW structure43518 (View MW Metabolite Database details)
RefMet namePenbutolol
Systematic nametert-butyl[(2S)-3-(2-cyclopentylphenoxy)-2-hydroxypropyl]amine
SMILESCC(C)(C)NC[C@@H](COc1ccccc1C1CCCC1)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass291.219829 (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
FormulaC18H29NO2View other entries in RefMet with this formula
InChIInChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-
/m0/s1
InChIKeyKQXKVJAGOJTNJS-HNNXBMFYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassBenzenoids
Main ClassPhenols
Sub ClassPhenol ethers
Pubchem CID37464
ChEBI ID7954
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
  logo