2.02012-05-31 14:25:38 -06002015-06-03 17:19:14 -0600ECMDB20065M2MDB0009143-Carbamoyl-2-phenylpropionaldehyde3-carbamoyl-2-phenylpropionaldehyde belongs to the class of Phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. (inferred from compound structure)(3-oxo-2-phenyl-propyl) carbamate(3-oxo-2-Phenyl-propyl) carbamic acid(3-oxo-2-phenylpropyl) carbamate(3-oxo-2-Phenylpropyl) carbamic acidC10H11NO3193.1992193.0738932233-(C-hydroxycarbonimidoyloxy)-2-phenylpropanal3-(C-hydroxycarbonimidoyloxy)-2-phenylpropanalOC(=N)OCC(C=O)C1=CC=CC=C1InChI=1S/C10H11NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-6,9H,7H2,(H2,11,13)XUCMSYZLYLONTH-UHFFFAOYSA-NOuter membraneInner membranelogp0.79logs-2.67solubility4.15e-01 g/llogp1.61pka_strongest_acidic8.13pka_strongest_basic4.67iupac3-(C-hydroxycarbonimidoyloxy)-2-phenylpropanalaverage_mass193.1992mono_mass193.073893223smilesOC(=N)OCC(C=O)C1=CC=CC=C1formulaC10H11NO3inchiInChI=1S/C10H11NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-6,9H,7H2,(H2,11,13)inchikeyXUCMSYZLYLONTH-UHFFFAOYSA-Npolar_surface_area70.38refractivity61.82polarizability19.33rotatable_bond_count5acceptor_count4donor_count2physiological_charge0formal_charge0Specdb::CMs36038Specdb::CMs48158Specdb::CMs152971Specdb::NmrOneD258328Specdb::NmrOneD258329Specdb::NmrOneD258330Specdb::NmrOneD258331Specdb::NmrOneD258332Specdb::NmrOneD258333Specdb::NmrOneD258334Specdb::NmrOneD258335Specdb::NmrOneD258336Specdb::NmrOneD258337Specdb::NmrOneD258338Specdb::NmrOneD258339Specdb::NmrOneD258340Specdb::NmrOneD258341Specdb::NmrOneD258342Specdb::NmrOneD258343Specdb::NmrOneD258344Specdb::NmrOneD258345Specdb::NmrOneD258346Specdb::NmrOneD258347Specdb::MsMs27755Specdb::MsMs27756Specdb::MsMs27757Specdb::MsMs34313Specdb::MsMs34314Specdb::MsMs34315Specdb::MsMs3225109Specdb::MsMs3225110Specdb::MsMs3225111Specdb::MsMs3225112Specdb::MsMs3225113Specdb::MsMs32251142135039119250426C16587Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114.22080510S-(hydroxymethyl)glutathione dehydrogenaseP25437FRMA_ECOLIfrmAhttp://ecmdb.ca/proteins/P25437.xmlAlcohol dehydrogenase, propanol-preferringP39451ADHP_ECOLIadhPhttp://ecmdb.ca/proteins/P39451.xml2-Phenyl-1,3-propanediol monocarbamate + NAD <> 3-Carbamoyl-2-phenylpropionaldehyde + NADH + Hydrogen ionR08306