2.0 2012-05-31 14:27:51 -0600 2015-06-03 17:19:19 -0600 ECMDB20107 M2MDB000955 5-Phenyl-1,3-oxazinane-2,4-dione 5-phenyl-1,3-oxazinane-2,4-dione belongs to the class of Aromatic Homomonocyclic Compounds. These are aromatic compounds containig only one ring, which is homocyclic. (inferred from compound structure) 3,3'-dihydroxy-&beta;,&beta;-carotene-4,4'-dione 3,3'-dihydroxy-4,4'-diketo-&beta;,&beta;-carotene 5-phenyl-1,3-oxazinane-2,4-dione C10H9NO3 191.1834 191.058243159 4-hydroxy-5-phenyl-5,6-dihydro-2H-1,3-oxazin-2-one 4-hydroxy-5-phenyl-5,6-dihydro-1,3-oxazin-2-one OC1=NC(=O)OCC1C1=CC=CC=C1 InChI=1S/C10H9NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13) YPIQXPKZXKWWSZ-UHFFFAOYSA-N Outer membrane Inner membrane logp 1.19 ALOGPS logs -2.55 ALOGPS solubility 5.40e-01 g/l ALOGPS logp 1.56 ChemAxon pka_strongest_acidic 6.25 ChemAxon pka_strongest_basic -5.2 ChemAxon iupac 4-hydroxy-5-phenyl-5,6-dihydro-2H-1,3-oxazin-2-one ChemAxon average_mass 191.1834 ChemAxon mono_mass 191.058243159 ChemAxon smiles OC1=NC(=O)OCC1C1=CC=CC=C1 ChemAxon formula C10H9NO3 ChemAxon inchi InChI=1S/C10H9NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13) ChemAxon inchikey YPIQXPKZXKWWSZ-UHFFFAOYSA-N ChemAxon polar_surface_area 58.89 ChemAxon refractivity 48.79 ChemAxon polarizability 18.33 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 36240 Specdb::CMs 48182 Specdb::CMs 137751 Specdb::CMs 145485 Specdb::NmrOneD 250408 Specdb::NmrOneD 250409 Specdb::NmrOneD 250410 Specdb::NmrOneD 250411 Specdb::NmrOneD 250412 Specdb::NmrOneD 250413 Specdb::NmrOneD 250414 Specdb::NmrOneD 250415 Specdb::NmrOneD 250416 Specdb::NmrOneD 250417 Specdb::NmrOneD 250418 Specdb::NmrOneD 250419 Specdb::NmrOneD 250420 Specdb::NmrOneD 250421 Specdb::NmrOneD 250422 Specdb::NmrOneD 250423 Specdb::NmrOneD 250424 Specdb::NmrOneD 250425 Specdb::NmrOneD 250426 Specdb::NmrOneD 250427 Specdb::MsMs 26705 Specdb::MsMs 26706 Specdb::MsMs 26707 Specdb::MsMs 33263 Specdb::MsMs 33264 Specdb::MsMs 33265 21350393 19250428 C16596 CPD-7847 Kanehisa, 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. 22080510 S-(hydroxymethyl)glutathione dehydrogenase P25437 FRMA_ECOLI frmA http://ecmdb.ca/proteins/P25437.xml Alcohol dehydrogenase, propanol-preferring P39451 ADHP_ECOLI adhP http://ecmdb.ca/proteins/P39451.xml 4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one + NAD <> 5-Phenyl-1,3-oxazinane-2,4-dione + NADH + Hydrogen ion R08310