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Record Information
Version	2.0
Creation Date	2012-05-31 14:27:51 -0600
Update Date	2015-06-03 17:19:19 -0600
Secondary Accession Numbers	ECMDB20107
Identification
Name:	5-Phenyl-1,3-oxazinane-2,4-dione
Description	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)
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xafa88478> Close
Synonyms:	3,3'-dihydroxy-β,β-carotene-4,4'-dione 3,3'-dihydroxy-4,4'-diketo-β,β-carotene 5-phenyl-1,3-oxazinane-2,4-dione
Chemical Formula:	C10H9NO3
Weight:	Average: 191.1834 Monoisotopic: 191.058243159
InChI Key:	YPIQXPKZXKWWSZ-UHFFFAOYSA-N
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)
CAS number:	Not Available
IUPAC Name:	4-hydroxy-5-phenyl-5,6-dihydro-2H-1,3-oxazin-2-one
Traditional IUPAC Name:	4-hydroxy-5-phenyl-5,6-dihydro-1,3-oxazin-2-one
SMILES:	OC1=NC(=O)OCC1C1=CC=CC=C1
Chemical Taxonomy
Description	belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom	Organic compounds
Super Class	Benzenoids
Class	Benzene and substituted derivatives
Sub Class	Not Available
Direct Parent	Benzene and substituted derivatives
Alternative Parents	1,3-oxazinanes Dicarboximides Carbamate esters Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Substituents	1,3-oxazinane Monocyclic benzene moiety Oxazinane Dicarboximide Carbamic acid ester Carbonic acid derivative Carboxylic acid derivative Oxacycle Organoheterocyclic compound Azacycle Organooxygen compound Organonitrogen compound Organic oxide Organopnictogen compound Organic nitrogen compound Hydrocarbon derivative Organic oxygen compound Carbonyl group Aromatic heteromonocyclic compound
Molecular Framework	Aromatic heteromonocyclic compounds
External Descriptors	benzenes (CHEBI:80594 )
Physical Properties
State:	Not Available
Charge:	-1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.54 g/L ALOGPS logP 1.19 ALOGPS logP 1.56 ChemAxon logS -2.5 ALOGPS pKa (Strongest Acidic) 6.25 ChemAxon pKa (Strongest Basic) -5.2 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 58.89 Ų ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 48.79 m³·mol⁻¹ ChemAxon Polarizability 18.33 ų ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one + NAD <> 5-Phenyl-1,3-oxazinane-2,4-dione + NADH + Hydrogen ion
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-0f6x-7900000000-5d278c88e45e375325c7 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive splash10-0f6x-9720000000-71a378ec4edf16eeb59f View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0006-0900000000-8a1b4b15aa4986cc19a2 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0006-0900000000-bbcbc7de8308513d1fa2 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0ufu-9700000000-a25c0f8a2b9a722b169b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0005-0900000000-1bf03af330e48c6283bd View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0006-1900000000-7721f5ba3311d4332468 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0006-9200000000-7de3050a4ce64112c514 View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	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. Pubmed: 22080510
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 80594 HMDB ID HMDB0060400 Pubchem Compound ID 21350393 Kegg ID C16596 ChemSpider ID 19250428 Wikipedia ID Not Available BioCyc ID CPD-7847 EcoCyc ID CPD-7847

Enzymes