P. aeruginosa Metabolome Database: 4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one (PAMDB000939)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 12:54:54 PM

Metabolite ID

PAMDB000939

Identification

Name:

4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one

Description:

4-hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one belongs to the class of Aromatic Homomonocyclic Compounds. These are aromatic compounds containig only one ring, which is homocyclic. (inferred from compound structure)

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

4-hydroxy-5-phenyl-1,3-oxazinan-2-one

Chemical Formula:

C₁₀H₁₁NO₃

Average Molecular Weight:

193.1992

Monoisotopic Molecular Weight:

193.073893223

InChI Key:

XZZMJRBYVRSAOS-UHFFFAOYSA-N

InChI:

InChI=1S/C10H11NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,11,13)

CAS number:

Not Available

IUPAC Name:

5-phenyl-5,6-dihydro-4H-1,3-oxazine-2,4-diol

Traditional IUPAC Name:

5-phenyl-5,6-dihydro-4H-1,3-oxazine-2,4-diol

SMILES:

OC1N=C(O)OCC1C1=CC=CC=C1

Chemical Taxonomy

Taxonomy Description

This compound 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

Substituents

Monocyclic benzene moiety
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Alkanolamine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	1.81 mg/mL	ALOGPS
logP	0.4	ALOGPS
logP	1.84	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	7.92	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.05 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	50.01 m³·mol^-1	ChemAxon
Polarizability	19.19 Å³	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

Pathways:

Not Available

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000y-0900000000-2871d3961ae9c47cd1b2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-e4e096245a0bfe98e77d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ugi-5900000000-fcd193c908acbd29a137	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-699a6ff79dbdb21101be	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-2900000000-5c875b74d8517b7514a9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-360cc92224d8b9fdb337	View in MoNA

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	Not Available
HMDB ID	HMDB60389
Pubchem Compound ID	21350392
Kegg ID	C16595
ChemSpider ID	19250427
Wikipedia ID	Not Available
BioCyc ID	Not Available

4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one (PAMDB000939)

Structure for 4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one (PAMDB000939)