P. aeruginosa Metabolome Database: 3-Carbamoyl-2-phenylpropionaldehyde (PAMDB000914)

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

PAMDB000914

Identification

Name:

3-Carbamoyl-2-phenylpropionaldehyde

Description:

3-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)

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

(3-oxo-2-phenyl-propyl) carbamate
(3-oxo-2-Phenyl-propyl) carbamic acid
(3-oxo-2-phenylpropyl) carbamate
(3-oxo-2-Phenylpropyl) carbamic acid

Chemical Formula:

C₁₀H₁₁NO₃

Average Molecular Weight:

193.1992

Monoisotopic Molecular Weight:

193.073893223

InChI Key:

XUCMSYZLYLONTH-UHFFFAOYSA-N

InChI:

InChI=1S/C10H11NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-6,9H,7H2,(H2,11,13)

CAS number:

Not Available

IUPAC Name:

3-(C-hydroxycarbonimidoyloxy)-2-phenylpropanal

Traditional IUPAC Name:

3-(C-hydroxycarbonimidoyloxy)-2-phenylpropanal

SMILES:

OC(=N)OCC(C=O)C1=CC=CC=C1

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetaldehydes

Direct Parent

Phenylacetaldehydes

Alternative Parents

Substituents

Phenylacetaldehyde
Carboximidic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.415 mg/mL	ALOGPS
logP	0.79	ALOGPS
logP	1.61	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.13	ChemAxon
pKa (Strongest Basic)	4.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	61.82 m³·mol^-1	ChemAxon
Polarizability	19.33 Å³	ChemAxon
Number of Rings	1	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:

2-Phenyl-1,3-propanediol monocarbamate + NAD <> 3-Carbamoyl-2-phenylpropionaldehyde + NADH + Hydrogen ion

Pathways:

Not Available

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1900000000-861f03fd06b28adf2d72	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001l-3900000000-859068b6eca74fe65e60	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kc6-9500000000-a623a0b728a68f882045	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9300000000-d41c87d7b6b803965ef7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9100000000-11125679c7a2d9d81380	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-46659e8588bdd7fe72ec	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	HMDB60366
Pubchem Compound ID	21350391
Kegg ID	C16587
ChemSpider ID	19250426
Wikipedia ID	Not Available
BioCyc ID	Not Available

3-Carbamoyl-2-phenylpropionaldehyde (PAMDB000914)

Structure for 3-Carbamoyl-2-phenylpropionaldehyde (PAMDB000914)