P. aeruginosa Metabolome Database: 2-Phenyl-1,3-propanediol monocarbamate (PAMDB000897)

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

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 11:54:54 AM

Metabolite ID

PAMDB000897

Identification

Name:

2-Phenyl-1,3-propanediol monocarbamate

Description:

2-phenyl-1,3-propanediol monocarbamate is a member of the chemical class known as Aromatic Homomonocyclic Compounds. These are aromatic compounds containig only one ring, which is homocyclic.

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

1,3-Propanediol, 2-phenyl-, monocarbamate
1,3-Propanediol, 2-phenyl-, monocarbamic acid
2-Phenyl-1,3-propanediol monocarbamic acid
2-Phenyl-3-hydroxypropyl carbamate
2-Phenyl-3-hydroxypropyl carbamic acid

Chemical Formula:

C₁₀H₁₃NO₃

Average Molecular Weight:

195.2151

Monoisotopic Molecular Weight:

195.089543287

InChI Key:

JQVQIZWJBLGVRW-UHFFFAOYSA-N

InChI:

InChI=1S/C10H13NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13)

CAS number:

25451-53-0

IUPAC Name:

3-(C-hydroxycarbonimidoyloxy)-2-phenylpropan-1-ol

Traditional IUPAC Name:

3-(C-hydroxycarbonimidoyloxy)-2-phenylpropan-1-ol

SMILES:

OCC(COC(O)=N)C1=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
Carboximidic acid derivative
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Imine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State:

Not Available

Charge:

-1

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	0.507 mg/mL	ALOGPS
logP	0.27	ALOGPS
logP	1.36	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.36	ChemAxon
pKa (Strongest Basic)	4.72	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.54 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	62.96 m³·mol^-1	ChemAxon
Polarizability	20.24 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	splash10-004j-1900000000-81c107fe4ce7a216b46b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002r-2900000000-7eb6ccb9e5825420460a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fbl-8900000000-a30281ef0e6c4b25cf10	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9300000000-47a0ff21e4406bfd4b5c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9100000000-9e1f6a966217a8e230be	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-e6f43d7792d3bc0d17af	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	HMDB60351
Pubchem Compound ID	213060
Kegg ID	C16586
ChemSpider ID	184751
Wikipedia ID	Not Available
BioCyc ID	PHENYLTHIOACETOHYDROXIMATE
EcoCyc ID	PHENYLTHIOACETOHYDROXIMATE

2-Phenyl-1,3-propanediol monocarbamate (PAMDB000897)

Structure for 2-Phenyl-1,3-propanediol monocarbamate (PAMDB000897)