P. aeruginosa Metabolome Database: <I>E</I>-pyridine-3-aldoxime (PAMDB110079)

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

PAMDB110079

Identification

Name:

E-pyridine-3-aldoxime

Description:

Not Available

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

aldoxime metabolism'
WIDTH
194);" onmouseout="return nd();"> aldoxime degradation :
E-pyridine-3-aldoxime → 3-cyanopyridine + H₂O

Chemical Formula:

C₆H₆N₂O

Average Molecular Weight:

122.13

Monoisotopic Molecular Weight:

122.0480128251

InChI Key:

YBKOPFQCLSPTPV-YVMONPNESA-N

InChI:

InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5-

CAS number:

Not Available

IUPAC Name:

Not Available

Traditional IUPAC Name:

Not Available

SMILES:

C1(C(C=NO)=CC=CN=1)

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Heteroaromatic compound
Aldoxime
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (EPYRIDALDOX)

Physical Properties

State:

Not Available

Charge:

Not Available

Melting point:

Not Available

Experimental Properties:

Not Available

Predicted Properties

Property	Value	Source
3D Conformer	5371219	PubChem
Molecular Weight	122.127 g/mol	PubChem
XLogP3-AA	0.6	PubChem
Hydrogen Bond Donor Count	1	PubChem
Hydrogen Bond Acceptor Count	3	PubChem
Rotatable Bond Count	1	PubChem
Exact Mass	122.048 g/mol	PubChem
Monoisotopic Mass	122.048 g/mol	PubChem
Topological Polar Surface Area	45.5 A^2	PubChem
Heavy Atom Count	9	PubChem
Formal Charge	0	PubChem
Complexity	103	PubChem
Isotope Atom Count	0	PubChem
Defined Atom Stereocenter Count	0	PubChem
Undefined Atom Stereocenter Count	0	PubChem
Defined Bond Stereocenter Count	1	PubChem
Undefined Bond Stereocenter Count	0	PubChem
Covalently-Bonded Unit Count	1	PubChem

Biological Properties

Cellular Locations:

Not Available

Reactions:

Pathways:

aldoxime degradationP345-PWY

Spectra

Spectra:

Not Available

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
ChemSpider	4521802
PubChem	5371219

E-pyridine-3-aldoxime (PAMDB110079)

Structure for E-pyridine-3-aldoxime (PAMDB110079)