Ethylnitronate (YMDB00370)

Identification

YMDB ID

YMDB00370

Name

Ethylnitronate

Species

Saccharomyces cerevisiae

Strain

Baker's yeast

Description

Ethylnitronate, also known as nitroethane anion, belongs to the class of organic compounds known as c-nitro compounds. C-nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon. Ethylnitronate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethylnitronate exists in both E. coli (prokaryote) and yeast (eukaryote).

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

aci-Nitroethane ion(1-)
Ethanenitronate
Nitroethane aci-anion
Nitroethane anion
Ethylnitronate(1-)
Ethanenitronic acid
Ethylnitronic acid(1-)
Ethylnitronic acid
Nitroethane

CAS number

Not Available

Weight

Average: 74.0587
Monoisotopic: 74.024203377

InChI Key

YERBBVNYIKLXDM-UHFFFAOYSA-N

InChI

InChI=1S/C2H4NO2/c1-2-3(4)5/h2H,1H3/q-1

IUPAC Name

N-oxidoethanimine oxide

Traditional IUPAC Name

nitroethane anion

Chemical Formula

C₂H₄NO₂

SMILES

CC=[N+]([O-])[O-]

Chemical Taxonomy

Description

belongs to the class of organic compounds known as c-nitro compounds. C-nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.

Kingdom

Organic compounds

Super Class

Organic 1,3-dipolar compounds

Class

Allyl-type 1,3-dipolar organic compounds

Sub Class

Organic nitro compounds

Direct Parent

C-nitro compounds

Alternative Parents

Substituents

C-nitro compound
Organic oxoazanium
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

nitrogen oxoanion (CHEBI:55327 )
a small molecule (CPD-320 )

Physical Properties

State

Not Available

Charge

-1

Melting point

Not Available

Experimental Properties

Property	Value	Reference
Water Solubility	Not Available	PhysProp
LogP	Not Available	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	279 g/L	ALOGPS
logP	0.1	ALOGPS
logP	-1.1	ChemAxon
logS	0.48	ALOGPS
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.81 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	26.28 m³·mol⁻¹	ChemAxon
Polarizability	6.23 Å³	ChemAxon
Number of Rings	0	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

Not Available

Organoleptic Properties

Not Available

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-9000000000-eb16894b6f573aeb1ff0	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-6a872b7f3a1c2854a50f	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9000000000-0941e40ae9ca27ad2c92	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ab9-9000000000-8a6093d11884a9a37a5a	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-9000000000-f0322658f462bbc9e4a2	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-8a7ebda4dd6c54d2fd82	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer

References

References:

UniProt Consortium (2011). "Ongoing and future developments at the Universal Protein Resource." Nucleic Acids Res 39:D214-D219.21051339

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	55327
HMDB ID	Not Available
Pubchem Compound ID	5748355
Kegg ID	C18091
ChemSpider ID	4677900
FOODB ID	Not Available
Wikipedia ID	Not Available
BioCyc ID	Not Available

Enzymes

Protein Details

1. Putative nitronate monooxygenase

General function:: Involved in nitronate monooxygenase activity
Specific function:: Catalyzes the oxidation of alkyl nitronates to produce the corresponding carbonyl compounds and nitrites
Gene Name:: Not Available
Uniprot ID:: P47177
Molecular weight:: 45142.60156

Reactions

Ethylnitronate + O(2) + FMNH(2) → acetaldehyde + nitrite + FMN + H(2)O.

Structure for #<Compound:0xa60a859c>

Enzymes

Reactions