P. aeruginosa Metabolome Database: Cyanide (PAMDB000438)

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

PAMDB000438

Identification

Name:

Cyanide

Description:

A cyanide is any chemical compound that contains the cyano group (CN). The metabolism of cyanide in bacteria involves a dioxygenase enzyme that converted cyanide directly to ammonia, without the formation of cyanate.

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

Carbon nitride ion
Chuck Norrisium
CN-
Cyanide
Cyanide ion
Cyanide(1-) ion
Cyano
Cyanure
Isocyanide
Prussiate
Prussiic acid

Chemical Formula:

CHN

Average Molecular Weight:

27.0253

Monoisotopic Molecular Weight:

27.010899037

InChI Key:

ATBDVLSINHAXGY-UHFFFAOYSA-N

InChI:

InChI=1S/CHN/c1-2/h1H/q-1

CAS number:

57-12-5

IUPAC Name:

iminomethanide

Traditional IUPAC Name:

cyanide

SMILES:

C#[N-]

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of inorganic compounds known as homogeneous other non-metal compounds. These are inorganic non-metallic compounds in which the largest atom belongs to the class of 'other nonmetals'.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Homogeneous other non-metal compounds

Sub Class

Not Available

Direct Parent

Homogeneous other non-metal compounds

Alternative Parents

Hydrocarbon derivatives

Substituents

Homogeneous other non metal
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

pseudohalide anion (CHEBI:17514 )
a simple group (IMINO-GROUP )

Physical Properties

State:

Solid

Charge:

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	42.7 mg/mL	ALOGPS
logP	-0.79	ALOGPS
logP	-0.35	ChemAxon
logS	-0.01	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.79 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	15.81 m³·mol^-1	ChemAxon
Polarizability	2.07 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:

Cytoplasm

Reactions:

Hydrogen cyanide + 3-Mercaptopyruvic acid + Cyanide <> Hydrogen ion + Pyruvic acid + Thiocyanate
Thiosulfate + Cyanide <> Sulfite + Thiocyanate
Cyanide + Thiosulfate + Cyanide + Thiosulfate > Thiocyanate + Sulfite + Hydrogen ion + Thiocyanate + Sulfite

Pathways:

Cyanoamino acid metabolism pae00460
Cysteine and methionine metabolism pae00270
Metabolic pathways pae01100
Microbial metabolism in diverse environments pae01120
Sulfur metabolism pae00920

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-b7e2f3db2c304f3f867c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-b7e2f3db2c304f3f867c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-b7e2f3db2c304f3f867c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-942fe3a10b9db9c713bd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-942fe3a10b9db9c713bd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-942fe3a10b9db9c713bd	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
Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. Pubmed: 21097882

Synthesis Reference:

Furuki, Masakazu; Moriguchi, Yuzo; Akakabe, Tethuro; Kitamura, Hiroyuki. Cyanide production with excess sludge incineration. Hyogo-kenritsu Kogai Kenkyusho Kenkyu Hokoku (1974), 6 31-5.

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	17514
HMDB ID	HMDB02084
Pubchem Compound ID	5975
Kegg ID	C00177
ChemSpider ID	5755
Wikipedia	Cyanide
BioCyc ID	CPD-13584
EcoCyc ID	CPD-13584

Cyanide (PAMDB000438)

Structure for Cyanide (PAMDB000438)