MiMeDB: Showing metabocard for Cyanide (MMDBc0032838)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 22:01:42 UTC

Update Date

2022-08-31 21:44:01 UTC

Metabolite ID

MMDBc0032838

Metabolite Identification

Common 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 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

Synonyms

Value	Source
Carbon nitride ion	HMDB
Chuck norrisium	HMDB
Cyanide ion	HMDB
Cyanide(1-) ion	HMDB
Cyano	HMDB
Cyanure	HMDB
Isocyanide	HMDB
Prussiate	HMDB

Molecular Formula

CHN

Average Mass

27.0253

Monoisotopic Mass

27.010899037

IUPAC Name

methylidyneazanidyl

Traditional Name

methylidyneazanidyl

CAS Registry Number

57-12-5

SMILES

C#[N-]

InChI Identifier

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

InChI Key

ATBDVLSINHAXGY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Organic cyanides

Direct Parent

Nitriles

Alternative Parents

Substituents

Carbonitrile
Organopnictogen compound
Hydrocarbon derivative
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	4 g/L	ALOGPS
logP	-0.74	ALOGPS
logS	-1.1	ALOGPS
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.79 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	7.01 m³·mol⁻¹	ChemAxon
Polarizability	2.31 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Mitochondria

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192401	3-mercaptopyruvate sulfurtransferase	Enzyme	P25325	Homo sapiens
MMDBp0192665	Thiosulfate sulfurtransferase	Unknown	Q16762	Homo sapiens
MMDBp0195884	Thiosulfate sulfurtransferase/rhodanese-like domain-containing protein 1	Enzyme	Q8NFU3	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018555	Thiosulfate	Sulfite	Thiosulfate sulfurtransferase GlpE	Sulfuration	PathBank	31602464
MMDBr0019934	Thiosulfate	Sulfite	Thiosulfate sulfurtransferase TUM1	Sulfuration	PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	144	Human ; Human sputum; Human subgingival plaque; Human feces; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	114	Pig ; Human feces; Human	Metabolic reconstruction
Bacteria	Bacteroidetes	27	Human feces; Human	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria	Actinobacteria	36	Human feces; Human	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	4	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	3		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Urine	Detected and Quantified	0.01	0.0052	15.13	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Blood	Detected and Quantified	2.9	0.0	11.7	uM	Adult (>18 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Blood	Detected and Quantified	6.8	1.3	19.4	uM	Adult (>18 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.

External Links

HMDB ID

HMDB0002084

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

34146

Wikipedia Link

Cyanide

METLIN ID

Not Available

PubChem Compound

5975

PDB ID

Not Available

ChEBI ID

17514

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for Cyanide (MMDBc0032838)

MOL for #<Metabolite:0x00007fa4d2300a10>

3D MOL for #<Metabolite:0x00007fa4d2300a10>

3D SDF for #<Metabolite:0x00007fa4d2300a10>

3D-SDF for #<Metabolite:0x00007fa4d2300a10>

PDB for #<Metabolite:0x00007fa4d2300a10>

3D PDB for #<Metabolite:0x00007fa4d2300a10>

SMILES for #<Metabolite:0x00007fa4d2300a10>

INCHI for #<Metabolite:0x00007fa4d2300a10>

Structure for #<Metabolite:0x00007fa4d2300a10>

3D Structure for #<Metabolite:0x00007fa4d2300a10>