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Showing NP-Card for Cyanide (NP0333858)

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Record Information
Version2.0
Created at2024-09-09 20:58:46 UTC
Updated at2024-09-09 20:58:47 UTC
NP-MRD IDNP0333858
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyanide
DescriptionA cyanide is a chemical compound that contains the cyano group, -CN, which consists of a carbon atom triple-bonded to a nitrogen atom. Cyanides most commonly refer to salts of the anion CN-. Most cyanides are highly toxic. Cyanides are produced by certain bacteria, fungi, and algae and are found in a number of plants. Cyanides are found, although in small amounts, in certain seeds and stones, e.G., Those of apple, mango, peach, and bitter almonds. In plants, cyanides are usually bound to sugar molecules in the form of cyanogenic glycosides and defend the plant against herbivores. Cassava roots (also called manioc), an important potato-like food grown in tropical countries (and the base from which tapioca is made), also contain cyanogenic glycosides.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333858 (Cyanide)


  Mrv0541 09051414402D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
M  CHG  1   1  -1
M  END
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3D MOL for NP0333858 (Cyanide)

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3D SDF for NP0333858 (Cyanide)

  Mrv0541 09051414402D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
NP0333858

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[C-]#N

> <INCHI_IDENTIFIER>
InChI=1S/CN/c1-2/q-1

> <INCHI_KEY>
XFXPMWWXUTWYJX-UHFFFAOYSA-N

> <FORMULA>
CN

> <MOLECULAR_WEIGHT>
26.0179

> <EXACT_MASS>
26.003622585

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
2.068129546361004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iminomethanide

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-0.34619831566666665

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499999999999998

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
15.814900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333858 (Cyanide)
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PDB for NP0333858 (Cyanide)
HEADER    PROTEIN                                 05-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-14         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C-1
HETATM    2  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END

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3D PDB for NP0333858 (Cyanide)
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SMILES for NP0333858 (Cyanide)
[C-]#N
Download
INCHI for NP0333858 (Cyanide)
InChI=1S/CN/c1-2/q-1
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View in JSmol
Synonyms
ValueSource
CN(-)ChEBI
CYANIDE ionChEBI
PrussiateChEBI
ZyanidChEBI
CyanoKegg
Prussiic acidGenerator
Chemical FormulaCN
Average Mass26.0179 Da
Monoisotopic Mass26.00362 Da
IUPAC Nameiminomethanide
Traditional Namecyanide
CAS Registry NumberNot Available
SMILES
[C-]#N
InChI Identifier
InChI=1S/CN/c1-2/q-1
InChI KeyXFXPMWWXUTWYJX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as other non-metal nitrides. These are inorganic compounds of nitrogen where nitrogen has a formal oxidation state of -3, and the heaviest atom bonded to it belongs to the class of 'other non-metals'.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassOther non-metal organides  
Sub ClassOther non-metal nitrides  
Direct ParentOther non-metal nitrides  
Alternative Parents
Substituents
  • Other non-metal nitride
    • 

  • Inorganic nitride
    • 

  • Inorganic cyanide
Molecular FrameworkNot Available
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.79ALOGPS
logP-0.35ChemAxon
logS-0.01ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.81 m³·mol⁻¹ChemAxon
Polarizability2.07 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006696  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC00177  
BioCyc IDCPD-13584  
BiGG IDNot Available
Wikipedia LinkCyanide  
METLIN IDNot Available
PubChem Compound5975  
PDB IDNot Available
ChEBI ID17514  
Good Scents IDNot Available
References
General References
  1. Tsuge K, Kataoka M, Seto Y: Rapid determination of cyanide and azide in beverages by microdiffusion spectrophotometric method. J Anal Toxicol. 2001 May-Jun;25(4):228-36. doi: 10.1093/jat/25.4.228. [PubMed:11386635  ] 
  2. Mathangi DC, Namasivayam A: Calcium ions: its role in cyanide neurotoxicity. Food Chem Toxicol. 2004 Mar;42(3):359-61. doi: 10.1016/j.fct.2003.09.009. [PubMed:14871577  ] 
  3. Sugishima M, Oda K, Ogura T, Sakamoto H, Noguchi M, Fukuyama K: Alternative cyanide-binding modes to the haem iron in haem oxygenase. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2007 Jun 1;63(Pt 6):471-4. doi:  10.1107/S174430910702475X. Epub 2007 May 31. [PubMed:17554165  ] 
  4. Salkowski AA, Penney DG: Cyanide poisoning in animals and humans: a review. Vet Hum Toxicol. 1994 Oct;36(5):455-66. [PubMed:7839575  ]