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Showing NP-Card for Nitrite (NP0087010)

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Record Information
Version1.0
Created at2022-05-11 16:37:16 UTC
Updated at2022-05-11 16:37:16 UTC
NP-MRD IDNP0087010
Secondary Accession NumbersNone
Natural Product Identification
Common NameNitrite
DescriptionNitrite, also known as NO2, belongs to the class of inorganic compounds known as non-metal nitrites. These are inorganic non-metallic compounds containing a nitrite as its largest oxoanion. Nitrite is an extremely weak basic (essentially neutral) compound (based on its pKa). Glyceryl 1,2-dinitrate and nitrite can be biosynthesized from nitroglycerin through the action of the enzyme aldehyde dehydrogenase, mitochondrial. In humans, nitrite is involved in nitric oxide signaling pathway. Outside of the human body, Nitrite has been detected, but not quantified in, several different foods, such as kumquats, chinese chestnuts, calabash, agars, and nuts. This could make nitrite a potential biomarker for the consumption of these foods. The nitrogen oxoanion formed by loss of a proton from nitrous acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0087010 (Nitrite)


  Mrv1652305221920592D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
M  CHG  1   3  -1
M  END
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3D MOL for NP0087010 (Nitrite)

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3D SDF for NP0087010 (Nitrite)

  Mrv1652305221920592D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
NP0087010

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O-]N=O

> <INCHI_IDENTIFIER>
InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1

> <INCHI_KEY>
IOVCWXUNBOPUCH-UHFFFAOYSA-M

> <FORMULA>
NO2

> <MOLECULAR_WEIGHT>
46.0055

> <EXACT_MASS>
45.992903249

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
2.4448587770475987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitrite

> <JCHEM_LOGP>
0.166137638

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.46791021358391

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
7.6

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nitrite

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0087010 (Nitrite)
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PDB for NP0087010 (Nitrite)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  N   UNK     0       3.644  -2.104   0.000  0.00  0.00           N+0
HETATM    2  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       4.977  -1.334   0.000  0.00  0.00           O-1
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END

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3D PDB for NP0087010 (Nitrite)
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SMILES for NP0087010 (Nitrite)
[O-]N=O
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INCHI for NP0087010 (Nitrite)
InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1
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View in JSmol
Synonyms
ValueSource
[NO2](-)ChEBI
NitritChEBI
Nitrite anionChEBI
NITRITE ionChEBI
Nitrite(1-)ChEBI
Nitrous acid, ion(1-)ChEBI
NO2(-)ChEBI
NO2ChEBI
Nitrogen dioxideHMDB
Nitrogen dioxide ionHMDB
Nitrogen peroxide ionHMDB
NitritesMeSH
Chemical FormulaNO2
Average Mass46.0055 Da
Monoisotopic Mass45.99290 Da
IUPAC Namenitrite
Traditional Namenitrite
CAS Registry NumberNot Available
SMILES
[O-]N=O
InChI Identifier
InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1
InChI KeyIOVCWXUNBOPUCH-UHFFFAOYSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
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AnatidaeFooDB
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Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as non-metal nitrites. These are inorganic non-metallic compounds containing a nitrite as its largest oxoanion.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassNon-metal oxoanionic compounds  
Sub ClassNon-metal nitrites  
Direct ParentNon-metal nitrites  
Alternative Parents
Substituents
  • Non-metal nitrite
    • 

  • Inorganic nitrite
    • 

  • Inorganic oxide
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
logP0.17ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.49 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity7.6 m³·mol⁻¹ChemAxon
Polarizability2.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB12529  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023064  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNITRITE  
BiGG IDNot Available
Wikipedia LinkNitrite  
METLIN IDNot Available
PubChem Compound946  
PDB IDNot Available
ChEBI ID16301  
Good Scents IDNot Available
References
General ReferencesNot Available