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Record Information
Version4.0
Creation Date2006-05-22 15:12:10 UTC
Update Date2017-09-27 08:24:18 UTC
HMDB IDHMDB0002786
Secondary Accession Numbers
  • HMDB02786
Metabolite Identification
Common NameNitrite
DescriptionNitrite is a nitrite compound is either a salt or an ester of nitrous acid. Sodium nitrite is used for the curing of meat because it prevents bacterial growth and, in a reaction with the meat's myoglobin, gives the product a desirable dark red color. Nitrite can be reduced to nitric oxide or ammonia by many species of bacteria. Under hypoxic conditions, nitrite may release nitric oxide, which causes potent vasodilation. Several mechanisms for nitrite conversion to NO have been described including enzymatic reduction by xanthine oxidoreductase, the mitochondria, and NO synthase (NOS), as well as nonenzymatic acidic disproportionation. -- Wikipedia.
Structure
Thumb
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
Chemical FormulaNO2
Average Molecular Weight46.0055
Monoisotopic Molecular Weight45.992903249
IUPAC Namenitrite
Traditional Namenitrite
CAS Registry Number14797-65-0
SMILES
[O-]N=O
InChI Identifier
InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1
InChI KeyIOVCWXUNBOPUCH-UHFFFAOYSA-M
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as non-metal nitrites. These are inorganic non-metallic compounds containing a nitrite as its largest oxoanion.
KingdomChemical entities
Super ClassInorganic compounds
ClassHomogeneous non-metal compounds
Sub ClassNon-metal oxoanionic compounds
Direct ParentNon-metal nitrites
Alternative Parents
Substituents
  • Non-metal nitrite
  • Inorganic nitrite
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effect

Health effect:

  Health condition:

    Nervous system disorders:

  Observation:

Disposition

Biological Location:

  Biofluid and excreta:

  Organ and components:

  Tissue and substructures:

  Cell and elements:

    Cell:

    Element:

Source:

Route of exposure:

  Parenteral:

  Enteral:

Role

Industrial application:

  Pharmaceutical industry:

Indirect biological role:

Biological role:

  Molecular messenger:

Physical Properties
StateSolid
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 Acidic)3.32ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-0007-9000000000-9cf82c70d7bc0883ea95View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-0005-9000000000-e52588fd7e5b6989584dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-0007-9000000000-891acfcb7562d9875939View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-645e359bc80d5aa4b79cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-8f23cda5bea4e48faa3fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-1fb269844805a75ef6e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004l-9000000000-7f790e8583f587fca911View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-9000000000-56ab494b1ac536bd3a40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9000000000-deccaf83623fc95714a8View in MoNA
Biological Properties
Cellular LocationsNot Available
Biofluid Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Saliva
Tissue Location
  • Bladder
  • Brain
  • Erythrocyte
  • Fibroblasts
  • Heart
  • Intestine
  • Kidney
  • Leukocyte
  • Liver
  • Lung
  • Neutrophil
  • Oesophagus
  • Placenta
  • Platelet
  • Skeletal Muscle
  • Spleen
  • Testes
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified32.0 +/- 2.1 uMAdult (>18 years old)Both
Normal
details
BloodDetected and Quantified28.2 +/- 2.3 uMAdult (>18 years old)Female
Normal
details
BloodDetected and Quantified36.8 +/- 2.8 uMAdult (>18 years old)Male
Normal
details
BloodDetected and Quantified0.17 (0 - 0.35) uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
details
Cerebrospinal Fluid (CSF)Detected and Quantified15.53 +/- 1.49 uMAdult (>18 years old)FemaleNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified5.57 +/- 0.39 uMAdult (>18 years old)FemaleNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified1.41 +/- 0.46 uMAdult (>18 years old)BothNormal details
SalivaDetected and Quantified180 (60-300) uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified21.8 +/- 1.3 uMAdult (>18 years old)Both
Trauma
details
BloodDetected and Quantified1.06 (0.4-2.63) uMAdult (>18 years old)BothMalaria details
Cerebrospinal Fluid (CSF)Detected and Quantified5.82 +/- 3.2 uMAdult (>18 years old)BothMotor neuron disease (MND) details
Cerebrospinal Fluid (CSF)Detected and Quantified21.0 +/- 1.68 uMAdult (>18 years old)FemalePreeclampsia details
Cerebrospinal Fluid (CSF)Detected and Quantified8.28 +/- 0.89 uMAdult (>18 years old)FemalePreeclampsia details
Associated Disorders and Diseases
Disease References
Malaria
  1. Agbenyega T, Angus B, Bedu-Addo G, Baffoe-Bonnie B, Griffin G, Vallance P, Krishna S: Plasma nitrogen oxides and blood lactate concentrations in Ghanaian children with malaria. Trans R Soc Trop Med Hyg. 1997 May-Jun;91(3):298-302. [PubMed:9231201 ]
Motor neuron disease
  1. Shukla R, Rajani M, Barthwal MK, Srivastava N, Dikshit M: Cerebrospinal fluid nitrite and malondialdehyde levels in patients with motor neuron disease. Int J Neurosci. 2003 Aug;113(8):1043-54. [PubMed:12888419 ]
Trauma
  1. Jacob TD, Ochoa JB, Udekwu AO, Wilkinson J, Murray T, Billiar TR, Simmons RL, Marion DW, Peitzman AB: Nitric oxide production is inhibited in trauma patients. J Trauma. 1993 Oct;35(4):590-6; discussion 596-7. [PubMed:8411284 ]
Associated OMIM IDs
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB023064
KNApSAcK IDNot Available
Chemspider ID921
KEGG Compound IDC00088
BioCyc IDNITRITE
BiGG IDNot Available
Wikipedia LinkNitrite
METLIN ID3201
PubChem Compound946
PDB IDNO2
ChEBI ID16301
References
Synthesis ReferenceNakata, Sumio; Eiki, Toshio; Tanaka, Norihiro; Koyama, Tadashi; Tsukui, Hiroto; Watanabe, Shizuo. Production of nitrite ions from trinitrophenyl myosin and from trinitrophenyl subfragment-1. Journal of Biochemistry (Tokyo, Japan) (1986), 99(1), 27-32.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Takahama U, Oniki T, Murata H: The presence of 4-hydroxyphenylacetic acid in human saliva and the possibility of its nitration by salivary nitrite in the stomach. FEBS Lett. 2002 May 8;518(1-3):116-8. [PubMed:11997029 ]
  2. Miyado T, Tanaka Y, Nagai H, Takeda S, Saito K, Fukushi K, Yoshida Y, Wakida S, Niki E: Simultaneous determination of nitrate and nitrite in biological fluids by capillary electrophoresis and preliminary study on their determination by microchip capillary electrophoresis. J Chromatogr A. 2004 Oct 8;1051(1-2):185-91. [PubMed:15532572 ]
  3. Tsikas D: Methods of quantitative analysis of the nitric oxide metabolites nitrite and nitrate in human biological fluids. Free Radic Res. 2005 Aug;39(8):797-815. [PubMed:16036360 ]