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Showing metabocard for Nitrite (HMDB0002786)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 15:12:10 UTC
Update Date2023-02-21 17:16:28 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
Data?1676999788
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002786 (Nitrite)


  Mrv1652305171817452D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
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3D MOL for HMDB0002786 (Nitrite)

HMDB0002786
     RDKit          3D
Nitrite
  4  3  0  0  0  0  0  0  0  0999 V2000
    1.5289   -0.3183    0.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524    0.4023   -0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    0.2016    0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -0.2856   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
M  END
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3D SDF for HMDB0002786 (Nitrite)


  Mrv1652305171817452D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002786

> <DATABASE_NAME>
hmdb

> <SMILES>
ON=O

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

> <INCHI_KEY>
IOVCWXUNBOPUCH-UHFFFAOYSA-N

> <FORMULA>
HNO2

> <MOLECULAR_WEIGHT>
47.0134

> <EXACT_MASS>
47.000728281

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
2.8096222239433186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitrous acid

> <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>
49.660000000000004

> <JCHEM_REFRACTIVITY>
8.7217

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nitrous acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002786 (Nitrite)

HMDB0002786
     RDKit          3D
Nitrite
  4  3  0  0  0  0  0  0  0  0999 V2000
    1.5289   -0.3183    0.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524    0.4023   -0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    0.2016    0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -0.2856   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
M  END
Download

PDB for HMDB0002786 (Nitrite)

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       3.644  -2.104   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0       4.977  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0002786 (Nitrite)

COMPND    HMDB0002786
HETATM    1  O1  UNL     1       1.529  -0.318   0.073  1.00  0.00           O  
HETATM    2  N1  UNL     1       0.552   0.402  -0.234  1.00  0.00           N  
HETATM    3  O2  UNL     1      -0.678   0.202   0.333  1.00  0.00           O  
HETATM    4  H1  UNL     1      -1.404  -0.286  -0.173  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4
END
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SMILES for HMDB0002786 (Nitrite)

ON=O
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INCHI for HMDB0002786 (Nitrite)

InChI=1S/HNO2/c2-1-3/h(H,2,3)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[NO(OH)]ChEBI
HNO2ChEBI
Nitrosyl hydroxideChEBI
Acid, nitrousHMDB
Nitrous acidHMDB
Chemical FormulaHNO2
Average Molecular Weight47.0134
Monoisotopic Molecular Weight47.000728281
IUPAC Namenitrous acid
Traditional Namenitrous acid
CAS Registry Number14797-65-0
SMILES
ON=O
InChI Identifier
InChI=1S/HNO2/c2-1-3/h(H,2,3)
InChI KeyIOVCWXUNBOPUCH-UHFFFAOYSA-N
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
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.17ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.66 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity8.72 m³·mol⁻¹ChemAxon
Polarizability2.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+112.52530932474
DeepCCS[M-H]-110.72130932474
DeepCCS[M-2H]-145.97730932474
DeepCCS[M+Na]+119.62430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NitriteON=O1313.6Standard polar33892256
NitriteON=O580.2Standard non polar33892256
NitriteON=O756.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nitrite GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Nitrite Quattro_QQQ 10V, Negative-QTOF (Annotated)splash10-0007-9000000000-9cf82c70d7bc0883ea952018-05-17HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nitrite Quattro_QQQ 25V, Negative-QTOF (Annotated)splash10-0005-9000000000-e52588fd7e5b6989584d2018-05-17HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nitrite Quattro_QQQ 40V, Negative-QTOF (Annotated)splash10-0007-9000000000-891acfcb7562d98759392018-05-17HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrite 10V, Positive-QTOFsplash10-0002-9000000000-701578487c4dc8b94d222015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrite 20V, Positive-QTOFsplash10-0002-9000000000-701578487c4dc8b94d222015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrite 40V, Positive-QTOFsplash10-0002-9000000000-701578487c4dc8b94d222015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrite 10V, Negative-QTOFsplash10-0002-9000000000-9c61b79c18a51c772d862015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrite 20V, Negative-QTOFsplash10-0002-9000000000-9c61b79c18a51c772d862015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrite 40V, Negative-QTOFsplash10-0002-9000000000-9c61b79c18a51c772d862015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrite 10V, Positive-QTOFsplash10-0002-9000000000-f32ca30bef7a838cd1d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrite 20V, Positive-QTOFsplash10-0002-9000000000-f32ca30bef7a838cd1d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrite 40V, Positive-QTOFsplash10-0002-9000000000-25fa00bd60fa653bf8282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrite 10V, Negative-QTOFsplash10-0002-9000000000-a0441e6336543cb884232021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrite 20V, Negative-QTOFsplash10-0002-9000000000-a0441e6336543cb884232021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrite 40V, Negative-QTOFsplash10-0002-9000000000-a0441e6336543cb884232021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Saliva
  • Urine
Tissue Locations
  • Bladder
  • Brain
  • Erythrocyte
  • Fibroblasts
  • Heart
  • Intestine
  • Kidney
  • Leukocyte
  • Liver
  • Lung
  • Placenta
  • Platelet
  • Skeletal Muscle
  • Spleen
  • Testis
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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 Quantified1.51 +/- 0.76 uMChildren (1-13 years old)MaleNormal 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
UrineDetected and Quantified0.46 +/- 0.95 umol/mmol creatinineChildren (1-13 years old)MaleNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified21.8 +/- 1.3 uMAdult (>18 years old)Both
Trauma		 details
BloodDetected and Quantified1.10 +/- 0.36 uMChildren (1-13 years old)MaleDuchenne Muscular Dystrophy 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
UrineDetected and Quantified0.97 +/- 1.10 umol/mmol creatinineChildren (1-13 years old)MaleDuchenne Muscular Dystrophy 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 ]
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 ]
Duchenne Muscular Dystrophy
  1. Horster I, Weigt-Usinger K, Carmann C, Chobanyan-Jurgens K, Kohler C, Schara U, Kayacelebi AA, Beckmann B, Tsikas D, Lucke T: The L-arginine/NO pathway and homoarginine are altered in Duchenne muscular dystrophy and improved by glucocorticoids. Amino Acids. 2015 Sep;47(9):1853-63. doi: 10.1007/s00726-015-2018-x. Epub 2015 Jun 12. [PubMed:26066683 ]
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 ]
Preeclampsia
  1. Celik O, Hascalik S, Turkoz Y, Hascalik M, Gokdeniz R: Cerebrospinal fluid nitric oxide level changes in preeclampsia. Eur J Obstet Gynecol Reprod Biol. 2003 Dec 10;111(2):141-5. [PubMed:14597241 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023064
KNApSAcK IDNot Available
Chemspider ID22936
KEGG Compound IDC00088
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNitrous acid
METLIN IDNot Available
PubChem Compound24529
PDB IDNot Available
ChEBI ID25567
Food Biomarker OntologyNot Available
VMH IDNO2
MarkerDB IDMDB00013445
Good Scents IDNot Available
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 ]