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Record Information
StatusDetected and Quantified
Creation Date2006-05-22 15:12:16 UTC
Update Date2020-10-09 21:10:40 UTC
Secondary Accession Numbers
  • HMDB0001853
  • HMDB01853
  • HMDB02878
Metabolite Identification
Common NameNitrate
DescriptionIn inorganic chemistry, a nitrate is a salt of nitric acid. In organic chemistry the esters of nitric acid and various alcohols are called nitrates. The nitrate ion is a polyatomic anion with the empirical formula NO3- and a molecular mass of 62.01 daltons; it consists of one central nitrogen atom surrounded by three identical oxygen atoms in a trigonal planar arrangement. The nitrate ion carries a negative one formal charge. Nitrates should not be confused with nitrites, the salts of nitrous acid. Organic compounds containing the nitro functional group (which has the same formula and structure as the nitrate ion save that one of the O2 atoms is replaced by the R group) are known as nitro compounds. Nitrate ions can be toxic. In particular, nitrate toxicosis in humans occurs through enterohepatic metabolism of nitrates to ammonia, with nitrite being an intermediate. Nitrites oxidize the iron atoms in hemoglobin from Ferrous Iron (2+) to Ferric Iron (3+), rendering it unable to carry oxygen. This condition is called methemoglobinemia and can lead to a lack of oxygen in tissues. Methemoglobinemia can be treated with methylene blue. -- Wikipedia .
NITRic acid ionGenerator
Nitric acid(1-)Generator
Nitric acidGenerator
Econazole nitrateHMDB
Femstat 3HMDB
Isosorbide dinitrateHMDB
NitratesMeSH, HMDB
Chemical FormulaNO3
Average Molecular Weight62.0049
Monoisotopic Molecular Weight61.987817871
IUPAC Namenitrate
Traditional Namenitrate
CAS Registry Number14797-55-8
InChI Identifier
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as non-metal nitrates. These are inorganic non-metallic compounds containing a nitrate as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal nitrates
Direct ParentNon-metal nitrates
Alternative Parents
  • Non-metal nitrate
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Physiological effect
Biological locationRoute of exposureSource
Physical Properties
Experimental Molecular Properties
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
pKa (Strongest Basic)-9.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.2 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity8.35 m³·mol⁻¹ChemAxon
Polarizability3.28 ųChemAxon
Number of Rings0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference

Predicted Kovats Retention Indices


MetaboliteSMILESKovats RI ValueColumn TypeReference
Nitrate[O-][N+]([O-])=O1178.5Standard polar33892256
Nitrate[O-][N+]([O-])=O462.7Standard non polar33892256
Nitrate[O-][N+]([O-])=O502.9Semi standard non polar33892256

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Nitrate Quattro_QQQ 10V, Negative-QTOF (Annotated)splash10-03di-9000000000-62b6946f773f2794ce2b2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nitrate Quattro_QQQ 25V, Negative-QTOF (Annotated)splash10-03dj-9000000000-b705d64f017cd9970bcb2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nitrate Quattro_QQQ 40V, Negative-QTOF (Annotated)splash10-03di-9000000000-a03d650125e7c3c9631a2012-07-25HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrate 10V, Positive-QTOFsplash10-03di-9000000000-6d9d3ad97d4b8f473d632016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrate 20V, Positive-QTOFsplash10-03di-9000000000-30aa91b9c1649e1a8e722016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrate 40V, Positive-QTOFsplash10-03di-9000000000-8ec454185b5a5da7b1252016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrate 10V, Negative-QTOFsplash10-03dj-9000000000-4de59f98968f9eaff4992016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrate 20V, Negative-QTOFsplash10-03di-9000000000-272e3456c62a5f032c8c2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrate 40V, Negative-QTOFsplash10-03di-9000000000-2325ea6feac64f6d9cbd2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrate 10V, Negative-QTOFsplash10-03di-9000000000-8c9248f9c4b7a86e34592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrate 20V, Negative-QTOFsplash10-03di-9000000000-8c9248f9c4b7a86e34592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrate 40V, Negative-QTOFsplash10-03di-9000000000-8c9248f9c4b7a86e34592021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Urine
Tissue Locations
  • Adipose Tissue
  • Bladder
  • Epidermis
  • Fibroblasts
  • Heart
  • Intestine
  • Kidney
  • Lung
  • Neuron
  • Pancreas
  • Platelet
  • Skeletal Muscle
  • Spleen
  • Testis
  • Thyroid Gland
Normal Concentrations
BloodDetected and Quantified41.8 (3.3-150.1) uMAdult (>18 years old)Both
BloodDetected and Quantified38 +/- 17.1 uMChildren (1-13 years old)MaleNormal details
BloodDetected and Quantified47.8 +/- 18.7 uMNewborn (0-30 days old)BothNormal
    • Geigy Scientific ...
BloodDetected and Quantified37.1 +/- 19.7 uMInfant (0-1 year old)BothNormal
    • Geigy Scientific ...
BloodDetected and Quantified29.7 +/- 16.6 uMChildren (1-13 years old)BothNormal
    • Geigy Scientific ...
BloodDetected and Quantified37.7 +/- 15.4 uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
Cerebrospinal Fluid (CSF)Detected and Quantified33.1 +/- 10.0 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified9.96 +/- 1.45 uMAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified187 +/- 335 umol/mmol creatinineChildren (1-13 years old)MaleNormal details
UrineDetected and Quantified0.0848 (0.0813-0.0883) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified0.128 (0.120-0.137) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal details
Abnormal Concentrations
BloodDetected and Quantified27.4 +/- 8.2 uMChildren (1-13 years old)MaleDuchenne Muscular Dystrophy details
BloodDetected and Quantified129.0 (18.5-417.7) uMAdult (>18 years old)Both
Kidney disease
Cerebrospinal Fluid (CSF)Detected and Quantified12.71 +/- 1.08 uMAdult (>18 years old)FemalePreeclampsia details
Cerebrospinal Fluid (CSF)Detected and Quantified102.0 +/- 33.0 uMAdult (>18 years old)Not SpecifiedAmyotrophic lateral sclerosis details
UrineDetected and Quantified230 +/- 126 umol/mmol creatinineChildren (1-13 years old)MaleDuchenne Muscular Dystrophy details
Associated Disorders and Diseases
Disease References
Kidney disease
  1. Galley HF, Le Cras AE, Yassen K, Grant IS, Webster NR: Circulating tetrahydrobiopterin concentrations in patients with septic shock. Br J Anaesth. 2001 Apr;86(4):578-80. [PubMed:11573638 ]
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 ]
Amyotrophic lateral sclerosis
  1. Boll MC, Alcaraz-Zubeldia M, Montes S, Murillo-Bonilla L, Rios C: Raised nitrate concentration and low SOD activity in the CSF of sporadic ALS patients. Neurochem Res. 2003 May;28(5):699-703. [PubMed:12716019 ]
  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
  • 310200 (Duchenne Muscular Dystrophy)
  • 105400 (Amyotrophic lateral sclerosis)
DrugBank IDDBMET01481
Phenol Explorer Compound IDNot Available
FooDB IDFDB003811
KNApSAcK IDNot Available
Chemspider ID918
KEGG Compound IDC00244
BiGG IDNot Available
Wikipedia LinkNitrate
PubChem Compound943
PDB IDNot Available
ChEBI ID17632
Food Biomarker OntologyNot Available
MarkerDB IDMDB00030005
Good Scents IDNot Available
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. 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 ]
  2. 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 ]
  3. Rachid MA, Camargos ER, Barcellos L, Marques CA, Chiari E, Huang H, Tanowitz HB, Teixeira MM, Machado CR: Blockade of endothelin ET(A)/ET(B) receptors favors a role for endothelin during acute Trypanosoma cruzi infection in rats. Microbes Infect. 2006 Jul;8(8):2113-9. Epub 2006 Jun 6. [PubMed:16844401 ]
  4. Susilo R, Korting HC, Strauss UP, Menke G, Schuster O, Menke A: Rate and extent of percutaneous absorption of sertaconazole nitrate after topical administration. Arzneimittelforschung. 2005;55(6):338-42. [PubMed:16032974 ]
  5. Mitsui T, Kondo T: Assessing nitrate metabolism in the intestinal tract by measuring breath nitric oxide and nitrous oxide, and its clinical significance. Clin Chim Acta. 2002 May 7;319(1):57-62. [PubMed:11922924 ]
  6. Boll MC, Alcaraz-Zubeldia M, Montes S, Murillo-Bonilla L, Rios C: Raised nitrate concentration and low SOD activity in the CSF of sporadic ALS patients. Neurochem Res. 2003 May;28(5):699-703. [PubMed:12716019 ]
  7. Goncalves J, Wasif N, Esposito D, Coico JM, Schwartz B, Higgins PJ, Bockman RS, Staiano-Coico L: Gallium nitrate accelerates partial thickness wound repair and alters keratinocyte integrin expression to favor a motile phenotype. J Surg Res. 2002 Apr;103(2):134-40. [PubMed:11922726 ]
  8. Ceregrzyn M, Kamata T, Yajima T, Kuwahara A: Biphasic alterations in gastrointestinal transit following endotoxaemia in mice. Neurogastroenterol Motil. 2001 Dec;13(6):605-13. [PubMed:11903922 ]
  9. Bories C, Scherman E, Bories PN: Serum and tissue nitrate levels in murine visceral leishmaniasis correlate with parasite load but not with host protection. Trans R Soc Trop Med Hyg. 1997 Jul-Aug;91(4):433-6. [PubMed:9373644 ]
  10. Parslow RC, McKinney PA, Law GR, Staines A, Williams R, Bodansky HJ: Incidence of childhood diabetes mellitus in Yorkshire, northern England, is associated with nitrate in drinking water: an ecological analysis. Diabetologia. 1997 May;40(5):550-6. [PubMed:9165223 ]
  11. Tajtakova M, Langer P, Semanova Z, Tomkova Z, Szokeova E, Majoros J, Petrovicova J, Veseliny E: [Nitrate contaminated drinking water from private wells has an impact on the size and functional state of the thyroid gland in schoolchildren]. Vnitr Lek. 2000 Nov;46(11):764-7. [PubMed:15637891 ]
  12. Weyer PJ, Cerhan JR, Kross BC, Hallberg GR, Kantamneni J, Breuer G, Jones MP, Zheng W, Lynch CF: Municipal drinking water nitrate level and cancer risk in older women: the Iowa Women's Health Study. Epidemiology. 2001 May;12(3):327-38. [PubMed:11338313 ]
  13. Mukhopadhyay S, Ghosh D, Chatterjee A, Sinha S, Tripathy S, Chandra AK: Evaluation of possible goitrogenic and anti-thyroidal effect of nitrate, a potential environmental pollutant. Indian J Physiol Pharmacol. 2005 Jul-Sep;49(3):284-8. [PubMed:16440845 ]