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Record Information
Version3.6
Creation Date2006-05-22 15:12:16 UTC
Update Date2016-02-11 01:05:50 UTC
HMDB IDHMDB02878
Secondary Accession Numbers
  • HMDB01853
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.
Structure
Thumb
Synonyms
ValueSource
[NO3](-)ChEBI
NITRATE ionChEBI
Nitrate(1-)ChEBI
NO3(-)ChEBI
Nitric acidGenerator
NITRic acid ionGenerator
Nitric acid(1-)Generator
Econazole nitrateHMDB
Femstat 3HMDB
GaniteHMDB
Gynazole-1HMDB
IsordilHMDB
Isosorbide dinitrateHMDB
SorbitrateHMDB
TrioxidonitrateHMDB
TrioxonitrateHMDB
Chemical FormulaNO3
Average Molecular Weight62.0049
Monoisotopic Molecular Weight61.987817871
IUPAC Namenitrate
Traditional Namenitrate
CAS Registry Number14797-55-8
SMILES
[O-][N+]([O-])=O
InChI Identifier
InChI=1S/NO3/c2-1(3)4/q-1
InChI KeyInChIKey=NHNBFGGVMKEFGY-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of inorganic compounds known as non-metal nitrates. These are inorganic non-metallic compoundscontaining 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
Substituents
  • Non-metal nitrate
  • Inorganic oxide
  • Inorganic salt
  • Acyclic compound
Molecular FrameworkAcyclic compounds
External Descriptors
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
Biofunction
  • Osmolyte, enzyme cofactor, signalling
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.028ChemAxon
pKa (Strongest Acidic)-1.4ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area68.88 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.85 m3·mol-1ChemAxon
Polarizability3.24 Å3ChemAxon
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)splash10-03di-9000000000-62b6946f773f2794ce2bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-03dj-9000000000-b705d64f017cd9970bcbView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-03di-9000000000-a03d650125e7c3c9631aView in MoNA
Biological Properties
Cellular LocationsNot Available
Biofluid Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Urine
Tissue Location
  • Adipose Tissue
  • Bladder
  • Epidermis
  • Fibroblasts
  • Heart
  • Intestine
  • Kidney
  • Lung
  • Myelin
  • Nerve Cells
  • Neuron
  • Pancreas
  • Platelet
  • Skeletal Muscle
  • Spleen
  • Stratum Corneum
  • Testes
  • Thyroid Gland
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified41.8 (3.3-150.1) uMAdult (>18 years old)Both
Normal
details
BloodDetected and Quantified47.8 +/- 18.7 uMNewborn (0-30 days old)BothNormal
    • Geigy Scientific ...
details
BloodDetected and Quantified37.1 +/- 19.7 uMInfant (0-1 year old)BothNormal
    • Geigy Scientific ...
details
BloodDetected and Quantified29.7 +/- 16.6 uMChildren (1-13 years old)BothNormal
    • Geigy Scientific ...
details
BloodDetected and Quantified37.7 +/- 15.4 uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
details
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 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
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified129.0 (18.5-417.7) uMAdult (>18 years old)Both
Kidney disease
details
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
Associated Disorders and Diseases
Disease References
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. [12716019 ]
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. [11573638 ]
Associated OMIM IDs
  • 105400 (Amyotrophic lateral sclerosis)
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB003811
KNApSAcK IDNot Available
Chemspider ID918
KEGG Compound IDC00244
BioCyc IDCPD-144
BiGG IDNot Available
Wikipedia LinkNitrate
NuGOwiki LinkHMDB02878
Metagene LinkHMDB02878
METLIN ID3208
PubChem Compound943
PDB IDNO3
ChEBI ID17632
References
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. [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. [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. [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. [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. [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. [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. [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. [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. [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. [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. [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. [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. [16440845 ]