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Showing metabocard for Nitrogen dioxide (HMDB0255649)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:26:06 UTC
Update Date2021-09-26 23:10:39 UTC
HMDB IDHMDB0255649
Secondary Accession NumbersNone
Metabolite Identification
Common NameNitrogen dioxide
Descriptionnitrogen dioxide, also known as (NO2)(.) or [NO2], belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'. nitrogen dioxide is possibly neutral. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nitrogen dioxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nitrogen dioxide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255649 (Nitrogen dioxide)


  Mrv1572004191601232D          

  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  0  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  RAD  1   3   2
M  END
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3D MOL for HMDB0255649 (Nitrogen dioxide)

HMDB0255649
     RDKit          3D
Nitrogen dioxide
  3  2  0  0  0  0  0  0  0  0999 V2000
    1.1586   -0.2035    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0574    0.4407   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -0.2372   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
M  RAD  1   1   2
M  END
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3D SDF for HMDB0255649 (Nitrogen dioxide)


  Mrv1572004191601232D          

  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  0  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  RAD  1   3   2
M  END
> <DATABASE_ID>
HMDB0255649

> <DATABASE_NAME>
hmdb

> <SMILES>
[O]N=O

> <INCHI_IDENTIFIER>
InChI=1S/NO2/c2-1-3

> <INCHI_KEY>
JCXJVPUVTGWSNB-UHFFFAOYSA-N

> <FORMULA>
NO2

> <MOLECULAR_WEIGHT>
46.005

> <EXACT_MASS>
45.992903244

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
2.4448587770475987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitrosooxidanyl

> <JCHEM_LOGP>
0.25112298

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
7.6

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nitrogen dioxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0255649 (Nitrogen dioxide)

HMDB0255649
     RDKit          3D
Nitrogen dioxide
  3  2  0  0  0  0  0  0  0  0999 V2000
    1.1586   -0.2035    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0574    0.4407   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -0.2372   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
M  RAD  1   1   2
M  END
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PDB for HMDB0255649 (Nitrogen dioxide)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         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+0
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 HMDB0255649 (Nitrogen dioxide)

COMPND    HMDB0255649
HETATM    1  O1  UNL     1       1.159  -0.204   0.000  1.00  0.00           O  
HETATM    2  N1  UNL     1      -0.057   0.441  -0.000  1.00  0.00           N  
HETATM    3  O2  UNL     1      -1.101  -0.237  -0.000  1.00  0.00           O  
CONECT    1    2
CONECT    2    3    3
END
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SMILES for HMDB0255649 (Nitrogen dioxide)

[O]N=O
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INCHI for HMDB0255649 (Nitrogen dioxide)

InChI=1S/NO2/c2-1-3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(NO2)(.)ChEBI
[NO2]ChEBI
NitrylChEBI
NO2ChEBI
NO2(.)ChEBI
ONO(.)ChEBI
StickstoffdioxidChEBI
Dioxide, nitrogenMeSH
Nitrogen peroxideMeSH
Peroxide, nitrogenMeSH
Chemical FormulaNO2
Average Molecular Weight46.005
Monoisotopic Molecular Weight45.992903244
IUPAC Namenitrosooxidanyl
Traditional Namenitrogen dioxide
CAS Registry NumberNot Available
SMILES
[O]N=O
InChI Identifier
InChI=1S/NO2/c2-1-3
InChI KeyJCXJVPUVTGWSNB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal organides
Sub ClassOther non-metal oxides
Direct ParentOther non-metal oxides
Alternative Parents
Substituents
  • Other non-metal oxide
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP0.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity7.6 m³·mol⁻¹ChemAxon
Polarizability2.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+111.90930932474
DeepCCS[M-H]-110.07230932474
DeepCCS[M-2H]-145.27830932474
DeepCCS[M+Na]+119.06530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Nitrogen dioxide[O]N=O1049.1Standard polar33892256
Nitrogen dioxide[O]N=O416.8Standard non polar33892256
Nitrogen dioxide[O]N=O593.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nitrogen dioxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-8f419ddfb93f55d8b68f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nitrogen dioxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrogen dioxide 10V, Positive-QTOFsplash10-0002-9000000000-4a2c3ed0294f0af97c182016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrogen dioxide 20V, Positive-QTOFsplash10-0002-9000000000-4a2c3ed0294f0af97c182016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrogen dioxide 40V, Positive-QTOFsplash10-0002-9000000000-4a2c3ed0294f0af97c182016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrogen dioxide 10V, Negative-QTOFsplash10-0006-9000000000-a0dc53b8810905d098c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrogen dioxide 20V, Negative-QTOFsplash10-0006-9000000000-a0dc53b8810905d098c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrogen dioxide 40V, Negative-QTOFsplash10-0006-9000000000-a0dc53b8810905d098c62016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNitrogen dioxide
METLIN IDNot Available
PubChem Compound3032552
PDB IDNot Available
ChEBI ID33101
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]