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Showing metabocard for Nitrous oxide (HMDB0035807)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:49:47 UTC
Update Date2023-02-21 17:24:55 UTC
HMDB IDHMDB0035807
Secondary Accession Numbers
  • HMDB35807
Metabolite Identification
Common NameNitrous oxide
DescriptionNitrous oxide, also known as N2O or diazyne 1-oxide, belongs to the class of inorganic compounds known as other non-metal nitrides. These are inorganic compounds of nitrogen where nitrogen has a formal oxidation state of -3, and the heaviest atom bonded to it belongs to the class of 'other non-metals'. Nitrous oxide exists in all living organisms, ranging from bacteria to humans. Nitrous oxide is an odorless tasting compound. Nitrous oxide is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Nitrous oxide.
Structure
Data?1677000295
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035807 (Nitrous oxide)


  Mrv0541 02231218172D          

  3  2  0  0  0  0            999 V2000
    1.6500   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0789    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
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3D MOL for HMDB0035807 (Nitrous oxide)

HMDB0035807
     RDKit          3D
Nitrous oxide
  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.1823    0.0101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    0.0057    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.2500   -0.0158    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
M  CHG  2   2   1   3  -1
M  END
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3D SDF for HMDB0035807 (Nitrous oxide)


  Mrv0541 02231218172D          

  3  2  0  0  0  0            999 V2000
    1.6500   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0789    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
HMDB0035807

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+]#N

> <INCHI_IDENTIFIER>
InChI=1S/N2O/c1-2-3

> <INCHI_KEY>
GQPLMRYTRLFLPF-UHFFFAOYSA-N

> <FORMULA>
N2O

> <MOLECULAR_WEIGHT>
44.0128

> <EXACT_MASS>
44.001062632

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
2.540463164448618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diazooxidane

> <JCHEM_LOGP>
-0.021399999999999975

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.840191953533718

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
27.6727

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nitrous oxide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0035807 (Nitrous oxide)

HMDB0035807
     RDKit          3D
Nitrous oxide
  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.1823    0.0101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    0.0057    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.2500   -0.0158    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
M  CHG  2   2   1   3  -1
M  END
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PDB for HMDB0035807 (Nitrous oxide)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       3.080  -0.770   0.000  0.00  0.00           O-1
HETATM    2  N   UNK     0       4.414   0.000   0.000  0.00  0.00           N+1
HETATM    3  N   UNK     0       5.747   0.770   0.000  0.00  0.00           N+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 HMDB0035807 (Nitrous oxide)

COMPND    HMDB0035807
HETATM    1  N1  UNL     1      -1.182   0.010   0.000  1.00  0.00           N  
HETATM    2  N2  UNL     1      -0.068   0.006   0.000  1.00  0.00           N1+
HETATM    3  O1  UNL     1       1.250  -0.016   0.000  1.00  0.00           O1-
CONECT    1    2    2    2
CONECT    2    3
END
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SMILES for HMDB0035807 (Nitrous oxide)

[O-][N+]#N
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INCHI for HMDB0035807 (Nitrous oxide)

InChI=1S/N2O/c1-2-3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Diazyne 1-oxideChEBI
Dinitrogen monoxideChEBI
DistickstoffmonoxidChEBI
e942ChEBI
Factitious airChEBI
Gaz hilarantChEBI
LachgasChEBI
Laughing gasChEBI
N2OChEBI
Nitrogen protoxideChEBI
Nitrogenium oxydulatumChEBI
NNOChEBI
Oxyde nitreuxChEBI
Protoxyde d'azoteChEBI
R-744aChEBI
Stickstoff(I)-oxidChEBI
Dinitrogen oxideKegg
FEMA 2779HMDB
Gas, laughingHMDB
Hyponitrous acid anhydrideHMDB
NitralHMDB
Nitrogen hypoxideHMDB
Nitrogen monoxideHMDB
Nitrogen oxide (N2O)HMDB
Nitrous oxide (JP15/usp)HMDB
Nitrous oxide, compressedHMDB
Nitrous oxide, jan, usanHMDB
Nitrous oxide, refrigerated liquidHMDB
Nitrous-oxideHMDB
Oxide, nitrousHMDB
oxido NitrosoHMDB
Oxidodinitrogen(N--N)HMDB
StickdioxydHMDB
Nitrous oxideChEBI
Chemical FormulaN2O
Average Molecular Weight44.0128
Monoisotopic Molecular Weight44.001062632
IUPAC Namediazooxidane
Traditional Namenitrous oxide
CAS Registry Number10024-97-2
SMILES
[O-][N+]#N
InChI Identifier
InChI=1S/N2O/c1-2-3
InChI KeyGQPLMRYTRLFLPF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as other non-metal nitrides. These are inorganic compounds of nitrogen where nitrogen has a formal oxidation state of -3, and the heaviest atom bonded to it belongs to the class of 'other non-metals'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal organides
Sub ClassOther non-metal nitrides
Direct ParentOther non-metal nitrides
Alternative Parents
Substituents
  • Other non-metal nitride
  • Inorganic nitride
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationEnvironmental roleBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-90.6 °CNot Available
Boiling Point-88.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility8738 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.36Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.021ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area54.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity27.67 m³·mol⁻¹ChemAxon
Polarizability2.54 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]+110.48430932474
DeepCCS[M-H]-108.69230932474
DeepCCS[M-2H]-144.01130932474
DeepCCS[M+Na]+117.83730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Nitrous oxide[O-][N+]#N1407.0Standard polar33892256
Nitrous oxide[O-][N+]#N429.3Standard non polar33892256
Nitrous oxide[O-][N+]#N465.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nitrous oxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-eb7b02e9ea0e132b0a582017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nitrous oxide 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 - Nitrous oxide 10V, Positive-QTOFsplash10-0002-9000000000-2eee7435817186856ef72015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrous oxide 20V, Positive-QTOFsplash10-001j-9000000000-d1a5381e3dd214cad7ab2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrous oxide 40V, Positive-QTOFsplash10-000t-9000000000-3ae2e01e3d626729760b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrous oxide 10V, Negative-QTOFsplash10-004l-9000000000-c53ff0d270e0310b33752015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrous oxide 20V, Negative-QTOFsplash10-004i-9000000000-c8b9d8f80d3f41ad7f542015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrous oxide 40V, Negative-QTOFsplash10-002f-9000000000-12c3fe456373daff732e2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrous oxide 10V, Positive-QTOFsplash10-0002-9000000000-f78d84fc2eb278e7bb4d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrous oxide 20V, Positive-QTOFsplash10-0002-9000000000-f78d84fc2eb278e7bb4d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrous oxide 40V, Positive-QTOFsplash10-0002-9000000000-f78d84fc2eb278e7bb4d2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB06690
Phenol Explorer Compound IDNot Available
FooDB IDFDB014561
KNApSAcK IDNot Available
Chemspider ID923
KEGG Compound IDC00887
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNitrous_oxide
METLIN IDNot Available
PubChem Compound948
PDB IDNot Available
ChEBI ID17045
Food Biomarker OntologyNot Available
VMH IDN2O
MarkerDB IDNot Available
Good Scents IDrw1269601
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Landauer B: [Anesthesia for ambulatory patients]. Fortschr Med. 1975 Nov 13;93(32):1573-80. [PubMed:1220997 ]
  2. Niijima K, Seto A, Uehara H, Takenaka I, Kadoya T: [Anesthetic management for an adult patient with secundum atrial septal defect associated with a large left-to-right shunt]. Masui. 2000 Jun;49(6):646-8. [PubMed:10885245 ]
  3. Erhardt W: [Anesthesia procedures in the rabbit]. Tierarztl Prax. 1984;12(3):391-402. [PubMed:6388029 ]
  4. LICHTENSTEIN ME, METHOD H: Edmund Andrews, M.D., a biographical sketch with historical notes concerning nitrousoxide oxygen anesthesia. Q Bull Northwest Univ Med Sch. 1953;27(4):337-52. [PubMed:13112367 ]
  5. Makkes PC, Jonker MJ, Turk T: [Nitrous-oxide sedation indispensable in the dental care of anxious people and the mentally impaired]. Ned Tijdschr Geneeskd. 2006 May 13;150(19):1055-8. [PubMed:16733980 ]
  6. Lanz E, Zimmerschitt W: [Volume and pressure changes due to nitrousoxide diffusion in costumary and in low-pressure cuffs of endotracheal tubes (author's transl)]. Anaesthesist. 1976 Oct;25(10):491-8. [PubMed:984380 ]
  7. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .