Showing metabocard for Nitrous oxide (MMDBc0030325)

Pharmaceutical
Xenobiotic
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-18 00:03:33 UTC
Update Date2024-10-06 22:53:38 UTC
Metabolite IDMMDBc0030325
Metabolite Identification
Common NameNitrous oxide
DescriptionNitrous oxide, commonly known as laughing gas, is a chemical compound with the formula N2O. It is an oxide of nitrogen. At room temperature, it is a colorless, non-flammable gas, with a slightly sweet odor and taste. N2O is produced naturally by microorganisms in soil through various types of nitrification and denitrification processes. (Wikipedia ) Nitrous oxide production by Escherichia coli seems to result from the reduction of nitrite (NO2-) by nitrate (NO3-) reductase. (PMID 6347062 )
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9ab71e1a78>


  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 #<Metabolite:0x00007f9ab71e1a78>

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 #<Metabolite:0x00007f9ab71e1a78>


  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>
MMDBc0030325

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007f9ab71e1a78>

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 #<Metabolite:0x00007f9ab71e1a78>

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 #<Metabolite:0x00007f9ab71e1a78>

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 #<Metabolite:0x00007f9ab71e1a78>

[O-][N+]#N
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INCHI for #<Metabolite:0x00007f9ab71e1a78>

InChI=1S/N2O/c1-2-3
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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
Molecular FormulaN2O
Average Mass44.0128
Monoisotopic Mass44.001062632
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