Showing metabocard for Hydroxylamine (MMDBc0030373)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:05:43 UTC
Update Date2024-04-30 19:46:09 UTC
Metabolite IDMMDBc0030373
Metabolite Identification
Common NameHydroxylamine
DescriptionHydroxylamine is a reactive chemical with formula NH2OH. It can be considered a hybrid of ammonia and water due to parallels it shares with each. At room temperature pure NH2OH is ordinarily a white, unstable crystalline, hygroscopic compound; however it is almost always encountered as an aqueous solution. It is a colorless inorganic compound used in organic synthesis and as a reducing agent, due to its ability to donate nitric oxide. Hydroxylamine may explode on heating. It is an irritant to the respiratory tract, skin, eyes, and other mucous membranes. It may be absorbed through the skin, is harmful if swallowed, and is a possible mutagen. NH2OH is an intermediate in the biological nitrification. The oxidation of NH3 is mediated by HAO (hydroxylamine oxidoreductase).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fa5084ba9b0>


  Mrv0541 02231219422D          

  2  1  0  0  0  0            999 V2000
   18.9773   -6.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2629   -6.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fa5084ba9b0>

HMDB0003338
     RDKit          3D
Hydroxylamine
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.4010    0.0222   -0.2089 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822   -0.2626    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321   -0.7780   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    0.9022    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    0.1161   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
M  END
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3D SDF for #<Metabolite:0x00007fa5084ba9b0>


  Mrv0541 02231219422D          

  2  1  0  0  0  0            999 V2000
   18.9773   -6.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2629   -6.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030373

> <DATABASE_NAME>
MIME

> <SMILES>
NO

> <INCHI_IDENTIFIER>
InChI=1S/H3NO/c1-2/h2H,1H2

> <INCHI_KEY>
AVXURJPOCDRRFD-UHFFFAOYSA-N

> <FORMULA>
H3NO

> <MOLECULAR_WEIGHT>
33.0299

> <EXACT_MASS>
33.021463723

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
2.7762143657830944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydroxylamine

> <JCHEM_LOGP>
-0.7404963796666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.646080927540282

> <JCHEM_PKA_STRONGEST_BASIC>
3.9363259098959786

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
7.848700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hydroxylamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fa5084ba9b0>

HMDB0003338
     RDKit          3D
Hydroxylamine
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.4010    0.0222   -0.2089 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822   -0.2626    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321   -0.7780   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    0.9022    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    0.1161   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
M  END
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PDB for #<Metabolite:0x00007fa5084ba9b0>

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      35.424 -11.582   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      34.091 -12.352   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
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3D PDB for #<Metabolite:0x00007fa5084ba9b0>

COMPND    HMDB0003338
HETATM    1  N1  UNL     1      -0.401   0.022  -0.209  1.00  0.00           N  
HETATM    2  O1  UNL     1       0.782  -0.263   0.360  1.00  0.00           O  
HETATM    3  H1  UNL     1      -1.032  -0.778  -0.042  1.00  0.00           H  
HETATM    4  H2  UNL     1      -0.832   0.902   0.110  1.00  0.00           H  
HETATM    5  H3  UNL     1       1.483   0.116  -0.219  1.00  0.00           H  
CONECT    1    2    3    4
CONECT    2    5
END
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SMILES for #<Metabolite:0x00007fa5084ba9b0>

NO
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INCHI for #<Metabolite:0x00007fa5084ba9b0>

InChI=1S/H3NO/c1-2/h2H,1H2
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Synonyms
ValueSource
[NH2OH]ChEBI
H2NHOChEBI
HYDROXYAMINEChEBI
HydroxylaminChEBI
OxyammoniaChEBI
NH2OHKegg
Hydroxylamine hydrochlorideMeSH
Hydroxylammonium chlorideMeSH
(1) HydroxylamineHMDB
DihydridohydroxidonitrogenHMDB
Hydroxyamine hydrochlorideHMDB
Hydroxylamine chlorideHMDB
Hydroxylamine-1-hydrochlorideHMDB
NitroxideHMDB
OxammoniumHMDB
Oxammonium hydrochlorideHMDB
Chloride, hydroxylammoniumMeSH, HMDB
Hydrochloride, hydroxylamineMeSH, HMDB
Molecular FormulaH3NO
Average Mass33.0299
Monoisotopic Mass33.021463723
IUPAC Namehydroxylamine
Traditional Namehydroxylamine
CAS Registry Number7803-49-8
SMILES
NO
InChI Identifier
InChI=1S/H3NO/c1-2/h2H,1H2
InChI KeyAVXURJPOCDRRFD-UHFFFAOYSA-N