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Showing metabocard for Oxyhyponitrite (HMDB0256014)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:15:58 UTC
Update Date2021-09-26 23:11:22 UTC
HMDB IDHMDB0256014
Secondary Accession NumbersNone
Metabolite Identification
Common NameOxyhyponitrite
DescriptionN-nitrohydroxylamine 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'. Based on a literature review very few articles have been published on N-nitrohydroxylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oxyhyponitrite is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oxyhyponitrite 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 HMDB0256014 (Oxyhyponitrite)


  Mrv1652309112118162D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  CHG  2   2   1   4  -1
M  END
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3D MOL for HMDB0256014 (Oxyhyponitrite)

HMDB0256014
     RDKit          3D
Oxyhyponitrite
  7  6  0  0  0  0  0  0  0  0999 V2000
   -1.4688   -0.7806   -0.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    0.0624   -0.0511 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.5963    1.1986    0.3557 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.3465   -0.2145    0.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    0.5869   -0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -0.9829    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    0.1300   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
M  CHG  2   2   1   3  -1
M  END
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3D SDF for HMDB0256014 (Oxyhyponitrite)


  Mrv1652309112118162D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  CHG  2   2   1   4  -1
M  END
> <DATABASE_ID>
HMDB0256014

> <DATABASE_NAME>
hmdb

> <SMILES>
ON[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/H2N2O3/c3-1-2(4)5/h1,3H

> <INCHI_KEY>
BUIMWOLDCCGZKZ-UHFFFAOYSA-N

> <FORMULA>
H2N2O3

> <MOLECULAR_WEIGHT>
78.027

> <EXACT_MASS>
78.006541932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
4.922172779399007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-nitrohydroxylamine

> <JCHEM_LOGP>
-2.1288489378050786

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.521940287181724

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8827033183867146

> <JCHEM_POLAR_SURFACE_AREA>
75.4

> <JCHEM_REFRACTIVITY>
12.7688

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-nitrohydroxylamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256014 (Oxyhyponitrite)

HMDB0256014
     RDKit          3D
Oxyhyponitrite
  7  6  0  0  0  0  0  0  0  0999 V2000
   -1.4688   -0.7806   -0.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    0.0624   -0.0511 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.5963    1.1986    0.3557 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.3465   -0.2145    0.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    0.5869   -0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -0.9829    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    0.1300   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
M  CHG  2   2   1   3  -1
M  END
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PDB for HMDB0256014 (Oxyhyponitrite)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+1
HETATM    3  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    1                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0256014 (Oxyhyponitrite)

COMPND    HMDB0256014
HETATM    1  O1  UNL     1      -1.469  -0.781  -0.817  1.00  0.00           O  
HETATM    2  N1  UNL     1      -0.957   0.062  -0.051  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -1.596   1.199   0.356  1.00  0.00           O1-
HETATM    4  N2  UNL     1       0.346  -0.215   0.390  1.00  0.00           N  
HETATM    5  O3  UNL     1       1.325   0.587  -0.093  1.00  0.00           O  
HETATM    6  H1  UNL     1       0.572  -0.983   1.047  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.779   0.130  -0.832  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    6
CONECT    5    7
END
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SMILES for HMDB0256014 (Oxyhyponitrite)

ON[N+]([O-])=O
Download

INCHI for HMDB0256014 (Oxyhyponitrite)

InChI=1S/H2N2O3/c3-1-2(4)5/h1,3H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Angeli's saltMeSH
Hyponitric acid, disodium saltMeSH
Sodium trioxodinitrateMeSH
Chemical FormulaH2N2O3
Average Molecular Weight78.027
Monoisotopic Molecular Weight78.006541932
IUPAC NameN-nitrohydroxylamine
Traditional NameN-nitrohydroxylamine
CAS Registry NumberNot Available
SMILES
ON[N+]([O-])=O
InChI Identifier
InChI=1S/H2N2O3/c3-1-2(4)5/h1,3H
InChI KeyBUIMWOLDCCGZKZ-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
  • Inorganic salt
Molecular FrameworkNot Available
External DescriptorsNot Available
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
logP-2.1ChemAxon
pKa (Strongest Acidic)12.52ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.4 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity12.77 m³·mol⁻¹ChemAxon
Polarizability4.92 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]+110.94430932474
DeepCCS[M-H]-109.09730932474
DeepCCS[M-2H]-144.54230932474
DeepCCS[M+Na]+118.9230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OxyhyponitriteON[N+]([O-])=O2062.3Standard polar33892256
OxyhyponitriteON[N+]([O-])=O1150.6Standard non polar33892256
OxyhyponitriteON[N+]([O-])=O1017.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Oxyhyponitrite,1TMS,isomer #1C[Si](C)(C)N(O)[N+](=O)[O-]1012.3Semi standard non polar33892256
Oxyhyponitrite,1TMS,isomer #1C[Si](C)(C)N(O)[N+](=O)[O-]961.1Standard non polar33892256
Oxyhyponitrite,1TMS,isomer #1C[Si](C)(C)N(O)[N+](=O)[O-]1487.4Standard polar33892256
Oxyhyponitrite,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(O)[N+](=O)[O-]1248.6Semi standard non polar33892256
Oxyhyponitrite,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(O)[N+](=O)[O-]1131.0Standard non polar33892256
Oxyhyponitrite,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(O)[N+](=O)[O-]1516.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Oxyhyponitrite GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-e2cb551f6540d34293272021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxyhyponitrite GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID4590774
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ]