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Showing metabocard for Azoxymethane (HMDB0248817)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 02:17:12 UTC
Update Date2021-09-26 22:59:18 UTC
HMDB IDHMDB0248817
Secondary Accession NumbersNone
Metabolite Identification
Common NameAzoxymethane
DescriptionAzoxymethane belongs to the class of organic compounds known as azoxy compounds. These are organic compounds sharing a common functional group with the general structure RN=N+(O-)R. Based on a literature review very few articles have been published on Azoxymethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Azoxymethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Azoxymethane 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 HMDB0248817 (Azoxymethane)


  Mrv1533004251504222D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  CHG  2   3   1   5  -1
M  END
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3D MOL for HMDB0248817 (Azoxymethane)

HMDB0248817
     RDKit          3D
Azoxymethane
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.8652    0.1202   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794    0.4433   -0.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -0.3436    0.0763 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.8281    0.2402   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -1.6846    0.3500 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4619    1.0531   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -0.4917    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -0.4269   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -0.3985    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    0.2792   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    1.2093    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  4 10  1  0
  4 11  1  0
M  CHG  2   3   1   5  -1
M  END
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3D SDF for HMDB0248817 (Azoxymethane)


  Mrv1533004251504222D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  CHG  2   3   1   5  -1
M  END
> <DATABASE_ID>
HMDB0248817

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N2O/c1-3-4(2)5/h1-2H3

> <INCHI_KEY>
DGAKHGXRMXWHBX-UHFFFAOYSA-N

> <FORMULA>
C2H6N2O

> <MOLECULAR_WEIGHT>
74.083

> <EXACT_MASS>
74.048012821

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.232220861116301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl(methyl-oxo-λ⁵-azanylidene)amine

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-2.2349936228050797

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327393822587533

> <JCHEM_PKA_STRONGEST_BASIC>
-8.190590749781716

> <JCHEM_POLAR_SURFACE_AREA>
38.43

> <JCHEM_REFRACTIVITY>
18.5372

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azoxymethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0248817 (Azoxymethane)

HMDB0248817
     RDKit          3D
Azoxymethane
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.8652    0.1202   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794    0.4433   -0.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -0.3436    0.0763 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.8281    0.2402   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -1.6846    0.3500 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4619    1.0531   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -0.4917    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -0.4269   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -0.3985    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    0.2792   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    1.2093    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  4 10  1  0
  4 11  1  0
M  CHG  2   3   1   5  -1
M  END
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PDB for HMDB0248817 (Azoxymethane)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+1
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.770   1.334   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0248817 (Azoxymethane)

COMPND    HMDB0248817
HETATM    1  C1  UNL     1      -1.865   0.120  -0.013  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.479   0.443  -0.082  1.00  0.00           N  
HETATM    3  N2  UNL     1       0.483  -0.344   0.076  1.00  0.00           N1+
HETATM    4  C2  UNL     1       1.828   0.240  -0.046  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.353  -1.685   0.350  1.00  0.00           O1-
HETATM    6  H1  UNL     1      -2.462   1.053  -0.021  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.162  -0.492   0.848  1.00  0.00           H  
HETATM    8  H3  UNL     1      -2.154  -0.427  -0.954  1.00  0.00           H  
HETATM    9  H4  UNL     1       2.535  -0.399   0.506  1.00  0.00           H  
HETATM   10  H5  UNL     1       2.132   0.279  -1.114  1.00  0.00           H  
HETATM   11  H6  UNL     1       1.792   1.209   0.449  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    3
CONECT    3    4    5
CONECT    4    9   10   11
END
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SMILES for HMDB0248817 (Azoxymethane)

CN=[N+](C)[O-]
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INCHI for HMDB0248817 (Azoxymethane)

InChI=1S/C2H6N2O/c1-3-4(2)5/h1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC2H6N2O
Average Molecular Weight74.083
Monoisotopic Molecular Weight74.048012821
IUPAC Namemethyl(methyl-oxo-λ⁵-azanylidene)amine
Traditional Nameazoxymethane
CAS Registry NumberNot Available
SMILES
CN=[N+](C)[O-]
InChI Identifier
InChI=1S/C2H6N2O/c1-3-4(2)5/h1-2H3
InChI KeyDGAKHGXRMXWHBX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as azoxy compounds. These are organic compounds sharing a common functional group with the general structure RN=N+(O-)R.
KingdomOrganic compounds
Super ClassOrganic 1,3-dipolar compounds
ClassAllyl-type 1,3-dipolar organic compounds
Sub ClassAzoxy compounds
Direct ParentAzoxy compounds
Alternative Parents
Substituents
  • Azoxy compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
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-0.76ALOGPS
logP-2.2ChemAxon
logS-0.27ALOGPS
pKa (Strongest Acidic)10.33ChemAxon
pKa (Strongest Basic)-8.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.43 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity18.54 m³·mol⁻¹ChemAxon
Polarizability7.23 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]+115.77530932474
DeepCCS[M-H]-113.87930932474
DeepCCS[M-2H]-149.15530932474
DeepCCS[M+Na]+123.61630932474
AllCCS[M+H]+124.432859911
AllCCS[M+H-H2O]+120.032859911
AllCCS[M+NH4]+128.432859911
AllCCS[M+Na]+129.632859911
AllCCS[M-H]-128.632859911
AllCCS[M+Na-2H]-134.332859911
AllCCS[M+HCOO]-140.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AzoxymethaneCN=[N+](C)[O-]1356.5Standard polar33892256
AzoxymethaneCN=[N+](C)[O-]670.4Standard non polar33892256
AzoxymethaneCN=[N+](C)[O-]747.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Azoxymethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-8606b44541d9559d006a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Azoxymethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID21242845
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAzoxymethane
METLIN IDNot Available
PubChem Compound33184
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 ]