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Showing metabocard for (Methyl-ONN-azoxy)methyl acetate (HMDB0243653)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 20:54:00 UTC
Update Date2021-09-26 22:50:49 UTC
HMDB IDHMDB0243653
Secondary Accession NumbersNone
Metabolite Identification
Common Name(Methyl-ONN-azoxy)methyl acetate
Description(Methyl-ONN-azoxy)methyl acetate, also known as acetate, methylazoxymethanol or methylazoxymethanol acetic acid, 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 (Methyl-ONN-azoxy)methyl acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). (methyl-onn-azoxy)methyl acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Methyl-ONN-azoxy)methyl acetate 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 HMDB0243653 ((Methyl-ONN-azoxy)methyl acetate)

  Mrv1533004241507372D          

  9  8  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  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
    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
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3D MOL for HMDB0243653 ((Methyl-ONN-azoxy)methyl acetate)

HMDB0243653
     RDKit          3D
(Methyl-ONN-azoxy)methyl acetate
 17 16  0  0  0  0  0  0  0  0999 V2000
    3.4882   -0.0854    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -0.2256   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680   -1.1827   -1.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    0.6266    0.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    0.4918   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -0.7686    0.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   -0.8064    0.2006 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0086    0.3094   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -1.9937    0.5955 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9939    0.5260   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    0.5165    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411   -1.0171    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    1.2904    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    0.5452   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -0.0864   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991    0.8498    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    1.0102   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  5 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  0
M  CHG  2   7   1   9  -1
M  END
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3D SDF for HMDB0243653 ((Methyl-ONN-azoxy)methyl acetate)

  Mrv1533004241507372D          

  9  8  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  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
    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
HMDB0243653

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O3/c1-4(7)9-3-5-6(2)8/h3H2,1-2H3

> <INCHI_KEY>
BELPJCDYWUCHKF-UHFFFAOYSA-N

> <FORMULA>
C4H8N2O3

> <MOLECULAR_WEIGHT>
132.119

> <EXACT_MASS>
132.053492126

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.280004743609211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(acetyloxy)methyl](methyl-oxo-λ⁵-azanylidene)amine

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-2.3738692821384126

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.683508665408116

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.888110819922809

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0682377700164505

> <JCHEM_POLAR_SURFACE_AREA>
64.72999999999999

> <JCHEM_REFRACTIVITY>
28.790500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylazoxymethanol acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0243653 ((Methyl-ONN-azoxy)methyl acetate)

HMDB0243653
     RDKit          3D
(Methyl-ONN-azoxy)methyl acetate
 17 16  0  0  0  0  0  0  0  0999 V2000
    3.4882   -0.0854    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -0.2256   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680   -1.1827   -1.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    0.6266    0.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    0.4918   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -0.7686    0.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   -0.8064    0.2006 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0086    0.3094   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -1.9937    0.5955 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9939    0.5260   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    0.5165    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411   -1.0171    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    1.2904    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    0.5452   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -0.0864   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991    0.8498    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    1.0102   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  5 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  0
M  CHG  2   7   1   9  -1
M  END
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PDB for HMDB0243653 ((Methyl-ONN-azoxy)methyl acetate)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.850   4.001   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+1
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.770   1.334   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0243653 ((Methyl-ONN-azoxy)methyl acetate)

COMPND    HMDB0243653
HETATM    1  C1  UNL     1       3.488  -0.085   0.064  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.084  -0.226  -0.334  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.768  -1.183  -1.084  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.066   0.627   0.059  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.277   0.492  -0.321  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.862  -0.769   0.097  1.00  0.00           N  
HETATM    7  N2  UNL     1      -2.125  -0.806   0.201  1.00  0.00           N1+
HETATM    8  C4  UNL     1      -3.009   0.309  -0.067  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.691  -1.994   0.596  1.00  0.00           O1-
HETATM   10  H1  UNL     1       3.994   0.526  -0.739  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.603   0.516   0.999  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.041  -1.017   0.146  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.846   1.290   0.213  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.417   0.545  -1.425  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.943  -0.086  -0.512  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.299   0.850   0.857  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.578   1.010  -0.833  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   13   14
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   15   16   17
END
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SMILES for HMDB0243653 ((Methyl-ONN-azoxy)methyl acetate)

CC(=O)OCN=[N+](C)[O-]
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INCHI for HMDB0243653 ((Methyl-ONN-azoxy)methyl acetate)

InChI=1S/C4H8N2O3/c1-4(7)9-3-5-6(2)8/h3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(Methyl-ONN-azoxy)methyl acetic acidGenerator
METHYLAZOXYMETHANOL acetic acidHMDB
(Methyl-ONN-azoxy)methanol acetateHMDB
Acetate, methylazoxymethanolHMDB
Chemical FormulaC4H8N2O3
Average Molecular Weight132.119
Monoisotopic Molecular Weight132.053492126
IUPAC Name[(acetyloxy)methyl](methyl-oxo-λ⁵-azanylidene)amine
Traditional Namemethylazoxymethanol acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OCN=[N+](C)[O-]
InChI Identifier
InChI=1S/C4H8N2O3/c1-4(7)9-3-5-6(2)8/h3H2,1-2H3
InChI KeyBELPJCDYWUCHKF-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
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic zwitterion
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
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 ID11118
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11606
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 ]