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Showing metabocard for Nitrosomethane (HMDB0255662)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:28:07 UTC
Update Date2021-09-26 23:10:41 UTC
HMDB IDHMDB0255662
Secondary Accession NumbersNone
Metabolite Identification
Common NameNitrosomethane
Descriptionnitrosomethane belongs to the class of organic compounds known as c-nitroso compounds. These are nitroso compounds with he general formula RN=O, where R is an organic group. Based on a literature review a significant number of articles have been published on nitrosomethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nitrosomethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nitrosomethane 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 HMDB0255662 (Nitrosomethane)


  Mrv0541 05041408412D          

  3  2  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
    1.9520   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
M  END
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3D MOL for HMDB0255662 (Nitrosomethane)

HMDB0255662
     RDKit          3D
Nitrosomethane
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.3994   -0.0044   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -0.2820   -0.3069 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    0.1934    0.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329   -0.3781    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    1.0582   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275   -0.5871   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
M  END
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3D SDF for HMDB0255662 (Nitrosomethane)


  Mrv0541 05041408412D          

  3  2  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
    1.9520   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255662

> <DATABASE_NAME>
hmdb

> <SMILES>
CN=O

> <INCHI_IDENTIFIER>
InChI=1S/CH3NO/c1-2-3/h1H3

> <INCHI_KEY>
IMHRONYAKYWGCC-UHFFFAOYSA-N

> <FORMULA>
CH3NO

> <MOLECULAR_WEIGHT>
45.0406

> <EXACT_MASS>
45.021463723

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
3.880651867714525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitrosomethane

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-0.040894151000000066

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.25143147948691

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2751916344764362

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
9.839599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methazon

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0255662 (Nitrosomethane)

HMDB0255662
     RDKit          3D
Nitrosomethane
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.3994   -0.0044   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -0.2820   -0.3069 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    0.1934    0.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329   -0.3781    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    1.0582   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275   -0.5871   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
M  END
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PDB for HMDB0255662 (Nitrosomethane)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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 HMDB0255662 (Nitrosomethane)

COMPND    HMDB0255662
HETATM    1  C1  UNL     1      -0.399  -0.004  -0.013  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.949  -0.282  -0.307  1.00  0.00           N  
HETATM    3  O1  UNL     1       1.903   0.193   0.194  1.00  0.00           O  
HETATM    4  H1  UNL     1      -0.733  -0.378   0.991  1.00  0.00           H  
HETATM    5  H2  UNL     1      -0.692   1.058  -0.122  1.00  0.00           H  
HETATM    6  H3  UNL     1      -1.028  -0.587  -0.744  1.00  0.00           H  
CONECT    1    2    4    5    6
CONECT    2    3    3
END
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SMILES for HMDB0255662 (Nitrosomethane)

CN=O
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INCHI for HMDB0255662 (Nitrosomethane)

InChI=1S/CH3NO/c1-2-3/h1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaCH3NO
Average Molecular Weight45.0406
Monoisotopic Molecular Weight45.021463723
IUPAC Namenitrosomethane
Traditional Namemethazon
CAS Registry NumberNot Available
SMILES
CN=O
InChI Identifier
InChI=1S/CH3NO/c1-2-3/h1H3
InChI KeyIMHRONYAKYWGCC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as c-nitroso compounds. These are nitroso compounds with he general formula RN=O, where R is an organic group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic nitroso compounds
Direct ParentC-nitroso compounds
Alternative Parents
Substituents
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • C-nitroso compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP0.06ALOGPS
logP-0.041ChemAxon
logS0.09ALOGPS
pKa (Strongest Acidic)17.25ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.84 m³·mol⁻¹ChemAxon
Polarizability3.88 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]+114.53130932474
DeepCCS[M-H]-112.67830932474
DeepCCS[M-2H]-147.96930932474
DeepCCS[M+Na]+121.9630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NitrosomethaneCN=O871.7Standard polar33892256
NitrosomethaneCN=O317.2Standard non polar33892256
NitrosomethaneCN=O465.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nitrosomethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-9000000000-a42d6575492d0b64ca152021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nitrosomethane 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)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 ID63264
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 ]