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Showing metabocard for Dimethylnitramine (HMDB0251404)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:45:48 UTC
Update Date2021-09-26 23:03:23 UTC
HMDB IDHMDB0251404
Secondary Accession NumbersNone
Metabolite Identification
Common NameDimethylnitramine
DescriptionDIMETHYLNITRAMINE, also known as N-nitrodimethylamine, belongs to the class of organic compounds known as nitramines. These are organyl derivatives of nitramide with the general formula RNHO2 (R = organyl group). Based on a literature review a significant number of articles have been published on DIMETHYLNITRAMINE. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimethylnitramine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimethylnitramine 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 HMDB0251404 (Dimethylnitramine)


  Mrv1652309112110462D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    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  3  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  CHG  2   4   1   6  -1
M  END
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3D MOL for HMDB0251404 (Dimethylnitramine)

HMDB0251404
     RDKit          3D
Dimethylnitramine
 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.4422    1.3169    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523    0.0027   -0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   -1.1147    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -0.2417   -0.1580 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.0611    0.0878   -1.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -0.8250    0.8043 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6435    1.5477    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834    2.0848   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049    1.2831   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -0.8427   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -1.9893   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   -1.3095    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
M  CHG  2   4   1   6  -1
M  END
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3D SDF for HMDB0251404 (Dimethylnitramine)


  Mrv1652309112110462D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    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  3  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  CHG  2   4   1   6  -1
M  END
> <DATABASE_ID>
HMDB0251404

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N2O2/c1-3(2)4(5)6/h1-2H3

> <INCHI_KEY>
XRWKADIRZXTTLH-UHFFFAOYSA-N

> <FORMULA>
C2H6N2O2

> <MOLECULAR_WEIGHT>
90.082

> <EXACT_MASS>
90.042927441

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.8820307792684865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyl(nitro)amine

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-1.6783150791384114

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
46.379999999999995

> <JCHEM_REFRACTIVITY>
20.797600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylnitramine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0251404 (Dimethylnitramine)

HMDB0251404
     RDKit          3D
Dimethylnitramine
 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.4422    1.3169    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523    0.0027   -0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   -1.1147    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -0.2417   -0.1580 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.0611    0.0878   -1.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -0.8250    0.8043 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6435    1.5477    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834    2.0848   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049    1.2831   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -0.8427   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -1.9893   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   -1.3095    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
M  CHG  2   4   1   6  -1
M  END
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PDB for HMDB0251404 (Dimethylnitramine)

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  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+1
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0251404 (Dimethylnitramine)

COMPND    HMDB0251404
HETATM    1  C1  UNL     1      -0.442   1.317   0.021  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.152   0.003  -0.019  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.752  -1.115   0.096  1.00  0.00           C  
HETATM    4  N2  UNL     1       1.511  -0.242  -0.158  1.00  0.00           N1+
HETATM    5  O1  UNL     1       2.061   0.088  -1.226  1.00  0.00           O  
HETATM    6  O2  UNL     1       2.298  -0.825   0.804  1.00  0.00           O1-
HETATM    7  H1  UNL     1      -0.644   1.548   1.090  1.00  0.00           H  
HETATM    8  H2  UNL     1       0.183   2.085  -0.474  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.405   1.283  -0.540  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.720  -0.843  -0.416  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.285  -1.989  -0.365  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.959  -1.310   1.188  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4
CONECT    3   10   11   12
CONECT    4    5    5    6
END
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SMILES for HMDB0251404 (Dimethylnitramine)

CN(C)[N+]([O-])=O
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INCHI for HMDB0251404 (Dimethylnitramine)

InChI=1S/C2H6N2O2/c1-3(2)4(5)6/h1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-NitrodimethylamineMeSH
Chemical FormulaC2H6N2O2
Average Molecular Weight90.082
Monoisotopic Molecular Weight90.042927441
IUPAC Namedimethyl(nitro)amine
Traditional Namedimethylnitramine
CAS Registry NumberNot Available
SMILES
CN(C)[N+]([O-])=O
InChI Identifier
InChI=1S/C2H6N2O2/c1-3(2)4(5)6/h1-2H3
InChI KeyXRWKADIRZXTTLH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitramines. These are organyl derivatives of nitramide with the general formula RNHO2 (R = organyl group).
KingdomOrganic compounds
Super ClassOrganic 1,3-dipolar compounds
ClassAllyl-type 1,3-dipolar organic compounds
Sub ClassOrganic nitro compounds
Direct ParentNitramines
Alternative Parents
Substituents
  • Nitramine
  • 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
logP0.2ALOGPS
logP-1.7ChemAxon
logS-0.24ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.8 m³·mol⁻¹ChemAxon
Polarizability7.88 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]+117.95130932474
DeepCCS[M-H]-116.06730932474
DeepCCS[M-2H]-152.25730932474
DeepCCS[M+Na]+126.66530932474
AllCCS[M+H]+126.632859911
AllCCS[M+H-H2O]+122.332859911
AllCCS[M+NH4]+130.532859911
AllCCS[M+Na]+131.632859911
AllCCS[M-H]-123.932859911
AllCCS[M+Na-2H]-128.732859911
AllCCS[M+HCOO]-134.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DimethylnitramineCN(C)[N+]([O-])=O1486.9Standard polar33892256
DimethylnitramineCN(C)[N+]([O-])=O732.8Standard non polar33892256
DimethylnitramineCN(C)[N+]([O-])=O827.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dimethylnitramine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-fd4ebf1c37d1d72d97522021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethylnitramine 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 NMR1H NMR Spectrum (1D, 400 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 NMR13C NMR Spectrum (1D, 500 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, 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 NMR13C NMR Spectrum (1D, 800 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, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 ID18955
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20120
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 ]