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Showing metabocard for Tetranitromethane (HMDB0258923)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:45:47 UTC
Update Date2022-11-23 22:29:20 UTC
HMDB IDHMDB0258923
Secondary Accession NumbersNone
Metabolite Identification
Common NameTetranitromethane
Descriptiontetranitromethane belongs to the class of organic compounds known as ortho amides. These are hypothetical Compounds having the general structure RC(NH2)3, and N-substituted derivatives thereof. Based on a literature review very few articles have been published on tetranitromethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetranitromethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tetranitromethane 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 HMDB0258923 (Tetranitromethane)


  Mrv1572004191601152D          

 13 12  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
    0.5230   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 N   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
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 O   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
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  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  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  2  0  0  0  0
  8  3  2  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 13  5  2  0  0  0  0
M  END
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3D MOL for HMDB0258923 (Tetranitromethane)

HMDB0258923
     RDKit          3D
TETRANITROMETHANE
 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.8732   -0.5025   -2.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -0.8343   -1.1374 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.6325   -1.9957   -1.1786 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0050    0.0250    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749    1.1659   -0.1866 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.8144    1.4145    0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    2.0369   -1.2373 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4343   -0.7670    1.1536 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.4053   -0.3680    1.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -1.9265    1.5396 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3821    0.4358    0.1524 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.2565    0.0474   -0.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045    1.2686    1.1665 O   0  0  0  0  0  1  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
M  CHG  8   2   1   3  -1   5   1   7  -1   8   1  10  -1  11   1  13  -1
M  END
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3D SDF for HMDB0258923 (Tetranitromethane)


  Mrv1572004191601152D          

 13 12  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
    0.5230   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 N   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
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 O   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
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  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  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  2  0  0  0  0
  8  3  2  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 13  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258923

> <DATABASE_NAME>
hmdb

> <SMILES>
O=N(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CN4O8/c6-2(7)1(3(8)9,4(10)11)5(12)13

> <INCHI_KEY>
NYTOUQBROMCLBJ-UHFFFAOYSA-N

> <FORMULA>
CN4O8

> <MOLECULAR_WEIGHT>
196.031

> <EXACT_MASS>
195.971612976

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.877805599506686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetranitromethane

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
0.8945340949999996

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
183.27999999999997

> <JCHEM_REFRACTIVITY>
29.8674

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetranitromethane

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258923 (Tetranitromethane)

HMDB0258923
     RDKit          3D
TETRANITROMETHANE
 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.8732   -0.5025   -2.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -0.8343   -1.1374 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.6325   -1.9957   -1.1786 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0050    0.0250    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749    1.1659   -0.1866 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.8144    1.4145    0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    2.0369   -1.2373 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4343   -0.7670    1.1536 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.4053   -0.3680    1.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -1.9265    1.5396 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3821    0.4358    0.1524 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.2565    0.0474   -0.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045    1.2686    1.1665 O   0  0  0  0  0  1  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
M  CHG  8   2   1   3  -1   5   1   7  -1   8   1  10  -1  11   1  13  -1
M  END
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PDB for HMDB0258923 (Tetranitromethane)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.976  -2.104   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       3.644  -0.564   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       3.080  -2.667   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       0.976  -3.644   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.357  -1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.644   0.976   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.977  -1.334   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.620  -2.667   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.310  -4.001   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6    7                                                  
CONECT    3    1    8    9                                                  
CONECT    4    1   10   11                                                  
CONECT    5    1   12   13                                                  
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    4                                                            
CONECT   12    5                                                            
CONECT   13    5                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0258923 (Tetranitromethane)

COMPND    HMDB0258923
HETATM    1  O1  UNL     1      -0.873  -0.502  -2.059  1.00  0.00           O  
HETATM    2  N1  UNL     1      -0.111  -0.834  -1.137  1.00  0.00           N1+
HETATM    3  O2  UNL     1       0.633  -1.996  -1.179  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -0.005   0.025   0.009  1.00  0.00           C  
HETATM    5  N2  UNL     1      -0.875   1.166  -0.187  1.00  0.00           N1+
HETATM    6  O3  UNL     1      -1.814   1.415   0.617  1.00  0.00           O  
HETATM    7  O4  UNL     1      -0.740   2.037  -1.237  1.00  0.00           O1-
HETATM    8  N3  UNL     1      -0.434  -0.767   1.154  1.00  0.00           N1+
HETATM    9  O5  UNL     1      -1.405  -0.368   1.806  1.00  0.00           O  
HETATM   10  O6  UNL     1       0.183  -1.927   1.540  1.00  0.00           O1-
HETATM   11  N4  UNL     1       1.382   0.436   0.152  1.00  0.00           N1+
HETATM   12  O7  UNL     1       2.256   0.047  -0.645  1.00  0.00           O  
HETATM   13  O8  UNL     1       1.805   1.269   1.166  1.00  0.00           O1-
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    8   11
CONECT    5    6    6    7
CONECT    8    9    9   10
CONECT   11   12   12   13
END
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SMILES for HMDB0258923 (Tetranitromethane)

O=N(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O
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INCHI for HMDB0258923 (Tetranitromethane)

InChI=1S/CN4O8/c6-2(7)1(3(8)9,4(10)11)5(12)13
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaCN4O8
Average Molecular Weight196.031
Monoisotopic Molecular Weight195.971612976
IUPAC Nametetranitromethane
Traditional Nametetranitromethane
CAS Registry NumberNot Available
SMILES
O=N(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O
InChI Identifier
InChI=1S/CN4O8/c6-2(7)1(3(8)9,4(10)11)5(12)13
InChI KeyNYTOUQBROMCLBJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ortho amides. These are hypothetical Compounds having the general structure RC(NH2)3, and N-substituted derivatives thereof.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrtho amides
Direct ParentOrtho amides
Alternative Parents
Substituents
  • Organic nitro compound
  • Ortho amide
  • C-nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP2.71ALOGPS
logP0.89ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area183.28 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity29.87 m³·mol⁻¹ChemAxon
Polarizability10.88 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]+127.00930932474
DeepCCS[M-H]-124.61330932474
DeepCCS[M-2H]-158.99730932474
DeepCCS[M+Na]+133.47230932474
AllCCS[M+H]+133.832859911
AllCCS[M+H-H2O]+130.132859911
AllCCS[M+NH4]+137.232859911
AllCCS[M+Na]+138.232859911
AllCCS[M-H]-114.032859911
AllCCS[M+Na-2H]-114.532859911
AllCCS[M+HCOO]-115.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TETRANITROMETHANEO=N(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O1789.6Standard polar33892256
TETRANITROMETHANEO=N(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O1292.9Standard non polar33892256
TETRANITROMETHANEO=N(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O1214.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tetranitromethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-0900000000-9987bd7a0c3d9a68aca82021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetranitromethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetranitromethane 10V, Positive-QTOFsplash10-0002-0900000000-2f7808df4fe27a26b1c32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetranitromethane 20V, Positive-QTOFsplash10-000b-0900000000-7a43eb1cbffd1bfc45582016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetranitromethane 40V, Positive-QTOFsplash10-00ks-2900000000-bd47d90fb485fab7a8b12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetranitromethane 10V, Negative-QTOFsplash10-0006-0900000000-8236ef0b3a5a82d256742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetranitromethane 20V, Negative-QTOFsplash10-0006-0900000000-e62626e7215ee00964822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetranitromethane 40V, Negative-QTOFsplash10-0006-0900000000-27eaddd2629b70cabce42016-08-03Wishart 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 ID13842838
KEGG Compound IDC19300
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 ]