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Showing metabocard for 1-Nitropropane (HMDB0243966)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:10:26 UTC
Update Date2021-09-26 22:51:22 UTC
HMDB IDHMDB0243966
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Nitropropane
Description1-nitropropane belongs to the class of organic compounds known as c-nitro compounds. C-nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon. Based on a literature review a significant number of articles have been published on 1-nitropropane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-nitropropane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Nitropropane 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 HMDB0243966 (1-Nitropropane)


  Mrv1572004191602372D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    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  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  2  0  0  0  0
M  END
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3D MOL for HMDB0243966 (1-Nitropropane)

HMDB0243966
     RDKit          3D
1-Nitropropane
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.3983   -0.0754    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    0.4755   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399   -0.2608   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -0.0927    0.6678 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.7490   -1.0765    1.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    1.1399    1.1594 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1600   -1.1619    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -0.0520    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    0.4197    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.5693   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    0.3592   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    0.0951   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354   -1.3395   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
M  CHG  2   4   1   6  -1
M  END
Download

3D SDF for HMDB0243966 (1-Nitropropane)


  Mrv1572004191602372D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    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  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243966

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3

> <INCHI_KEY>
JSZOAYXJRCEYSX-UHFFFAOYSA-N

> <FORMULA>
C3H7NO2

> <MOLECULAR_WEIGHT>
89.094

> <EXACT_MASS>
89.047678469

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.481635122071946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-nitropropane

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.8988649926666663

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.362457055197675

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
21.860200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-nitropropane

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0243966 (1-Nitropropane)

HMDB0243966
     RDKit          3D
1-Nitropropane
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.3983   -0.0754    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    0.4755   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399   -0.2608   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -0.0927    0.6678 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.7490   -1.0765    1.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    1.1399    1.1594 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1600   -1.1619    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -0.0520    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    0.4197    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.5693   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    0.3592   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    0.0951   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354   -1.3395   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
M  CHG  2   4   1   6  -1
M  END
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PDB for HMDB0243966 (1-Nitropropane)

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   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   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+0
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+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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 HMDB0243966 (1-Nitropropane)

COMPND    HMDB0243966
HETATM    1  C1  UNL     1      -1.398  -0.075   0.414  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.485   0.476  -0.667  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.840  -0.261  -0.620  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.483  -0.093   0.668  1.00  0.00           N1+
HETATM    5  O1  UNL     1       1.749  -1.076   1.394  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.833   1.140   1.159  1.00  0.00           O1-
HETATM    7  H1  UNL     1      -1.160  -1.162   0.586  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.458  -0.052   0.094  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.215   0.420   1.383  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.330   1.569  -0.521  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.960   0.359  -1.662  1.00  0.00           H  
HETATM   12  H6  UNL     1       1.465   0.095  -1.460  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.635  -1.340  -0.769  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5    5    6
END
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SMILES for HMDB0243966 (1-Nitropropane)

CCCN(=O)=O
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INCHI for HMDB0243966 (1-Nitropropane)

InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-NitropropaneChEBI
NitropropaneChEBI
Chemical FormulaC3H7NO2
Average Molecular Weight89.094
Monoisotopic Molecular Weight89.047678469
IUPAC Name1-nitropropane
Traditional Name1-nitropropane
CAS Registry NumberNot Available
SMILES
CCCN(=O)=O
InChI Identifier
InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3
InChI KeyJSZOAYXJRCEYSX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as c-nitro compounds. C-nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.
KingdomOrganic compounds
Super ClassOrganic 1,3-dipolar compounds
ClassAllyl-type 1,3-dipolar organic compounds
Sub ClassOrganic nitro compounds
Direct ParentC-nitro compounds
Alternative Parents
Substituents
  • C-nitro compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • 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
logP0.91ALOGPS
logP0.9ChemAxon
logS-0.86ALOGPS
pKa (Strongest Acidic)9.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.82 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity21.86 m³·mol⁻¹ChemAxon
Polarizability8.48 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]+128.18830932474
DeepCCS[M-H]-125.3930932474
DeepCCS[M-2H]-161.78330932474
DeepCCS[M+Na]+136.25830932474
AllCCS[M+H]+123.232859911
AllCCS[M+H-H2O]+118.832859911
AllCCS[M+NH4]+127.432859911
AllCCS[M+Na]+128.632859911
AllCCS[M-H]-127.232859911
AllCCS[M+Na-2H]-131.932859911
AllCCS[M+HCOO]-137.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-NitropropaneCCCN(=O)=O1237.2Standard polar33892256
1-NitropropaneCCCN(=O)=O700.5Standard non polar33892256
1-NitropropaneCCCN(=O)=O664.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nitropropane GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-205a1e18316ea7cd3c3c2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nitropropane 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 - 1-Nitropropane 10V, Positive-QTOFsplash10-0006-9000000000-c673c7b84b530de8b13a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitropropane 20V, Positive-QTOFsplash10-006x-9000000000-fd8a9eff2923393700e62016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitropropane 40V, Positive-QTOFsplash10-056u-9000000000-cbc736f4765e27c1b58a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitropropane 10V, Negative-QTOFsplash10-00di-9000000000-0e48da94ac19e9fdddf12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitropropane 20V, Negative-QTOFsplash10-00di-9000000000-e6712c89e790cfc87db62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitropropane 40V, Negative-QTOFsplash10-0fkc-9000000000-bf3889e6bc5fa9af29962016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID7615
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Nitropropane
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID76261
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 ]