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Showing metabocard for 1-Nitrohexane (HMDB0013812)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-05-18 15:59:03 UTC
Update Date2020-02-26 21:39:05 UTC
HMDB IDHMDB0013812
Secondary Accession Numbers
  • HMDB13812
Metabolite Identification
Common Name1-Nitrohexane
Description1-Nitrohexane belongs to the class of organic compounds known as organic nitro compounds. Organic nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which may be attached to carbon, nitrogen (as in nitramines), or oxygen (as in nitrates), among other elements (in the absence of specification, C-nitro compounds are usually implied). 1-Nitrohexane has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 1-nitrohexane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Nitrohexane.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013812 (1-Nitrohexane)

  Mrv1652304062013012D          

  9  8  0  0  0  0            999 V2000
    1.6501    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  1   3   1
M  END
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3D MOL for HMDB0013812 (1-Nitrohexane)

HMDB0013812
     RDKit          3D
1-Nitrohexane
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.8410   -0.0008   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -0.2211    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -0.4317    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    0.7682    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    0.6201    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726   -0.5613   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944   -0.6528    0.0860 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.6623   -1.6758    0.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    0.3567   -0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766   -0.3019   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    1.0759   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -0.5985   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -1.1244    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    0.6628    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423   -1.2890    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450   -0.6963    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    0.9955   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778    1.6906    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141    0.5155    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064    1.5297    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -0.4912   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -1.5029    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    1.3325   -0.2770 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  9 23  1  0
M  CHG  1   7   1
M  END
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3D SDF for HMDB0013812 (1-Nitrohexane)

  Mrv1652304062013012D          

  9  8  0  0  0  0            999 V2000
    1.6501    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
HMDB0013812

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC[N+](O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/q+1

> <INCHI_KEY>
RPBWECFHDHMPJN-UHFFFAOYSA-N

> <FORMULA>
C6H14NO2

> <MOLECULAR_WEIGHT>
132.1809

> <EXACT_MASS>
132.102453697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
14.938247710112956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexyl(hydroxy)oxoazanium

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-0.2582948571384124

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.454906734340742

> <JCHEM_POLAR_SURFACE_AREA>
40.309999999999995

> <JCHEM_REFRACTIVITY>
35.780699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl(hydroxy)oxoazanium

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0013812 (1-Nitrohexane)

HMDB0013812
     RDKit          3D
1-Nitrohexane
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.8410   -0.0008   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -0.2211    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -0.4317    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    0.7682    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    0.6201    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726   -0.5613   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944   -0.6528    0.0860 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.6623   -1.6758    0.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    0.3567   -0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766   -0.3019   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    1.0759   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -0.5985   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -1.1244    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    0.6628    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423   -1.2890    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450   -0.6963    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    0.9955   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778    1.6906    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141    0.5155    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064    1.5297    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -0.4912   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -1.5029    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    1.3325   -0.2770 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  9 23  1  0
M  CHG  1   7   1
M  END
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PDB for HMDB0013812 (1-Nitrohexane)

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  O   UNK     0       3.080   1.155   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       4.414  -1.155   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       4.414   0.385   0.000  0.00  0.00           N+1
HETATM    4  C   UNK     0       8.415   1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.748   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.082   1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.747   1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.416   0.385   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    8                                                  
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    3    6                                                       
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0013812 (1-Nitrohexane)

COMPND    HMDB0013812
HETATM    1  C1  UNL     1       2.841  -0.001  -0.812  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.530  -0.221   0.631  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.032  -0.432   0.863  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.245   0.768   0.406  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.237   0.620   0.615  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.773  -0.561  -0.146  1.00  0.00           C  
HETATM    7  N1  UNL     1      -3.194  -0.653   0.086  1.00  0.00           N1+
HETATM    8  O1  UNL     1      -3.662  -1.676   0.608  1.00  0.00           O  
HETATM    9  O2  UNL     1      -4.044   0.357  -0.254  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.877  -0.302  -1.062  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.644   1.076  -1.050  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.103  -0.598  -1.407  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.076  -1.124   0.971  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.828   0.663   1.244  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.742  -1.289   0.222  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.845  -0.696   1.910  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.409   0.996  -0.658  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.578   1.691   0.964  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.514   0.516   1.678  1.00  0.00           H  
HETATM   20  H11 UNL     1      -1.706   1.530   0.152  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.538  -0.491  -1.241  1.00  0.00           H  
HETATM   22  H13 UNL     1      -1.270  -1.503   0.186  1.00  0.00           H  
HETATM   23  H14 UNL     1      -3.810   1.333  -0.277  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    8    9
CONECT    9   23
END
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SMILES for HMDB0013812 (1-Nitrohexane)

CCCCCC[N+](O)=O
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INCHI for HMDB0013812 (1-Nitrohexane)

InChI=1S/C6H14NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/q+1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
NitrohexaneHMDB
Chemical FormulaC6H14NO2
Average Molecular Weight132.1809
Monoisotopic Molecular Weight132.102453697
IUPAC Namehexyl(hydroxy)oxoazanium
Traditional Namehexyl(hydroxy)oxoazanium
CAS Registry Number646-14-0
SMILES
CCCCCC[N+](O)=O
InChI Identifier
InChI=1S/C6H14NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/q+1
InChI KeyRPBWECFHDHMPJN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic nitro compounds. Organic nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which may be attached to carbon, nitrogen (as in nitramines), or oxygen (as in nitrates), among other elements (in the absence of specification, C-nitro compounds are usually implied).
KingdomOrganic compounds
Super ClassOrganic 1,3-dipolar compounds
ClassAllyl-type 1,3-dipolar organic compounds
Sub ClassOrganic nitro compounds
Direct ParentOrganic nitro compounds
Alternative Parents
Substituents
  • Organic nitro compound
  • N-organohydroxylamine
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point193 °CNot Available
Water SolubilityNot AvailableNot Available
LogP2.70Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111649
KNApSAcK IDNot Available
Chemspider ID58164016
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID89185
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. Heroux A, Bozinovski DM, Valley MP, Fitzpatrick PF, Orville AM: Crystal structures of intermediates in the nitroalkane oxidase reaction. Biochemistry. 2009 Apr 21;48(15):3407-16. doi: 10.1021/bi8023042. [PubMed:19265437 ]
  2. Bogusz M, Aderjan R: Improved standardization in reversed-phase high-performance liquid chromatography using 1-nitroalkanes as a retention index scale. J Chromatogr. 1988 Jan 1;435(1):43-53. [PubMed:3350897 ]