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Showing metabocard for 1-Nitroheptane (HMDB0013811)

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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 IDHMDB0013811
Secondary Accession Numbers
  • HMDB13811
Metabolite Identification
Common Name1-Nitroheptane
Description1-Nitroheptane 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-Nitroheptane 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-nitroheptane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Nitroheptane.
Structure
Data?1582753145
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013811 (1-Nitroheptane)


  Mrv1652304062013012D          

 10  9  0  0  0  0            999 V2000
    1.6504    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2228    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3662    0.6188    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  9  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
  8 10  1  0  0  0  0
M  CHG  1   3   1
M  END
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3D MOL for HMDB0013811 (1-Nitroheptane)

HMDB0013811
     RDKit          3D
1-Nitroheptane
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.4851    0.1384    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    0.0504   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    0.1813   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343   -0.8481    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -0.7150   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    0.6058    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    0.7541    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -0.2162    0.9362 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.8769   -0.9662    1.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140   -0.2882    0.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077    0.9852    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5790    0.3702    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987   -0.8157    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781    0.9066   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172   -0.8688   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964    1.2033   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253    0.0734   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   -0.7430    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833   -1.8867   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356   -0.7987   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -1.5429    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    0.6526    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    1.4661   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088    0.6140   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548    1.7973    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814   -0.1093   -0.1467 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  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
M  CHG  1   8   1
M  END
Download

3D SDF for HMDB0013811 (1-Nitroheptane)


  Mrv1652304062013012D          

 10  9  0  0  0  0            999 V2000
    1.6504    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2228    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3662    0.6188    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  9  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
  8 10  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
HMDB0013811

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16NO2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/q+1

> <INCHI_KEY>
FVLWFQZJXWIROM-UHFFFAOYSA-N

> <FORMULA>
C7H16NO2

> <MOLECULAR_WEIGHT>
146.2074

> <EXACT_MASS>
146.118103761

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.008621795526288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptyl(hydroxy)oxoazanium

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.18627380786158754

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.454846175826134

> <JCHEM_POLAR_SURFACE_AREA>
40.309999999999995

> <JCHEM_REFRACTIVITY>
40.381699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptyl(hydroxy)oxoazanium

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0013811 (1-Nitroheptane)

HMDB0013811
     RDKit          3D
1-Nitroheptane
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.4851    0.1384    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    0.0504   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    0.1813   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343   -0.8481    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -0.7150   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    0.6058    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    0.7541    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -0.2162    0.9362 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.8769   -0.9662    1.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140   -0.2882    0.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077    0.9852    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5790    0.3702    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987   -0.8157    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781    0.9066   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172   -0.8688   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964    1.2033   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253    0.0734   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   -0.7430    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833   -1.8867   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356   -0.7987   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -1.5429    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    0.6526    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    1.4661   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088    0.6140   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548    1.7973    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814   -0.1093   -0.1467 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  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
M  CHG  1   8   1
M  END
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PDB for HMDB0013811 (1-Nitroheptane)

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       3.081   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       9.749   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.415   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.083   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.082   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.417   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.748   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.750   1.155   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    9                                                  
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    3    7                                                       
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0013811 (1-Nitroheptane)

COMPND    HMDB0013811
HETATM    1  C1  UNL     1      -3.485   0.138   0.887  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.013   0.050  -0.520  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.528   0.181  -0.689  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.734  -0.848   0.018  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.771  -0.715  -0.167  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.251   0.606   0.353  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.716   0.754   0.184  1.00  0.00           C  
HETATM    8  N1  UNL     1       3.437  -0.216   0.936  1.00  0.00           N1+
HETATM    9  O1  UNL     1       2.877  -0.966   1.731  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.814  -0.288   0.775  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.008   0.985   1.431  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.579   0.370   0.866  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.399  -0.816   1.449  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.478   0.907  -1.085  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.417  -0.869  -0.982  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.196   1.203  -0.425  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.325   0.073  -1.791  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.893  -0.743   1.132  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.983  -1.887  -0.217  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.036  -0.799  -1.253  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.212  -1.543   0.400  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.926   0.653   1.421  1.00  0.00           H  
HETATM   23  H13 UNL     1       0.754   1.466  -0.147  1.00  0.00           H  
HETATM   24  H14 UNL     1       3.009   0.614  -0.894  1.00  0.00           H  
HETATM   25  H15 UNL     1       3.055   1.797   0.408  1.00  0.00           H  
HETATM   26  H16 UNL     1       5.181  -0.109  -0.147  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9    9   10
CONECT   10   26
END
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SMILES for HMDB0013811 (1-Nitroheptane)

CCCCCCC[N+](O)=O
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INCHI for HMDB0013811 (1-Nitroheptane)

InChI=1S/C7H16NO2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/q+1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H16NO2
Average Molecular Weight146.2074
Monoisotopic Molecular Weight146.118103761
IUPAC Nameheptyl(hydroxy)oxoazanium
Traditional Nameheptyl(hydroxy)oxoazanium
CAS Registry Number693-39-0
SMILES
CCCCCCC[N+](O)=O
InChI Identifier
InChI=1S/C7H16NO2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/q+1
InChI KeyFVLWFQZJXWIROM-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 Point194 °CNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.34 g/LALOGPS
logP0.5ALOGPS
logP0.19ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area40.31 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.38 m³·mol⁻¹ChemAxon
Polarizability17.01 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]+135.05630932474
DeepCCS[M-H]-132.24630932474
DeepCCS[M-2H]-169.10230932474
DeepCCS[M+Na]+143.79630932474
AllCCS[M+H]+134.332859911
AllCCS[M+H-H2O]+130.232859911
AllCCS[M+NH4]+138.032859911
AllCCS[M+Na]+139.132859911
AllCCS[M-H]-136.732859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-141.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.96 minutes32390414
Predicted by Siyang on May 30, 202213.9734 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.04 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1796.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid434.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid164.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid272.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid333.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid605.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid547.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)124.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1208.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid383.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1315.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid395.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid371.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate491.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA445.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water45.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-NitroheptaneCCCCCCC[N+](O)=O2107.4Standard polar33892256
1-NitroheptaneCCCCCCC[N+](O)=O1186.4Standard non polar33892256
1-NitroheptaneCCCCCCC[N+](O)=O1240.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nitroheptane GC-MS (Non-derivatized) - 70eV, Positivesplash10-07gu-9000000000-10c96ea730b21028f8982017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nitroheptane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nitroheptane 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-Nitroheptane 10V, Positive-QTOFsplash10-0002-3900000000-e739c29477380a9227692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitroheptane 20V, Positive-QTOFsplash10-000t-9400000000-34a41e42ea8cdc94c9cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitroheptane 40V, Positive-QTOFsplash10-052o-9000000000-7fd2b60ff54c888380d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitroheptane 10V, Negative-QTOFsplash10-004j-1900000000-7c360f55744b510f4fd72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitroheptane 20V, Negative-QTOFsplash10-004j-5900000000-45142ce691faeccc70652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitroheptane 40V, Negative-QTOFsplash10-06vl-9400000000-8bb91cfdacfa250f8da82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitroheptane 10V, Positive-QTOFsplash10-004j-9400000000-9ea67f95245dbf39b5fd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitroheptane 20V, Positive-QTOFsplash10-0a4l-9000000000-9de0fad25f4040ac5db72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitroheptane 40V, Positive-QTOFsplash10-052f-9000000000-8433722ca2419df1a6fc2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal
    • Zhang, S., Liu, L...
    • "nitro compound."...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
Associated Disorders and Diseases
Disease References
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Ulcerative colitis
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111648
KNApSAcK IDNot Available
Chemspider ID58164015
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID89173
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. Nakashita Y, Hesse M: Conversion of nitroheptane to dihydrojasmone. Planta Med. 1985 Aug;51(4):349-50. [PubMed:17340535 ]
  2. Burns DA, Sarkany I: Management of stasis ulcers by pinch graft. Br J Dermatol. 1976 Jul;95 Suppl 14:82. [PubMed:776204 ]