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Showing metabocard for 3-Butylpyridine (HMDB0032934)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:45 UTC
Update Date2023-02-21 17:22:49 UTC
HMDB IDHMDB0032934
Secondary Accession Numbers
  • HMDB32934
Metabolite Identification
Common Name3-Butylpyridine
Description3-Butylpyridine belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 3-Butylpyridine has been detected, but not quantified in, several different foods, such as herbal tea, green tea, black tea, teas (Camellia sinensis), and sweet oranges (Citrus sinensis). This could make 3-butylpyridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Butylpyridine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032934 (3-Butylpyridine)

  Mrv1652304272018162D          

 10 10  0  0  0  0            999 V2000
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0032934 (3-Butylpyridine)

HMDB0032934
     RDKit          3D
3-Butylpyridine
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.3766    0.4668   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -0.4564   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139    0.0619   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118   -0.7916    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521   -0.2534    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483   -0.6818   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -0.1620   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619    0.7902    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    1.1937    1.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336    0.6991    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    0.2214   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    0.4002   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    1.4950   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261   -1.5033   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -0.3242    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    0.0159   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    1.1040   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -1.8441    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -0.7376    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -1.4353   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147   -0.5052   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639    1.2098    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    1.0372    1.9833 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  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
  6 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
M  END
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3D SDF for HMDB0032934 (3-Butylpyridine)

  Mrv1652304272018162D          

 10 10  0  0  0  0            999 V2000
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032934

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3

> <INCHI_KEY>
QSNMFWFDOFQASV-UHFFFAOYSA-N

> <FORMULA>
C9H13N

> <MOLECULAR_WEIGHT>
135.2062

> <EXACT_MASS>
135.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.32522410042781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-butylpyridine

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.602700773333334

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.560211592011622

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
42.7453

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridine, 3-butyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032934 (3-Butylpyridine)

HMDB0032934
     RDKit          3D
3-Butylpyridine
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.3766    0.4668   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -0.4564   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139    0.0619   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118   -0.7916    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521   -0.2534    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483   -0.6818   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -0.1620   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619    0.7902    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    1.1937    1.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336    0.6991    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    0.2214   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    0.4002   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    1.4950   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261   -1.5033   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -0.3242    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    0.0159   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    1.1040   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -1.8441    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -0.7376    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -1.4353   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147   -0.5052   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639    1.2098    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    1.0372    1.9833 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  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
  6 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
M  END
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PDB for HMDB0032934 (3-Butylpyridine)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.770   1.334   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    5                                                       
CONECT    4    6    7                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    4   10                                                       
CONECT    8    9   10                                                       
CONECT    9    5    6    8                                                  
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0032934 (3-Butylpyridine)

COMPND    HMDB0032934
HETATM    1  C1  UNL     1       3.377   0.467  -1.248  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.530  -0.456  -0.367  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.114   0.062  -0.423  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.212  -0.792   0.419  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.152  -0.253   0.336  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.048  -0.682  -0.644  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.325  -0.162  -0.702  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.762   0.790   0.195  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.881   1.194   1.138  1.00  0.00           N  
HETATM   10  C9  UNL     1      -1.634   0.699   1.210  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.442   0.221  -1.161  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.999   0.400  -2.288  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.227   1.495  -0.818  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.626  -1.503  -0.694  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.879  -0.324   0.687  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.790   0.016  -1.474  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.139   1.104  -0.027  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.274  -1.844   0.104  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.582  -0.738   1.471  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.682  -1.435  -1.343  1.00  0.00           H  
HETATM   21  H11 UNL     1      -4.015  -0.505  -1.472  1.00  0.00           H  
HETATM   22  H12 UNL     1      -4.764   1.210   0.163  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.928   1.037   1.983  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    6   10
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   10
CONECT   10   23
END
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SMILES for HMDB0032934 (3-Butylpyridine)

CCCCC1=CN=CC=C1
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INCHI for HMDB0032934 (3-Butylpyridine)

InChI=1S/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-(3-Pyridyl)butaneHMDB
3-Butyl-pyridineHMDB
3-N-ButylpyridineHMDB
Fusarin?HMDB
Fusarinin?HMDB
MycobacidinHMDB
Chemical FormulaC9H13N
Average Molecular Weight135.2062
Monoisotopic Molecular Weight135.104799421
IUPAC Name3-butylpyridine
Traditional Namepyridine, 3-butyl-
CAS Registry Number539-32-2
SMILES
CCCCC1=CN=CC=C1
InChI Identifier
InChI=1S/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3
InChI KeyQSNMFWFDOFQASV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point80.00 to 81.00 °C. @ 8.00 mm HgThe Good Scents Company Information System
Water Solubility6761 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.868 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010919
KNApSAcK IDNot Available
Chemspider ID10414
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10874
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1056801
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .