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Showing metabocard for 3-Pentylpyridine (HMDB0034886)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:49:02 UTC
Update Date2023-02-21 17:24:27 UTC
HMDB IDHMDB0034886
Secondary Accession Numbers
  • HMDB34886
Metabolite Identification
Common Name3-Pentylpyridine
Description3-Pentylpyridine 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-Pentylpyridine has been detected, but not quantified in, sweet oranges (Citrus sinensis). This could make 3-pentylpyridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Pentylpyridine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034886 (3-Pentylpyridine)

  Mrv1652304272018402D          

 11 11  0  0  0  0            999 V2000
   -3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    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   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    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  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for HMDB0034886 (3-Pentylpyridine)

HMDB0034886
     RDKit          3D
3-Pentylpyridine
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.5751   -0.0381    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -0.4183    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.5807    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.6945   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    0.4724   -1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    0.0794   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    1.1097   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621    0.7595    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761   -0.5780    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -1.5253    0.2400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553   -1.2511   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -0.7373    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -0.0356   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    0.9877    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    0.3543    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -1.3687    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -1.4208   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -0.8444    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687    0.9781   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    1.4837    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355    1.4516   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -0.3397   -2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    2.1467   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501    1.5332    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -0.8684    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -2.0441   -0.7010 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
M  END
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3D SDF for HMDB0034886 (3-Pentylpyridine)

  Mrv1652304272018402D          

 11 11  0  0  0  0            999 V2000
   -3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    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   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    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  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034886

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N/c1-2-3-4-6-10-7-5-8-11-9-10/h5,7-9H,2-4,6H2,1H3

> <INCHI_KEY>
WPFPTAWUHHGUDQ-UHFFFAOYSA-N

> <FORMULA>
C10H15N

> <MOLECULAR_WEIGHT>
149.2328

> <EXACT_MASS>
149.120449485

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.415076639872282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-pentylpyridine

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.0472694383333336

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.560169754911643

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
47.34630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-pentylpyridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034886 (3-Pentylpyridine)

HMDB0034886
     RDKit          3D
3-Pentylpyridine
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.5751   -0.0381    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -0.4183    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.5807    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.6945   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    0.4724   -1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    0.0794   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    1.1097   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621    0.7595    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761   -0.5780    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -1.5253    0.2400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553   -1.2511   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -0.7373    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -0.0356   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    0.9877    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    0.3543    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -1.3687    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -1.4208   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -0.8444    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687    0.9781   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    1.4837    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355    1.4516   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -0.3397   -2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    2.1467   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501    1.5332    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -0.8684    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -2.0441   -0.7010 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
M  END
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PDB for HMDB0034886 (3-Pentylpyridine)

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      -6.160  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540  -2.667   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       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   11  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    4                                                       
CONECT    4    3    6                                                       
CONECT    5    7    8                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    5   11                                                       
CONECT    9   10   11                                                       
CONECT   10    6    7    9                                                  
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0034886 (3-Pentylpyridine)

COMPND    HMDB0034886
HETATM    1  C1  UNL     1       3.575  -0.038   0.828  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.269  -0.418   1.451  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.155  -0.581   0.433  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.927   0.695  -0.316  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.194   0.472  -1.317  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.448   0.079  -0.630  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.299   1.110  -0.245  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.462   0.759   0.391  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.776  -0.578   0.640  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.907  -1.525   0.240  1.00  0.00           N  
HETATM   11  C10 UNL     1      -1.755  -1.251  -0.385  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.351  -0.737   1.216  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.556  -0.036  -0.280  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.881   0.988   1.157  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.954   0.354   2.171  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.335  -1.369   2.008  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.326  -1.421  -0.243  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.238  -0.844   1.035  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.869   0.978  -0.819  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.669   1.484   0.392  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.336   1.452  -1.838  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.051  -0.340  -2.026  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.075   2.147  -0.427  1.00  0.00           H  
HETATM   24  H13 UNL     1      -4.150   1.533   0.706  1.00  0.00           H  
HETATM   25  H14 UNL     1      -4.691  -0.868   1.141  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.064  -2.044  -0.701  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    7   11
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   25
CONECT   10   11   11
CONECT   11   26
END
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SMILES for HMDB0034886 (3-Pentylpyridine)

CCCCCC1=CN=CC=C1
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INCHI for HMDB0034886 (3-Pentylpyridine)

InChI=1S/C10H15N/c1-2-3-4-6-10-7-5-8-11-9-10/h5,7-9H,2-4,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Pyridine, 3-pentylHMDB
Chemical FormulaC10H15N
Average Molecular Weight149.2328
Monoisotopic Molecular Weight149.120449485
IUPAC Name3-pentylpyridine
Traditional Name3-pentylpyridine
CAS Registry Number1802-20-6
SMILES
CCCCCC1=CN=CC=C1
InChI Identifier
InChI=1S/C10H15N/c1-2-3-4-6-10-7-5-8-11-9-10/h5,7-9H,2-4,6H2,1H3
InChI KeyWPFPTAWUHHGUDQ-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 Point221.00 to 223.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2246 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.378 (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 IDFDB013462
KNApSAcK IDNot Available
Chemspider ID208131
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound238307
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583631
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.. .