Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:14:06 UTC

Update Date

2023-02-21 17:25:09 UTC

HMDB ID

HMDB0036173

Secondary Accession Numbers

HMDB36173

Metabolite Identification

Common Name

2-(3-Phenylpropyl)pyridine

Description

2-(3-Phenylpropyl)pyridine 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. 2-(3-Phenylpropyl)pyridine is a cortex, fresh, and green tasting compound. Based on a literature review a significant number of articles have been published on 2-(3-Phenylpropyl)pyridine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0036173
     RDKit          3D
2-(3-Phenylpropyl)pyridine
 30 31  0  0  0  0  0  0  0  0999 V2000
   -4.7699    0.5388   -1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637   -0.7261   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666   -1.0272   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985   -0.0668    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394   -0.3862    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -0.1571    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890   -0.5268    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -0.3593    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514    0.8363    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    1.0016   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -0.0257   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -1.2030   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122   -1.3509   -0.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169    1.1978    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.5099   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008    0.7313   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580   -1.5099   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -2.0393   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    0.2531    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -1.4428    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -0.8213   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    0.9209   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    0.1247    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -1.5577    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133    1.6378    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    1.9381   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    0.0749   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968   -2.0404   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    1.9723    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430    2.5033   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  4 14  1  0
 14 15  2  0
 15  1  1  0
 13  8  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
M  END


  Mrv0541 02241214382D          

 15 16  0  0  0  0            999 V2000
   -2.8582    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036173

> <DATABASE_NAME>
hmdb

> <SMILES>
C(CC1=CC=CC=C1)CC1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N/c1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14/h1-5,7-8,10,12H,6,9,11H2

> <INCHI_KEY>
JJJPNTQYUJPWGQ-UHFFFAOYSA-N

> <FORMULA>
C14H15N

> <MOLECULAR_WEIGHT>
197.2756

> <EXACT_MASS>
197.120449485

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.24398280808842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-phenylpropyl)pyridine

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.610420707666667

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.591978647098557

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
62.41650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-phenylpropyl)pyridine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036173
     RDKit          3D
2-(3-Phenylpropyl)pyridine
 30 31  0  0  0  0  0  0  0  0999 V2000
   -4.7699    0.5388   -1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637   -0.7261   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666   -1.0272   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985   -0.0668    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394   -0.3862    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -0.1571    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890   -0.5268    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -0.3593    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514    0.8363    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    1.0016   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -0.0257   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -1.2030   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122   -1.3509   -0.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169    1.1978    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.5099   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008    0.7313   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580   -1.5099   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -2.0393   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    0.2531    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -1.4428    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -0.8213   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    0.9209   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    0.1247    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -1.5577    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133    1.6378    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    1.9381   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    0.0749   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968   -2.0404   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    1.9723    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430    2.5033   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  4 14  1  0
 14 15  2  0
 15  1  1  0
 13  8  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.335   0.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -0.769   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.003  -1.539   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.673  -0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.673   0.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.003   1.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.338  -1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.003  -0.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.333  -1.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.668  -0.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.003  -1.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -0.769   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.769   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.003   1.537   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.668   0.769   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   10   14                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0036173
HETATM    1  C1  UNL     1      -4.770   0.539  -1.077  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.264  -0.726  -1.148  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.067  -1.027  -0.495  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.398  -0.067   0.214  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.139  -0.386   0.900  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.081  -0.157   0.009  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.289  -0.527   0.850  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.561  -0.359   0.128  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.251   0.836   0.163  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.449   1.002  -0.514  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.002  -0.026  -1.253  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.280  -1.203  -1.262  1.00  0.00           C  
HETATM   13  N1  UNL     1       3.112  -1.351  -0.596  1.00  0.00           N  
HETATM   14  C13 UNL     1      -2.917   1.198   0.278  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.117   1.510  -0.374  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.701   0.731  -1.597  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.758  -1.510  -1.695  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.701  -2.039  -0.577  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.081   0.253   1.804  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.138  -1.443   1.293  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.082  -0.821  -0.860  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.075   0.921  -0.255  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.235   0.125   1.765  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.143  -1.558   1.208  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.813   1.638   0.744  1.00  0.00           H  
HETATM   26  H11 UNL     1       4.992   1.938  -0.488  1.00  0.00           H  
HETATM   27  H12 UNL     1       5.938   0.075  -1.794  1.00  0.00           H  
HETATM   28  H13 UNL     1       4.697  -2.040  -1.843  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.406   1.972   0.833  1.00  0.00           H  
HETATM   30  H15 UNL     1      -4.543   2.503  -0.335  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4    4   18
CONECT    4    5   14
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9    9   13
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   14   15   15   29
CONECT   15   30
END

HMDB0036173
     RDKit          3D
2-(3-Phenylpropyl)pyridine
 30 31  0  0  0  0  0  0  0  0999 V2000
   -4.7699    0.5388   -1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637   -0.7261   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666   -1.0272   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985   -0.0668    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394   -0.3862    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -0.1571    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890   -0.5268    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -0.3593    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514    0.8363    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    1.0016   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -0.0257   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -1.2030   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122   -1.3509   -0.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169    1.1978    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.5099   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008    0.7313   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580   -1.5099   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -2.0393   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    0.2531    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -1.4428    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -0.8213   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    0.9209   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    0.1247    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -1.5577    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133    1.6378    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    1.9381   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    0.0749   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968   -2.0404   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    1.9723    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430    2.5033   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  4 14  1  0
 14 15  2  0
 15  1  1  0
 13  8  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3-Phenylpropyl)-pyridine	HMDB
alpha-(3-Phenylpropyl)pyridine	HMDB
FEMA 3751	HMDB

Chemical Formula

C₁₄H₁₅N

Average Molecular Weight

197.2756

Monoisotopic Molecular Weight

197.120449485

IUPAC Name

2-(3-phenylpropyl)pyridine

Traditional Name

2-(3-phenylpropyl)pyridine

CAS Registry Number

2110-18-1

SMILES

C(CC1=CC=CC=C1)CC1=NC=CC=C1

InChI Identifier

InChI=1S/C14H15N/c1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14/h1-5,7-8,10,12H,6,9,11H2

InChI Key

JJJPNTQYUJPWGQ-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Benzenoid
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0036173)
Cell membrane (HMDB: HMDB0036173)

Source

Exogenous

Food

Food (HMDB: HMDB0036173)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036173)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036173)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	142.00 to 143.00 °C. @ 1.00 mm Hg	The Good Scents Company Information System
Water Solubility	318.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.590	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.042 g/L	ALOGPS
logP	3.88	ALOGPS
logP	3.61	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	5.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.42 m³·mol⁻¹	ChemAxon
Polarizability	23.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	144.454	31661259
DarkChem	[M-H]-	145.445	31661259
DeepCCS	[M+H]+	142.391	30932474
DeepCCS	[M-H]-	139.995	30932474
DeepCCS	[M-2H]-	174.857	30932474
DeepCCS	[M+Na]+	149.414	30932474
AllCCS	[M+H]+	145.8	32859911
AllCCS	[M+H-H2O]+	141.3	32859911
AllCCS	[M+NH4]+	150.0	32859911
AllCCS	[M+Na]+	151.2	32859911
AllCCS	[M-H]-	150.5	32859911
AllCCS	[M+Na-2H]-	150.6	32859911
AllCCS	[M+HCOO]-	150.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(3-Phenylpropyl)pyridine	C(CC1=CC=CC=C1)CC1=NC=CC=C1	2391.2	Standard polar	33892256
2-(3-Phenylpropyl)pyridine	C(CC1=CC=CC=C1)CC1=NC=CC=C1	1676.9	Standard non polar	33892256
2-(3-Phenylpropyl)pyridine	C(CC1=CC=CC=C1)CC1=NC=CC=C1	1697.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3-Phenylpropyl)pyridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-46c2266502132964dda9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3-Phenylpropyl)pyridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 60V, Positive-QTOF	splash10-05fs-1900000000-8059fa9334cfa45a99f4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 90V, Positive-QTOF	splash10-0a4l-9800000000-af0227383f7423a05d5c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 75V, Positive-QTOF	splash10-0a4l-6900000000-3f92646fcba49e0fea6c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 15V, Positive-QTOF	splash10-0002-0900000000-58ad554c5de6ad1a9d43	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 30V, Positive-QTOF	splash10-0002-0900000000-e423bc08660983817f40	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 60V, Positive-QTOF	splash10-05fs-1900000000-37d850ee2e86b6ee1d78	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 45V, Positive-QTOF	splash10-0002-0900000000-136fcfa2192c6601b1a1	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 10V, Positive-QTOF	splash10-0002-0900000000-7a4f08d32b4bf75d1cee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 20V, Positive-QTOF	splash10-0002-2900000000-14a4c82285b90a1b55ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 40V, Positive-QTOF	splash10-0kbf-9600000000-15115bcaddf04f56cc43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 10V, Negative-QTOF	splash10-0002-0900000000-4743358d132e4e71ce04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 20V, Negative-QTOF	splash10-0002-0900000000-fa9a2d062d9680ebf68f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 40V, Negative-QTOF	splash10-0059-8900000000-7af72c9db7a35b226ef0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 10V, Positive-QTOF	splash10-0002-0900000000-17b7f9fb4c3756ea33ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 20V, Positive-QTOF	splash10-002e-7900000000-5fc2f06041c0021edc6a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 40V, Positive-QTOF	splash10-002f-9400000000-ff0dc56ca7b126f3a1b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 10V, Negative-QTOF	splash10-0002-0900000000-9afa01e6bd85aeea7222	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 20V, Negative-QTOF	splash10-0002-1900000000-f469cb23a3b544ef31d0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 40V, Negative-QTOF	splash10-00kf-9800000000-1c82e3ce6bb4e9bccc67	2021-09-23	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015027

KNApSAcK ID

Not Available

Chemspider ID

404399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

459494

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1023331

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-(3-Phenylpropyl)pyridine (HMDB0036173)

MOL for HMDB0036173 (2-(3-Phenylpropyl)pyridine)

3D MOL for HMDB0036173 (2-(3-Phenylpropyl)pyridine)

3D SDF for HMDB0036173 (2-(3-Phenylpropyl)pyridine)

3D-SDF for HMDB0036173 (2-(3-Phenylpropyl)pyridine)

PDB for HMDB0036173 (2-(3-Phenylpropyl)pyridine)

3D PDB for HMDB0036173 (2-(3-Phenylpropyl)pyridine)

SMILES for HMDB0036173 (2-(3-Phenylpropyl)pyridine)

INCHI for HMDB0036173 (2-(3-Phenylpropyl)pyridine)

Structure for HMDB0036173 (2-(3-Phenylpropyl)pyridine)

3D Structure for HMDB0036173 (2-(3-Phenylpropyl)pyridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra