Hmdb loader

Showing metabocard for 3-Phenyl-4-propylpyridine (HMDB0302764)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:30:37 UTC
Update Date2021-09-23 20:30:38 UTC
HMDB IDHMDB0302764
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Phenyl-4-propylpyridine
Description3-phenyl-4-propylpyridine is a member of the class of compounds known as phenylpyridines. Phenylpyridines are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. 3-phenyl-4-propylpyridine is practically insoluble (in water) and a very strong basic compound (based on its pKa). 3-phenyl-4-propylpyridine can be found in peppermint, which makes 3-phenyl-4-propylpyridine a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302764 (3-Phenyl-4-propylpyridine)


  Mrv1533007131513432D          

 15 16  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
 10  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302764 (3-Phenyl-4-propylpyridine)

HMDB0302764
     RDKit          3D
3-Phenyl-4-propylpyridine
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.3189    0.5707    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    0.0293    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    0.0470    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   -0.7828    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -1.6562   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -2.4822   -1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -2.4290   -2.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -1.5984   -1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.7401   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258    0.1651   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -0.3553    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    0.4739    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    1.8411    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    2.3765    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    1.5426   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847    0.0015    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363    1.6141    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.6174   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    0.7468    2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917   -0.9814    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192   -0.1971    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222    1.1252    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062   -1.7147    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -3.1456   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -1.5587   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -1.4458    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    0.0356    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    2.4847    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    3.4371   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    1.9790   -0.6863 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  2  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 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9  4  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END
Download

3D SDF for HMDB0302764 (3-Phenyl-4-propylpyridine)


  Mrv1533007131513432D          

 15 16  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
 10  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302764

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CC=NC=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N/c1-2-6-12-9-10-15-11-14(12)13-7-4-3-5-8-13/h3-5,7-11H,2,6H2,1H3

> <INCHI_KEY>
MDEOSZGDWLTQLL-UHFFFAOYSA-N

> <FORMULA>
C14H15N

> <MOLECULAR_WEIGHT>
197.281

> <EXACT_MASS>
197.120449487

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.968501160824538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenyl-4-propylpyridine

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
3.8053574703333326

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.428153622935791

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
63.28050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenyl-4-propylpyridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302764 (3-Phenyl-4-propylpyridine)

HMDB0302764
     RDKit          3D
3-Phenyl-4-propylpyridine
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.3189    0.5707    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    0.0293    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    0.0470    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   -0.7828    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -1.6562   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -2.4822   -1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -2.4290   -2.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -1.5984   -1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.7401   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258    0.1651   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -0.3553    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    0.4739    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    1.8411    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    2.3765    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    1.5426   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847    0.0015    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363    1.6141    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.6174   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    0.7468    2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917   -0.9814    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192   -0.1971    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222    1.1252    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062   -1.7147    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -3.1456   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -1.5587   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -1.4458    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    0.0356    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    2.4847    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    3.4371   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    1.9790   -0.6863 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  2  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 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9  4  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END
Download

PDB for HMDB0302764 (3-Phenyl-4-propylpyridine)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.000  10.780   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    2   12                                                       
CONECT    7    4   13                                                       
CONECT    8    5   13                                                       
CONECT    9   10   12                                                       
CONECT   10    9   15                                                       
CONECT   11   14   15                                                       
CONECT   12    6    9   14                                                  
CONECT   13    7    8   14                                                  
CONECT   14   11   12   13                                                  
CONECT   15   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
Download

3D PDB for HMDB0302764 (3-Phenyl-4-propylpyridine)

COMPND    HMDB0302764
HETATM    1  C1  UNL     1      -3.319   0.571   0.718  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.394   0.029   1.768  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.970   0.047   1.252  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.731  -0.783   0.073  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.752  -1.656  -0.350  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.524  -2.482  -1.440  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.336  -2.429  -2.064  1.00  0.00           N  
HETATM    8  C7  UNL     1       0.638  -1.598  -1.665  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.470  -0.740  -0.573  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.526   0.165  -0.187  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.741  -0.355   0.297  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.775   0.474   0.645  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.630   1.841   0.521  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.454   2.376   0.051  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.416   1.543  -0.299  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.285   0.002   0.639  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.636   1.614   0.942  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.858   0.617  -0.286  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.409   0.747   2.623  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.692  -0.981   2.121  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.319  -0.197   2.123  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.822   1.125   0.946  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.706  -1.715   0.150  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.323  -3.146  -1.749  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.600  -1.559  -2.175  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.839  -1.446   0.389  1.00  0.00           H  
HETATM   27  H12 UNL     1       4.701   0.036   1.015  1.00  0.00           H  
HETATM   28  H13 UNL     1       4.469   2.485   0.805  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.303   3.437  -0.060  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.513   1.979  -0.686  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5    5    9
CONECT    5    6   23
CONECT    6    7    7   24
CONECT    7    8
CONECT    8    9    9   25
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   14   28
CONECT   14   15   15   29
CONECT   15   30
END
Download

SMILES for HMDB0302764 (3-Phenyl-4-propylpyridine)

CCCC1=CC=NC=C1C1=CC=CC=C1
Download

INCHI for HMDB0302764 (3-Phenyl-4-propylpyridine)

InChI=1S/C14H15N/c1-2-6-12-9-10-15-11-14(12)13-7-4-3-5-8-13/h3-5,7-11H,2,6H2,1H3
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC14H15N
Average Molecular Weight197.281
Monoisotopic Molecular Weight197.120449487
IUPAC Name3-phenyl-4-propylpyridine
Traditional Name3-phenyl-4-propylpyridine
CAS Registry NumberNot Available
SMILES
CCCC1=CC=NC=C1C1=CC=CC=C1
InChI Identifier
InChI=1S/C14H15N/c1-2-6-12-9-10-15-11-14(12)13-7-4-3-5-8-13/h3-5,7-11H,2,6H2,1H3
InChI KeyMDEOSZGDWLTQLL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPhenylpyridines
Direct ParentPhenylpyridines
Alternative Parents
Substituents
  • 3-phenylpyridine
  • Benzenoid
  • Monocyclic benzene moiety
  • 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
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.94ALOGPS
logP3.81ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)5.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity63.28 m³·mol⁻¹ChemAxon
Polarizability22.97 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+144.27732859911
AllCCS[M+H-H2O]+139.88932859911
AllCCS[M+Na]+149.54532859911
AllCCS[M+NH4]+148.36632859911
AllCCS[M-H]-150.65932859911
AllCCS[M+Na-2H]-150.85632859911
AllCCS[M+HCOO]-151.17432859911
DeepCCS[M+H]+144.62330932474
DeepCCS[M-H]-142.12230932474
DeepCCS[M-2H]-177.71330932474
DeepCCS[M+Na]+153.25230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl-4-propylpyridine 10V, Positive-QTOFsplash10-0002-0900000000-8e4ad476d819f3a462da2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl-4-propylpyridine 20V, Positive-QTOFsplash10-0002-1900000000-7d5fbe43a38245e00a8e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl-4-propylpyridine 40V, Positive-QTOFsplash10-0006-9800000000-5b9de309e646a694f8392016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl-4-propylpyridine 10V, Negative-QTOFsplash10-0002-0900000000-5aea7489b25d4557757c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl-4-propylpyridine 20V, Negative-QTOFsplash10-0002-0900000000-b8572e1dee1fa47240b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl-4-propylpyridine 40V, Negative-QTOFsplash10-0ge9-2900000000-8f1e03930b806e0936732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl-4-propylpyridine 10V, Positive-QTOFsplash10-0002-0900000000-ba96b989199f09a995b22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl-4-propylpyridine 20V, Positive-QTOFsplash10-0002-0900000000-9b0dc7cd1ca46b9e53762021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl-4-propylpyridine 40V, Positive-QTOFsplash10-004m-3900000000-6b43b5d6a2c4fcd5c3ed2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl-4-propylpyridine 10V, Negative-QTOFsplash10-0002-0900000000-9afa01e6bd85aeea72222021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl-4-propylpyridine 20V, Negative-QTOFsplash10-0005-0900000000-969d828af34ed4af3b032021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl-4-propylpyridine 40V, Negative-QTOFsplash10-0udi-0900000000-d84f4ba07d0a6b4b0de52021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB006150
KNApSAcK IDNot Available
Chemspider ID94466
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available