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Showing metabocard for 3-Heptylpyridine (HMDB0302547)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:36:55 UTC
Update Date2021-09-23 18:36:55 UTC
HMDB IDHMDB0302547
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Heptylpyridine
Description3-heptylpyridine belongs to pyridines and derivatives class of compounds. Those are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 3-heptylpyridine is practically insoluble (in water) and a very strong basic compound (based on its pKa). 3-heptylpyridine can be found in sweet orange, which makes 3-heptylpyridine a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302547 (3-Heptylpyridine)


  Mrv1533007131513382D          

 13 13  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
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3D MOL for HMDB0302547 (3-Heptylpyridine)

HMDB0302547
     RDKit          3D
3-Heptylpyridine
 32 32  0  0  0  0  0  0  0  0999 V2000
   -5.4749    0.6371   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531    0.3353   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723    0.4319   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    0.1384   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774    0.2485    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.0247   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620    0.1172    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449   -0.1402    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -1.3943    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -1.5958    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756   -0.5339   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966    0.6805   -0.2659 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    0.8965    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5935   -0.1328    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3277    1.6057    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3237    0.6315   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -0.7012   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515    1.0789   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506    1.4379    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744   -0.3648    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -0.8782   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5752    0.9325   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -0.4325    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    1.2738    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    0.7116   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -1.0535   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497    1.1601    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210   -0.6223    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -2.2236    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724   -2.5909    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986   -0.6969   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058    1.9041    0.1402 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
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
M  END
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3D SDF for HMDB0302547 (3-Heptylpyridine)


  Mrv1533007131513382D          

 13 13  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302547

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N/c1-2-3-4-5-6-8-12-9-7-10-13-11-12/h7,9-11H,2-6,8H2,1H3

> <INCHI_KEY>
YQXWJSLWMQLIAC-UHFFFAOYSA-N

> <FORMULA>
C12H19N

> <MOLECULAR_WEIGHT>
177.291

> <EXACT_MASS>
177.151749616

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.610152182343285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-heptylpyridine

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
3.9364067683333333

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.560169050122343

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
56.548300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-heptylpyridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302547 (3-Heptylpyridine)

HMDB0302547
     RDKit          3D
3-Heptylpyridine
 32 32  0  0  0  0  0  0  0  0999 V2000
   -5.4749    0.6371   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531    0.3353   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723    0.4319   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    0.1384   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774    0.2485    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.0247   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620    0.1172    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449   -0.1402    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -1.3943    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -1.5958    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756   -0.5339   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966    0.6805   -0.2659 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    0.8965    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5935   -0.1328    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3277    1.6057    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3237    0.6315   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -0.7012   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515    1.0789   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506    1.4379    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744   -0.3648    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -0.8782   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5752    0.9325   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -0.4325    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    1.2738    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    0.7116   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -1.0535   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497    1.1601    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210   -0.6223    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -2.2236    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724   -2.5909    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986   -0.6969   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058    1.9041    0.1402 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
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
M  END
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PDB for HMDB0302547 (3-Heptylpyridine)

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  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      17.338  -3.850   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8                                                       
CONECT    7    9   10                                                       
CONECT    8    6   12                                                       
CONECT    9    7   12                                                       
CONECT   10    7   13                                                       
CONECT   11   12   13                                                       
CONECT   12    8    9   11                                                  
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0302547 (3-Heptylpyridine)

COMPND    HMDB0302547
HETATM    1  C1  UNL     1      -5.475   0.637  -0.351  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.153   0.335  -1.053  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.072   0.432  -0.012  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.723   0.138  -0.660  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.677   0.248   0.426  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.713  -0.025  -0.103  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.662   0.117   1.079  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.045  -0.140   0.620  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.622  -1.394   0.624  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.921  -1.596   0.186  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.676  -0.534  -0.269  1.00  0.00           C  
HETATM   12  N1  UNL     1       5.097   0.681  -0.266  1.00  0.00           N  
HETATM   13  C12 UNL     1       3.837   0.897   0.155  1.00  0.00           C  
HETATM   14  H1  UNL     1      -5.594  -0.133   0.444  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.328   1.606   0.163  1.00  0.00           H  
HETATM   16  H3  UNL     1      -6.324   0.632  -1.055  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.128  -0.701  -1.453  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.951   1.079  -1.843  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.051   1.438   0.459  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.274  -0.365   0.740  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.761  -0.878  -1.085  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.575   0.932  -1.418  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.887  -0.433   1.275  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.691   1.274   0.844  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.966   0.712  -0.888  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.749  -1.053  -0.536  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.550   1.160   1.442  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.321  -0.622   1.833  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.030  -2.224   0.981  1.00  0.00           H  
HETATM   30  H17 UNL     1       5.372  -2.591   0.192  1.00  0.00           H  
HETATM   31  H18 UNL     1       6.699  -0.697  -0.614  1.00  0.00           H  
HETATM   32  H19 UNL     1       3.406   1.904   0.140  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9    9   13
CONECT    9   10   29
CONECT   10   11   11   30
CONECT   11   12   31
CONECT   12   13   13
CONECT   13   32
END
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SMILES for HMDB0302547 (3-Heptylpyridine)

CCCCCCCC1=CN=CC=C1
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INCHI for HMDB0302547 (3-Heptylpyridine)

InChI=1S/C12H19N/c1-2-3-4-5-6-8-12-9-7-10-13-11-12/h7,9-11H,2-6,8H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H19N
Average Molecular Weight177.291
Monoisotopic Molecular Weight177.151749616
IUPAC Name3-heptylpyridine
Traditional Name3-heptylpyridine
CAS Registry NumberNot Available
SMILES
CCCCCCCC1=CN=CC=C1
InChI Identifier
InChI=1S/C12H19N/c1-2-3-4-5-6-8-12-9-7-10-13-11-12/h7,9-11H,2-6,8H2,1H3
InChI KeyYQXWJSLWMQLIAC-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
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
logP4.82ALOGPS
logP3.94ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)5.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.55 m³·mol⁻¹ChemAxon
Polarizability22.61 ųChemAxon
Number of Rings1ChemAxon
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]+142.532859911
AllCCS[M+H-H2O]+138.25932859911
AllCCS[M+Na]+147.59132859911
AllCCS[M+NH4]+146.45232859911
AllCCS[M-H]-149.35832859911
AllCCS[M+Na-2H]-150.44232859911
AllCCS[M+HCOO]-151.7332859911
DeepCCS[M+H]+147.9430932474
DeepCCS[M-H]-143.93830932474
DeepCCS[M-2H]-181.86530932474
DeepCCS[M+Na]+157.50230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptylpyridine 10V, Positive-QTOFsplash10-004i-0900000000-1db5c4e9e401ccbdf6872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptylpyridine 20V, Positive-QTOFsplash10-004i-7900000000-35cf0ce1f2dddb0ff5b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptylpyridine 40V, Positive-QTOFsplash10-052f-9100000000-eb147752f317a0b771cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptylpyridine 10V, Negative-QTOFsplash10-004i-0900000000-61516d3aaa200f800bd72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptylpyridine 20V, Negative-QTOFsplash10-004i-0900000000-b2f4fb84ee142748f3392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptylpyridine 40V, Negative-QTOFsplash10-01ta-5900000000-0426d70f41ce153316cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptylpyridine 10V, Positive-QTOFsplash10-004i-6900000000-8e605125c60ef8af26672021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptylpyridine 20V, Positive-QTOFsplash10-0006-9100000000-3f96ecc94dae387d8f4e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptylpyridine 40V, Positive-QTOFsplash10-0apl-9400000000-932396aa7ed251a393d22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptylpyridine 10V, Negative-QTOFsplash10-004i-0900000000-3b238a5619e3ca8bafdc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptylpyridine 20V, Negative-QTOFsplash10-004i-0900000000-9000a4d9d3d9f70d99452021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptylpyridine 40V, Negative-QTOFsplash10-004l-9300000000-0f20855f6d624c4ca7cf2021-10-21Wishart 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 IDFDB005080
KNApSAcK IDNot Available
Chemspider ID461380
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound529406
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