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Showing metabocard for 3-Hexylpyridine (HMDB0039804)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:20:29 UTC
Update Date2023-02-21 17:27:11 UTC
HMDB IDHMDB0039804
Secondary Accession Numbers
  • HMDB39804
Metabolite Identification
Common Name3-Hexylpyridine
Description3-Hexylpyridine 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. Based on a literature review very few articles have been published on 3-Hexylpyridine.
Structure
Data?1677000431
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039804 (3-Hexylpyridine)


  Mrv0541 05061311242D          

 12 12  0  0  0  0            999 V2000
    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
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for HMDB0039804 (3-Hexylpyridine)

HMDB0039804
     RDKit          3D
3-Hexylpyridine
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.2716   -0.9449    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -0.3768   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    0.8127    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391    1.4061    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851    0.4252    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    1.0832   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    0.1574   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -0.6424   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488   -1.4976   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285   -1.5463   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028   -0.7530    0.8525 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    0.0901    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.3889    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0655   -0.9248   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -2.0094    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434   -0.0670   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169   -1.1668   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321    0.4849    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867    1.6055    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    2.2155    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952    1.8479   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    0.1192    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -0.5055   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    1.9838    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    1.3524   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -0.5947   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015   -2.1278   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969   -2.1917   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842    0.7198    1.6602 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
M  END
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3D SDF for HMDB0039804 (3-Hexylpyridine)


  Mrv0541 05061311242D          

 12 12  0  0  0  0            999 V2000
    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
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039804

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N/c1-2-3-4-5-7-11-8-6-9-12-10-11/h6,8-10H,2-5,7H2,1H3

> <INCHI_KEY>
LWEQIZSFZFUWIE-UHFFFAOYSA-N

> <FORMULA>
C11H17N

> <MOLECULAR_WEIGHT>
163.2594

> <EXACT_MASS>
163.136099549

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.49928967684223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hexylpyridine

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.4918381033333334

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.56016905541866

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
51.947300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hexylpyridine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0039804 (3-Hexylpyridine)

HMDB0039804
     RDKit          3D
3-Hexylpyridine
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.2716   -0.9449    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -0.3768   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    0.8127    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391    1.4061    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851    0.4252    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    1.0832   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    0.1574   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -0.6424   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488   -1.4976   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285   -1.5463   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028   -0.7530    0.8525 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    0.0901    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.3889    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0655   -0.9248   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -2.0094    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434   -0.0670   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169   -1.1668   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321    0.4849    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867    1.6055    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    2.2155    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952    1.8479   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    0.1192    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -0.5055   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    1.9838    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    1.3524   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -0.5947   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015   -2.1278   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969   -2.1917   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842    0.7198    1.6602 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
M  END
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PDB for HMDB0039804 (3-Hexylpyridine)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   12  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    7                                                       
CONECT    6    8    9                                                       
CONECT    7    5   11                                                       
CONECT    8    6   11                                                       
CONECT    9    6   12                                                       
CONECT   10   11   12                                                       
CONECT   11    7    8   10                                                  
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0039804 (3-Hexylpyridine)

COMPND    HMDB0039804
HETATM    1  C1  UNL     1      -4.272  -0.945   0.455  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.989  -0.377  -0.082  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.514   0.813   0.724  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.239   1.406   0.214  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.085   0.425   0.225  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.177   1.083  -0.300  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.327   0.157  -0.305  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.642  -0.642  -1.371  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.749  -1.498  -1.307  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.529  -1.546  -0.183  1.00  0.00           C  
HETATM   11  N1  UNL     1       4.203  -0.753   0.853  1.00  0.00           N  
HETATM   12  C11 UNL     1       3.128   0.090   0.815  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.644  -0.389   1.359  1.00  0.00           H  
HETATM   14  H2  UNL     1      -5.065  -0.925  -0.338  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.135  -2.009   0.722  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.143  -0.067  -1.145  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.217  -1.167  -0.080  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.332   0.485   1.772  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.287   1.605   0.773  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.956   2.215   0.943  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.395   1.848  -0.788  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.142   0.119   1.268  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.317  -0.506  -0.322  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.432   1.984   0.278  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.963   1.352  -1.361  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.016  -0.595  -2.256  1.00  0.00           H  
HETATM   27  H15 UNL     1       4.001  -2.128  -2.139  1.00  0.00           H  
HETATM   28  H16 UNL     1       5.397  -2.192  -0.083  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.884   0.720   1.660  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8    8   12
CONECT    8    9   26
CONECT    9   10   10   27
CONECT   10   11   28
CONECT   11   12   12
CONECT   12   29
END
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SMILES for HMDB0039804 (3-Hexylpyridine)

CCCCCCC1=CN=CC=C1
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INCHI for HMDB0039804 (3-Hexylpyridine)

InChI=1S/C11H17N/c1-2-3-4-5-7-11-8-6-9-12-10-11/h6,8-10H,2-5,7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Pyridine, 3-hexylHMDB
Chemical FormulaC11H17N
Average Molecular Weight163.2594
Monoisotopic Molecular Weight163.136099549
IUPAC Name3-hexylpyridine
Traditional Name3-hexylpyridine
CAS Registry Number6311-92-8
SMILES
CCCCCCC1=CN=CC=C1
InChI Identifier
InChI=1S/C11H17N/c1-2-3-4-5-7-11-8-6-9-12-10-11/h6,8-10H,2-5,7H2,1H3
InChI KeyLWEQIZSFZFUWIE-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 locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point241.00 to 243.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility739.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.887 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP4.22ALOGPS
logP3.49ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)5.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.95 m³·mol⁻¹ChemAxon
Polarizability20.5 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
DarkChem[M+H]+138.35331661259
DarkChem[M-H]-135.51431661259
DeepCCS[M+H]+143.2630932474
DeepCCS[M-H]-139.40830932474
DeepCCS[M-2H]-177.230932474
DeepCCS[M+Na]+152.57130932474
AllCCS[M+H]+137.832859911
AllCCS[M+H-H2O]+133.432859911
AllCCS[M+NH4]+141.932859911
AllCCS[M+Na]+143.132859911
AllCCS[M-H]-144.332859911
AllCCS[M+Na-2H]-145.532859911
AllCCS[M+HCOO]-147.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-HexylpyridineCCCCCCC1=CN=CC=C11749.0Standard polar33892256
3-HexylpyridineCCCCCCC1=CN=CC=C11331.5Standard non polar33892256
3-HexylpyridineCCCCCCC1=CN=CC=C11323.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hexylpyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9300000000-e554de2684ae2c42b90c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hexylpyridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexylpyridine 10V, Positive-QTOFsplash10-03di-0900000000-e3144b513e43270411272016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexylpyridine 20V, Positive-QTOFsplash10-03di-5900000000-e3a5a4def1b8347ca21a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexylpyridine 40V, Positive-QTOFsplash10-052f-9100000000-70fff176277ae80839b12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexylpyridine 10V, Negative-QTOFsplash10-03di-0900000000-a166964fba973643a4922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexylpyridine 20V, Negative-QTOFsplash10-03di-0900000000-85a158062d70c8838e022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexylpyridine 40V, Negative-QTOFsplash10-01s2-6900000000-0547fd689448d6943e212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexylpyridine 10V, Positive-QTOFsplash10-03di-6900000000-4d903d108fd2012582892021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexylpyridine 20V, Positive-QTOFsplash10-052f-9200000000-f1cd99dcfb529fe0a6dd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexylpyridine 40V, Positive-QTOFsplash10-05ox-9300000000-8428689e55dfce5af0fe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexylpyridine 10V, Negative-QTOFsplash10-03di-0900000000-75134afc7161f6cc2d152021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexylpyridine 20V, Negative-QTOFsplash10-03di-0900000000-270447a86ad98da392722021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexylpyridine 40V, Negative-QTOFsplash10-004l-9200000000-01d2e800034b8b0492342021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB019454
KNApSAcK IDNot Available
Chemspider ID21343
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22766
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1600641
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.. .