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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:43 UTC

Update Date

2022-03-07 02:53:21 UTC

HMDB ID

HMDB0032421

Secondary Accession Numbers

HMDB32421

Metabolite Identification

Common Name

2-(4-Methyl-5-thiazolyl)ethyl hexanoate

Description

2-(4-Methyl-5-thiazolyl)ethyl hexanoate belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. 2-(4-Methyl-5-thiazolyl)ethyl hexanoate is a nutty and roasted tasting compound. Based on a literature review very few articles have been published on 2-(4-Methyl-5-thiazolyl)ethyl hexanoate.

Structure

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

HMDB0032421
     RDKit          3D
2-(4-Methyl-5-thiazolyl)ethyl hexanoate
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.7191    1.6275   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    0.6781    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403   -0.6839   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -1.8496    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -1.9978    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -1.0219    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291   -0.1559    1.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -1.0194    0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -0.1021    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -0.3533   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323    0.6663    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    1.9719    1.4070 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571    2.5779    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181    1.7513    0.6781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767    0.7754    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5976   -0.1974   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994    1.4620   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109    1.3519   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    2.6425   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.0068    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148    0.9276   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362   -0.8217    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023   -0.8068   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477   -2.7976    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554   -1.9227    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -3.0551    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   -1.9746   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -0.1249    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    0.9341    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291   -0.2523   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603   -1.3836    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3022    3.4351    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808   -0.2580   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6315    0.1324   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6305   -1.1621   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 11  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 13 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
M  END


  Mrv0541 05061306302D          

 16 16  0  0  0  0            999 V2000
   -1.2807    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    6.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    5.3677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    4.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    4.8247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  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  7  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032421

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)OCCC1=C(C)N=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO2S/c1-3-4-5-6-12(14)15-8-7-11-10(2)13-9-16-11/h9H,3-8H2,1-2H3

> <INCHI_KEY>
VJULDCZELAIZHC-UHFFFAOYSA-N

> <FORMULA>
C12H19NO2S

> <MOLECULAR_WEIGHT>
241.35

> <EXACT_MASS>
241.113649547

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.29052696120729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methyl-1,3-thiazol-5-yl)ethyl hexanoate

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
2.8925268753333326

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.5175128781796996

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
64.90469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methyl-1,3-thiazol-5-yl)ethyl hexanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032421
     RDKit          3D
2-(4-Methyl-5-thiazolyl)ethyl hexanoate
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.7191    1.6275   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    0.6781    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403   -0.6839   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -1.8496    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -1.9978    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -1.0219    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291   -0.1559    1.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -1.0194    0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -0.1021    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -0.3533   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323    0.6663    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    1.9719    1.4070 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571    2.5779    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181    1.7513    0.6781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767    0.7754    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5976   -0.1974   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994    1.4620   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109    1.3519   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    2.6425   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.0068    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148    0.9276   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362   -0.8217    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023   -0.8068   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477   -2.7976    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554   -1.9227    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -3.0551    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   -1.9746   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -0.1249    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    0.9341    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291   -0.2523   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603   -1.3836    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3022    3.4351    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808   -0.2580   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6315    0.1324   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6305   -1.1621   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 11  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 13 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
M  END

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      -2.391  11.308   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.340  12.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.057  10.538   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.277  11.308   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.611  10.538   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.944  11.308   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.279  11.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.945  10.538   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.280   8.686   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.019  11.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.613  10.538   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.278  10.538   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      12.050  10.020   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       4.278   8.998   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.612  11.308   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       9.773   9.006   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   12                                                       
CONECT    7    8   11                                                       
CONECT    8    7   15                                                       
CONECT    9   13   16                                                       
CONECT   10    2   11   13                                                  
CONECT   11    7   10   16                                                  
CONECT   12    6   14   15                                                  
CONECT   13    9   10                                                       
CONECT   14   12                                                            
CONECT   15    8   12                                                       
CONECT   16    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0032421
HETATM    1  C1  UNL     1       4.719   1.627  -0.496  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.675   0.678   0.175  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.140  -0.684  -0.114  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.419  -1.850   0.415  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.011  -1.998   0.050  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.038  -1.022   0.567  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.229  -0.156   1.448  1.00  0.00           O  
HETATM    8  O2  UNL     1      -0.277  -1.019   0.047  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.242  -0.102   0.511  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.574  -0.353  -0.207  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.532   0.666   0.343  1.00  0.00           C  
HETATM   12  S1  UNL     1      -3.267   1.972   1.407  1.00  0.00           S  
HETATM   13  C10 UNL     1      -4.857   2.578   1.475  1.00  0.00           C  
HETATM   14  N1  UNL     1      -5.518   1.751   0.678  1.00  0.00           N  
HETATM   15  C11 UNL     1      -4.877   0.775   0.092  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.598  -0.197  -0.826  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.699   1.462  -1.573  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.711   1.352  -0.089  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.421   2.642  -0.165  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.650   1.007   1.218  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.715   0.928  -0.334  1.00  0.00           H  
HETATM   22  H6  UNL     1       5.236  -0.822   0.181  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.202  -0.807  -1.247  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.948  -2.798   0.039  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.555  -1.923   1.540  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.704  -3.055   0.341  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.918  -1.975  -1.082  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.419  -0.125   1.588  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.897   0.934   0.242  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.429  -0.252  -1.287  1.00  0.00           H  
HETATM   31  H15 UNL     1      -2.860  -1.384   0.070  1.00  0.00           H  
HETATM   32  H16 UNL     1      -5.302   3.435   2.018  1.00  0.00           H  
HETATM   33  H17 UNL     1      -5.081  -0.258  -1.794  1.00  0.00           H  
HETATM   34  H18 UNL     1      -6.632   0.132  -1.042  1.00  0.00           H  
HETATM   35  H19 UNL     1      -5.630  -1.162  -0.273  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   15   15
CONECT   12   13
CONECT   13   14   14   32
CONECT   14   15
CONECT   15   16
CONECT   16   33   34   35
END

HMDB0032421
     RDKit          3D
2-(4-Methyl-5-thiazolyl)ethyl hexanoate
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.7191    1.6275   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    0.6781    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403   -0.6839   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -1.8496    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -1.9978    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -1.0219    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291   -0.1559    1.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -1.0194    0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -0.1021    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -0.3533   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323    0.6663    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    1.9719    1.4070 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571    2.5779    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181    1.7513    0.6781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767    0.7754    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5976   -0.1974   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994    1.4620   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109    1.3519   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    2.6425   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.0068    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148    0.9276   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362   -0.8217    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023   -0.8068   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477   -2.7976    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554   -1.9227    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -3.0551    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   -1.9746   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -0.1249    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    0.9341    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291   -0.2523   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603   -1.3836    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3022    3.4351    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808   -0.2580   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6315    0.1324   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6305   -1.1621   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 11  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 13 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-Methyl-5-thiazolyl)ethyl hexanoic acid	Generator
2-(4-Methylthiazol-5-yl)ethyl hexanoate	HMDB
2-(4-Methyl-1,3-thiazol-5-yl)ethyl hexanoic acid	Generator

Chemical Formula

C₁₂H₁₉NO₂S

Average Molecular Weight

241.35

Monoisotopic Molecular Weight

241.113649547

IUPAC Name

2-(4-methyl-1,3-thiazol-5-yl)ethyl hexanoate

Traditional Name

2-(4-methyl-1,3-thiazol-5-yl)ethyl hexanoate

CAS Registry Number

94159-32-7

SMILES

CCCCCC(=O)OCCC1=C(C)N=CS1

InChI Identifier

InChI=1S/C12H19NO2S/c1-3-4-5-6-12(14)15-8-7-11-10(2)13-9-16-11/h9H,3-8H2,1-2H3

InChI Key

VJULDCZELAIZHC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

4,5-disubstituted thiazoles

Alternative Parents

Substituents

4,5-disubstituted 1,3-thiazole
Fatty acid ester
Fatty acyl
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0032421)

Exogenous

Food

Food (HMDB: HMDB0032421)

Exogenous (HMDB: HMDB0032421)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0032421)

Role

Biological role

Energy source (HMDB: HMDB0032421)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032421)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.068 g/L	ALOGPS
logP	3.63	ALOGPS
logP	2.89	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	2.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.19 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	64.9 m³·mol⁻¹	ChemAxon
Polarizability	27.29 Å³	ChemAxon
Number of Rings	1	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]+	156.42	31661259
DarkChem	[M-H]-	153.492	31661259
DeepCCS	[M+H]+	159.872	30932474
DeepCCS	[M-H]-	156.418	30932474
DeepCCS	[M-2H]-	192.577	30932474
DeepCCS	[M+Na]+	168.688	30932474
AllCCS	[M+H]+	156.2	32859911
AllCCS	[M+H-H2O]+	152.8	32859911
AllCCS	[M+NH4]+	159.4	32859911
AllCCS	[M+Na]+	160.3	32859911
AllCCS	[M-H]-	159.5	32859911
AllCCS	[M+Na-2H]-	160.4	32859911
AllCCS	[M+HCOO]-	161.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.08 minutes	32390414
Predicted by Siyang on May 30, 2022	13.4104 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.37 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1929.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	360.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	166.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	197.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	133.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	442.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	546.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	175.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1189.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	376.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1398.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	344.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	297.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	373.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	342.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	60.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Methyl-5-thiazolyl)ethyl hexanoate	CCCCCC(=O)OCCC1=C(C)N=CS1	2308.8	Standard polar	33892256
2-(4-Methyl-5-thiazolyl)ethyl hexanoate	CCCCCC(=O)OCCC1=C(C)N=CS1	1666.6	Standard non polar	33892256
2-(4-Methyl-5-thiazolyl)ethyl hexanoate	CCCCCC(=O)OCCC1=C(C)N=CS1	1796.6	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-(4-Methyl-5-thiazolyl)ethyl hexanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0096-9600000000-dd1876ef7e10602b3f57	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl hexanoate 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl hexanoate 10V, Positive-QTOF	splash10-0006-5490000000-da84d83323cedebb87d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl hexanoate 20V, Positive-QTOF	splash10-004i-8910000000-3f791e2bfc685f534f7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl hexanoate 40V, Positive-QTOF	splash10-0a6u-9200000000-c3327e9308f06f290551	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl hexanoate 10V, Negative-QTOF	splash10-0007-8590000000-9b2ab6d558bfae578561	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl hexanoate 20V, Negative-QTOF	splash10-00kb-9610000000-e37d5f051ae29cf56c83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl hexanoate 40V, Negative-QTOF	splash10-05mn-9200000000-b282c968bf552a8b50d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl hexanoate 10V, Negative-QTOF	splash10-0006-2920000000-e8f4325f514401361e64	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl hexanoate 20V, Negative-QTOF	splash10-08fs-6900000000-d62a28c41c0aca030f39	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl hexanoate 40V, Negative-QTOF	splash10-0bt9-9500000000-333a172fc77dd3f43266	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl hexanoate 10V, Positive-QTOF	splash10-0006-0590000000-e023308443bd4f085843	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl hexanoate 20V, Positive-QTOF	splash10-01r6-4900000000-540e77756652cbcf5f34	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl hexanoate 40V, Positive-QTOF	splash10-03fr-5900000000-377ab810d3cf31314873	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB009864

KNApSAcK ID

Not Available

Chemspider ID

2289907

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3023839

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for 2-(4-Methyl-5-thiazolyl)ethyl hexanoate (HMDB0032421)

MOL for HMDB0032421 (2-(4-Methyl-5-thiazolyl)ethyl hexanoate)

3D MOL for HMDB0032421 (2-(4-Methyl-5-thiazolyl)ethyl hexanoate)

3D SDF for HMDB0032421 (2-(4-Methyl-5-thiazolyl)ethyl hexanoate)

3D-SDF for HMDB0032421 (2-(4-Methyl-5-thiazolyl)ethyl hexanoate)

PDB for HMDB0032421 (2-(4-Methyl-5-thiazolyl)ethyl hexanoate)

3D PDB for HMDB0032421 (2-(4-Methyl-5-thiazolyl)ethyl hexanoate)

SMILES for HMDB0032421 (2-(4-Methyl-5-thiazolyl)ethyl hexanoate)

INCHI for HMDB0032421 (2-(4-Methyl-5-thiazolyl)ethyl hexanoate)

Structure for HMDB0032421 (2-(4-Methyl-5-thiazolyl)ethyl hexanoate)

3D Structure for HMDB0032421 (2-(4-Methyl-5-thiazolyl)ethyl hexanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra