Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:44 UTC

Update Date

2022-03-07 02:53:21 UTC

HMDB ID

HMDB0032423

Secondary Accession Numbers

HMDB32423

Metabolite Identification

Common Name

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

Description

2-(4-Methyl-5-thiazolyl)ethyl octanoate 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 octanoate 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 octanoate.

Structure

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

HMDB0032423
     RDKit          3D
2-(4-Methyl-5-thiazolyl)ethyl octanoate
 41 41  0  0  0  0  0  0  0  0999 V2000
    5.7270   -1.2824    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105   -0.5163   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    0.9213   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    0.9776    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    0.3082    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    0.9573   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901    0.2641   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    0.3075   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226    0.9164    0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -0.3745   -0.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -0.3320    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264   -1.1250   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -1.0383    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3438   -2.2196    1.9081 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5760   -1.3370    2.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5771   -0.1989    2.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7492   -0.0172    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076    1.2686    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414   -1.4675    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -0.6250    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835   -2.2303   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860   -0.9629   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9651   -0.5104   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324    1.3733   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307    1.4321   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    2.0255    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561    0.4374    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -0.7652   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392    0.4048    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    2.0548   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    0.8006   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -0.8219   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    0.6535   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    0.6880    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -0.8253    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876   -2.1974   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -0.7060   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2476   -1.5700    3.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339    1.9295    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4762    1.0572   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6694    1.8181    0.3162 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 13  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
M  END


  Mrv0541 05061306302D          

 18 18  0  0  0  0            999 V2000
   -1.5778    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2066    8.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746    6.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351    7.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    6.7654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    6.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380    7.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677    6.2224    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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12  2  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032423

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-14(16)17-10-9-13-12(2)15-11-18-13/h11H,3-10H2,1-2H3

> <INCHI_KEY>
OGJATLSJIMPQBD-UHFFFAOYSA-N

> <FORMULA>
C14H23NO2S

> <MOLECULAR_WEIGHT>
269.403

> <EXACT_MASS>
269.144949675

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.444467853856526

> <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 octanoate

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
3.7816642053333327

> <ALOGPS_LOGS>
-4.46

> <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>
74.10669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.30e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032423
     RDKit          3D
2-(4-Methyl-5-thiazolyl)ethyl octanoate
 41 41  0  0  0  0  0  0  0  0999 V2000
    5.7270   -1.2824    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105   -0.5163   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    0.9213   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    0.9776    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    0.3082    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    0.9573   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901    0.2641   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    0.3075   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226    0.9164    0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -0.3745   -0.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -0.3320    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264   -1.1250   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -1.0383    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3438   -2.2196    1.9081 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5760   -1.3370    2.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5771   -0.1989    2.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7492   -0.0172    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076    1.2686    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414   -1.4675    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -0.6250    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835   -2.2303   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860   -0.9629   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9651   -0.5104   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324    1.3733   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307    1.4321   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    2.0255    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561    0.4374    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -0.7652   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392    0.4048    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    2.0548   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    0.8006   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -0.8219   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    0.6535   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    0.6880    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -0.8253    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876   -2.1974   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -0.7060   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2476   -1.5700    3.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339    1.9295    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4762    1.0572   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6694    1.8181    0.3162 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 13  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  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      -2.945  13.917   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.452  15.280   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.611  13.147   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.278  13.917   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.056  13.147   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.390  13.917   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.723  13.147   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.057  13.917   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.392  13.917   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.058  13.147   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.393  11.295   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.132  13.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.725  13.147   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.391  13.147   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      14.163  12.629   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       6.391  11.607   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.724  13.917   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0      11.886  11.615   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   14                                                       
CONECT    9   10   13                                                       
CONECT   10    9   17                                                       
CONECT   11   15   18                                                       
CONECT   12    2   13   15                                                  
CONECT   13    9   12   18                                                  
CONECT   14    8   16   17                                                  
CONECT   15   11   12                                                       
CONECT   16   14                                                            
CONECT   17   10   14                                                       
CONECT   18   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0032423
HETATM    1  C1  UNL     1       5.727  -1.282   0.233  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.211  -0.516  -0.944  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.869   0.921  -0.574  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.818   0.978   0.494  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.526   0.308   0.060  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.951   0.957  -1.160  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.690   0.264  -1.570  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.385   0.308  -0.575  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.323   0.916   0.509  1.00  0.00           O  
HETATM   10  O2  UNL     1      -1.591  -0.374  -0.824  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.642  -0.332   0.147  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.826  -1.125  -0.328  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.888  -1.038   0.734  1.00  0.00           C  
HETATM   14  S1  UNL     1      -5.344  -2.220   1.908  1.00  0.00           S  
HETATM   15  C12 UNL     1      -6.576  -1.337   2.688  1.00  0.00           C  
HETATM   16  N1  UNL     1      -6.577  -0.199   2.020  1.00  0.00           N  
HETATM   17  C13 UNL     1      -5.749  -0.017   1.041  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.708   1.269   0.232  1.00  0.00           C  
HETATM   19  H1  UNL     1       4.841  -1.468   0.907  1.00  0.00           H  
HETATM   20  H2  UNL     1       6.475  -0.625   0.755  1.00  0.00           H  
HETATM   21  H3  UNL     1       6.184  -2.230  -0.107  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.286  -0.963  -1.358  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.965  -0.510  -1.783  1.00  0.00           H  
HETATM   24  H6  UNL     1       5.832   1.373  -0.203  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.531   1.432  -1.490  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.642   2.026   0.777  1.00  0.00           H  
HETATM   27  H9  UNL     1       4.156   0.437   1.395  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.715  -0.765  -0.108  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.839   0.405   0.906  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.797   2.055  -1.016  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.674   0.801  -2.015  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.968  -0.822  -1.715  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.331   0.654  -2.550  1.00  0.00           H  
HETATM   34  H16 UNL     1      -2.922   0.688   0.414  1.00  0.00           H  
HETATM   35  H17 UNL     1      -2.294  -0.825   1.088  1.00  0.00           H  
HETATM   36  H18 UNL     1      -3.588  -2.197  -0.428  1.00  0.00           H  
HETATM   37  H19 UNL     1      -4.289  -0.706  -1.246  1.00  0.00           H  
HETATM   38  H20 UNL     1      -7.248  -1.570   3.531  1.00  0.00           H  
HETATM   39  H21 UNL     1      -4.934   1.930   0.650  1.00  0.00           H  
HETATM   40  H22 UNL     1      -5.476   1.057  -0.810  1.00  0.00           H  
HETATM   41  H23 UNL     1      -6.669   1.818   0.316  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   17   17
CONECT   14   15
CONECT   15   16   16   38
CONECT   16   17
CONECT   17   18
CONECT   18   39   40   41
END

HMDB0032423
     RDKit          3D
2-(4-Methyl-5-thiazolyl)ethyl octanoate
 41 41  0  0  0  0  0  0  0  0999 V2000
    5.7270   -1.2824    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105   -0.5163   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    0.9213   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    0.9776    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    0.3082    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    0.9573   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901    0.2641   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    0.3075   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226    0.9164    0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -0.3745   -0.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -0.3320    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264   -1.1250   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -1.0383    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3438   -2.2196    1.9081 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5760   -1.3370    2.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5771   -0.1989    2.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7492   -0.0172    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076    1.2686    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414   -1.4675    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -0.6250    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835   -2.2303   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860   -0.9629   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9651   -0.5104   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324    1.3733   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307    1.4321   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    2.0255    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561    0.4374    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -0.7652   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392    0.4048    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    2.0548   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    0.8006   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -0.8219   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    0.6535   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    0.6880    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -0.8253    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876   -2.1974   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -0.7060   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2476   -1.5700    3.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339    1.9295    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4762    1.0572   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6694    1.8181    0.3162 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 13  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₁₄H₂₃NO₂S

Average Molecular Weight

269.403

Monoisotopic Molecular Weight

269.144949675

IUPAC Name

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

Traditional Name

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

CAS Registry Number

163266-17-9

SMILES

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

InChI Identifier

InChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-14(16)17-10-9-13-12(2)15-11-18-13/h11H,3-10H2,1-2H3

InChI Key

OGJATLSJIMPQBD-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: HMDB0032423)

Exogenous

Food

Food (HMDB: HMDB0032423)

Exogenous (HMDB: HMDB0032423)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0032423)

Role

Biological role

Energy source (HMDB: HMDB0032423)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032423)

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	0.0093 g/L	ALOGPS
logP	4.71	ALOGPS
logP	3.78	ChemAxon
logS	-4.5	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	10	ChemAxon
Refractivity	74.11 m³·mol⁻¹	ChemAxon
Polarizability	31.44 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]+	164.817	31661259
DarkChem	[M-H]-	162.85	31661259
DeepCCS	[M+H]+	169.216	30932474
DeepCCS	[M-H]-	165.764	30932474
DeepCCS	[M-2H]-	201.54	30932474
DeepCCS	[M+Na]+	177.83	30932474
AllCCS	[M+H]+	165.2	32859911
AllCCS	[M+H-H2O]+	162.0	32859911
AllCCS	[M+NH4]+	168.1	32859911
AllCCS	[M+Na]+	168.9	32859911
AllCCS	[M-H]-	168.6	32859911
AllCCS	[M+Na-2H]-	169.4	32859911
AllCCS	[M+HCOO]-	170.4	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.	8.46 minutes	32390414
Predicted by Siyang on May 30, 2022	15.4091 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2231.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	417.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	188.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	217.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	258.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	530.4 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	651.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	164.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1403.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	424.8 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	1529.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	418.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	332.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	423.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	374.4 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	35.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Methyl-5-thiazolyl)ethyl octanoate	CCCCCCCC(=O)OCCC1=C(C)N=CS1	2465.0	Standard polar	33892256
2-(4-Methyl-5-thiazolyl)ethyl octanoate	CCCCCCCC(=O)OCCC1=C(C)N=CS1	1857.1	Standard non polar	33892256
2-(4-Methyl-5-thiazolyl)ethyl octanoate	CCCCCCCC(=O)OCCC1=C(C)N=CS1	1998.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9700000000-2037b55f2c50a034adf2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 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 octanoate 10V, Positive-QTOF	splash10-00fr-1890000000-022951e6b367551f8068	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 20V, Positive-QTOF	splash10-004i-3910000000-8ff18fbd49ee4e0b7fad	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 40V, Positive-QTOF	splash10-054o-9300000000-352e8bbc0f8d2938298f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 10V, Negative-QTOF	splash10-016r-1970000000-54643494f5f83e4e5b40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 20V, Negative-QTOF	splash10-002g-4920000000-14ad0b06f490862d9172	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 40V, Negative-QTOF	splash10-002f-9700000000-a9418212f18c26745f31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 10V, Negative-QTOF	splash10-014i-0490000000-53fb328dfe81472e9aad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 20V, Negative-QTOF	splash10-03di-4900000000-4c0c67b9192eb57a6be0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 40V, Negative-QTOF	splash10-0bt9-9600000000-293f1d01ef0b0baf952f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 10V, Positive-QTOF	splash10-00di-0190000000-ddc97fd2c547c21f4fdb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 20V, Positive-QTOF	splash10-002f-1900000000-1adb874a63356ae33058	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 40V, Positive-QTOF	splash10-03fr-4900000000-f292d3283042ccd05c1e	2021-09-24	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

FDB009866

KNApSAcK ID

Not Available

Chemspider ID

21105955

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53338773

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 octanoate (HMDB0032423)

MOL for HMDB0032423 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

3D MOL for HMDB0032423 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

3D SDF for HMDB0032423 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

3D-SDF for HMDB0032423 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

PDB for HMDB0032423 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

3D PDB for HMDB0032423 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

SMILES for HMDB0032423 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

INCHI for HMDB0032423 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

Structure for HMDB0032423 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

3D Structure for HMDB0032423 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra