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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:42 UTC

Update Date

2022-03-07 02:53:21 UTC

HMDB ID

HMDB0032419

Secondary Accession Numbers

HMDB32419

Metabolite Identification

Common Name

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

Description

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

Structure

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

HMDB0032419
     RDKit          3D
2-(4-Methyl-5-thiazolyl)ethyl decanoate
 47 47  0  0  0  0  0  0  0  0999 V2000
   -7.5363    0.1859   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852    0.4341    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751    0.9824   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    1.2691   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    0.0383    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    0.4878    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -0.6385    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -1.7556    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -1.2431   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029   -0.6636   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    0.5063    0.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -1.3818   -0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -0.8609    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459    0.3485   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659    0.8136    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8247    2.1330    1.0932 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5152    1.9206    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7138    0.8506    0.4627 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7127    0.2716   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109   -0.9597   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9248    1.2017   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3414   -0.4154   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2244   -0.3719    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3309    1.1018    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791   -0.5675    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198    0.2816   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098    1.9473   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    1.6446   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    2.0290    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -0.6687   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481   -0.3810    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    1.0083    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917    1.2200    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860   -0.2169    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -1.0398    2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   -2.2240    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -2.5045    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -0.4535   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746   -2.0294   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   -0.6591    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -1.6669    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    1.1920   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    0.1066   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2630    2.5186    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349   -0.9208   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050   -1.8778   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415   -0.9930   -1.4026 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 15  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
M  END

  Mrv0541 05061306302D          

 20 20  0  0  0  0            999 V2000
   -1.8748    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385    9.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065    7.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669    8.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190    8.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    7.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    8.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995    7.6202    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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14  2  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 16  2  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032419

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H27NO2S/c1-3-4-5-6-7-8-9-10-16(18)19-12-11-15-14(2)17-13-20-15/h13H,3-12H2,1-2H3

> <INCHI_KEY>
RUOLKIITSCGKJQ-UHFFFAOYSA-N

> <FORMULA>
C16H27NO2S

> <MOLECULAR_WEIGHT>
297.456

> <EXACT_MASS>
297.176249803

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.76378946671822

> <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 decanoate

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
4.670801535333333

> <ALOGPS_LOGS>
-4.98

> <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>
83.30869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032419
     RDKit          3D
2-(4-Methyl-5-thiazolyl)ethyl decanoate
 47 47  0  0  0  0  0  0  0  0999 V2000
   -7.5363    0.1859   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852    0.4341    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751    0.9824   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    1.2691   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    0.0383    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    0.4878    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -0.6385    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -1.7556    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -1.2431   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029   -0.6636   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    0.5063    0.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -1.3818   -0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -0.8609    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459    0.3485   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659    0.8136    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8247    2.1330    1.0932 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5152    1.9206    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7138    0.8506    0.4627 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7127    0.2716   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109   -0.9597   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9248    1.2017   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3414   -0.4154   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2244   -0.3719    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3309    1.1018    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791   -0.5675    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198    0.2816   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098    1.9473   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    1.6446   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    2.0290    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -0.6687   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481   -0.3810    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    1.0083    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917    1.2200    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860   -0.2169    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -1.0398    2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   -2.2240    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -2.5045    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -0.4535   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746   -2.0294   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   -0.6591    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -1.6669    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    1.1920   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    0.1066   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2630    2.5186    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349   -0.9208   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050   -1.8778   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415   -0.9930   -1.4026 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 15  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  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      -3.500  16.526   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.565  17.889   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.166  15.756   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.832  16.526   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.501  15.756   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.835  16.526   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.169  15.756   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.502  16.526   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.836  15.756   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.170  16.526   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.504  16.526   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.171  15.756   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.505  13.904   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.245  16.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.838  15.756   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.503  15.756   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      16.275  15.238   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       8.503  14.216   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.837  16.526   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0      13.999  14.224   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2   14                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   16                                                       
CONECT   11   12   15                                                       
CONECT   12   11   19                                                       
CONECT   13   17   20                                                       
CONECT   14    2   15   17                                                  
CONECT   15   11   14   20                                                  
CONECT   16   10   18   19                                                  
CONECT   17   13   14                                                       
CONECT   18   16                                                            
CONECT   19   12   16                                                       
CONECT   20   13   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0032419
HETATM    1  C1  UNL     1      -7.536   0.186  -0.401  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.185   0.434   0.287  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.275   0.982  -0.775  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.904   1.269  -0.193  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.239   0.038   0.379  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.892   0.488   0.912  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.114  -0.639   1.516  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.811  -1.756   0.565  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.009  -1.243  -0.603  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.303  -0.664  -0.130  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.306   0.506   0.303  1.00  0.00           O  
HETATM   12  O2  UNL     1       2.480  -1.382  -0.161  1.00  0.00           O  
HETATM   13  C11 UNL     1       3.721  -0.861   0.279  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.146   0.349  -0.487  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.466   0.814   0.069  1.00  0.00           C  
HETATM   16  S1  UNL     1       5.825   2.133   1.093  1.00  0.00           S  
HETATM   17  C14 UNL     1       7.515   1.921   1.213  1.00  0.00           C  
HETATM   18  N1  UNL     1       7.714   0.851   0.463  1.00  0.00           N  
HETATM   19  C15 UNL     1       6.713   0.272  -0.124  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.911  -0.960  -0.992  1.00  0.00           C  
HETATM   21  H1  UNL     1      -7.925   1.202  -0.650  1.00  0.00           H  
HETATM   22  H2  UNL     1      -7.341  -0.415  -1.313  1.00  0.00           H  
HETATM   23  H3  UNL     1      -8.224  -0.372   0.265  1.00  0.00           H  
HETATM   24  H4  UNL     1      -6.331   1.102   1.136  1.00  0.00           H  
HETATM   25  H5  UNL     1      -5.779  -0.567   0.595  1.00  0.00           H  
HETATM   26  H6  UNL     1      -5.220   0.282  -1.615  1.00  0.00           H  
HETATM   27  H7  UNL     1      -5.710   1.947  -1.116  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.234   1.645  -1.010  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.953   2.029   0.612  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.027  -0.669  -0.450  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.848  -0.381   1.180  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.380   1.008   0.099  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.092   1.220   1.733  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.186  -0.217   1.940  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.687  -1.040   2.387  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.713  -2.224   0.142  1.00  0.00           H  
HETATM   37  H17 UNL     1      -0.207  -2.504   1.098  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.601  -0.454  -1.086  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.175  -2.029  -1.363  1.00  0.00           H  
HETATM   40  H20 UNL     1       3.728  -0.659   1.374  1.00  0.00           H  
HETATM   41  H21 UNL     1       4.466  -1.667   0.112  1.00  0.00           H  
HETATM   42  H22 UNL     1       3.450   1.192  -0.295  1.00  0.00           H  
HETATM   43  H23 UNL     1       4.243   0.107  -1.560  1.00  0.00           H  
HETATM   44  H24 UNL     1       8.263   2.519   1.772  1.00  0.00           H  
HETATM   45  H25 UNL     1       6.235  -0.921  -1.857  1.00  0.00           H  
HETATM   46  H26 UNL     1       6.805  -1.878  -0.381  1.00  0.00           H  
HETATM   47  H27 UNL     1       7.942  -0.993  -1.403  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   19   19
CONECT   16   17
CONECT   17   18   18   44
CONECT   18   19
CONECT   19   20
CONECT   20   45   46   47
END

HMDB0032419
     RDKit          3D
2-(4-Methyl-5-thiazolyl)ethyl decanoate
 47 47  0  0  0  0  0  0  0  0999 V2000
   -7.5363    0.1859   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852    0.4341    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751    0.9824   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    1.2691   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    0.0383    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    0.4878    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -0.6385    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -1.7556    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -1.2431   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029   -0.6636   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    0.5063    0.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -1.3818   -0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -0.8609    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459    0.3485   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659    0.8136    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8247    2.1330    1.0932 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5152    1.9206    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7138    0.8506    0.4627 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7127    0.2716   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109   -0.9597   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9248    1.2017   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3414   -0.4154   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2244   -0.3719    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3309    1.1018    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791   -0.5675    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198    0.2816   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098    1.9473   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    1.6446   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    2.0290    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -0.6687   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481   -0.3810    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    1.0083    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917    1.2200    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860   -0.2169    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -1.0398    2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   -2.2240    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -2.5045    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -0.4535   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746   -2.0294   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   -0.6591    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -1.6669    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    1.1920   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    0.1066   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2630    2.5186    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349   -0.9208   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050   -1.8778   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415   -0.9930   -1.4026 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 15  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₁₆H₂₇NO₂S

Average Molecular Weight

297.456

Monoisotopic Molecular Weight

297.176249803

IUPAC Name

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

Traditional Name

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

CAS Registry Number

101426-31-7

SMILES

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

InChI Identifier

InChI=1S/C16H27NO2S/c1-3-4-5-6-7-8-9-10-16(18)19-12-11-15-14(2)17-13-20-15/h13H,3-12H2,1-2H3

InChI Key

RUOLKIITSCGKJQ-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: HMDB0032419)

Exogenous

Food

Food (HMDB: HMDB0032419)

Exogenous (HMDB: HMDB0032419)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0032419)

Role

Biological role

Energy source (HMDB: HMDB0032419)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032419)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	177.00 to 179.00 °C. @ 1.50 mm Hg	The Good Scents Company Information System
Water Solubility	0.087 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.059 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0031 g/L	ALOGPS
logP	5.72	ALOGPS
logP	4.67	ChemAxon
logS	-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	12	ChemAxon
Refractivity	83.31 m³·mol⁻¹	ChemAxon
Polarizability	35.76 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	173.698	31661259
DarkChem	[M-H]-	171.41	31661259
DeepCCS	[M+H]+	177.221	30932474
DeepCCS	[M-H]-	173.982	30932474
DeepCCS	[M-2H]-	209.186	30932474
DeepCCS	[M+Na]+	185.475	30932474
AllCCS	[M+H]+	174.4	32859911
AllCCS	[M+H-H2O]+	171.4	32859911
AllCCS	[M+NH4]+	177.0	32859911
AllCCS	[M+Na]+	177.8	32859911
AllCCS	[M-H]-	177.0	32859911
AllCCS	[M+Na-2H]-	177.9	32859911
AllCCS	[M+HCOO]-	179.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Methyl-5-thiazolyl)ethyl decanoate	CCCCCCCCCC(=O)OCCC1=C(C)N=CS1	2642.6	Standard polar	33892256
2-(4-Methyl-5-thiazolyl)ethyl decanoate	CCCCCCCCCC(=O)OCCC1=C(C)N=CS1	2058.8	Standard non polar	33892256
2-(4-Methyl-5-thiazolyl)ethyl decanoate	CCCCCCCCCC(=O)OCCC1=C(C)N=CS1	2205.7	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 decanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-5900000000-54ba7a067a9b8b765d11	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 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 decanoate 10V, Positive-QTOF	splash10-0002-0980000000-b07658f8fa6a78331a3c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 20V, Positive-QTOF	splash10-004i-2900000000-233b52661f005adb945c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 40V, Positive-QTOF	splash10-054o-9500000000-ab0be5bfa72bdf26da6d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 10V, Negative-QTOF	splash10-0f6t-1970000000-ba9366aa874adadae9f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 20V, Negative-QTOF	splash10-0fka-3910000000-6e7ecc4c4c9f8b5cfb6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 40V, Negative-QTOF	splash10-0kml-6900000000-9f3ba6ca8dc3dc966aa0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 10V, Negative-QTOF	splash10-0002-0590000000-138e575371ca8c29d439	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 20V, Negative-QTOF	splash10-03di-4900000000-15c47f2c363dd49544a9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 40V, Negative-QTOF	splash10-0btc-8900000000-a2826b76bb1e4a14213c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 10V, Positive-QTOF	splash10-0002-0190000000-9352d5e9f9e2066ec441	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 20V, Positive-QTOF	splash10-0007-1930000000-b0c430c23ec0586b05b9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 40V, Positive-QTOF	splash10-08i3-9600000000-fdfd454120671322e99f	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

FDB009862

KNApSAcK ID

Not Available

Chemspider ID

21105953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44182035

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1586451

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 decanoate (HMDB0032419)

MOL for HMDB0032419 (2-(4-Methyl-5-thiazolyl)ethyl decanoate)

3D MOL for HMDB0032419 (2-(4-Methyl-5-thiazolyl)ethyl decanoate)

3D SDF for HMDB0032419 (2-(4-Methyl-5-thiazolyl)ethyl decanoate)

3D-SDF for HMDB0032419 (2-(4-Methyl-5-thiazolyl)ethyl decanoate)

PDB for HMDB0032419 (2-(4-Methyl-5-thiazolyl)ethyl decanoate)

3D PDB for HMDB0032419 (2-(4-Methyl-5-thiazolyl)ethyl decanoate)

SMILES for HMDB0032419 (2-(4-Methyl-5-thiazolyl)ethyl decanoate)

INCHI for HMDB0032419 (2-(4-Methyl-5-thiazolyl)ethyl decanoate)

Structure for HMDB0032419 (2-(4-Methyl-5-thiazolyl)ethyl decanoate)

3D Structure for HMDB0032419 (2-(4-Methyl-5-thiazolyl)ethyl decanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra