Showing metabocard for 5-Ethyl-2-methylthiazole (MMDBc0033525)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:52:12 UTC
Update Date2022-08-31 22:36:34 UTC
MiMeDB IDMMDBc0033525
Metabolite Identification
Common Name5-Ethyl-2-methylthiazole
Description5-Ethyl-2-methylthiazole is a thiazole, a type of nitrogenous heterocycle compound. Thiazoles are found in different processed foods and are the products of the Maillard reaction, which involves an amino acid and a reducing sugar. Thiazoles are volatile compounds responsible for popcorn, roasted, and peanuts aromas. [PMID: 12358442 ]
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f08fc7c40c8>


  Mrv0541 05061311372D          

  8  8  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f08fc7c40c8>

HMDB0040096
     RDKit          3D
5-Ethyl-2-methylthiazole
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.8229    0.4391   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -0.7654   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080   -0.3759   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    0.8829    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    0.9755    0.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -0.0954    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -0.2416    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -1.3353   -0.0562 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651    1.0025   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887    1.0896    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    0.0663    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037   -1.4774    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -1.2358   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    1.7420    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162    0.7436    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -0.3984   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -1.0165    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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3D SDF for #<Metabolite:0x00007f08fc7c40c8>


  Mrv0541 05061311372D          

  8  8  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033525

> <DATABASE_NAME>
MIME

> <SMILES>
CCC1=CN=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NS/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3

> <INCHI_KEY>
JIZHATVFRZONHT-UHFFFAOYSA-N

> <FORMULA>
C6H9NS

> <MOLECULAR_WEIGHT>
127.207

> <EXACT_MASS>
127.045569983

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.121056636522761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-2-methyl-1,3-thiazole

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.8455328013333332

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.069971099156741

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
35.2874

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-2-methyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f08fc7c40c8>

HMDB0040096
     RDKit          3D
5-Ethyl-2-methylthiazole
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.8229    0.4391   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -0.7654   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080   -0.3759   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    0.8829    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    0.9755    0.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -0.0954    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -0.2416    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -1.3353   -0.0562 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651    1.0025   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887    1.0896    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    0.0663    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037   -1.4774    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -1.2358   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    1.7420    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162    0.7436    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -0.3984   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -1.0165    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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PDB for #<Metabolite:0x00007f08fc7c40c8>

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       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    8  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    6                                                       
CONECT    4    6    7                                                       
CONECT    5    2    7    8                                                  
CONECT    6    3    4    8                                                  
CONECT    7    4    5                                                       
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x00007f08fc7c40c8>

COMPND    HMDB0040096
HETATM    1  C1  UNL     1      -2.823   0.439  -0.077  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.951  -0.765  -0.192  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.508  -0.376  -0.020  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.003   0.883   0.210  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.300   0.976   0.325  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.048  -0.095   0.221  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.549  -0.242   0.316  1.00  0.00           C  
HETATM    8  S1  UNL     1       0.902  -1.335  -0.056  1.00  0.00           S  
HETATM    9  H1  UNL     1      -2.765   1.002  -1.043  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.589   1.090   0.775  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.874   0.066   0.105  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.204  -1.477   0.623  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.081  -1.236  -1.173  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.719   1.742   0.285  1.00  0.00           H  
HETATM   15  H7  UNL     1       3.916   0.744   0.695  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.990  -0.398  -0.678  1.00  0.00           H  
HETATM   17  H9  UNL     1       3.806  -1.017   1.052  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    4    8
CONECT    4    5   14
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   15   16   17
END
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SMILES for #<Metabolite:0x00007f08fc7c40c8>

CCC1=CN=C(C)S1
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INCHI for #<Metabolite:0x00007f08fc7c40c8>

InChI=1S/C6H9NS/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3
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SynonymsNot Available
Chemical FormulaC6H9NS
Average Molecular Weight127.207
Monoisotopic Molecular Weight127.045569983
IUPAC Name5-ethyl-2-methyl-1,3-thiazole
Traditional Name5-ethyl-2-methyl-1,3-thiazole
CAS Registry Number19961-52-5
SMILES
CCC1=CN=C(C)S1
InChI Identifier
InChI=1S/C6H9NS/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3
InChI KeyJIZHATVFRZONHT-UHFFFAOYSA-N