Showing metabocard for 4-Methylthiazole (MMDBc0033584)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:54:36 UTC
Update Date2022-08-31 22:36:53 UTC
Metabolite IDMMDBc0033584
Metabolite Identification
Common Name4-Methylthiazole
Description4-Methylthiazole, also known as fema 3716, belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. 4-Methylthiazole is a green, nutty, and roasted meat tasting compound. 4-methylthiazole has been detected, but not quantified, in several different foods, such as cereals and cereal products, coffee and coffee products, crustaceans, green vegetables, and nuts. This could make 4-methylthiazole a potential biomarker for the consumption of these foods. 4-Methylthiazole has been linked to the inborn metabolic disorders including celiac disease. A 1,3-thiazole substituted by a methyl group at position 4.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1242440cb8>


  Mrv1652305261923592D          

  6  6  0  0  0  0            999 V2000
    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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1242440cb8>

HMDB0033116
     RDKit          3D
4-Methylthiazole
 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.5776   -0.4923    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   -0.0557    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    1.2561    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    1.2142    0.1116 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -0.4404   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -0.8682   -0.2539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -1.3684   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095    0.3290   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921   -0.6183    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    2.0905    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -1.0466   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  5 11  1  0
M  END
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3D SDF for #<Metabolite:0x00007f1242440cb8>


  Mrv1652305261923592D          

  6  6  0  0  0  0            999 V2000
    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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033584

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CSC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3

> <INCHI_KEY>
QMHIMXFNBOYPND-UHFFFAOYSA-N

> <FORMULA>
C4H5NS

> <MOLECULAR_WEIGHT>
99.154

> <EXACT_MASS>
99.014269855

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
10.097993412197646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1,3-thiazole

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.7634087653333332

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.7448048933907576

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
25.8579

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylthiazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f1242440cb8>

HMDB0033116
     RDKit          3D
4-Methylthiazole
 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.5776   -0.4923    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   -0.0557    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    1.2561    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    1.2142    0.1116 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -0.4404   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -0.8682   -0.2539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -1.3684   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095    0.3290   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921   -0.6183    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    2.0905    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -1.0466   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  5 11  1  0
M  END
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PDB for #<Metabolite:0x00007f1242440cb8>

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    6  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    4    6                                                       
CONECT    3    5    6                                                       
CONECT    4    1    2    5                                                  
CONECT    5    3    4                                                       
CONECT    6    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for #<Metabolite:0x00007f1242440cb8>

COMPND    HMDB0033116
HETATM    1  C1  UNL     1      -1.578  -0.492   0.031  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.126  -0.056   0.005  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.190   1.256   0.265  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.911   1.214   0.112  1.00  0.00           S  
HETATM    5  C4  UNL     1       2.091  -0.440  -0.265  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.840  -0.868  -0.254  1.00  0.00           N  
HETATM    7  H1  UNL     1      -1.720  -1.368  -0.595  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.210   0.329  -0.416  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.892  -0.618   1.086  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.491   2.091   0.504  1.00  0.00           H  
HETATM   11  H5  UNL     1       2.984  -1.047  -0.473  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    3    6
CONECT    3    4   10
CONECT    4    5
CONECT    5    6    6   11
END
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SMILES for #<Metabolite:0x00007f1242440cb8>

CC1=CSC=N1
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INCHI for #<Metabolite:0x00007f1242440cb8>

InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3
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Synonyms
ValueSource
4-Methyl thiazoleHMDB
4-Methyl-1,3-thiazoleHMDB
4-Methyl-5H-1,3-thiazoleHMDB
FEMA 3716HMDB
Molecular FormulaC4H5NS
Average Mass99.154
Monoisotopic Mass99.014269855
IUPAC Name4-methyl-1,3-thiazole
Traditional Name4-methylthiazole
CAS Registry Number693-95-8
SMILES
CC1=CSC=N1
InChI Identifier
InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3
InChI KeyQMHIMXFNBOYPND-UHFFFAOYSA-N