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Showing metabocard for 4-Methylthiazole (HMDB0033116)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:53:49 UTC
Update Date2023-02-21 17:23:05 UTC
HMDB IDHMDB0033116
Secondary Accession Numbers
  • HMDB33116
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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033116 (4-Methylthiazole)

  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 HMDB0033116 (4-Methylthiazole)

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 HMDB0033116 (4-Methylthiazole)

  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>
HMDB0033116

> <DATABASE_NAME>
hmdb

> <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 HMDB0033116 (4-Methylthiazole)

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 HMDB0033116 (4-Methylthiazole)

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 HMDB0033116 (4-Methylthiazole)

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 HMDB0033116 (4-Methylthiazole)

CC1=CSC=N1
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INCHI for HMDB0033116 (4-Methylthiazole)

InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Methyl thiazoleHMDB
4-Methyl-1,3-thiazoleHMDB
4-Methyl-5H-1,3-thiazoleHMDB
FEMA 3716HMDB
Chemical FormulaC4H5NS
Average Molecular Weight99.154
Monoisotopic Molecular Weight99.014269855
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
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct ParentThiazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiazole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point133.00 to 134.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility17460 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.97Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Treated celiac disease		 details
Associated Disorders and Diseases
Disease References
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011116
KNApSAcK IDC00016314
Chemspider ID12224
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12748
PDB IDNot Available
ChEBI ID35626
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037611
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .