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Showing metabocard for 5-Methylthiazole (HMDB0033117)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:50 UTC
Update Date2023-02-21 17:23:05 UTC
HMDB IDHMDB0033117
Secondary Accession Numbers
  • HMDB33117
Metabolite Identification
Common Name5-Methylthiazole
Description5-Methylthiazole 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. 5-Methylthiazole has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 5-methylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Methylthiazole.
Structure
Data?1677000185
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033117 (5-Methylthiazole)


  Mrv0541 05061306562D          

  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
    0.9803   -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
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for HMDB0033117 (5-Methylthiazole)

HMDB0033117
     RDKit          3D
5-Methylthiazole
 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.8202   -0.2183    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -0.1455    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    0.9174   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.7455   -0.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -0.4282    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -1.3423    0.3962 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    0.7098   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -0.3664    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -1.0547   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109    1.8851   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -0.7025    0.1284 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  2  0
  5  6  1  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
Download

3D SDF for HMDB0033117 (5-Methylthiazole)


  Mrv0541 05061306562D          

  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
    0.9803   -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
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033117

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN=CS1

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

> <INCHI_KEY>
RLYUNPNLXMSXAX-UHFFFAOYSA-N

> <FORMULA>
C4H5NS

> <MOLECULAR_WEIGHT>
99.154

> <EXACT_MASS>
99.014269855

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.979506404430909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.2778994056666666

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.518311425864198

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
26.3227

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033117 (5-Methylthiazole)

HMDB0033117
     RDKit          3D
5-Methylthiazole
 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.8202   -0.2183    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -0.1455    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    0.9174   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.7455   -0.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -0.4282    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -1.3423    0.3962 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    0.7098   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -0.3664    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -1.0547   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109    1.8851   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -0.7025    0.1284 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  2  0
  5  6  1  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 HMDB0033117 (5-Methylthiazole)

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       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       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    6  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    4    5                                                       
CONECT    3    5    6                                                       
CONECT    4    1    2    6                                                  
CONECT    5    2    3                                                       
CONECT    6    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0033117 (5-Methylthiazole)

COMPND    HMDB0033117
HETATM    1  C1  UNL     1      -1.820  -0.218   0.131  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.317  -0.145   0.064  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.468   0.917  -0.284  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.761   0.746  -0.269  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.260  -0.428   0.076  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.856  -1.342   0.396  1.00  0.00           S  
HETATM    7  H1  UNL     1      -2.191   0.710  -0.334  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.162  -0.366   1.167  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.196  -1.055  -0.510  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.011   1.885  -0.566  1.00  0.00           H  
HETATM   11  H5  UNL     1       3.331  -0.702   0.128  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    3    6
CONECT    3    4   10
CONECT    4    5    5
CONECT    5    6   11
END
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SMILES for HMDB0033117 (5-Methylthiazole)

CC1=CN=CS1
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INCHI for HMDB0033117 (5-Methylthiazole)

InChI=1S/C4H5NS/c1-4-2-5-3-6-4/h2-3H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-Methyl-1,3-thiazoleHMDB
5-Methyl-thiazoleHMDB
Chemical FormulaC4H5NS
Average Molecular Weight99.154
Monoisotopic Molecular Weight99.014269855
IUPAC Name5-methyl-1,3-thiazole
Traditional Name5-methyl-1,3-thiazole
CAS Registry Number3581-89-3
SMILES
CC1=CN=CS1
InChI Identifier
InChI=1S/C4H5NS/c1-4-2-5-3-6-4/h2-3H,1H3
InChI KeyRLYUNPNLXMSXAX-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point141.00 to 142.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility5689 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.739 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.17 g/LALOGPS
logP0.8ALOGPS
logP1.28ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)3.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.32 m³·mol⁻¹ChemAxon
Polarizability9.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+115.17731661259
DarkChem[M-H]-109.07931661259
DeepCCS[M+H]+123.63530932474
DeepCCS[M-H]-121.72330932474
DeepCCS[M-2H]-157.23130932474
DeepCCS[M+Na]+131.37730932474
AllCCS[M+H]+117.732859911
AllCCS[M+H-H2O]+112.732859911
AllCCS[M+NH4]+122.532859911
AllCCS[M+Na]+123.832859911
AllCCS[M-H]-122.532859911
AllCCS[M+Na-2H]-126.332859911
AllCCS[M+HCOO]-130.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-MethylthiazoleCC1=CN=CS11293.8Standard polar33892256
5-MethylthiazoleCC1=CN=CS1794.6Standard non polar33892256
5-MethylthiazoleCC1=CN=CS1841.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-581af201c3abb7d0dea22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methylthiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylthiazole 10V, Positive-QTOFsplash10-0udi-0900000000-0f53f11c8520f5191dee2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylthiazole 20V, Positive-QTOFsplash10-0udi-0900000000-8a9b0caa31536c4ab2b02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylthiazole 40V, Positive-QTOFsplash10-0udi-9300000000-96f2ab555a5320620c232016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylthiazole 10V, Negative-QTOFsplash10-0002-9000000000-05d44610f9a79c3cad042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylthiazole 20V, Negative-QTOFsplash10-0002-9000000000-8bdb868a648441b1311f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylthiazole 40V, Negative-QTOFsplash10-000i-9000000000-44dc2cb08b8705ce72de2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylthiazole 10V, Positive-QTOFsplash10-0udi-0900000000-cd5fa688f140b5e210382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylthiazole 20V, Positive-QTOFsplash10-0udi-6900000000-eee4b29aa322011c96972021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylthiazole 40V, Positive-QTOFsplash10-05g0-9000000000-22db3b2fb1b1d1196fa92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylthiazole 10V, Negative-QTOFsplash10-0002-9000000000-5512a037aeb82c9062c42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylthiazole 20V, Negative-QTOFsplash10-0002-9000000000-f9488128fc1e06acb4cc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylthiazole 40V, Negative-QTOFsplash10-052b-9000000000-3579ee294da1310cd1582021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011117
KNApSAcK IDNot Available
Chemspider ID121625
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound137980
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1211191
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.. .