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Showing metabocard for 5-Ethyl-2-methylthiazole (HMDB0040096)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:38:08 UTC
Update Date2023-02-21 17:27:41 UTC
HMDB IDHMDB0040096
Secondary Accession Numbers
  • HMDB40096
Metabolite Identification
Common Name5-Ethyl-2-methylthiazole
Description5-Ethyl-2-methylthiazole belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. 2,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 and 5 only. 5-Ethyl-2-methylthiazole has been detected, but not quantified in, several different foods, such as mushrooms, coffee and coffee products, oyster mushrooms (Pleurotus ostreatus), common mushrooms (Agaricus bisporus), and arabica coffees (Coffea arabica). This could make 5-ethyl-2-methylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Ethyl-2-methylthiazole.
Structure
Data?1677000460
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040096 (5-Ethyl-2-methylthiazole)


  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 HMDB0040096 (5-Ethyl-2-methylthiazole)

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 HMDB0040096 (5-Ethyl-2-methylthiazole)


  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>
HMDB0040096

> <DATABASE_NAME>
hmdb

> <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 HMDB0040096 (5-Ethyl-2-methylthiazole)

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 HMDB0040096 (5-Ethyl-2-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       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 HMDB0040096 (5-Ethyl-2-methylthiazole)

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 HMDB0040096 (5-Ethyl-2-methylthiazole)

CCC1=CN=C(C)S1
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INCHI for HMDB0040096 (5-Ethyl-2-methylthiazole)

InChI=1S/C6H9NS/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-5-ethylthiazoleHMDB
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
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. 2,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,5-disubstituted thiazoles
Alternative Parents
Substituents
  • 2,5-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • 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 role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point124 °CNot Available
Boiling Point170.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility591.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.427 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.24 g/LALOGPS
logP2.32ALOGPS
logP1.85ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)4.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.29 m³·mol⁻¹ChemAxon
Polarizability14.12 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]+124.52231661259
DarkChem[M-H]-121.61631661259
DeepCCS[M+H]+132.4430932474
DeepCCS[M-H]-130.25430932474
DeepCCS[M-2H]-166.03130932474
DeepCCS[M+Na]+140.93930932474
AllCCS[M+H]+124.532859911
AllCCS[M+H-H2O]+119.932859911
AllCCS[M+NH4]+128.932859911
AllCCS[M+Na]+130.132859911
AllCCS[M-H]-129.332859911
AllCCS[M+Na-2H]-132.032859911
AllCCS[M+HCOO]-135.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Ethyl-2-methylthiazoleCCC1=CN=C(C)S11340.2Standard polar33892256
5-Ethyl-2-methylthiazoleCCC1=CN=C(C)S1974.3Standard non polar33892256
5-Ethyl-2-methylthiazoleCCC1=CN=C(C)S11010.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Ethyl-2-methylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-7900000000-db2b97c35f396d1b42892016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Ethyl-2-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-Ethyl-2-methylthiazole 10V, Positive-QTOFsplash10-004i-0900000000-49be15db073405d494952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylthiazole 20V, Positive-QTOFsplash10-004i-1900000000-5a8b9509f4e5992459cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylthiazole 40V, Positive-QTOFsplash10-0udi-9100000000-d84ab52c4f74f4f961442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylthiazole 10V, Negative-QTOFsplash10-004i-8900000000-fb4dbd8771cd3ae858ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylthiazole 20V, Negative-QTOFsplash10-004i-6900000000-6274c51b42c281a2f0c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylthiazole 40V, Negative-QTOFsplash10-0a59-9000000000-77435b53a337f25cce7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylthiazole 10V, Positive-QTOFsplash10-004i-0900000000-04246cffcd77118f3bf32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylthiazole 20V, Positive-QTOFsplash10-004i-3900000000-f714eb303658c94c132c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylthiazole 40V, Positive-QTOFsplash10-0pb9-9100000000-9dbee6bb63c077b5e94e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylthiazole 10V, Negative-QTOFsplash10-004i-6900000000-a13581d18e74abebcc282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylthiazole 20V, Negative-QTOFsplash10-0a6u-9200000000-78a9f0cab084db3287262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylthiazole 40V, Negative-QTOFsplash10-0a4l-9000000000-be523bc71fd4c15b98642021-09-22Wishart 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 IDFDB019783
KNApSAcK IDNot Available
Chemspider ID453350
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519732
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583841
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.. .