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Showing metabocard for 2-Acetyl-4-methylthiazole (HMDB0302368)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:15:19 UTC
Update Date2021-09-23 17:15:19 UTC
HMDB IDHMDB0302368
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Acetyl-4-methylthiazole
Description2-acetyl-4-methylthiazole is a member of the class of compounds known as aryl alkyl ketones. Aryl alkyl ketones are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-acetyl-4-methylthiazole is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-acetyl-4-methylthiazole can be found in kohlrabi, which makes 2-acetyl-4-methylthiazole a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302368 (2-Acetyl-4-methylthiazole)


  Mrv0541 02241221012D          

  9  9  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
    0.5678    1.1143    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
    0.9803   -0.1553    0.0000 S   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
   -0.0997    0.6294    0.0000 N   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
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0302368 (2-Acetyl-4-methylthiazole)

HMDB0302368
     RDKit          3D
2-Acetyl-4-methylthiazole
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.9038   -0.4243    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.7567    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    1.7907    1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    0.7350    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -0.2381    0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -0.0416    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -1.1044   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    1.1890    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    2.0006    1.0359 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -0.4488    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -1.3803    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -0.2928   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166   -0.6362   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   -1.5877    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -1.8619   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    1.5441    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  7 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0302368 (2-Acetyl-4-methylthiazole)


  Mrv0541 02241221012D          

  9  9  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
    0.5678    1.1143    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
    0.9803   -0.1553    0.0000 S   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
   -0.0997    0.6294    0.0000 N   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
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302368

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=NC(C)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NOS/c1-4-3-9-6(7-4)5(2)8/h3H,1-2H3

> <INCHI_KEY>
QPUIPSFYQGKAFL-UHFFFAOYSA-N

> <FORMULA>
C6H7NOS

> <MOLECULAR_WEIGHT>
141.191

> <EXACT_MASS>
141.024834541

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.365367744033193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-methyl-1,3-thiazol-2-yl)ethan-1-one

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.6986011713333333

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.846175163485707

> <JCHEM_PKA_STRONGEST_BASIC>
0.4780334925875462

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
35.7379

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-methyl-1,3-thiazol-2-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302368 (2-Acetyl-4-methylthiazole)

HMDB0302368
     RDKit          3D
2-Acetyl-4-methylthiazole
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.9038   -0.4243    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.7567    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    1.7907    1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    0.7350    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -0.2381    0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -0.0416    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -1.1044   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    1.1890    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    2.0006    1.0359 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -0.4488    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -1.3803    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -0.2928   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166   -0.6362   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   -1.5877    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -1.8619   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    1.5441    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  7 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0302368 (2-Acetyl-4-methylthiazole)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0302368 (2-Acetyl-4-methylthiazole)

COMPND    HMDB0302368
HETATM    1  C1  UNL     1       2.904  -0.424   0.255  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.097   0.757   0.645  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.713   1.791   1.002  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.633   0.735   0.621  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.196  -0.238   0.282  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.477  -0.042   0.333  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.495  -1.104  -0.039  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.919   1.189   0.744  1.00  0.00           C  
HETATM    9  S1  UNL     1      -0.432   2.001   1.036  1.00  0.00           S  
HETATM   10  H1  UNL     1       3.867  -0.449   0.781  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.392  -1.380   0.462  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.134  -0.293  -0.840  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.317  -0.636  -0.638  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.904  -1.588   0.865  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.039  -1.862  -0.707  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.959   1.544   0.852  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5    5    9
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   13   14   15
CONECT    8    9   16
END
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SMILES for HMDB0302368 (2-Acetyl-4-methylthiazole)

CC(=O)C1=NC(C)=CS1
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INCHI for HMDB0302368 (2-Acetyl-4-methylthiazole)

InChI=1S/C6H7NOS/c1-4-3-9-6(7-4)5(2)8/h3H,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H7NOS
Average Molecular Weight141.191
Monoisotopic Molecular Weight141.024834541
IUPAC Name1-(4-methyl-1,3-thiazol-2-yl)ethan-1-one
Traditional Name1-(4-methyl-1,3-thiazol-2-yl)ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1=NC(C)=CS1
InChI Identifier
InChI=1S/C6H7NOS/c1-4-3-9-6(7-4)5(2)8/h3H,1-2H3
InChI KeyQPUIPSFYQGKAFL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • 2,4-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.18ALOGPS
logP0.7ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)13.85ChemAxon
pKa (Strongest Basic)0.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.74 m³·mol⁻¹ChemAxon
Polarizability14.37 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
AllCCS[M+H]+127.89432859911
AllCCS[M+H-H2O]+123.41332859911
AllCCS[M+Na]+133.2832859911
AllCCS[M+NH4]+132.07432859911
AllCCS[M-H]-127.00832859911
AllCCS[M+Na-2H]-129.19132859911
AllCCS[M+HCOO]-131.63232859911
DeepCCS[M+H]+130.06930932474
DeepCCS[M-H]-127.74630932474
DeepCCS[M-2H]-163.7430932474
DeepCCS[M+Na]+138.65930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4-methylthiazole 10V, Positive-QTOFsplash10-0006-0900000000-3c34d0e53f415b1ce3752016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4-methylthiazole 20V, Positive-QTOFsplash10-0006-0900000000-4ea8b8eb47ac062f3cf72016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4-methylthiazole 40V, Positive-QTOFsplash10-00di-9700000000-fd3c81f70cf5d983deef2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4-methylthiazole 10V, Negative-QTOFsplash10-0006-1900000000-70c2f5417848af1b088e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4-methylthiazole 20V, Negative-QTOFsplash10-0005-9400000000-974184c47f77b4915f582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4-methylthiazole 40V, Negative-QTOFsplash10-00di-9000000000-9d378a4ec76daa29e8d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4-methylthiazole 10V, Positive-QTOFsplash10-0006-1900000000-d8d8c76667c2deb085ff2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4-methylthiazole 20V, Positive-QTOFsplash10-006y-9600000000-7e146f6c68a8d647003f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4-methylthiazole 40V, Positive-QTOFsplash10-001i-9000000000-1ffacce8316c50b63ea32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4-methylthiazole 10V, Negative-QTOFsplash10-0002-9100000000-7650ba553296c45bd2ad2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4-methylthiazole 20V, Negative-QTOFsplash10-00xr-9000000000-e47f7b42ddb055f96ddd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4-methylthiazole 40V, Negative-QTOFsplash10-00xs-9000000000-5c00f43686c93ef8c39c2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB004305
KNApSAcK IDNot Available
Chemspider ID4482312
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5324797
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available