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Showing metabocard for 4,5-Dimethyl-2-(1-methylethyl)thiazole (HMDB0040074)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:36:57 UTC
Update Date2023-02-21 17:27:37 UTC
HMDB IDHMDB0040074
Secondary Accession Numbers
  • HMDB40074
Metabolite Identification
Common Name4,5-Dimethyl-2-(1-methylethyl)thiazole
Description4,5-Dimethyl-2-(1-methylethyl)thiazole belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 4,5-Dimethyl-2-(1-methylethyl)thiazole has been detected, but not quantified in, several different foods, such as cocoa and cocoa products, cocoa beans (Theobroma cacao), nuts, and potatos (Solanum tuberosum). This could make 4,5-dimethyl-2-(1-methylethyl)thiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4,5-Dimethyl-2-(1-methylethyl)thiazole.
Structure
Data?1677000457
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040074 (4,5-Dimethyl-2-(1-methylethyl)thiazole)


  Mrv0541 05061311362D          

 10 10  0  0  0  0            999 V2000
   -1.1501   -0.7365    0.0000 C   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
    2.0198    0.8843    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
   -0.3297   -0.8227    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
    0.5678    1.1143    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
    0.9803   -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
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0040074 (4,5-Dimethyl-2-(1-methylethyl)thiazole)

HMDB0040074
     RDKit          3D
4,5-Dimethyl-2-(1-methylethyl)thiazole
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.4522   -1.9301    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -0.8172    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815   -1.0043    0.3256 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765   -0.0157    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.0682    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316    0.2486   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    0.9520    1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    1.2457   -0.4077 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    0.4174   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108    0.8884   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -2.9246    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -1.8334   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639   -1.8495    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -1.0538    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816   -0.6146   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    1.1213   -1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578    0.5528   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    1.0416    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    1.9129    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853    0.6268    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8553    0.8483    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    0.3067   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    1.9490   -1.0526 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  1  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
  9  2  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
M  END
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3D SDF for HMDB0040074 (4,5-Dimethyl-2-(1-methylethyl)thiazole)


  Mrv0541 05061311362D          

 10 10  0  0  0  0            999 V2000
   -1.1501   -0.7365    0.0000 C   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
    2.0198    0.8843    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
   -0.3297   -0.8227    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
    0.5678    1.1143    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
    0.9803   -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
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040074

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=NC(C)=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NS/c1-5(2)8-9-6(3)7(4)10-8/h5H,1-4H3

> <INCHI_KEY>
GDYKEHYOOVICQZ-UHFFFAOYSA-N

> <FORMULA>
C8H13NS

> <MOLECULAR_WEIGHT>
155.261

> <EXACT_MASS>
155.076870111

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.22689889377829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dimethyl-2-(propan-2-yl)-1,3-thiazole

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.775856430666666

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.759865868744892

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
44.55630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropyl-4,5-dimethyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040074 (4,5-Dimethyl-2-(1-methylethyl)thiazole)

HMDB0040074
     RDKit          3D
4,5-Dimethyl-2-(1-methylethyl)thiazole
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.4522   -1.9301    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -0.8172    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815   -1.0043    0.3256 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765   -0.0157    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.0682    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316    0.2486   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    0.9520    1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    1.2457   -0.4077 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    0.4174   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108    0.8884   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -2.9246    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -1.8334   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639   -1.8495    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -1.0538    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816   -0.6146   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    1.1213   -1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578    0.5528   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    1.0416    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    1.9129    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853    0.6268    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8553    0.8483    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    0.3067   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    1.9490   -1.0526 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  1  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
  9  2  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
M  END
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PDB for HMDB0040074 (4,5-Dimethyl-2-(1-methylethyl)thiazole)

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      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   10  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    7                                                            
CONECT    5    1    2    8                                                  
CONECT    6    3    7    9                                                  
CONECT    7    4    6   10                                                  
CONECT    8    5    9   10                                                  
CONECT    9    6    8                                                       
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0040074 (4,5-Dimethyl-2-(1-methylethyl)thiazole)

COMPND    HMDB0040074
HETATM    1  C1  UNL     1      -2.452  -1.930   0.282  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.441  -0.817   0.080  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.182  -1.004   0.326  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.677  -0.016   0.140  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.142  -0.068   0.374  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.932   0.249  -0.866  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.515   0.952   1.450  1.00  0.00           C  
HETATM    8  S1  UNL     1      -0.325   1.246  -0.408  1.00  0.00           S  
HETATM    9  C7  UNL     1      -1.830   0.417  -0.369  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.211   0.888  -0.723  1.00  0.00           C  
HETATM   11  H1  UNL     1      -1.983  -2.925   0.177  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.249  -1.833  -0.483  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.864  -1.850   1.293  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.449  -1.054   0.731  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.082  -0.615  -1.529  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.525   1.121  -1.392  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.958   0.553  -0.516  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.714   1.042   2.189  1.00  0.00           H  
HETATM   19  H9  UNL     1       2.642   1.913   0.929  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.485   0.627   1.875  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.855   0.848   0.169  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.606   0.307  -1.581  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.123   1.949  -1.053  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    9    9
CONECT    3    4    4
CONECT    4    5    8
CONECT    5    6    7   14
CONECT    6   15   16   17
CONECT    7   18   19   20
CONECT    8    9
CONECT    9   10
CONECT   10   21   22   23
END
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SMILES for HMDB0040074 (4,5-Dimethyl-2-(1-methylethyl)thiazole)

CC(C)C1=NC(C)=C(C)S1
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INCHI for HMDB0040074 (4,5-Dimethyl-2-(1-methylethyl)thiazole)

InChI=1S/C8H13NS/c1-5(2)8-9-6(3)7(4)10-8/h5H,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-iso-Propyl-4,5-dimethylthiazoleHMDB
2-Isopropyl-4,5-dimethyl-1,3-thiazoleHMDB
2-Isopropyl-4,5-dimethylthiazoleHMDB
4,5-Dimethyl-2-(1-methylethyl)thiazole, 9ciHMDB
4,5-Dimethyl-2-isopropyl-thiazoleHMDB
Thiazole, 4,5-dimethyl-2-isopropylHMDB
Chemical FormulaC8H13NS
Average Molecular Weight155.261
Monoisotopic Molecular Weight155.076870111
IUPAC Name4,5-dimethyl-2-(propan-2-yl)-1,3-thiazole
Traditional Name2-isopropyl-4,5-dimethyl-1,3-thiazole
CAS Registry Number53498-30-9
SMILES
CC(C)C1=NC(C)=C(C)S1
InChI Identifier
InChI=1S/C8H13NS/c1-5(2)8-9-6(3)7(4)10-8/h5H,1-4H3
InChI KeyGDYKEHYOOVICQZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4,5-trisubstituted thiazoles
Alternative Parents
Substituents
  • 2,4,5-trisubstituted 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
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
Water Solubility0.27 g/LALOGPS
logP2.93ALOGPS
logP2.78ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)3.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.56 m³·mol⁻¹ChemAxon
Polarizability18.23 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]+132.29431661259
DarkChem[M-H]-129.5331661259
DeepCCS[M+H]+143.46730932474
DeepCCS[M-H]-140.89730932474
DeepCCS[M-2H]-176.75930932474
DeepCCS[M+Na]+152.12830932474
AllCCS[M+H]+130.032859911
AllCCS[M+H-H2O]+125.832859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.132859911
AllCCS[M-H]-132.532859911
AllCCS[M+Na-2H]-134.432859911
AllCCS[M+HCOO]-136.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4,5-Dimethyl-2-(1-methylethyl)thiazoleCC(C)C1=NC(C)=C(C)S11420.0Standard polar33892256
4,5-Dimethyl-2-(1-methylethyl)thiazoleCC(C)C1=NC(C)=C(C)S11089.7Standard non polar33892256
4,5-Dimethyl-2-(1-methylethyl)thiazoleCC(C)C1=NC(C)=C(C)S11119.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dimethyl-2-(1-methylethyl)thiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-06rf-8900000000-54ae4ec868415af17a772017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dimethyl-2-(1-methylethyl)thiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dimethyl-2-(1-methylethyl)thiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-5900000000-eeb7fcf692a6295cfc662015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-(1-methylethyl)thiazole 10V, Positive-QTOFsplash10-0a4i-0900000000-1eccf8e64fcf82e31e572017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-(1-methylethyl)thiazole 20V, Positive-QTOFsplash10-0a4i-0900000000-3af90dbd12d4278c04d82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-(1-methylethyl)thiazole 40V, Positive-QTOFsplash10-0aou-9100000000-013a2c47b30e6100f67f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-(1-methylethyl)thiazole 10V, Negative-QTOFsplash10-0udi-1900000000-51ef66b862f1529a6f742017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-(1-methylethyl)thiazole 20V, Negative-QTOFsplash10-0udi-0900000000-af9bf258bb7c42d51d672017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-(1-methylethyl)thiazole 40V, Negative-QTOFsplash10-000i-9000000000-4af1d89f63246a6b473a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-(1-methylethyl)thiazole 10V, Negative-QTOFsplash10-0udi-0900000000-e36e4d7c974cfba99a422021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-(1-methylethyl)thiazole 20V, Negative-QTOFsplash10-0udi-5900000000-4ff83dbe9712062b689c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-(1-methylethyl)thiazole 40V, Negative-QTOFsplash10-08fr-9700000000-d059475d3c469e1febe92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-(1-methylethyl)thiazole 10V, Positive-QTOFsplash10-0a4i-1900000000-73aed7ae647abf035a0a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-(1-methylethyl)thiazole 20V, Positive-QTOFsplash10-0a4l-7900000000-8c56da8a95f3f924235f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-(1-methylethyl)thiazole 40V, Positive-QTOFsplash10-0pc3-9100000000-fa507e33492a8999bf442021-09-25Wishart 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
  • Membrane
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 IDFDB019761
KNApSAcK IDNot Available
Chemspider ID37256
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound40787
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .