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Showing metabocard for 4-Butyl-2,5-dimethylthiazole (HMDB0040076)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:37:05 UTC
Update Date2023-02-21 17:27:37 UTC
HMDB IDHMDB0040076
Secondary Accession Numbers
  • HMDB40076
Metabolite Identification
Common Name4-Butyl-2,5-dimethylthiazole
Description4-Butyl-2,5-dimethylthiazole 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-Butyl-2,5-dimethylthiazole has been detected, but not quantified in, nuts and potatos (Solanum tuberosum). This could make 4-butyl-2,5-dimethylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Butyl-2,5-dimethylthiazole.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040076 (4-Butyl-2,5-dimethylthiazole)


  Mrv0541 05061311362D          

 11 11  0  0  0  0            999 V2000
    1.9967    3.5893    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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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
   -0.0997    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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040076 (4-Butyl-2,5-dimethylthiazole)

HMDB0040076
     RDKit          3D
4-Butyl-2,5-dimethylthiazole
 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.0055   -1.2797    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -1.0877    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    0.3130   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    0.5433   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    0.4241   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -0.6113   -0.6431 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.6644    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -1.7655    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534    0.8383    0.9264 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    1.4476    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319    2.7529    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -1.0015    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -2.3378    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221   -0.5925    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -1.0978    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -1.8747   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    1.0837    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    0.2984   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    1.5257   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -0.2087   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -1.8367   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026   -1.5528    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538   -2.6955    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428    3.5372    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    3.0573   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084    2.7851    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10  5  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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3D SDF for HMDB0040076 (4-Butyl-2,5-dimethylthiazole)


  Mrv0541 05061311362D          

 11 11  0  0  0  0            999 V2000
    1.9967    3.5893    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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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
   -0.0997    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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040076

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1=C(C)SC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NS/c1-4-5-6-9-7(2)11-8(3)10-9/h4-6H2,1-3H3

> <INCHI_KEY>
RNDHWFULLIRXAI-UHFFFAOYSA-N

> <FORMULA>
C9H15NS

> <MOLECULAR_WEIGHT>
169.287

> <EXACT_MASS>
169.092520175

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.356776230647387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-butyl-2,5-dimethyl-1,3-thiazole

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.1220074823333333

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.8970767575356393

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
49.1838

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040076 (4-Butyl-2,5-dimethylthiazole)

HMDB0040076
     RDKit          3D
4-Butyl-2,5-dimethylthiazole
 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.0055   -1.2797    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -1.0877    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    0.3130   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    0.5433   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    0.4241   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -0.6113   -0.6431 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.6644    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -1.7655    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534    0.8383    0.9264 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    1.4476    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319    2.7529    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -1.0015    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -2.3378    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221   -0.5925    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -1.0978    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -1.8747   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    1.0837    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    0.2984   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    1.5257   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -0.2087   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -1.8367   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026   -1.5528    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538   -2.6955    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428    3.5372    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    3.0573   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084    2.7851    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10  5  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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PDB for HMDB0040076 (4-Butyl-2,5-dimethylthiazole)

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       3.727   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   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  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    2    9   11                                                  
CONECT    8    3   10   11                                                  
CONECT    9    6    7   10                                                  
CONECT   10    8    9                                                       
CONECT   11    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0040076 (4-Butyl-2,5-dimethylthiazole)

COMPND    HMDB0040076
HETATM    1  C1  UNL     1      -3.006  -1.280   0.830  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.735  -1.088   0.007  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.744   0.313  -0.619  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.511   0.543  -1.437  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.754   0.424  -0.600  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.530  -0.611  -0.643  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.615  -0.664   0.103  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.646  -1.766   0.203  1.00  0.00           C  
HETATM    9  S1  UNL     1       2.553   0.838   0.926  1.00  0.00           S  
HETATM   10  C8  UNL     1       1.109   1.448   0.245  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.432   2.753   0.515  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.891  -1.002   0.196  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.053  -2.338   1.123  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.022  -0.592   1.694  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.889  -1.098   0.720  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.666  -1.875  -0.740  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.956   1.084   0.115  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.597   0.298  -1.342  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.553   1.526  -1.932  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.519  -0.209  -2.254  1.00  0.00           H  
HETATM   21  H10 UNL     1       4.162  -1.837  -0.773  1.00  0.00           H  
HETATM   22  H11 UNL     1       4.303  -1.553   1.044  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.054  -2.696   0.319  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.243   3.537   0.601  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.150   3.057  -0.378  1.00  0.00           H  
HETATM   26  H15 UNL     1      -0.108   2.785   1.456  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   10   10
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   21   22   23
CONECT    9   10
CONECT   10   11
CONECT   11   24   25   26
END
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SMILES for HMDB0040076 (4-Butyl-2,5-dimethylthiazole)

CCCCC1=C(C)SC(C)=N1
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INCHI for HMDB0040076 (4-Butyl-2,5-dimethylthiazole)

InChI=1S/C9H15NS/c1-4-5-6-9-7(2)11-8(3)10-9/h4-6H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H15NS
Average Molecular Weight169.287
Monoisotopic Molecular Weight169.092520175
IUPAC Name4-butyl-2,5-dimethyl-1,3-thiazole
Traditional Name4-butyl-2,5-dimethyl-1,3-thiazole
CAS Registry Number41981-77-5
SMILES
CCCCC1=C(C)SC(C)=N1
InChI Identifier
InChI=1S/C9H15NS/c1-4-5-6-9-7(2)11-8(3)10-9/h4-6H2,1-3H3
InChI KeyRNDHWFULLIRXAI-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 Solubility0.088 g/LALOGPS
logP3.88ALOGPS
logP3.12ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.18 m³·mol⁻¹ChemAxon
Polarizability20.36 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.39931661259
DarkChem[M-H]-134.63331661259
DeepCCS[M+H]+152.40130932474
DeepCCS[M-H]-148.37930932474
DeepCCS[M-2H]-185.73830932474
DeepCCS[M+Na]+161.47330932474
AllCCS[M+H]+135.732859911
AllCCS[M+H-H2O]+131.532859911
AllCCS[M+NH4]+139.632859911
AllCCS[M+Na]+140.832859911
AllCCS[M-H]-142.932859911
AllCCS[M+Na-2H]-144.532859911
AllCCS[M+HCOO]-146.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Butyl-2,5-dimethylthiazoleCCCCC1=C(C)SC(C)=N11557.8Standard polar33892256
4-Butyl-2,5-dimethylthiazoleCCCCC1=C(C)SC(C)=N11246.0Standard non polar33892256
4-Butyl-2,5-dimethylthiazoleCCCCC1=C(C)SC(C)=N11268.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Butyl-2,5-dimethylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-8900000000-a061d512f0d8a0ef578f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Butyl-2,5-dimethylthiazole 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 - 4-Butyl-2,5-dimethylthiazole 10V, Positive-QTOFsplash10-00di-0900000000-a2b8708a3d4680c868ae2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Butyl-2,5-dimethylthiazole 20V, Positive-QTOFsplash10-00di-1900000000-635a6d460b17873421fc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Butyl-2,5-dimethylthiazole 40V, Positive-QTOFsplash10-00ko-9100000000-b87492259dda5e0250462017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Butyl-2,5-dimethylthiazole 10V, Negative-QTOFsplash10-014i-5900000000-f9fd002871daf378c3532017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Butyl-2,5-dimethylthiazole 20V, Negative-QTOFsplash10-014i-0900000000-dc370375d6c08cf320082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Butyl-2,5-dimethylthiazole 40V, Negative-QTOFsplash10-0a59-9000000000-5429ceee9b6fdd94fe322017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Butyl-2,5-dimethylthiazole 10V, Negative-QTOFsplash10-014i-0900000000-18e4b85179f0937023622021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Butyl-2,5-dimethylthiazole 20V, Negative-QTOFsplash10-014i-1900000000-c6b72b1f3bbada14191f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Butyl-2,5-dimethylthiazole 40V, Negative-QTOFsplash10-0a4i-9500000000-63c0d7c08eb4b60573622021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Butyl-2,5-dimethylthiazole 10V, Positive-QTOFsplash10-00di-0900000000-8598cabec3c3127ca0682021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Butyl-2,5-dimethylthiazole 20V, Positive-QTOFsplash10-004l-2900000000-7c55d90b2a71332390d62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Butyl-2,5-dimethylthiazole 40V, Positive-QTOFsplash10-02t9-9300000000-9f4078f7c8f67ec57b8c2021-09-24Wishart 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 IDFDB019763
KNApSAcK IDNot Available
Chemspider ID505351
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound581380
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.. .