Showing metabocard for 4,5-Dimethyl-2-propylthiazole (MMDBc0033523)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:52:08 UTC
Update Date2024-04-30 20:11:45 UTC
Metabolite IDMMDBc0033523
Metabolite Identification
Common Name4,5-Dimethyl-2-propylthiazole
Description4,5-Dimethyl-2-propylthiazole is a thiazole, a type of nitrogenous heterocycle compound. Thiazoles are found in different processed foods and are the products of the Maillard reaction, which involves an amino acid and a reducing sugar. Thiazoles are volatile compounds responsible for popcorn, roasted, and peanuts aromas. [PMID: 12358442 ]
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007feca27d4088>


  Mrv0541 05061311362D          

 10 10  0  0  0  0            999 V2000
   -1.6351   -1.4039    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
   -1.1501   -0.7365    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
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  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 #<Metabolite:0x00007feca27d4088>

HMDB0040073
     RDKit          3D
4,5-Dimethyl-2-propylthiazole
 23 23  0  0  0  0  0  0  0  0999 V2000
   -4.1017   -0.2710   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -0.4945   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734    0.0787    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   -0.1187    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419    0.7143   -0.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975    0.4142   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    1.3312   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -0.7774    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -1.3538    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -1.3988    0.9994 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503   -0.1522    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    0.6658   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -1.1309   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108   -1.5841   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580    0.0183   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -0.4495    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    1.1634    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349    1.8338    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226    2.0756   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    0.7228   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -1.1330   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -0.9382    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -2.4459    0.5685 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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3D SDF for #<Metabolite:0x00007feca27d4088>


  Mrv0541 05061311362D          

 10 10  0  0  0  0            999 V2000
   -1.6351   -1.4039    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
   -1.1501   -0.7365    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
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  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>
MMDBc0033523

> <DATABASE_NAME>
MIME

> <SMILES>
CCCC1=NC(C)=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NS/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3

> <INCHI_KEY>
VCGGTZJUUXVOOJ-UHFFFAOYSA-N

> <FORMULA>
C8H13NS

> <MOLECULAR_WEIGHT>
155.261

> <EXACT_MASS>
155.076870111

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.40176019218371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.677438817333333

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.846119731599012

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
44.5828

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007feca27d4088>

HMDB0040073
     RDKit          3D
4,5-Dimethyl-2-propylthiazole
 23 23  0  0  0  0  0  0  0  0999 V2000
   -4.1017   -0.2710   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -0.4945   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734    0.0787    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   -0.1187    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419    0.7143   -0.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975    0.4142   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    1.3312   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -0.7774    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -1.3538    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -1.3988    0.9994 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503   -0.1522    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    0.6658   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -1.1309   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108   -1.5841   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580    0.0183   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -0.4495    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    1.1634    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349    1.8338    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226    2.0756   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    0.7228   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -1.1330   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -0.9382    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -2.4459    0.5685 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for #<Metabolite:0x00007feca27d4088>

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      -3.052  -2.621   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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.147  -1.375   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    4                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    1    5                                                       
CONECT    5    4    8                                                       
CONECT    6    2    7    9                                                  
CONECT    7    3    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 #<Metabolite:0x00007feca27d4088>

COMPND    HMDB0040073
HETATM    1  C1  UNL     1      -4.102  -0.271  -0.244  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.639  -0.494  -0.472  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.873   0.079   0.712  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.400  -0.119   0.534  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.442   0.714  -0.055  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.697   0.414  -0.139  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.704   1.331  -0.803  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.108  -0.777   0.398  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.499  -1.354   0.431  1.00  0.00           C  
HETATM   10  S1  UNL     1       0.626  -1.399   0.999  1.00  0.00           S  
HETATM   11  H1  UNL     1      -4.350  -0.152   0.846  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.475   0.666  -0.751  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.691  -1.131  -0.631  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.411  -1.584  -0.486  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.258   0.018  -1.390  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.197  -0.450   1.637  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.062   1.163   0.830  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.235   1.834   0.025  1.00  0.00           H  
HETATM   19  H9  UNL     1       2.223   2.076  -1.446  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.455   0.723  -1.351  1.00  0.00           H  
HETATM   21  H11 UNL     1       3.989  -1.133  -0.524  1.00  0.00           H  
HETATM   22  H12 UNL     1       4.054  -0.938   1.313  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.425  -2.446   0.568  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5    5   10
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   18   19   20
CONECT    8    9   10
CONECT    9   21   22   23
END
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SMILES for #<Metabolite:0x00007feca27d4088>

CCCC1=NC(C)=C(C)S1
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INCHI for #<Metabolite:0x00007feca27d4088>

InChI=1S/C8H13NS/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3
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Synonyms
ValueSource
2-Propyl-4,5-dimethyi-thiazoleHMDB
4,5-Dimethyl-2-propyl-1,3-thiazoleHMDB
4,5-Dimethyl-2-propyl-thiazoleHMDB
Molecular FormulaC8H13NS
Average Mass155.261
Monoisotopic Mass155.076870111
IUPAC Name4,5-dimethyl-2-propyl-1,3-thiazole
Traditional Name4,5-dimethyl-2-propyl-1,3-thiazole
CAS Registry Number41981-72-0
SMILES
CCCC1=NC(C)=C(C)S1
InChI Identifier
InChI=1S/C8H13NS/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3
InChI KeyVCGGTZJUUXVOOJ-UHFFFAOYSA-N