Showing metabocard for 2-Isobutylthiazole (MMDBc0033557)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:53:30 UTC
Update Date2022-08-31 22:36:44 UTC
Metabolite IDMMDBc0033557
Metabolite Identification
Common Name2-Isobutylthiazole
Description2-Isobutylthiazole 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. 2-Isobutylthiazole is also reported to be responsible for tomato-leaf aromas in Sauvignon blanc wines. [PMID: 12358442 ]
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1210e54d58>


  Mrv1652309272007402D          

  9  9  0  0  0  0            999 V2000
   -0.3580    0.4826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -0.7869    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1210e54d58>

HMDB0031862
     RDKit          3D
2-(2-Methylpropyl)thiazole
 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.3144    1.1050   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -0.2460   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.1120    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156   -1.2101   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.6586   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567    0.1307   -0.6994 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    0.5064   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.0360    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462   -0.9076    1.4146 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852    1.7672   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    1.0594   -2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202    1.6033   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642   -0.6736   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    0.2371    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    0.5861    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792   -1.1320    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -1.3314   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051   -2.1913   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6102    1.1799   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    0.2516    1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007f1210e54d58>


  Mrv1652309272007402D          

  9  9  0  0  0  0            999 V2000
   -0.3580    0.4826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -0.7869    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033557

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3

> <INCHI_KEY>
CMPVUVUNJQERIT-UHFFFAOYSA-N

> <FORMULA>
C7H11NS

> <MOLECULAR_WEIGHT>
141.234

> <EXACT_MASS>
141.061220047

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.821207621998528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-methylpropyl)-1,3-thiazole

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.1872269353333333

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4295892953012648

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
39.4836

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methylpropyl)-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f1210e54d58>

HMDB0031862
     RDKit          3D
2-(2-Methylpropyl)thiazole
 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.3144    1.1050   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -0.2460   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.1120    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156   -1.2101   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.6586   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567    0.1307   -0.6994 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    0.5064   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.0360    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462   -0.9076    1.4146 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852    1.7672   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    1.0594   -2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202    1.6033   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642   -0.6736   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    0.2371    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    0.5861    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792   -1.1320    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -1.3314   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051   -2.1913   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6102    1.1799   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    0.2516    1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
M  END
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PDB for #<Metabolite:0x00007f1210e54d58>

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  N   UNK     0      -0.668   0.901   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.914  -0.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.438  -1.469   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       0.102  -1.469   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       0.577  -0.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.042   0.471   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.187  -0.559   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.866  -2.065   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.651  -0.083   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    3    1                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    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 #<Metabolite:0x00007f1210e54d58>

COMPND    HMDB0031862
HETATM    1  C1  UNL     1      -1.314   1.105  -0.983  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.545  -0.246  -0.388  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.685  -0.112   1.110  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.416  -1.210  -0.694  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.873  -0.659  -0.130  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.757   0.131  -0.699  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.822   0.506  -0.046  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.957   0.036   1.242  1.00  0.00           C  
HETATM    9  S1  UNL     1       1.546  -0.908   1.415  1.00  0.00           S  
HETATM   10  H1  UNL     1      -0.685   1.767  -0.368  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.918   1.059  -2.019  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.320   1.603  -1.077  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.464  -0.674  -0.840  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.731   0.237   1.530  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.522   0.586   1.326  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.879  -1.132   1.511  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.271  -1.331  -1.779  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.605  -2.191  -0.250  1.00  0.00           H  
HETATM   19  H10 UNL     1       3.610   1.180  -0.483  1.00  0.00           H  
HETATM   20  H11 UNL     1       3.791   0.252   1.936  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4   13
CONECT    3   14   15   16
CONECT    4    5   17   18
CONECT    5    6    6    9
CONECT    6    7
CONECT    7    8    8   19
CONECT    8    9   20
END
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SMILES for #<Metabolite:0x00007f1210e54d58>

CC(C)CC1=NC=CS1
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INCHI for #<Metabolite:0x00007f1210e54d58>

InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3
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Synonyms
ValueSource
2-(2-Methylpropyl)-1,3-thiazoleChEBI
FEMA 3134ChEBI
FEMA no. 3134ChEBI
2-Isobutyl-1,3-thiazoleMeSH
2-(2-Methylpropyl) thiazoleHMDB
2-(2-Methylpropyl)-thiazoleHMDB
2-ISOBUTYL thiazoleHMDB
2-Isobutyl-thiazoleHMDB
2-IsobutylthiazoleHMDB
2-Isobutylthiazole, 8ciHMDB
TetramethylmurexideHMDB
Thiazole, 2-isobutyl- (8ci)HMDB
2-(2-Methylpropyl)thiazoleChEBI
Molecular FormulaC7H11NS
Average Mass141.234
Monoisotopic Mass141.061220047
IUPAC Name2-(2-methylpropyl)-1,3-thiazole
Traditional Name2-(2-methylpropyl)-1,3-thiazole
CAS Registry Number18640-74-9
SMILES
CC(C)CC1=NC=CS1
InChI Identifier
InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3
InChI KeyCMPVUVUNJQERIT-UHFFFAOYSA-N