Showing metabocard for 2-Acetylthiazole (MMDBc0033554)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:53:20 UTC
Update Date2024-09-29 10:46:51 UTC
Metabolite IDMMDBc0033554
Metabolite Identification
Common Name2-Acetylthiazole
Description2-Acetylthiazole is found in alcoholic beverages. 2-Acetylthiazole is an important flavour component; antioxidant. 2-Acetylthiazole is present in asparagus, kohlrabi, cooked potatoes, roast turkey, raw chicken, cooked beef, pork liver, beer, whisky, heated beans, various mushrooms, rice bran and maize.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f4704a00cb0>


  Mrv0541 05061306492D          

  8  8  0  0  0  0            999 V2000
    1.2822    2.3518    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 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
    0.5678    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
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  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
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f4704a00cb0>

HMDB0032964
     RDKit          3D
2-Acetylthiazole
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.3723   -0.1316    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488    0.5558   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068    1.4063   -1.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    0.2848   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -0.5504    0.8947 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -0.6506    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    0.1310    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.9768   -0.6499 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    0.6520    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -0.7688    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -0.7521   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -1.3419    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    0.1888    0.2991 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  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  6 12  1  0
  7 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007f4704a00cb0>


  Mrv0541 05061306492D          

  8  8  0  0  0  0            999 V2000
    1.2822    2.3518    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 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
    0.5678    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
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  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
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033554

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3

> <INCHI_KEY>
MOMFXATYAINJML-UHFFFAOYSA-N

> <FORMULA>
C5H5NOS

> <MOLECULAR_WEIGHT>
127.164

> <EXACT_MASS>
127.009184477

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.148938248643589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.5672310023333332

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.81249777840626

> <JCHEM_PKA_STRONGEST_BASIC>
0.6195587179816731

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
31.146400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f4704a00cb0>

HMDB0032964
     RDKit          3D
2-Acetylthiazole
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.3723   -0.1316    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488    0.5558   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068    1.4063   -1.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    0.2848   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -0.5504    0.8947 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -0.6506    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    0.1310    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.9768   -0.6499 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    0.6520    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -0.7688    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -0.7521   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -1.3419    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    0.1888    0.2991 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  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  6 12  1  0
  7 13  1  0
M  END
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PDB for #<Metabolite:0x00007f4704a00cb0>

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       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   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       1.060   2.080   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  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       2.306   1.175   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    1    5    7                                                  
CONECT    5    4    6    8                                                  
CONECT    6    2    5                                                       
CONECT    7    4                                                            
CONECT    8    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x00007f4704a00cb0>

COMPND    HMDB0032964
HETATM    1  C1  UNL     1      -2.372  -0.132   0.291  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.249   0.556  -0.365  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.507   1.406  -1.269  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.149   0.285  -0.005  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.626  -0.550   0.895  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.912  -0.651   1.071  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.724   0.131   0.299  1.00  0.00           C  
HETATM    8  S1  UNL     1       1.561   0.977  -0.650  1.00  0.00           S  
HETATM    9  H1  UNL     1      -3.057   0.652   0.717  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.994  -0.769   1.127  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.970  -0.752  -0.429  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.348  -1.342   1.817  1.00  0.00           H  
HETATM   13  H5  UNL     1       3.828   0.189   0.299  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    4
CONECT    4    5    5    8
CONECT    5    6
CONECT    6    7    7   12
CONECT    7    8   13
END
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SMILES for #<Metabolite:0x00007f4704a00cb0>

CC(=O)C1=NC=CS1
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INCHI for #<Metabolite:0x00007f4704a00cb0>

InChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
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Synonyms
ValueSource
1-(1,3-Thiazol-2-yl)ethanoneHMDB
1-(2-Thiazolyl)-ethanoneHMDB
1-(2-Thiazolyl)ethanone, 9ciHMDB
1-Thiazol-2-yl-ethanoneHMDB
2-AcetylthiazolHMDB
3,3'-DICARBOXYDIPHENYLMETHANEHMDB
FEMA 3328HMDB
Ketone, methyl 2-thiazolylHMDB
Methyl 2-thiazolyl ketone, 8ciHMDB
Thiazole, 2-acetylHMDB
Molecular FormulaC5H5NOS
Average Mass127.164
Monoisotopic Mass127.009184477
IUPAC Name1-(1,3-thiazol-2-yl)ethan-1-one
Traditional Name1-(1,3-thiazol-2-yl)ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1=NC=CS1
InChI Identifier
InChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
InChI KeyMOMFXATYAINJML-UHFFFAOYSA-N