Showing metabocard for 4-Mercapto-4-methylpentan-2-one (MMDBc0033450)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:49:06 UTC
Update Date2022-08-31 22:36:12 UTC
Metabolite IDMMDBc0033450
Metabolite Identification
Common Name4-Mercapto-4-methylpentan-2-one
Description4-Mercapto-4-methyl-2-pentanone is found in alcoholic beverages. 4-Mercapto-4-methyl-2-pentanone is present in Sauvignon wine
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f124094e680>


  Mrv0541 05061305582D          

  8  7  0  0  0  0            999 V2000
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f124094e680>

HMDB0031519
     RDKit          3D
4-Mercapto-4-methyl-2-pentanone
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.9275    0.2335    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    0.4343    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    1.2249    1.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   -0.3601   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082   -0.0847    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -0.9773   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329    1.3244   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980   -0.5912    1.7851 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430   -0.7797   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820    0.2948    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026    1.0364   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318   -0.1871   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.4363   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864   -2.0464   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -0.7386   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -0.6601   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    2.0597   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897    1.5980    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    1.4255   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -1.7701    1.8138 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  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007f124094e680>


  Mrv0541 05061305582D          

  8  7  0  0  0  0            999 V2000
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033450

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)CC(C)(C)S

> <INCHI_IDENTIFIER>
InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

> <INCHI_KEY>
QRNZMFDCKKEPSX-UHFFFAOYSA-N

> <FORMULA>
C6H12OS

> <MOLECULAR_WEIGHT>
132.224

> <EXACT_MASS>
132.060885696

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.608897402010452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-4-sulfanylpentan-2-one

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.2670096590000004

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.187992120103495

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.924465813766583

> <JCHEM_PKA_STRONGEST_BASIC>
-7.301481370682229

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.7804

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-4-sulfanylpentan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f124094e680>

HMDB0031519
     RDKit          3D
4-Mercapto-4-methyl-2-pentanone
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.9275    0.2335    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    0.4343    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    1.2249    1.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   -0.3601   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082   -0.0847    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -0.9773   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329    1.3244   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980   -0.5912    1.7851 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430   -0.7797   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820    0.2948    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026    1.0364   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318   -0.1871   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.4363   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864   -2.0464   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -0.7386   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -0.6601   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    2.0597   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897    1.5980    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    1.4255   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -1.7701    1.8138 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  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
M  END
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PDB for #<Metabolite:0x00007f124094e680>

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       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.207   1.540   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    6                                                            
CONECT    4    5    6                                                       
CONECT    5    1    4    7                                                  
CONECT    6    2    3    4    8                                             
CONECT    7    5                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x00007f124094e680>

COMPND    HMDB0031519
HETATM    1  C1  UNL     1       2.928   0.234   0.325  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.466   0.434   0.565  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.097   1.225   1.408  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.529  -0.360  -0.257  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.908  -0.085   0.060  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.744  -0.977  -0.868  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.333   1.324  -0.196  1.00  0.00           C  
HETATM    8  S1  UNL     1      -1.198  -0.591   1.785  1.00  0.00           S  
HETATM    9  H1  UNL     1       3.143  -0.780  -0.077  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.482   0.295   1.291  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.303   1.036  -0.340  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.732  -0.187  -1.355  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.714  -1.436  -0.056  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.486  -2.046  -0.726  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.794  -0.739  -0.685  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.447  -0.660  -1.903  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.528   2.060  -0.214  1.00  0.00           H  
HETATM   18  H10 UNL     1      -2.090   1.598   0.593  1.00  0.00           H  
HETATM   19  H11 UNL     1      -1.899   1.426  -1.164  1.00  0.00           H  
HETATM   20  H12 UNL     1      -1.965  -1.770   1.814  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    4
CONECT    4    5   12   13
CONECT    5    6    7    8
CONECT    6   14   15   16
CONECT    7   17   18   19
CONECT    8   20
END
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SMILES for #<Metabolite:0x00007f124094e680>

CC(=O)CC(C)(C)S
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INCHI for #<Metabolite:0x00007f124094e680>

InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
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SynonymsNot Available
Molecular FormulaC6H12OS
Average Mass132.224
Monoisotopic Mass132.060885696
IUPAC Name4-methyl-4-sulfanylpentan-2-one
Traditional Name4-methyl-4-sulfanylpentan-2-one
CAS Registry Number19872-52-7
SMILES
CC(=O)CC(C)(C)S
InChI Identifier
InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
InChI KeyQRNZMFDCKKEPSX-UHFFFAOYSA-N