Showing metabocard for 1-(Methylthio)-3-pentanone (MMDBc0033477)

Plant
Xenobiotic
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-19 04:50:17 UTC
Update Date2025-10-07 16:08:00 UTC
Metabolite IDMMDBc0033477
Metabolite Identification
Common Name1-(Methylthio)-3-pentanone
Description1-(Methylthio)-3-pentanone is a thioether compound belonging to the class of ketones. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its properties and potential biological significance.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9ac7b21650>

522224
  Mrv0541 02241223132D          

  8  7  0  0  0  0            999 V2000
    5.2224    0.6188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9ac7b21650>

HMDB0302366
     RDKit          3D
1-Methylthiopentan-3-one
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.5626    0.9668    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -0.3777    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -0.9477   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -2.0665   -0.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -0.3342    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    0.2578   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    1.0109   -0.3269 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -0.0579    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385    1.1342    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    1.8004   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    1.0805    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163   -0.2983   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -1.0744    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -1.1121    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    0.3997    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282   -0.6035   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    1.0240   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.7518    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780   -0.6190   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267    0.5689    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9ac7b21650>

522224
  Mrv0541 02241223132D          

  8  7  0  0  0  0            999 V2000
    5.2224    0.6188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033477

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(=O)CCSC

> <INCHI_IDENTIFIER>
InChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3

> <INCHI_KEY>
LEZZIANNWFYCND-UHFFFAOYSA-N

> <FORMULA>
C6H12OS

> <MOLECULAR_WEIGHT>
132.224

> <EXACT_MASS>
132.060885696

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.264274623203743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methylsulfanyl)pentan-3-one

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.864958951666667

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.318395358682658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.357016143489597

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.902899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methylsulfanyl)pentan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f9ac7b21650>

HMDB0302366
     RDKit          3D
1-Methylthiopentan-3-one
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.5626    0.9668    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -0.3777    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -0.9477   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -2.0665   -0.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -0.3342    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    0.2578   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    1.0109   -0.3269 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -0.0579    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385    1.1342    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    1.8004   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    1.0805    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163   -0.2983   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -1.0744    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -1.1121    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    0.3997    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282   -0.6035   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    1.0240   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.7518    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780   -0.6190   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267    0.5689    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for #<Metabolite:0x00007f9ac7b21650>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 522224                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0       9.748   1.155   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       5.748  -1.155   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.081   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.748   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.415   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.082   0.385   0.000  0.00  0.00           C+0
CONECT    1    6    8                                                       
CONECT    2    4                                                            
CONECT    3    4    6                                                       
CONECT    4    2    3    5                                                  
CONECT    5    4    7                                                       
CONECT    6    1    3                                                       
CONECT    7    5                                                            
CONECT    8    1                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x00007f9ac7b21650>

COMPND    HMDB0302366
HETATM    1  C1  UNL     1      -2.563   0.967   0.658  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.488  -0.378   0.028  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.147  -0.948  -0.090  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.101  -2.067  -0.620  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.116  -0.334   0.350  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.912   0.258  -0.780  1.00  0.00           C  
HETATM    7  S1  UNL     1       2.441   1.011  -0.327  1.00  0.00           S  
HETATM    8  C6  UNL     1       3.710  -0.058   0.310  1.00  0.00           C  
HETATM    9  H1  UNL     1      -3.638   1.134   0.960  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.358   1.800  -0.073  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.985   1.080   1.585  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.916  -0.298  -1.004  1.00  0.00           H  
HETATM   13  H5  UNL     1      -3.154  -1.074   0.577  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.757  -1.112   0.822  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.103   0.400   1.157  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.128  -0.604  -1.482  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.277   1.024  -1.277  1.00  0.00           H  
HETATM   18  H10 UNL     1       3.407  -0.752   1.091  1.00  0.00           H  
HETATM   19  H11 UNL     1       4.178  -0.619  -0.551  1.00  0.00           H  
HETATM   20  H12 UNL     1       4.527   0.569   0.726  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    4    5
CONECT    5    6   14   15
CONECT    6    7   16   17
CONECT    7    8
CONECT    8   18   19   20
END
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SMILES for #<Metabolite:0x00007f9ac7b21650>

CCC(=O)CCSC
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INCHI for #<Metabolite:0x00007f9ac7b21650>

InChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3
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SynonymsNot Available
Molecular FormulaC6H12OS
Average Mass132.224
Monoisotopic Mass132.060885696
IUPAC Name1-(methylsulfanyl)pentan-3-one
Traditional Name1-(methylsulfanyl)pentan-3-one
CAS Registry Number66735-69-1
SMILES
CCC(=O)CCSC
InChI Identifier
InChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3
InChI KeyLEZZIANNWFYCND-UHFFFAOYSA-N