Showing metabocard for Mercaptoacetone (MMDBc0047725)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:39:48 UTC
Update Date2022-09-01 01:47:51 UTC
Metabolite IDMMDBc0047725
Metabolite Identification
Common NameMercaptoacetone
DescriptionMercaptoacetone, or 1-Mercapto-2-propanone is found in animal foods. 1-Mercapto-2-propanone is present in pork volatiles. 1-Mercapto-2-propanone is used in roast pork flavours. 1-Mercapto-2-propanone belongs to the family of Ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be H) [1]. (Reference: [1] IUPAC. Compendium of Chemical Terminology, 2nd ed. (the 'Gold Book'). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. doi:10.1351/goldbook. (PAC, 1995, 67, 1307 (Glossary of class names of organic compounds and reactivity intermediates based on structure (IUPAC Recommendations 1995)) on page 1346)).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240f1a190>


  Mrv0541 02241217422D          

  5  4  0  0  0  0            999 V2000
   -1.0731    0.2064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f1240f1a190>

HMDB0030025
     RDKit          3D
1-Mercapto-2-propanone
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.2056    0.7364   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.0108    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.1689    1.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766   -1.0321   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518   -0.1408   -0.6103 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    1.2953    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    1.4141   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    0.0506   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -1.4587   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -1.8330    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679    0.8100    0.4026 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f1240f1a190>


  Mrv0541 02241217422D          

  5  4  0  0  0  0            999 V2000
   -1.0731    0.2064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047725

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C3H6OS/c1-3(4)2-5/h5H,2H2,1H3

> <INCHI_KEY>
USVCRBGYQRVTNK-UHFFFAOYSA-N

> <FORMULA>
C3H6OS

> <MOLECULAR_WEIGHT>
90.144

> <EXACT_MASS>
90.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.213649173653284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-sulfanylpropan-2-one

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.3328452296666665

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.70021659010617

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.602243715693449

> <JCHEM_PKA_STRONGEST_BASIC>
-7.480842943909213

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
24.024

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-sulfanylpropan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f1240f1a190>

HMDB0030025
     RDKit          3D
1-Mercapto-2-propanone
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.2056    0.7364   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.0108    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.1689    1.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766   -1.0321   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518   -0.1408   -0.6103 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    1.2953    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    1.4141   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    0.0506   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -1.4587   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -1.8330    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679    0.8100    0.4026 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
M  END
Download

PDB for #<Metabolite:0x00007f1240f1a190>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0      -2.003   0.385   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -0.616   1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.616   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.616  -1.155   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.003   1.155   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
Download

3D PDB for #<Metabolite:0x00007f1240f1a190>

COMPND    HMDB0030025
HETATM    1  C1  UNL     1      -1.206   0.736  -0.297  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.291  -0.011   0.632  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.238   0.169   1.818  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.577  -1.032  -0.036  1.00  0.00           C  
HETATM    5  S1  UNL     1       2.052  -0.141  -0.610  1.00  0.00           S  
HETATM    6  H1  UNL     1      -1.992   1.295   0.244  1.00  0.00           H  
HETATM    7  H2  UNL     1      -0.516   1.414  -0.865  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.630   0.051  -1.078  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.022  -1.459  -0.884  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.854  -1.833   0.674  1.00  0.00           H  
HETATM   11  H6  UNL     1       2.368   0.810   0.403  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    3    4
CONECT    4    5    9   10
CONECT    5   11
END
Download

SMILES for #<Metabolite:0x00007f1240f1a190>

CC(=O)CS
Download

INCHI for #<Metabolite:0x00007f1240f1a190>

InChI=1S/C3H6OS/c1-3(4)2-5/h5H,2H2,1H3
Download
Synonyms
ValueSource
1-SulfanylacetoneHMDB
2-OxopropanethiolHMDB
Acetonyl mercaptanHMDB
FEMA 3856HMDB
mercapto-2-PropanoneHMDB
MercaptoacetoneHMDB
MercaptopropanoneHMDB
1-Sulphanylpropan-2-oneGenerator
Molecular FormulaC3H6OS
Average Mass90.144
Monoisotopic Mass90.013935504
IUPAC Name1-sulfanylpropan-2-one
Traditional Name1-sulfanylpropan-2-one
CAS Registry NumberNot Available
SMILES
CC(=O)CS
InChI Identifier
InChI=1S/C3H6OS/c1-3(4)2-5/h5H,2H2,1H3
InChI KeyUSVCRBGYQRVTNK-UHFFFAOYSA-N