Showing metabocard for 1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one (MMDBc0054135)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-05 22:54:43 UTC
Update Date2025-10-07 16:08:23 UTC
Metabolite IDMMDBc0054135
Metabolite Identification
Common Name1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one
Description1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one is a sulfur-containing organic compound classified as a metabolite. There is limited literature available on this metabolite, indicating a need for further research to understand its biological significance and potential applications.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9ac180cf38>


  Mrv1652309042000342D          

 10  9  0  0  0  0            999 V2000
   14.1458  -12.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9945  -11.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7117  -12.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8542  -12.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2885  -12.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5713  -11.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1371  -11.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2885  -12.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5713  -10.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4287  -11.7315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9ac180cf38>

HMDB0012134
     RDKit          3D
1,2-Dihydroxy-3-keto-5-methylthiopentene
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.3243   -0.1668    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099    0.8904   -0.9079 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341    1.1779   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -0.1186   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    0.1756   -1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054    0.7736   -2.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -0.1795   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    0.1398   -0.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -0.8065    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   -1.1171    1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -0.1112    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -1.2484    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    0.1714    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    1.8855   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    1.6671   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -0.3780   -2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -0.8643   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931   -0.4897   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -1.0781    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9615   -0.3232    2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9ac180cf38>


  Mrv1652309042000342D          

 10  9  0  0  0  0            999 V2000
   14.1458  -12.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9945  -11.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7117  -12.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8542  -12.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2885  -12.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5713  -11.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1371  -11.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2885  -12.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5713  -10.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4287  -11.7315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054135

> <DATABASE_NAME>
MIME

> <SMILES>
CSCCC(=O)C(\O)=C\O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4-

> <INCHI_KEY>
CILXJJLQPTUUSS-XQRVVYSFSA-N

> <FORMULA>
C6H10O3S

> <MOLECULAR_WEIGHT>
162.207

> <EXACT_MASS>
162.035064876

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.294051900205332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z)-1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.8116459593333338

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.558186339804077

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.30665894402364

> <JCHEM_PKA_STRONGEST_BASIC>
-3.967606300887529

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
41.8688

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9ac180cf38>

HMDB0012134
     RDKit          3D
1,2-Dihydroxy-3-keto-5-methylthiopentene
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.3243   -0.1668    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099    0.8904   -0.9079 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341    1.1779   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -0.1186   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    0.1756   -1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054    0.7736   -2.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -0.1795   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    0.1398   -0.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -0.8065    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   -1.1171    1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -0.1112    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -1.2484    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    0.1714    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    1.8855   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    1.6671   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -0.3780   -2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -0.8643   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931   -0.4897   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -1.0781    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9615   -0.3232    2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for #<Metabolite:0x00007f9ac180cf38>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      26.405 -22.660   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.390 -21.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.729 -22.660   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.395 -22.660   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.072 -22.660   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.733 -21.899   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      17.056 -21.899   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      21.072 -24.205   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      19.733 -20.354   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      25.067 -21.899   0.000  0.00  0.00           S+0
CONECT    1   10                                                            
CONECT    2    3    5                                                       
CONECT    3    2   10                                                       
CONECT    4    6    7                                                       
CONECT    5    2    8    6                                                  
CONECT    6    4    5    9                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    1    3                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for #<Metabolite:0x00007f9ac180cf38>

COMPND    HMDB0012134
HETATM    1  C1  UNL     1       3.324  -0.167   0.444  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.810   0.890  -0.908  1.00  0.00           S  
HETATM    3  C2  UNL     1       1.034   1.178  -0.950  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.274  -0.119  -1.260  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.182   0.176  -1.282  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.605   0.774  -2.306  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.088  -0.179  -0.226  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.442   0.140  -0.338  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.740  -0.807   0.885  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.697  -1.117   1.871  1.00  0.00           O  
HETATM   11  H1  UNL     1       4.447  -0.111   0.498  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.101  -1.248   0.278  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.959   0.171   1.435  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.842   1.886  -1.796  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.643   1.667  -0.046  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.591  -0.378  -2.309  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.584  -0.864  -0.534  1.00  0.00           H  
HETATM   18  H8  UNL     1      -4.193  -0.490  -0.192  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.700  -1.078   1.023  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.962  -0.323   2.452  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6    6    7
CONECT    7    8    9    9
CONECT    8   18
CONECT    9   10   19
CONECT   10   20
END
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SMILES for #<Metabolite:0x00007f9ac180cf38>

CSCCC(=O)C(\O)=C\O
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INCHI for #<Metabolite:0x00007f9ac180cf38>

InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4-
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Synonyms
ValueSource
1,2-Dihydroxy-5-(methylsulfanyl)pent-1-en-3-oneChEBI
1,2-Dihydroxy-5-(methylsulphanyl)pent-1-en-3-oneGenerator
AcireductoneChEBI, HMDB
1,2-Dihydroxy-3-keto-5-methylthiopentaneHMDB
1,2-Dihydroxy-3-keto-5-methylthiopentene anionHMDB
1,2-Dihydroxy-5-(methylthio)pent-1-en-3-oneHMDB
Molecular FormulaC6H10O3S
Average Mass162.207
Monoisotopic Mass162.035064876
IUPAC Name(1Z)-1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one
Traditional Name(1Z)-1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one
CAS Registry NumberNot Available
SMILES
CSCCC(=O)C(\O)=C\O
InChI Identifier
InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4-
InChI KeyCILXJJLQPTUUSS-XQRVVYSFSA-N