Showing metabocard for 3-Sulfinylpyruvic acid (MMDBc0029644)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:35:52 UTC
Update Date2022-08-31 14:16:19 UTC
Metabolite IDMMDBc0029644
Metabolite Identification
Common Name3-Sulfinylpyruvic acid
Description3-Sulfinylpyruvic acid is found in E.coli's cysteine amd methionine metobolic pathway. It is the deaminated form of Cysteine sulfinic acid (PMID: 3925121 ), which subsequently spontaneously reacts to form pyruvate while releasing sulfur dioxide. It is the byproduct of oxidoreductases (EC 1.4.1.-), and aspartate transaminase (EC 2.6.1.1).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005645c9b8c328>


  Mrv1652305221920542D          

  9  8  0  0  0  0            999 V2000
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  CHG  1   5  -1
M  END
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3D MOL for #<Metabolite:0x00005645c9b8c328>

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3D SDF for #<Metabolite:0x00005645c9b8c328>

  Mrv1652305221920542D          

  9  8  0  0  0  0            999 V2000
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  CHG  1   5  -1
M  END
> <DATABASE_ID>
MMDBc0029644

> <DATABASE_NAME>
MIME

> <SMILES>
OS(=O)CC(=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)/p-1

> <INCHI_KEY>
JXYLQEMXCAAMOL-UHFFFAOYSA-M

> <FORMULA>
C3H3O5S

> <MOLECULAR_WEIGHT>
151.118

> <EXACT_MASS>
150.970118896

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
11.354739492744807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-carboxy-2-oxoethane-1-sulfinate

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.3367

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.4980979499885008

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7113654556517908

> <JCHEM_PKA_STRONGEST_BASIC>
-9.87426248852735

> <JCHEM_POLAR_SURFACE_AREA>
94.5

> <JCHEM_REFRACTIVITY>
25.768899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-carboxy-2-oxoethanesulfinate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005645c9b8c328>
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PDB for #<Metabolite:0x00005645c9b8c328>
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
CONECT    1    2    9                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    5    6                                                  
CONECT    4    2                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    9                                                            
CONECT    8    9                                                            
CONECT    9    1    7    8                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00005645c9b8c328>
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SMILES for #<Metabolite:0x00005645c9b8c328>
OS(=O)CC(=O)C([O-])=O
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INCHI for #<Metabolite:0x00005645c9b8c328>
InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)/p-1
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Synonyms
ValueSource
3-SulfinylpyruvateGenerator
3-SulphinylpyruvateGenerator
3-Sulphinylpyruvic acidGenerator
3-SulfinopyruvateHMDB
3-Sulfinyl-pyruvateHMDB
3-Sulphinyl-pyruvateHMDB
beta-SulfinylpyruvateHMDB
Molecular FormulaC3H3O5S
Average Mass151.118
Monoisotopic Mass150.970118896
IUPAC Name2-carboxy-2-oxoethane-1-sulfinate
Traditional Name2-carboxy-2-oxoethanesulfinate
CAS Registry NumberNot Available
SMILES
OS(=O)CC(=O)C([O-])=O
InChI Identifier
InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)/p-1
InChI KeyJXYLQEMXCAAMOL-UHFFFAOYSA-M