Showing metabocard for (2R)-3-sulfolactic acid (MMDBc0054049)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-05 22:48:16 UTC
Update Date2025-10-07 16:08:21 UTC
Metabolite IDMMDBc0054049
Metabolite Identification
Common Name(2R)-3-sulfolactic acid
Description(2R)-3-sulfolactic acid is a sulfonic acid derivative. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9abf74e3c8>


  Mrv0541 02231216082D          

 10  9  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  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 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   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  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9abf74e3c8>

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3D SDF for #<Metabolite:0x00007f9abf74e3c8>

  Mrv0541 02231216082D          

 10  9  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  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 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   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  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054049

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@@H](CS(O)(=O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

> <INCHI_KEY>
CQQGIWJSICOUON-REOHCLBHSA-N

> <FORMULA>
C3H6O6S

> <MOLECULAR_WEIGHT>
170.141

> <EXACT_MASS>
169.988508614

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
13.148277873067508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-sulfopropanoic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-1.8083467673333333

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.7631770716966573

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5807364544987195

> <JCHEM_PKA_STRONGEST_BASIC>
-4.189937179589438

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
28.777500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-3-sulfolactic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9abf74e3c8>
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PDB for #<Metabolite:0x00007f9abf74e3c8>
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       0.976   2.104   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0      -0.357   2.874   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.206   0.770   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.746   3.437   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for #<Metabolite:0x00007f9abf74e3c8>
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SMILES for #<Metabolite:0x00007f9abf74e3c8>
O[C@@H](CS(O)(=O)=O)C(O)=O
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INCHI for #<Metabolite:0x00007f9abf74e3c8>
InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
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Synonyms
ValueSource
(2R)-3-SulfolactateChEBI
(2R)-3-SULFolactIC ACIDChEBI
(R)-3-SulfolactateKegg
(2R)-3-SulpholactateGenerator
(2R)-3-Sulpholactic acidGenerator
(R)-3-Sulfolactic acidGenerator
(R)-3-SulpholactateGenerator
(R)-3-Sulpholactic acidGenerator
(R)-2-Hydroxy-3-sulfopropanoateGenerator
(R)-2-Hydroxy-3-sulphopropanoateGenerator
(R)-2-Hydroxy-3-sulphopropanoic acidGenerator
Molecular FormulaC3H6O6S
Average Mass170.141
Monoisotopic Mass169.988508614
IUPAC Name(2R)-2-hydroxy-3-sulfopropanoic acid
Traditional Name(R)-3-sulfolactic acid
CAS Registry NumberNot Available
SMILES
O[C@@H](CS(O)(=O)=O)C(O)=O
InChI Identifier
InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
InChI KeyCQQGIWJSICOUON-REOHCLBHSA-N