Showing metabocard for 3-sulfanylpropanoic acid (MMDBc0055419)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:51:37 UTC
Update Date2025-10-07 16:09:07 UTC
Metabolite IDMMDBc0055419
Metabolite Identification
Common Name3-sulfanylpropanoic acid
Description3-sulfanylpropanoic acid is a thiol-containing carboxylic acid that belongs to the class of metabolites known as sulfur-containing compounds. Its chemical structure features a propanoic acid backbone with a sulfanyl (thiol) group at the 3-position, which contributes to its unique reactivity and potential biological roles. In terms of chemistry, 3-sulfanylpropanoic acid has been shown to be an effective regulator of molecular weight in polymerization processes, specifically exhibiting chain transfer constants of 0.317 when interacting with N-vinyl-2-pyrrolidone, initiated by 2,2'-azobisisobutyronitrile, indicating its potential utility in synthetic applications (PMID:34372172 ). Additionally, this compound may participate in various metabolic pathways involving sulfur metabolism, influencing redox reactions and the synthesis of other sulfur-containing biomolecules. Its role in such pathways could be pivotal in understanding both its chemical behavior and its interactions within biological systems, although specific biological significance remains to be fully elucidated.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9ac7224b10>


  Mrv1652306172221512D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
M  CHG  1   5  -1
M  END
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3D MOL for #<Metabolite:0x00007f9ac7224b10>

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3D SDF for #<Metabolite:0x00007f9ac7224b10>

  Mrv1652306172221512D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <DATABASE_ID>
MMDBc0055419

> <DATABASE_NAME>
MIME

> <SMILES>
[O-]C(=O)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)/p-1

> <INCHI_KEY>
DKIDEFUBRARXTE-UHFFFAOYSA-M

> <FORMULA>
C3H5O2S

> <MOLECULAR_WEIGHT>
105.13

> <EXACT_MASS>
105.001574155

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
9.776786856387826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-sulfanylpropanoate

> <JCHEM_LOGP>
0.44778837199999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.207254896328308

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5650648839009635

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
35.911

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
β mercaptopropionate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9ac7224b10>
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PDB for #<Metabolite:0x00007f9ac7224b10>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.620  -2.667   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.620  -0.000   0.000  0.00  0.00           O-1
HETATM    6  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for #<Metabolite:0x00007f9ac7224b10>
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SMILES for #<Metabolite:0x00007f9ac7224b10>
[O-]C(=O)CCS
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INCHI for #<Metabolite:0x00007f9ac7224b10>
InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)/p-1
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Synonyms
ValueSource
3-SulfanylpropanoateChEBI
3-Sulfanylpropanoic acidGenerator
3-SulphanylpropanoateGenerator
3-Sulphanylpropanoic acidGenerator
3-Mercaptopropionic acidGenerator
Molecular FormulaC3H5O2S
Average Mass105.13
Monoisotopic Mass105.001574155
IUPAC Name3-sulfanylpropanoate
Traditional Nameβ mercaptopropionate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)CCS
InChI Identifier
InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)/p-1
InChI KeyDKIDEFUBRARXTE-UHFFFAOYSA-M