Showing metabocard for 3-sulfanylpropanoic acid (MMDBc0055419)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:51:37 UTC
Update Date2022-08-12 20:09:22 UTC
Metabolite IDMMDBc0055419
Metabolite Identification
Common Name3-sulfanylpropanoic acid
Description3-Mercaptopropionate, also known as 3-sulfanylpropanoate, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. 3-Mercaptopropionate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 3-Mercaptopropionate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb35fad9e0>


  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:0x00007fdb35fad9e0>

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3D SDF for #<Metabolite:0x00007fdb35fad9e0>

  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:0x00007fdb35fad9e0>
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PDB for #<Metabolite:0x00007fdb35fad9e0>
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:0x00007fdb35fad9e0>
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SMILES for #<Metabolite:0x00007fdb35fad9e0>
[O-]C(=O)CCS
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INCHI for #<Metabolite:0x00007fdb35fad9e0>
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