Showing metabocard for 3-sulfinopropanoic acid (MMDBc0055420)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:51:38 UTC
Update Date2025-10-07 16:09:07 UTC
Metabolite IDMMDBc0055420
Metabolite Identification
Common Name3-sulfinopropanoic acid
Description3-sulfinopropanoic acid is a sulfinic acid derivative, classified within the broader category of organic acids. 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:0x000055c206ece708>


  Mrv1652306172221512D          

  8  7  0  0  0  0            999 V2000
    1.5395    0.4125    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
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    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
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
M  CHG  2   5  -1   6  -1
M  END
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3D MOL for #<Metabolite:0x000055c206ece708>

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3D SDF for #<Metabolite:0x000055c206ece708>

  Mrv1652306172221512D          

  8  7  0  0  0  0            999 V2000
    1.5395    0.4125    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
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    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
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
M  CHG  2   5  -1   6  -1
M  END
> <DATABASE_ID>
MMDBc0055420

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,4,5)(H,6,7)/p-2

> <INCHI_KEY>
GBHSTQUVJWQJOK-UHFFFAOYSA-L

> <FORMULA>
C3H4O4S

> <MOLECULAR_WEIGHT>
136.12

> <EXACT_MASS>
135.984126943

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.95288914051062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-sulfinopropanoate

> <JCHEM_LOGP>
-0.8783000000000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.521382636886055

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9793285260318236

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
36.125400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-sulfinopropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x000055c206ece708>
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PDB for #<Metabolite:0x000055c206ece708>
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       2.874   0.770   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       4.207  -0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.541   0.770   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.207  -1.540   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       0.206   0.770   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    8                                                       
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    8                                                            
CONECT    7    8                                                            
CONECT    8    2    6    7                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for #<Metabolite:0x000055c206ece708>
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SMILES for #<Metabolite:0x000055c206ece708>
[O-]C(=O)CCS([O-])=O
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INCHI for #<Metabolite:0x000055c206ece708>
InChI=1S/C3H6O4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,4,5)(H,6,7)/p-2
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Synonyms
ValueSource
3-SulfinopropanoateChEBI
3-Sulfinopropanoic acidGenerator
3-SulphinopropanoateGenerator
3-Sulphinopropanoic acidGenerator
3-Sulfinopropionic acidGenerator
3-SulphinopropionateGenerator
3-Sulphinopropionic acidGenerator
Molecular FormulaC3H4O4S
Average Mass136.12
Monoisotopic Mass135.984126943
IUPAC Name3-sulfinopropanoate
Traditional Name3-sulfinopropanoate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)CCS([O-])=O
InChI Identifier
InChI=1S/C3H6O4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,4,5)(H,6,7)/p-2
InChI KeyGBHSTQUVJWQJOK-UHFFFAOYSA-L