Showing metabocard for 3-sulfinopropanoic acid (MMDBc0055420)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:51:38 UTC
Update Date2022-08-12 20:09:22 UTC
Metabolite IDMMDBc0055420
Metabolite Identification
Common Name3-sulfinopropanoic acid
Description3-Sulfinopropionate belongs to the class of organic compounds known as carboxylic acid salts. These are ionic derivatives of carboxylic acid. Based on a literature review a significant number of articles have been published on 3-Sulfinopropionate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fd5d4f8b090>

  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:0x00007fd5d4f8b090>

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3D SDF for #<Metabolite:0x00007fd5d4f8b090>
  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:0x00007fd5d4f8b090>
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PDB for #<Metabolite:0x00007fd5d4f8b090>
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:0x00007fd5d4f8b090>
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SMILES for #<Metabolite:0x00007fd5d4f8b090>
[O-]C(=O)CCS([O-])=O
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INCHI for #<Metabolite:0x00007fd5d4f8b090>
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