Showing metabocard for 2,3-dihydroxypropane-1-sulfonic acid (MMDBc0055289)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:48:24 UTC
Update Date2025-10-07 16:09:03 UTC
Metabolite IDMMDBc0055289
Metabolite Identification
Common Name2,3-dihydroxypropane-1-sulfonic acid
Description2,3-dihydroxypropane-1-sulfonic acid is a sulfonic acid derivative and belongs to the class of organic compounds known as sulfonic 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:0x00007fc91896f9b8>


  Mrv1652306172221482D          

  9  8  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  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
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  2  0  0  0  0
M  CHG  1   6  -1
M  END
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3D MOL for #<Metabolite:0x00007fc91896f9b8>

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3D SDF for #<Metabolite:0x00007fc91896f9b8>

  Mrv1652306172221482D          

  9  8  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  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
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  2  0  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
MMDBc0055289

> <DATABASE_NAME>
MIME

> <SMILES>
OCC(O)CS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1

> <INCHI_KEY>
YPFUJZAAZJXMIP-UHFFFAOYSA-M

> <FORMULA>
C3H7O5S

> <MOLECULAR_WEIGHT>
155.14

> <EXACT_MASS>
155.001968079

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.744294028643246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxypropane-1-sulfonate

> <JCHEM_LOGP>
-3.4462000338274215

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.771634060043347

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3358438956140501

> <JCHEM_PKA_STRONGEST_BASIC>
-2.956969397797657

> <JCHEM_POLAR_SURFACE_AREA>
97.66000000000001

> <JCHEM_REFRACTIVITY>
27.788400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropane-1-sulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fc91896f9b8>
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PDB for #<Metabolite:0x00007fc91896f9b8>
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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3    4                                                       
CONECT    2    3    9                                                       
CONECT    3    1    2    5                                                  
CONECT    4    1                                                            
CONECT    5    3                                                            
CONECT    6    9                                                            
CONECT    7    9                                                            
CONECT    8    9                                                            
CONECT    9    2    6    7    8                                             
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007fc91896f9b8>
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SMILES for #<Metabolite:0x00007fc91896f9b8>
OCC(O)CS([O-])(=O)=O
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INCHI for #<Metabolite:0x00007fc91896f9b8>
InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1
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Synonyms
ValueSource
2,3-Dihydroxypropane-1-sulfonateChEBI
2,3-Dihydroxypropane-1-sulfonic acidGenerator
2,3-Dihydroxypropane-1-sulphonateGenerator
2,3-Dihydroxypropane-1-sulphonic acidGenerator
3-Sulphopropanediol(1-)Generator
DihydroxypropanesulfonateMeSH
Molecular FormulaC3H7O5S
Average Mass155.14
Monoisotopic Mass155.001968079
IUPAC Name2,3-dihydroxypropane-1-sulfonate
Traditional Name2,3-dihydroxypropane-1-sulfonate
CAS Registry NumberNot Available
SMILES
OCC(O)CS([O-])(=O)=O
InChI Identifier
InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1
InChI KeyYPFUJZAAZJXMIP-UHFFFAOYSA-M