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

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:48:24 UTC
Update Date2022-08-12 20:09:19 UTC
Metabolite IDMMDBc0055289
Metabolite Identification
Common Name2,3-dihydroxypropane-1-sulfonic acid
Description3-sulfopropanediol(1-), also known as dihydroxypropanesulfonate, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review very few articles have been published on 3-sulfopropanediol(1-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb2cc53348>


  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:0x00007fdb2cc53348>

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3D SDF for #<Metabolite:0x00007fdb2cc53348>

  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:0x00007fdb2cc53348>
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PDB for #<Metabolite:0x00007fdb2cc53348>
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:0x00007fdb2cc53348>
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SMILES for #<Metabolite:0x00007fdb2cc53348>
OCC(O)CS([O-])(=O)=O
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INCHI for #<Metabolite:0x00007fdb2cc53348>
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