Showing metabocard for Sulfoacetate (MMDBc0030345)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:04:30 UTC
Update Date2024-04-30 19:45:24 UTC
Metabolite IDMMDBc0030345
Metabolite Identification
Common NameSulfoacetate
DescriptionSulfoacetate is a member of the chemical class known as Sulfonic Acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R = H). Sulfoacetate is invovled in Taurine and hypotaurine metabolism. (KEGG)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecf4525858>

 
  Mrv0541 07251214032D          
 
  8  7  0  0  0  0            999 V2000
   16.4587  -11.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2986  -11.4159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7611  -11.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0069  -10.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6319  -12.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0621  -11.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668  -11.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7599  -10.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecf4525858>

HMDB0258590
     RDKit          3D
Sulfoacetic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.0047    0.5076    1.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    0.0989    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    0.1482    0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -0.4325   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -0.4327    0.1980 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3987   -1.3535    1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -0.9910   -0.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    1.0692    0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    0.9194   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.2109   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -1.4286   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    1.6843   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  8 12  1  0
M  END
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3D SDF for #<Metabolite:0x00007fecf4525858>

 
  Mrv0541 07251214032D          
 
  8  7  0  0  0  0            999 V2000
   16.4587  -11.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2986  -11.4159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7611  -11.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0069  -10.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6319  -12.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0621  -11.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668  -11.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7599  -10.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030345

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)CS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)

> <INCHI_KEY>
AGGIJOLULBJGTQ-UHFFFAOYSA-N

> <FORMULA>
C2H4O5S

> <MOLECULAR_WEIGHT>
140.115

> <EXACT_MASS>
139.977943928

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
10.321029064325284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-sulfoacetic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-1.0258226076666666

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9296201811886906

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.770386468067846

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
22.9875

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfoacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fecf4525858>

HMDB0258590
     RDKit          3D
Sulfoacetic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.0047    0.5076    1.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    0.0989    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    0.1482    0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -0.4325   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -0.4327    0.1980 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3987   -1.3535    1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -0.9910   -0.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    1.0692    0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    0.9194   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.2109   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -1.4286   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    1.6843   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  8 12  1  0
M  END
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PDB for #<Metabolite:0x00007fecf4525858>

HEADER    PROTEIN                                 25-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUL-12         0                                  
HETATM    1  C   UNK     0      30.723 -22.165   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      32.291 -21.310   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      29.421 -21.414   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      31.746 -19.657   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      32.913 -22.897   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      33.716 -20.610   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      28.125 -22.165   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      29.419 -19.837   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5    6                                             
CONECT    3    1    7    8                                                  
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8    3                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x00007fecf4525858>

COMPND    HMDB0258590
HETATM    1  O1  UNL     1       1.005   0.508   1.618  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.274   0.099   0.460  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.595   0.148   0.037  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.273  -0.433  -0.483  1.00  0.00           C  
HETATM    5  S1  UNL     1      -1.363  -0.433   0.198  1.00  0.00           S  
HETATM    6  O3  UNL     1      -1.399  -1.354   1.381  1.00  0.00           O  
HETATM    7  O4  UNL     1      -2.281  -0.991  -0.876  1.00  0.00           O  
HETATM    8  O5  UNL     1      -1.895   1.069   0.621  1.00  0.00           O  
HETATM    9  H1  UNL     1       2.819   0.919  -0.610  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.287   0.211  -1.400  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.586  -1.429  -0.794  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.901   1.684  -0.152  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    9
CONECT    4    5   10   11
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8   12
END
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SMILES for #<Metabolite:0x00007fecf4525858>

OC(=O)CS(O)(=O)=O
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INCHI for #<Metabolite:0x00007fecf4525858>

InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)
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Synonyms
ValueSource
2-Sulfoacetic acidChEBI
SulfoacetateChEBI
Sulfoethanoic acidChEBI
Sulphoacetic acidChEBI
2-SulfoacetateGenerator
2-SulphoacetateGenerator
2-Sulphoacetic acidGenerator
SulphoacetateGenerator
SulfoethanoateGenerator
SulphoethanoateGenerator
Sulphoethanoic acidGenerator
Sulfoacetic acidGenerator, KEGG
Molecular FormulaC2H4O5S
Average Mass140.115
Monoisotopic Mass139.977943928
IUPAC Name2-sulfoacetic acid
Traditional Namesulfoacetic acid
CAS Registry Number123-43-3
SMILES
OC(=O)CS(O)(=O)=O
InChI Identifier
InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)
InChI KeyAGGIJOLULBJGTQ-UHFFFAOYSA-N