Showing metabocard for ethanesulfonate (MMDBc0032174)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 02:05:31 UTC
Update Date2022-08-31 18:31:18 UTC
Metabolite IDMMDBc0032174
Metabolite Identification
Common Name ethanesulfonate
DescriptionEthanesulfonate is a member of the chemical class known as Depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually -amino and -hydroxy acids), commonly but not necessarily regularly alternating. It is also called Coenzyme M. Coenzyme M is a coenzyme required for methyl-transfer reactions in the metabolism of methanogens. The coenzyme is an anion with the formula HSCH2CH2SO_3. It is named 2-mercaptoethanesulfonate and abbreviated HS
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fd57f33b600>

  Mrv1533006081513442D          

  6  5  0  0  0  0            999 V2000
   -0.7145   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  CHG  1   6  -1
M  END
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3D MOL for #<Metabolite:0x00007fd57f33b600>

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3D SDF for #<Metabolite:0x00007fd57f33b600>
  Mrv1533006081513442D          

  6  5  0  0  0  0            999 V2000
   -0.7145   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
MMDBc0032174

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1

> <INCHI_KEY>
CCIVGXIOQKPBKL-UHFFFAOYSA-M

> <FORMULA>
C2H5O3S

> <MOLECULAR_WEIGHT>
109.12

> <EXACT_MASS>
108.996488775

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
9.085788571287534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanesulfonate

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.45137639666666673

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.298336769576049

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
20.282200000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fd57f33b600>
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PDB for #<Metabolite:0x00007fd57f33b600>
HEADER    PROTEIN                                 08-JUN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-15         0                                  
HETATM    1  C   UNK     0      -1.334  -1.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -1.155   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       0.000   0.385   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       0.000   1.925   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.540   0.385   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.540   0.385   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for #<Metabolite:0x00007fd57f33b600>
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SMILES for #<Metabolite:0x00007fd57f33b600>
CCS([O-])(=O)=O
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INCHI for #<Metabolite:0x00007fd57f33b600>
InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1
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Synonyms
Molecular FormulaC2H5O3S
Average Mass109.12
Monoisotopic Mass108.996488775
IUPAC Nameethanesulfonate
Traditional Nameethanesulfonate
CAS Registry NumberNot Available
SMILES
CCS([O-])(=O)=O
InChI Identifier
InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1
InChI KeyCCIVGXIOQKPBKL-UHFFFAOYSA-M