Showing metabocard for ethanesulfonate (MMDBc0032174)

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:0x00007f1220d5e100>


  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:0x00007f1220d5e100>

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3D SDF for #<Metabolite:0x00007f1220d5e100>

  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:0x00007f1220d5e100>
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PDB for #<Metabolite:0x00007f1220d5e100>
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:0x00007f1220d5e100>
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SMILES for #<Metabolite:0x00007f1220d5e100>
CCS([O-])(=O)=O
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INCHI for #<Metabolite:0x00007f1220d5e100>
InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1
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Synonyms
ValueSource
1-EthanesulfonateChEBI
2-EthanesulfonateChEBI
AethansulfonatChEBI
Ethane sulphonateChEBI
Ethane-1-sulfonateChEBI
Ethanesulfonate anionChEBI
Ethanesulfonic acid anionChEBI
EthanesulphonateChEBI
EthylsulfonateChEBI
EthylsulphonateChEBI
1-Ethanesulfonic acidGenerator
1-EthanesulphonateGenerator
1-Ethanesulphonic acidGenerator
2-Ethanesulfonic acidGenerator
2-EthanesulphonateGenerator
2-Ethanesulphonic acidGenerator
AethansulphonatGenerator
Ethane sulfonateGenerator
Ethane sulfonic acidGenerator
Ethane sulphonic acidGenerator
Ethane-1-sulfonic acidGenerator
Ethane-1-sulphonateGenerator
Ethane-1-sulphonic acidGenerator
Ethanesulphonate anionGenerator
Ethanesulphonic acid anionGenerator
EthanesulfonateGenerator
Ethanesulfonic acidGenerator
Ethanesulphonic acidGenerator
Ethylsulfonic acidGenerator
Ethylsulphonic acidGenerator
Ethanesulfonic acidGenerator
EthanesulphonateGenerator
Ethanesulphonic acidGenerator
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