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Showing metabocard for Ethanesulfonic acid (HMDB0252003)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:40:36 UTC
Update Date2021-09-26 23:04:20 UTC
HMDB IDHMDB0252003
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthanesulfonic acid
DescriptionEthanesulfonic acid, also known as ethanesulphonate or ethylsulphonic acid, 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). An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl. Ethanesulfonic acid is an extremely strong acidic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethanesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethanesulfonic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252003 (Ethanesulfonic acid)

  Mrv0541 02231217042D          

  6  5  0  0  0  0            999 V2000
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  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  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
M  END
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3D MOL for HMDB0252003 (Ethanesulfonic acid)

HMDB0252003
     RDKit          3D
Ethanesulfonic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.3430   -0.5085    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    0.2583   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    0.6582    0.2327 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0023    1.4289   -0.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662    1.3964    1.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.7972    0.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    0.2132    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -1.2495    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -1.0284   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237    1.2118   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -0.3582   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -1.2251   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  6 12  1  0
M  END
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3D SDF for HMDB0252003 (Ethanesulfonic acid)

  Mrv0541 02231217042D          

  6  5  0  0  0  0            999 V2000
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  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  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252003

> <DATABASE_NAME>
hmdb

> <SMILES>
CCS(O)(=O)=O

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

> <INCHI_KEY>
CCIVGXIOQKPBKL-UHFFFAOYSA-N

> <FORMULA>
C2H6O3S

> <MOLECULAR_WEIGHT>
110.132

> <EXACT_MASS>
110.003764748

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.418094487638884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanesulfonic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-0.45137639666666673

> <ALOGPS_LOGS>
-0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.298336769576049

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
21.403900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0252003 (Ethanesulfonic acid)

HMDB0252003
     RDKit          3D
Ethanesulfonic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.3430   -0.5085    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    0.2583   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    0.6582    0.2327 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0023    1.4289   -0.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662    1.3964    1.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.7972    0.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    0.2132    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -1.2495    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -1.0284   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237    1.2118   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -0.3582   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -1.2251   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  6 12  1  0
M  END
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PDB for HMDB0252003 (Ethanesulfonic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.080   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
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 HMDB0252003 (Ethanesulfonic acid)

COMPND    HMDB0252003
HETATM    1  C1  UNL     1      -1.343  -0.509   0.219  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.430   0.258  -0.730  1.00  0.00           C  
HETATM    3  S1  UNL     1       1.025   0.658   0.233  1.00  0.00           S  
HETATM    4  O1  UNL     1       2.002   1.429  -0.603  1.00  0.00           O  
HETATM    5  O2  UNL     1       0.566   1.396   1.435  1.00  0.00           O  
HETATM    6  O3  UNL     1       1.682  -0.797   0.728  1.00  0.00           O  
HETATM    7  H1  UNL     1      -1.673   0.213   0.980  1.00  0.00           H  
HETATM    8  H2  UNL     1      -0.697  -1.249   0.754  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.149  -1.028  -0.308  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.924   1.212  -1.036  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.138  -0.358  -1.601  1.00  0.00           H  
HETATM   12  H6  UNL     1       2.078  -1.225  -0.069  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4    4    5    5
CONECT    3    6
CONECT    6   12
END
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SMILES for HMDB0252003 (Ethanesulfonic acid)

CCS(O)(=O)=O
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INCHI for HMDB0252003 (Ethanesulfonic acid)

InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)
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Synonyms
Chemical FormulaC2H6O3S
Average Molecular Weight110.132
Monoisotopic Molecular Weight110.003764748
IUPAC Nameethanesulfonic acid
Traditional Nameethanesulfonic acid
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)
InChI KeyCCIVGXIOQKPBKL-UHFFFAOYSA-N
Chemical Taxonomy
Description 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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03635
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthanesulfonic acid
METLIN IDNot Available
PubChem Compound11668
PDB IDNot Available
ChEBI ID42465
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]