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Showing metabocard for Ethyl methanesulfonate (HMDB0252053)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:43:47 UTC
Update Date2021-09-26 23:04:25 UTC
HMDB IDHMDB0252053
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthyl methanesulfonate
Descriptionethyl methanesulfonate, also known as EMS or ethyl mesylate, belongs to the class of organic compounds known as organosulfonic acid esters. These are esters of sulfonic acid, which have the general structure RS(=O)2OR' (R,R' = organyl, not H). Based on a literature review a significant number of articles have been published on ethyl methanesulfonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl methanesulfonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl methanesulfonate 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 HMDB0252053 (Ethyl methanesulfonate)

  Mrv1572004191601072D          

  7  6  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  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
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for HMDB0252053 (Ethyl methanesulfonate)

HMDB0252053
     RDKit          3D
Ethyl methanesulfonate
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.4495   -0.2580   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    0.5529    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -0.2610    0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235    0.4173    0.0439 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4957   -0.7246    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006    0.5931   -1.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    1.7176    0.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -1.0258    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -0.7828   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579    0.4572   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.1987    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    1.1445   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867   -1.3921   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -1.3900    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290   -0.2470    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
M  END
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3D SDF for HMDB0252053 (Ethyl methanesulfonate)

  Mrv1572004191601072D          

  7  6  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  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
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252053

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3

> <INCHI_KEY>
PLUBXMRUUVWRLT-UHFFFAOYSA-N

> <FORMULA>
C3H8O3S

> <MOLECULAR_WEIGHT>
124.15

> <EXACT_MASS>
124.019415292

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.701147542723314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl methanesulfonate

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-0.22560489166666645

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
25.762400000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl methanesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0252053 (Ethyl methanesulfonate)

HMDB0252053
     RDKit          3D
Ethyl methanesulfonate
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.4495   -0.2580   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    0.5529    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -0.2610    0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235    0.4173    0.0439 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4957   -0.7246    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006    0.5931   -1.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    1.7176    0.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -1.0258    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -0.7828   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579    0.4572   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.1987    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    1.1445   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867   -1.3921   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -1.3900    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290   -0.2470    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
M  END
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PDB for HMDB0252053 (Ethyl methanesulfonate)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    6                                                       
CONECT    4    7                                                            
CONECT    5    7                                                            
CONECT    6    3    7                                                       
CONECT    7    2    4    5    6                                             
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0252053 (Ethyl methanesulfonate)

COMPND    HMDB0252053
HETATM    1  C1  UNL     1       2.450  -0.258  -0.422  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.270   0.553   0.064  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.239  -0.261   0.534  1.00  0.00           O  
HETATM    4  S1  UNL     1      -1.223   0.417   0.044  1.00  0.00           S  
HETATM    5  C3  UNL     1      -2.496  -0.725   0.477  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.101   0.593  -1.450  1.00  0.00           O  
HETATM    7  O3  UNL     1      -1.499   1.718   0.726  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.769  -1.026   0.297  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.121  -0.783  -1.338  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.258   0.457  -0.681  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.558   1.199   0.921  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.928   1.145  -0.820  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.687  -1.392  -0.382  1.00  0.00           H  
HETATM   14  H7  UNL     1      -2.156  -1.390   1.307  1.00  0.00           H  
HETATM   15  H8  UNL     1      -3.429  -0.247   0.804  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4
CONECT    4    5    6    6    7
CONECT    4    7
CONECT    5   13   14   15
END
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SMILES for HMDB0252053 (Ethyl methanesulfonate)

CCOS(C)(=O)=O
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INCHI for HMDB0252053 (Ethyl methanesulfonate)

InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC3H8O3S
Average Molecular Weight124.15
Monoisotopic Molecular Weight124.019415292
IUPAC Nameethyl methanesulfonate
Traditional Nameethyl methanesulfonate
CAS Registry NumberNot Available
SMILES
CCOS(C)(=O)=O
InChI Identifier
InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3
InChI KeyPLUBXMRUUVWRLT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfonic acid esters. These are esters of sulfonic acid, which have the general structure RS(=O)2OR' (R,R' = organyl, not H).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acid esters
Alternative Parents
Substituents
  • Organosulfonic acid ester
  • Sulfonic acid ester
  • Sulfonyl
  • Methanesulfonate
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen 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
PropertyValueSource
logP0.07ALOGPS
logP-0.23ChemAxon
logS-0.59ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.76 m³·mol⁻¹ChemAxon
Polarizability11.7 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5887
KEGG Compound IDC19239
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl_methanesulfonate
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID23994
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 ]