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Showing metabocard for Clomesone (HMDB0250349)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:21:15 UTC
Update Date2021-09-26 23:01:46 UTC
HMDB IDHMDB0250349
Secondary Accession NumbersNone
Metabolite Identification
Common NameClomesone
Description2-chloroethyl methanesulfonylmethanesulfonate 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 very few articles have been published on 2-chloroethyl methanesulfonylmethanesulfonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Clomesone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clomesone 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 HMDB0250349 (Clomesone)


  Mrv1652309112109212D          

 12 11  0  0  0  0            999 V2000
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250349 (Clomesone)

HMDB0250349
     RDKit          3D
Clomesone
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.2581   -0.7354    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584    0.8290    0.5378 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.0493    1.5496    1.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    1.6754   -0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    0.5243    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223   -0.3829   -0.5735 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4033    0.3832   -1.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948   -1.6721   -0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -0.7575   -0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.3434   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581   -0.2081   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    1.1539   -0.3989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -1.1604   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -1.4116    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394   -0.5733    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -0.0210    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    1.5182    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    0.9327   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    1.0131    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   -0.8216   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624   -0.8678    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  5 17  1  0
 10 18  1  0
 10 19  1  0
 11 20  1  0
 11 21  1  0
M  END
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3D SDF for HMDB0250349 (Clomesone)


  Mrv1652309112109212D          

 12 11  0  0  0  0            999 V2000
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250349

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9ClO5S2/c1-11(6,7)4-12(8,9)10-3-2-5/h2-4H2,1H3

> <INCHI_KEY>
SEHSPJCWCBQHPF-UHFFFAOYSA-N

> <FORMULA>
C4H9ClO5S2

> <MOLECULAR_WEIGHT>
236.68

> <EXACT_MASS>
235.9579934

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.96988844833605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloroethyl methanesulfonylmethanesulfonate

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.824971802

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
77.51

> <JCHEM_REFRACTIVITY>
43.79220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloroethyl methanesulfonylmethanesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250349 (Clomesone)

HMDB0250349
     RDKit          3D
Clomesone
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.2581   -0.7354    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584    0.8290    0.5378 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.0493    1.5496    1.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    1.6754   -0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    0.5243    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223   -0.3829   -0.5735 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4033    0.3832   -1.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948   -1.6721   -0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -0.7575   -0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.3434   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581   -0.2081   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    1.1539   -0.3989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -1.1604   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -1.4116    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394   -0.5733    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -0.0210    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    1.5182    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    0.9327   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    1.0131    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   -0.8216   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624   -0.8678    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  5 17  1  0
 10 18  1  0
 10 19  1  0
 11 20  1  0
 11 21  1  0
M  END
Download

PDB for HMDB0250349 (Clomesone)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       6.930  -4.001   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       6.930  -2.461   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.930  -5.541   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       4.620  -2.667   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0       5.954  -1.897   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.286  -3.437   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0250349 (Clomesone)

COMPND    HMDB0250349
HETATM    1  C1  UNL     1      -3.258  -0.735   0.399  1.00  0.00           C  
HETATM    2  S1  UNL     1      -2.458   0.829   0.538  1.00  0.00           S  
HETATM    3  O1  UNL     1      -3.049   1.550   1.723  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.630   1.675  -0.677  1.00  0.00           O  
HETATM    5  C2  UNL     1      -0.708   0.524   0.817  1.00  0.00           C  
HETATM    6  S2  UNL     1      -0.122  -0.383  -0.574  1.00  0.00           S  
HETATM    7  O3  UNL     1      -0.403   0.383  -1.817  1.00  0.00           O  
HETATM    8  O4  UNL     1      -0.895  -1.672  -0.644  1.00  0.00           O  
HETATM    9  O5  UNL     1       1.490  -0.757  -0.490  1.00  0.00           O  
HETATM   10  C3  UNL     1       2.327   0.343  -0.487  1.00  0.00           C  
HETATM   11  C4  UNL     1       3.758  -0.208  -0.406  1.00  0.00           C  
HETATM   12 CL1  UNL     1       4.881   1.154  -0.399  1.00  0.00          CL  
HETATM   13  H1  UNL     1      -3.178  -1.160  -0.622  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.859  -1.412   1.184  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.339  -0.573   0.676  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.555  -0.021   1.760  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.247   1.518   0.925  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.193   0.933  -1.418  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.208   1.013   0.360  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.984  -0.822  -1.310  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.862  -0.868   0.460  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6   16   17
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10
CONECT   10   11   18   19
CONECT   11   12   20   21
END
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SMILES for HMDB0250349 (Clomesone)

CS(=O)(=O)CS(=O)(=O)OCCCl
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INCHI for HMDB0250349 (Clomesone)

InChI=1S/C4H9ClO5S2/c1-11(6,7)4-12(8,9)10-3-2-5/h2-4H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Chloroethyl methanesulfonylmethanesulfonic acidGenerator
2-Chloroethyl methanesulphonylmethanesulphonateGenerator
2-Chloroethyl methanesulphonylmethanesulphonic acidGenerator
2-CMSMSMeSH
2-Chloroethyl-(methylsulfonyl)methanesulfonateMeSH
ClomesomeMeSH
Chemical FormulaC4H9ClO5S2
Average Molecular Weight236.68
Monoisotopic Molecular Weight235.9579934
IUPAC Name2-chloroethyl methanesulfonylmethanesulfonate
Traditional Name2-chloroethyl methanesulfonylmethanesulfonate
CAS Registry NumberNot Available
SMILES
CS(=O)(=O)CS(=O)(=O)OCCCl
InChI Identifier
InChI=1S/C4H9ClO5S2/c1-11(6,7)4-12(8,9)10-3-2-5/h2-4H2,1H3
InChI KeySEHSPJCWCBQHPF-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
  • Sulfone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP-0.38ALOGPS
logP-0.82ChemAxon
logS-1.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area77.51 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity43.79 m³·mol⁻¹ChemAxon
Polarizability19.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+138.4430932474
DeepCCS[M-H]-136.04430932474
DeepCCS[M-2H]-170.80430932474
DeepCCS[M+Na]+145.26330932474
AllCCS[M+H]+147.232859911
AllCCS[M+H-H2O]+143.832859911
AllCCS[M+NH4]+150.332859911
AllCCS[M+Na]+151.232859911
AllCCS[M-H]-142.032859911
AllCCS[M+Na-2H]-143.832859911
AllCCS[M+HCOO]-145.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ClomesoneCS(=O)(=O)CS(=O)(=O)OCCCl2831.6Standard polar33892256
ClomesoneCS(=O)(=O)CS(=O)(=O)OCCCl1485.0Standard non polar33892256
ClomesoneCS(=O)(=O)CS(=O)(=O)OCCCl1707.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Clomesone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-8900000000-3ded75cd089ffa3b72202021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomesone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomesone 10V, Positive-QTOFsplash10-052r-1890000000-ab8ad77ac0a473a7adcf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomesone 20V, Positive-QTOFsplash10-03kc-9300000000-bb7c94c53331ace6286a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomesone 40V, Positive-QTOFsplash10-03di-9000000000-b41a356ac2cba4af16832021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomesone 10V, Negative-QTOFsplash10-001i-0190000000-0856e20beb612c719d0f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomesone 20V, Negative-QTOFsplash10-001i-9780000000-5be21b78dda51b9fcec52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomesone 40V, Negative-QTOFsplash10-05bf-9700000000-f1979657b268bc9cac102021-10-12Wishart LabView Spectrum
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 ID90940
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound100651
PDB IDNot Available
ChEBI IDNot Available
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 ]