Showing metabocard for Methanesulfonate (MMDBc0031666)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:43:32 UTC
Update Date2022-08-31 18:22:56 UTC
Metabolite IDMMDBc0031666
Metabolite Identification
Common NameMethanesulfonate
DescriptionMesylate esters are a group of organic compounds that share a common functional group with the general structure CH3SO2O-R, abbreviated MsO-R, where R is an organic substituent. Mesylate is considered an excellent leaving group in nucleophilic substitution reactions.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fed14d0a760>


  Mrv1533004231519262D          

  5  4  0  0  0  0            999 V2000
    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  5  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
M  CHG  1   5  -1
M  END
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3D MOL for #<Metabolite:0x00007fed14d0a760>

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3D SDF for #<Metabolite:0x00007fed14d0a760>

  Mrv1533004231519262D          

  5  4  0  0  0  0            999 V2000
    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  5  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
M  CHG  1   5  -1
M  END
> <DATABASE_ID>
MMDBc0031666

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1

> <INCHI_KEY>
AFVFQIVMOAPDHO-UHFFFAOYSA-M

> <FORMULA>
CH3O3S

> <MOLECULAR_WEIGHT>
95.09

> <EXACT_MASS>
94.980838711

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
7.211273895455157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanesulfonate

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-0.9603735689999998

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6106496902490486

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
15.409799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesylate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fed14d0a760>
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PDB for #<Metabolite:0x00007fed14d0a760>
HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for #<Metabolite:0x00007fed14d0a760>
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SMILES for #<Metabolite:0x00007fed14d0a760>
CS([O-])(=O)=O
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INCHI for #<Metabolite:0x00007fed14d0a760>
InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1
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Synonyms
ValueSource
MethylsulfonateChEBI
Methylsulfonic acidGenerator
MethylsulphonateGenerator
Methylsulphonic acidGenerator
Methanesulfonic acidGenerator
MethanesulphonateGenerator
Methanesulphonic acidGenerator
Methanesulfonic acid, ammonia saltMeSH
Methanesulfonic acid, chromium (3+) saltMeSH
Methanesulfonic acid, nickel (2+) saltMeSH
Methanesulfonic acid, silver (1+) saltMeSH
Potassium methanesulfonateMeSH
Methanesulfonic acid, chromium (2+) saltMeSH
Methanesulfonic acid, cobalt (2+) saltMeSH
Methanesulfonic acid, iron (3+)saltMeSH
Potassium mesylateMeSH
Barium methanesulfonateMeSH
Methanesulfonic acid, copper (2+) saltMeSH
Methanesulfonic acid, iron (2+) saltMeSH
Methanesulfonic acid, potassium saltMeSH
Methanesulfonic acid, sodium saltMeSH
Molecular FormulaCH3O3S
Average Mass95.09
Monoisotopic Mass94.980838711
IUPAC Namemethanesulfonate
Traditional Namemesylate
CAS Registry Number59721-29-8
SMILES
CS([O-])(=O)=O
InChI Identifier
InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1
InChI KeyAFVFQIVMOAPDHO-UHFFFAOYSA-M