Showing metabocard for Methyl sulfate (MMDBc0030361)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:05:16 UTC
Update Date2024-04-30 19:45:50 UTC
Metabolite IDMMDBc0030361
Metabolite Identification
Common NameMethyl sulfate
DescriptionMethyl bisulfate is a chemical compound with the molecular formula CH3OSO3H. This compound is the mono-methyl ester of sulfuric acid. The significance of methyl bisulfate is that it is an intermediate in the hydrolysis of the important reagent dimethyl sulfate, (CH3)2SO4. Methyl bisulfate is an acid.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46d00246f8>


  Mrv0541 08031214102D          

  6  5  0  0  0  0            999 V2000
    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 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
    0.0000   -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
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46d00246f8>

HMDB0254614
     RDKit          3D
Methyl sulfate
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.4592    0.3197   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -0.2906   -0.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -0.4630    0.3568 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.6760   -1.8091    0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.6261    1.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -0.3490   -0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    1.2124    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    0.6627   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -0.3667    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    0.4576   -0.7562 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
  6 10  1  0
M  END
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3D SDF for #<Metabolite:0x00007f46d00246f8>


  Mrv0541 08031214102D          

  6  5  0  0  0  0            999 V2000
    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 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
    0.0000   -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
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030361

> <DATABASE_NAME>
MIME

> <SMILES>
COS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)

> <INCHI_KEY>
JZMJDSHXVKJFKW-UHFFFAOYSA-N

> <FORMULA>
CH4O4S

> <MOLECULAR_WEIGHT>
112.105

> <EXACT_MASS>
111.983029306

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.454583864778131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methoxysulfonic acid

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-0.46359130066666665

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3668853597801265

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
18.2531

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f46d00246f8>

HMDB0254614
     RDKit          3D
Methyl sulfate
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.4592    0.3197   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -0.2906   -0.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -0.4630    0.3568 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.6760   -1.8091    0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.6261    1.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -0.3490   -0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    1.2124    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    0.6627   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -0.3667    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    0.4576   -0.7562 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
  6 10  1  0
M  END
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PDB for #<Metabolite:0x00007f46d00246f8>

HEADER    PROTEIN                                 03-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   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+0
HETATM    6  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    6                                                            
CONECT    4    6                                                            
CONECT    5    1    6                                                       
CONECT    6    2    3    4    5                                             
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for #<Metabolite:0x00007f46d00246f8>

COMPND    HMDB0254614
HETATM    1  C1  UNL     1      -1.459   0.320  -0.405  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.298  -0.291  -0.887  1.00  0.00           O  
HETATM    3  S1  UNL     1       0.806  -0.463   0.357  1.00  0.00           S  
HETATM    4  O2  UNL     1       0.676  -1.809   0.995  1.00  0.00           O  
HETATM    5  O3  UNL     1       0.641   0.626   1.372  1.00  0.00           O  
HETATM    6  O4  UNL     1       2.400  -0.349  -0.210  1.00  0.00           O  
HETATM    7  H1  UNL     1      -1.129   1.212   0.164  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.114   0.663  -1.229  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.054  -0.367   0.245  1.00  0.00           H  
HETATM   10  H4  UNL     1       2.531   0.458  -0.756  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3
CONECT    3    4    4    5    5
CONECT    3    6
CONECT    6   10
END
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SMILES for #<Metabolite:0x00007f46d00246f8>

COS(O)(=O)=O
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INCHI for #<Metabolite:0x00007f46d00246f8>

InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)
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Synonyms
ValueSource
Methyl hydrogen sulfateChEBI
Monomethyl sulfateChEBI
Methyl hydrogen sulfuric acidGenerator
Methyl hydrogen sulphateGenerator
Methyl hydrogen sulphuric acidGenerator
Monomethyl sulfuric acidGenerator
Monomethyl sulphateGenerator
Monomethyl sulphuric acidGenerator
Methyl sulfuric acidGenerator
Methyl sulphateGenerator
Methyl sulphuric acidGenerator
Methyl sulfate, ammonium saltMeSH
Sodium methyl sulfateMeSH
Methyl sulfate, potassium saltMeSH
Methyl sulfate, sodium saltMeSH
Molecular FormulaCH4O4S
Average Mass112.105
Monoisotopic Mass111.983029306
IUPAC Namemethoxysulfonic acid
Traditional Namemethyl sulfate
CAS Registry Number75-93-4
SMILES
COS(O)(=O)=O
InChI Identifier
InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)
InChI KeyJZMJDSHXVKJFKW-UHFFFAOYSA-N