Showing metabocard for methanesulfinic acid (MMDBc0056079)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:16:00 UTC
Update Date2022-08-12 20:09:34 UTC
Metabolite IDMMDBc0056079
Metabolite Identification
Common Namemethanesulfinic acid
DescriptionMethanesulfinate belongs to the class of organic compounds known as alkanesulfinic acids. These are organosulfur compounds containing an aliphatic group attached to a sulfinic acid group (or a derivative thereof), with the general formula RSO2R' (R= alkyl, R'=H). Based on a literature review a significant number of articles have been published on Methanesulfinate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9210b256c0>


  Mrv1652306172222162D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  5  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
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
M  CHG  1   2  -1
M  END
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3D MOL for #<Metabolite:0x00007f9210b256c0>

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3D SDF for #<Metabolite:0x00007f9210b256c0>

  Mrv1652306172222162D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  5  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
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
M  CHG  1   2  -1
M  END
> <DATABASE_ID>
MMDBc0056079

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/CH4O2S/c1-4(2)3/h1H3,(H,2,3)/p-1

> <INCHI_KEY>
XNEFVTBPCXGIRX-UHFFFAOYSA-M

> <FORMULA>
CH3O2S

> <MOLECULAR_WEIGHT>
79.09

> <EXACT_MASS>
78.985924091

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
6.506675323783604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanesulfinate

> <JCHEM_LOGP>
-0.7258

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9999999999999996

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
14.587299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methanesulfinate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9210b256c0>
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PDB for #<Metabolite:0x00007f9210b256c0>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.770   1.334   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    1    2    3                                                  
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END

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3D PDB for #<Metabolite:0x00007f9210b256c0>
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SMILES for #<Metabolite:0x00007f9210b256c0>
CS([O-])=O
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INCHI for #<Metabolite:0x00007f9210b256c0>
InChI=1S/CH4O2S/c1-4(2)3/h1H3,(H,2,3)/p-1
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Synonyms
ValueSource
Methanesulfinic acidGenerator
MethanesulphinateGenerator
Methanesulphinic acidGenerator
Molecular FormulaCH3O2S
Average Mass79.09
Monoisotopic Mass78.985924091
IUPAC Namemethanesulfinate
Traditional Namemethanesulfinate
CAS Registry NumberNot Available
SMILES
CS([O-])=O
InChI Identifier
InChI=1S/CH4O2S/c1-4(2)3/h1H3,(H,2,3)/p-1
InChI KeyXNEFVTBPCXGIRX-UHFFFAOYSA-M