Showing metabocard for 2-sulfinoacetaldehyde (MMDBc0055279)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:48:06 UTC
Update Date2025-10-07 16:09:03 UTC
Metabolite IDMMDBc0055279
Metabolite Identification
Common Name2-sulfinoacetaldehyde
Description2-sulfinoacetaldehyde is a sulfinic acid derivative and belongs to the class of organic compounds known as aldehydes. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9ab1d79b70>


  Mrv1652306172221482D          

  6  5  0  0  0  0            999 V2000
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 O   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
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  CHG  1   4  -1
M  END
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3D MOL for #<Metabolite:0x00007f9ab1d79b70>

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3D SDF for #<Metabolite:0x00007f9ab1d79b70>

  Mrv1652306172221482D          

  6  5  0  0  0  0            999 V2000
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 O   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
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  CHG  1   4  -1
M  END
> <DATABASE_ID>
MMDBc0055279

> <DATABASE_NAME>
MIME

> <SMILES>
[O-]S(=O)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O3S/c3-1-2-6(4)5/h1H,2H2,(H,4,5)/p-1

> <INCHI_KEY>
GPIFJZBDHMKDSK-UHFFFAOYSA-M

> <FORMULA>
C2H3O3S

> <MOLECULAR_WEIGHT>
107.1

> <EXACT_MASS>
106.980838711

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
8.466993010170292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxoethane-1-sulfinate

> <JCHEM_LOGP>
-1.2226000000000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.512665038949912

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0000000002901417

> <JCHEM_PKA_STRONGEST_BASIC>
-7.174413486610268

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
19.497500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-oxoethanesulfinate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9ab1d79b70>
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PDB for #<Metabolite:0x00007f9ab1d79b70>
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       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.770  -4.001   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.770   1.334   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       1.540   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    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1                                                            
CONECT    4    6                                                            
CONECT    5    6                                                            
CONECT    6    2    4    5                                                  
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for #<Metabolite:0x00007f9ab1d79b70>
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SMILES for #<Metabolite:0x00007f9ab1d79b70>
[O-]S(=O)CC=O
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INCHI for #<Metabolite:0x00007f9ab1d79b70>
InChI=1S/C2H4O3S/c3-1-2-6(4)5/h1H,2H2,(H,4,5)/p-1
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Synonyms
ValueSource
2-SulphinoacetaldehydeGenerator
Molecular FormulaC2H3O3S
Average Mass107.1
Monoisotopic Mass106.980838711
IUPAC Name2-oxoethane-1-sulfinate
Traditional Name2-oxoethanesulfinate
CAS Registry NumberNot Available
SMILES
[O-]S(=O)CC=O
InChI Identifier
InChI=1S/C2H4O3S/c3-1-2-6(4)5/h1H,2H2,(H,4,5)/p-1
InChI KeyGPIFJZBDHMKDSK-UHFFFAOYSA-M