Showing metabocard for 2-sulfinoacetaldehyde (MMDBc0055279)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:48:06 UTC
Update Date2022-08-12 20:09:19 UTC
Metabolite IDMMDBc0055279
Metabolite Identification
Common Name2-sulfinoacetaldehyde
Description2-sulfinoacetaldehyde 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 very few articles have been published on 2-sulfinoacetaldehyde.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb58bf3368>


  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:0x00007fdb58bf3368>

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3D SDF for #<Metabolite:0x00007fdb58bf3368>

  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:0x00007fdb58bf3368>
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PDB for #<Metabolite:0x00007fdb58bf3368>
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:0x00007fdb58bf3368>
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SMILES for #<Metabolite:0x00007fdb58bf3368>
[O-]S(=O)CC=O
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INCHI for #<Metabolite:0x00007fdb58bf3368>
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