Showing metabocard for (2S)-3-sulfolactaldehyde (MMDBc0054862)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:36:35 UTC
Update Date2022-08-12 20:09:06 UTC
Metabolite IDMMDBc0054862
Metabolite Identification
Common Name(2S)-3-sulfolactaldehyde
DescriptionL-3-sulfolactaldehyde(1-) belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review very few articles have been published on L-3-sulfolactaldehyde(1-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa4e2320e40>


  Mrv1652306172221362D          

 10  9  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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  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
    0.8250    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
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  3  5  1  1  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  2  0  0  0  0
  3 10  1  1  0  0  0
M  CHG  1   6  -1
M  END
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3D MOL for #<Metabolite:0x00007fa4e2320e40>

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3D SDF for #<Metabolite:0x00007fa4e2320e40>

  Mrv1652306172221362D          

 10  9  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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  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
    0.8250    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
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  3  5  1  1  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  2  0  0  0  0
  3 10  1  1  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
MMDBc0054862

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CS([O-])(=O)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)/p-1/t3-/m0/s1

> <INCHI_KEY>
GVEIZEMJOBQMCQ-VKHMYHEASA-M

> <FORMULA>
C3H5O5S

> <MOLECULAR_WEIGHT>
153.13

> <EXACT_MASS>
152.986318015

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.870771282911793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-oxopropane-1-sulfonate

> <JCHEM_LOGP>
-1.9669630196666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.971499798651767

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5127590732899767

> <JCHEM_PKA_STRONGEST_BASIC>
-3.817562717511117

> <JCHEM_POLAR_SURFACE_AREA>
94.5

> <JCHEM_REFRACTIVITY>
26.730400000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-oxopropane-1-sulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fa4e2320e40>
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PDB for #<Metabolite:0x00007fa4e2320e40>
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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   10  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
CONECT    1    3    4                                                       
CONECT    2    3    9                                                       
CONECT    3    1    2    5   10                                             
CONECT    4    1                                                            
CONECT    5    3                                                            
CONECT    6    9                                                            
CONECT    7    9                                                            
CONECT    8    9                                                            
CONECT    9    2    6    7    8                                             
CONECT   10    3                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for #<Metabolite:0x00007fa4e2320e40>
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SMILES for #<Metabolite:0x00007fa4e2320e40>
[H][C@@](O)(CS([O-])(=O)=O)C=O
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INCHI for #<Metabolite:0x00007fa4e2320e40>
InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)/p-1/t3-/m0/s1
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Synonyms
ValueSource
(2S)-3-SulfolactaldehydeChEBI
(2S)-3-Sulfolactaldehyde(1-)ChEBI
(2S)-3-SulpholactaldehydeGenerator
(2S)-3-Sulpholactaldehyde(1-)Generator
L-3-Sulpholactaldehyde(1-)Generator
Molecular FormulaC3H5O5S
Average Mass153.13
Monoisotopic Mass152.986318015
IUPAC Name(2S)-2-hydroxy-3-oxopropane-1-sulfonate
Traditional Name(2S)-2-hydroxy-3-oxopropane-1-sulfonate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CS([O-])(=O)=O)C=O
InChI Identifier
InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)/p-1/t3-/m0/s1
InChI KeyGVEIZEMJOBQMCQ-VKHMYHEASA-M