Showing metabocard for 2-Hydroxy-3-oxopropane-1-sulfonate (MMDBc0031951)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:56:16 UTC
Update Date2022-08-31 18:26:44 UTC
Metabolite IDMMDBc0031951
Metabolite Identification
Common Name2-Hydroxy-3-oxopropane-1-sulfonate
DescriptionAn organosulfonate oxoanion that is the conjugate base of 3-sulfolactaldehyde, obtained by deprotonation of the sulfo group; major species at pH 7.3.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb375e2418>

 
  Mrv1533006071509432D          
 
  9  8  0  0  0  0            999 V2000
   10.6246   -9.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3775  -10.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0886   -9.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7997  -10.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363  -10.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0886   -8.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363  -11.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4729  -10.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363   -9.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  2  0  0  0  0
  3  6  1  0  0  0  0
  3  4  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb375e2418>

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3D SDF for #<Metabolite:0x00007fdb375e2418>
 
  Mrv1533006071509432D          
 
  9  8  0  0  0  0            999 V2000
   10.6246   -9.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3775  -10.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0886   -9.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7997  -10.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363  -10.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0886   -8.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363  -11.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4729  -10.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363   -9.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  2  0  0  0  0
  3  6  1  0  0  0  0
  3  4  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031951

> <DATABASE_NAME>
MIME

> <SMILES>
OC(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)

> <INCHI_KEY>
GVEIZEMJOBQMCQ-UHFFFAOYSA-N

> <FORMULA>
C3H6O5S

> <MOLECULAR_WEIGHT>
154.14

> <EXACT_MASS>
153.993594467

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.190019626962073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-oxopropane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-1.9669630196666663

> <ALOGPS_LOGS>
-0.27

> <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>
91.67

> <JCHEM_REFRACTIVITY>
27.8521

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-oxopropane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb375e2418>
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PDB for #<Metabolite:0x00007fdb375e2418>
HEADER    PROTEIN                                 07-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JUN-15         0                                  
HETATM    1  O   UNK     0      19.833 -18.271   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      21.238 -19.052   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.565 -18.271   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.893 -19.052   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      25.454 -19.052   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0      22.565 -16.709   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      25.454 -20.613   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      27.016 -19.052   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      25.454 -17.490   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    3    1                                                       
CONECT    3    2    6    4                                                  
CONECT    4    3    5                                                       
CONECT    5    7    8    4    9                                             
CONECT    6    3                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007fdb375e2418>
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SMILES for #<Metabolite:0x00007fdb375e2418>
OC(CS(O)(=O)=O)C=O
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INCHI for #<Metabolite:0x00007fdb375e2418>
InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)
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Synonyms
ValueSource
2-Hydroxy-3-sulfopropanalChEBI
SulpholactaldehydeChEBI
2-Hydroxy-3-sulphopropanalGenerator
SulfolactaldehydeGenerator
2-Hydroxy-3-oxopropane-1-sulfonic acidGenerator
2-Hydroxy-3-oxopropane-1-sulphonateGenerator
2-Hydroxy-3-oxopropane-1-sulphonic acidGenerator
2-Hydroxy-3-oxopropane-1-sulfonateGenerator
Molecular FormulaC3H6O5S
Average Mass154.14
Monoisotopic Mass153.993594467
IUPAC Name2-hydroxy-3-oxopropane-1-sulfonic acid
Traditional Name2-hydroxy-3-oxopropane-1-sulfonic acid
CAS Registry NumberNot Available
SMILES
OC(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)
InChI KeyGVEIZEMJOBQMCQ-UHFFFAOYSA-N