Showing metabocard for Hypotaurine (MMDBc0029521)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:25:47 UTC
Update Date2024-04-30 19:37:02 UTC
Metabolite IDMMDBc0029521
Metabolite Identification
Common NameHypotaurine
DescriptionHypotaurine is a product of enzyme cysteamine dioxygenase [EC 1.13.11.19] in taurine and hypotaurine metabolism pathway (KEGG). It may function as an antioxidant and a protective agent under physiological conditions (PMID 14992269 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000564af3bf4e80>


  Mrv1652305271900162D          

  6  5  0  0  0  0            999 V2000
   -0.1178   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    0.0684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -0.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853    0.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -0.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000564af3bf4e80>

HMDB0000965
     RDKit          3D
Hypotaurine
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.0357    0.5711   -0.1955 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714    0.4410   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -0.5709    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028   -0.8541   -0.3195 S   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3422   -1.7942    0.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    0.6289   -0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    1.0418   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -0.3977    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    1.4516   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    0.1569   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -0.0924    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -1.4932    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    0.9111    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  6 13  1  0
M  END
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3D SDF for #<Metabolite:0x0000564af3bf4e80>


  Mrv1652305271900162D          

  6  5  0  0  0  0            999 V2000
   -0.1178   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    0.0684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -0.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853    0.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -0.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029521

> <DATABASE_NAME>
MIME

> <SMILES>
NCCS(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)

> <INCHI_KEY>
VVIUBCNYACGLLV-UHFFFAOYSA-N

> <FORMULA>
C2H7NO2S

> <MOLECULAR_WEIGHT>
109.147

> <EXACT_MASS>
109.019749163

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.155904259627393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethane-1-sulfinic acid

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-2.7011833506339884

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6837092025855522

> <JCHEM_PKA_STRONGEST_BASIC>
9.639469196544843

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
23.162200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hypotaurine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x0000564af3bf4e80>

HMDB0000965
     RDKit          3D
Hypotaurine
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.0357    0.5711   -0.1955 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714    0.4410   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -0.5709    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028   -0.8541   -0.3195 S   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3422   -1.7942    0.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    0.6289   -0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    1.0418   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -0.3977    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    1.4516   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    0.1569   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -0.0924    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -1.4932    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    0.9111    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  6 13  1  0
M  END
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PDB for #<Metabolite:0x0000564af3bf4e80>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.220  -0.646   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.114   0.128   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      -1.554   0.121   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.462  -0.631   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.093   1.674   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -2.894  -0.646   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    6                                                       
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for #<Metabolite:0x0000564af3bf4e80>

COMPND    HMDB0000965
HETATM    1  N1  UNL     1       2.036   0.571  -0.195  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.671   0.441  -0.723  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.020  -0.571   0.179  1.00  0.00           C  
HETATM    4  S1  UNL     1      -1.703  -0.854  -0.319  1.00  0.00           S  
HETATM    5  O1  UNL     1      -2.342  -1.794   0.702  1.00  0.00           O  
HETATM    6  O2  UNL     1      -2.537   0.629  -0.234  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.670   1.042  -0.857  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.392  -0.398   0.045  1.00  0.00           H  
HETATM    9  H3  UNL     1       0.200   1.452  -0.576  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.653   0.157  -1.774  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.053  -0.092   1.200  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.578  -1.493   0.226  1.00  0.00           H  
HETATM   13  H7  UNL     1      -2.545   0.911   0.712  1.00  0.00           H  
CONECT    1    2    7    8
CONECT    2    3    9   10
CONECT    3    4   11   12
CONECT    4    5    5    6
CONECT    6   13
END
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SMILES for #<Metabolite:0x0000564af3bf4e80>

NCCS(O)=O
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INCHI for #<Metabolite:0x0000564af3bf4e80>

InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
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Synonyms
ValueSource
2-Aminoethanesulfinic acidChEBI
2-AminoethanesulfinateGenerator
2-AminoethanesulphinateGenerator
2-Aminoethanesulphinic acidGenerator
2-Amino-ethanesulfinateHMDB
2-Amino-ethanesulfinic acidHMDB
2-AminoethylsulfinateHMDB
2-Aminoethylsulfinic acidHMDB
CystaminesulfinateHMDB
Cystaminesulfinic acidHMDB
Molecular FormulaC2H7NO2S
Average Mass109.147
Monoisotopic Mass109.019749163
IUPAC Name2-aminoethane-1-sulfinic acid
Traditional Namehypotaurine
CAS Registry Number300-84-5
SMILES
NCCS(O)=O
InChI Identifier
InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
InChI KeyVVIUBCNYACGLLV-UHFFFAOYSA-N