Showing metabocard for Cysteic acid (MMDBc0029697)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:37:59 UTC
Update Date2022-08-31 17:12:44 UTC
Metabolite IDMMDBc0029697
Metabolite Identification
Common NameCysteic acid
DescriptionCysteic acid is an amino acid formed in the oxidation of cysteine; it is a precursor of taurine.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f5a57f4fcf0>


  Mrv0541 02231219352D          

 10  9  0  0  0  0            999 V2000
   22.6051   -9.6576    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.3197  -10.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7472   -9.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1926  -10.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0176   -8.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4617   -8.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1762  -10.4826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1762   -9.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8907   -9.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4617   -9.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f5a57f4fcf0>

HMDB0002757
     RDKit          3D
Cysteic acid
 17 16  0  0  0  0  0  0  0  0999 V2000
    0.8636    1.2573    0.7025 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -0.1330    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800   -0.4180   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    0.2923    0.0344 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4676   -0.1638    1.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256    1.7905    0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831   -0.0891   -1.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -0.8743    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -2.1148   -0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -0.2436   -0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    1.5870    1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    1.6999    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -0.5437    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -1.5178   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    0.0071   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -1.0109   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    0.4748   -0.8344 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  2  0
  4  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  7 16  1  0
 10 17  1  0
M  END
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3D SDF for #<Metabolite:0x00007f5a57f4fcf0>


  Mrv0541 02231219352D          

 10  9  0  0  0  0            999 V2000
   22.6051   -9.6576    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.3197  -10.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7472   -9.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1926  -10.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0176   -8.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4617   -8.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1762  -10.4826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1762   -9.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8907   -9.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4617   -9.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029697

> <DATABASE_NAME>
MIME

> <SMILES>
NC(CS(O)(=O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)

> <INCHI_KEY>
XVOYSCVBGLVSOL-UHFFFAOYSA-N

> <FORMULA>
C3H7NO5S

> <MOLECULAR_WEIGHT>
169.156

> <EXACT_MASS>
169.004493029

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
13.559896862018855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-sulfopropanoic acid

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-2.957299196822919

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.2422625178335887

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7161956659222701

> <JCHEM_PKA_STRONGEST_BASIC>
8.793320902393107

> <JCHEM_POLAR_SURFACE_AREA>
117.68999999999998

> <JCHEM_REFRACTIVITY>
30.435

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f5a57f4fcf0>

HMDB0002757
     RDKit          3D
Cysteic acid
 17 16  0  0  0  0  0  0  0  0999 V2000
    0.8636    1.2573    0.7025 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -0.1330    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800   -0.4180   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    0.2923    0.0344 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4676   -0.1638    1.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256    1.7905    0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831   -0.0891   -1.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -0.8743    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -2.1148   -0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -0.2436   -0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    1.5870    1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    1.6999    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -0.5437    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -1.5178   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    0.0071   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -1.0109   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    0.4748   -0.8344 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  2  0
  4  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  7 16  1  0
 10 17  1  0
M  END
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PDB for #<Metabolite:0x00007f5a57f4fcf0>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      42.196 -18.028   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      43.530 -18.798   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      36.861 -18.028   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      41.426 -19.361   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      42.966 -16.694   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      38.195 -15.717   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      39.529 -19.568   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      39.529 -18.028   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.863 -17.258   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.195 -17.258   0.000  0.00  0.00           C+0
CONECT    1    2    4    5    9                                             
CONECT    2    1                                                            
CONECT    3   10                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6   10                                                            
CONECT    7    8                                                            
CONECT    8    7    9   10                                                  
CONECT    9    1    8                                                       
CONECT   10    3    6    8                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for #<Metabolite:0x00007f5a57f4fcf0>

COMPND    HMDB0002757
HETATM    1  N1  UNL     1       0.864   1.257   0.702  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.613  -0.133   0.534  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.480  -0.418  -0.440  1.00  0.00           C  
HETATM    4  S1  UNL     1      -2.032   0.292   0.034  1.00  0.00           S  
HETATM    5  O1  UNL     1      -2.468  -0.164   1.391  1.00  0.00           O  
HETATM    6  O2  UNL     1      -1.926   1.791   0.074  1.00  0.00           O  
HETATM    7  O3  UNL     1      -3.183  -0.089  -1.126  1.00  0.00           O  
HETATM    8  C3  UNL     1       1.826  -0.874   0.088  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.771  -2.115  -0.107  1.00  0.00           O  
HETATM   10  O5  UNL     1       3.043  -0.244  -0.127  1.00  0.00           O  
HETATM   11  H1  UNL     1       0.954   1.587   1.662  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.462   1.700   0.001  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.294  -0.544   1.524  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.594  -1.518  -0.531  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.218   0.007  -1.433  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.069  -1.011  -1.412  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.143   0.475  -0.834  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    8   13
CONECT    3    4   14   15
CONECT    4    5    5    6    6
CONECT    4    7
CONECT    7   16
CONECT    8    9    9   10
CONECT   10   17
END
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SMILES for #<Metabolite:0x00007f5a57f4fcf0>

NC(CS(O)(=O)=O)C(O)=O
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INCHI for #<Metabolite:0x00007f5a57f4fcf0>

InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)
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Synonyms
ValueSource
3-SulfoalanineChEBI
beta-SulfoalanineChEBI
Cysteine sulfonic acidChEBI
3-SulphoalanineGenerator
b-SulfoalanineGenerator
b-SulphoalanineGenerator
beta-SulphoalanineGenerator
Β-sulfoalanineGenerator
Β-sulphoalanineGenerator
Cysteine sulfonateGenerator
Cysteine sulphonateGenerator
Cysteine sulphonic acidGenerator
CysteateGenerator
2-Amino-3-sulfopropanoateHMDB
2-Amino-3-sulfopropanoic acidHMDB
2-Amino-3-sulfopropionateHMDB
2-Amino-3-sulfopropionic acidHMDB
CepteateHMDB
Cepteic acidHMDB
CipteateHMDB
Cipteic acidHMDB
CysteinateHMDB
CysteinesulfonateHMDB
Cysteinesulfonic acidHMDB
Cysteinic acidHMDB
CysterateHMDB
Cysteric acidHMDB
L-CysteateHMDB
L-Cysteic acidHMDB
3 SulfoalanineHMDB
Acid, cysteicHMDB
beta SulfoalanineHMDB
Molecular FormulaC3H7NO5S
Average Mass169.156
Monoisotopic Mass169.004493029
IUPAC Name2-amino-3-sulfopropanoic acid
Traditional Namecysteic acid
CAS Registry Number498-40-8
SMILES
NC(CS(O)(=O)=O)C(O)=O
InChI Identifier
InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)
InChI KeyXVOYSCVBGLVSOL-UHFFFAOYSA-N