Showing metabocard for 3-Mercaptolactic acid (MMDBc0047938)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-23 23:16:59 UTC
Update Date2022-09-01 02:02:31 UTC
Metabolite IDMMDBc0047938
Metabolite Identification
Common Name3-Mercaptolactic acid
Description3-Mercaptolactic acid is a thiol that has been confirmed to be found in urine (PMID 8852041 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f5a5e01b890>

Phosphatidylinositol phosphate.mol
  Mrv0541 02231219222D          

  7  6  0  0  0  0            999 V2000
    0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -1.0717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f5a5e01b890>

HMDB0002127
     RDKit          3D
3-Mercaptolactic acid
 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.8537    1.0659    1.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119    0.4352    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    0.8897   -0.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -0.7641    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -1.2883   -0.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806   -0.4919    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932    0.6923   -0.9734 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109    1.7116   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122   -1.5678    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -1.1016   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -1.4657    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022   -0.1257    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    2.0103   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007f5a5e01b890>

Phosphatidylinositol phosphate.mol
  Mrv0541 02231219222D          

  7  6  0  0  0  0            999 V2000
    0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -1.0717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047938

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)

> <INCHI_KEY>
OLQOVQTWRIJPRE-UHFFFAOYSA-N

> <FORMULA>
C3H6O3S

> <MOLECULAR_WEIGHT>
122.143

> <EXACT_MASS>
122.003764748

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.980790086499548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.4232775486666668

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.947769852378148

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.733118497709343

> <JCHEM_PKA_STRONGEST_BASIC>
-3.921683525194795

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
26.566100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-mercaptolactic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f5a5e01b890>

HMDB0002127
     RDKit          3D
3-Mercaptolactic acid
 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.8537    1.0659    1.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119    0.4352    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    0.8897   -0.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -0.7641    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -1.2883   -0.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806   -0.4919    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932    0.6923   -0.9734 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109    1.7116   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122   -1.5678    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -1.1016   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -1.4657    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022   -0.1257    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    2.0103   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
M  END
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PDB for #<Metabolite:0x00007f5a5e01b890>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Phosphatidylinositol phosphate.mol                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       0.385   0.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.385  -0.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.925  -0.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.385  -2.001   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.385   2.001   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.925   0.667   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       1.925  -2.001   0.000  0.00  0.00           S+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    7                                                       
CONECT    5    1                                                            
CONECT    6    1                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007f5a5e01b890>

COMPND    HMDB0002127
HETATM    1  O1  UNL     1      -0.854   1.066   1.589  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.012   0.435   0.512  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.941   0.890  -0.390  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.200  -0.764   0.256  1.00  0.00           C  
HETATM    5  O3  UNL     1      -0.555  -1.288  -0.999  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.281  -0.492   0.258  1.00  0.00           C  
HETATM    7  S1  UNL     1       1.793   0.692  -0.973  1.00  0.00           S  
HETATM    8  H1  UNL     1      -1.811   1.712  -0.984  1.00  0.00           H  
HETATM    9  H2  UNL     1      -0.412  -1.568   0.988  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.529  -1.102  -1.102  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.793  -1.466   0.098  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.602  -0.126   1.256  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.844   2.010  -0.508  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    8
CONECT    4    5    6    9
CONECT    5   10
CONECT    6    7   11   12
CONECT    7   13
END
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SMILES for #<Metabolite:0x00007f5a5e01b890>

OC(CS)C(O)=O
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INCHI for #<Metabolite:0x00007f5a5e01b890>

InChI=1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)
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Synonyms
ValueSource
3-MercaptolactateGenerator
b-MercaptolactateHMDB
b-Mercaptolactic acidHMDB
beta-MercaptolactateHMDB, MeSH
beta-Mercaptolactic acidHMDB
2-Hydroxy-3-mercaptopropionic acidMeSH, HMDB
Molecular FormulaC3H6O3S
Average Mass122.143
Monoisotopic Mass122.003764748
IUPAC Name2-hydroxy-3-sulfanylpropanoic acid
Traditional Nameβ-mercaptolactic acid
CAS Registry Number2614-83-7
SMILES
OC(CS)C(O)=O
InChI Identifier
InChI=1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)
InChI KeyOLQOVQTWRIJPRE-UHFFFAOYSA-N