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Showing metabocard for 2-Mercaptopropanoic acid (HMDB0031520)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:48 UTC
Update Date2023-02-21 17:20:44 UTC
HMDB IDHMDB0031520
Secondary Accession Numbers
  • HMDB31520
Metabolite Identification
Common Name2-Mercaptopropanoic acid
Description2-Mercaptopropanoic acid, also known as 2-thiolactic acid or 2-thiolactate, belongs to the class of organic compounds known as alpha-mercaptocarboxylic acids. These are carboxylic acids that bear a thiol group at the C-2 position. Alpha-mercaptocarboxylic acids have the general formula RC(S)C(=O)O, where R = H, organyl group. 2-Mercaptopropanoic acid is a meaty, roasted, and sulfurous tasting compound. Based on a literature review a significant number of articles have been published on 2-Mercaptopropanoic acid.
Structure
Data?1677000044
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031520 (2-Mercaptopropanoic acid)

  Mrv0541 05061305582D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
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3D MOL for HMDB0031520 (2-Mercaptopropanoic acid)

HMDB0031520
     RDKit          3D
2-Mercaptopropanoic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.6173   -0.8540   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    0.4623   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    1.5072    0.6249 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    0.2675    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    0.6459    2.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -0.3444    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -1.5897   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -0.7793   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -1.2026   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.0028   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    1.1631    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240   -0.2788   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  6 12  1  0
M  END
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3D SDF for HMDB0031520 (2-Mercaptopropanoic acid)

  Mrv0541 05061305582D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031520

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(S)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)

> <INCHI_KEY>
PMNLUUOXGOOLSP-UHFFFAOYSA-N

> <FORMULA>
C3H6O2S

> <MOLECULAR_WEIGHT>
106.144

> <EXACT_MASS>
106.008850126

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.035380959544131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-sulfanylpropanoic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.5719839493333331

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.75754549564817

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.349081695513381

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
24.966800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiolactic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031520 (2-Mercaptopropanoic acid)

HMDB0031520
     RDKit          3D
2-Mercaptopropanoic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.6173   -0.8540   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    0.4623   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    1.5072    0.6249 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    0.2675    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    0.6459    2.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -0.3444    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -1.5897   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -0.7793   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -1.2026   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.0028   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    1.1631    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240   -0.2788   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  6 12  1  0
M  END
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PDB for HMDB0031520 (2-Mercaptopropanoic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031520 (2-Mercaptopropanoic acid)

COMPND    HMDB0031520
HETATM    1  C1  UNL     1      -0.617  -0.854  -0.588  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.112   0.462  -0.052  1.00  0.00           C  
HETATM    3  S1  UNL     1      -1.387   1.507   0.625  1.00  0.00           S  
HETATM    4  C3  UNL     1       1.029   0.267   0.889  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.978   0.646   2.088  1.00  0.00           O  
HETATM    6  O2  UNL     1       2.207  -0.344   0.482  1.00  0.00           O  
HETATM    7  H1  UNL     1       0.208  -1.590  -0.450  1.00  0.00           H  
HETATM    8  H2  UNL     1      -0.846  -0.779  -1.675  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.535  -1.203  -0.089  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.329   1.003  -0.942  1.00  0.00           H  
HETATM   11  H5  UNL     1      -2.679   1.163   0.227  1.00  0.00           H  
HETATM   12  H6  UNL     1       2.424  -0.279  -0.514  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4   10
CONECT    3   11
CONECT    4    5    5    6
CONECT    6   12
END
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SMILES for HMDB0031520 (2-Mercaptopropanoic acid)

CC(S)C(O)=O
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INCHI for HMDB0031520 (2-Mercaptopropanoic acid)

InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC3H6O2S
Average Molecular Weight106.144
Monoisotopic Molecular Weight106.008850126
IUPAC Name2-sulfanylpropanoic acid
Traditional Namethiolactic acid
CAS Registry Number79-42-5
SMILES
CC(S)C(O)=O
InChI Identifier
InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)
InChI KeyPMNLUUOXGOOLSP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-mercaptocarboxylic acids. These are carboxylic acids that bear a thiol group at the C-2 position. Alpha-mercaptocarboxylic acids have the general formula RC(S)C(=O)O, where R = H, organyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct Parentalpha-Mercaptocarboxylic acids
Alternative Parents
Substituents
  • 2-mercaptocarboxylic acid
  • Monocarboxylic acid or derivatives
  • Alkylthiol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point12 °CNot Available
Boiling Point117.00 °C. @ 16.00 mm HgThe Good Scents Company Information System
Water Solubility115200 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.492 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008120
KNApSAcK IDNot Available
Chemspider ID56121
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThiolactic acid
METLIN IDNot Available
PubChem Compound62326
PDB IDNot Available
ChEBI ID47872
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028751
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .