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Showing metabocard for 3-Mercaptopropanoic acid (HMDB0041604)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:17:51 UTC
Update Date2023-02-21 17:28:51 UTC
HMDB IDHMDB0041604
Secondary Accession Numbers
  • HMDB41604
Metabolite Identification
Common Name3-Mercaptopropanoic acid
Description3-Mercaptopropanoic acid, also known as 3-thiolpropanoate or 3-thiohydracrylic acid, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. 3-Mercaptopropanoic acid exists in all living organisms, ranging from bacteria to humans. 3-Mercaptopropanoic acid is a roasted and sulfurous tasting compound. 3-Mercaptopropanoic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 3-Mercaptopropanoic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041604 (3-Mercaptopropanoic acid)

Structure #1
  Mrv0541 02241207092D          

  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
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
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3D MOL for HMDB0041604 (3-Mercaptopropanoic acid)

HMDB0041604
     RDKit          3D
3-Mercaptopropanoic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2304    1.3309    1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    0.6945    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    0.3764   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    0.2914   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448   -0.5621    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -0.9690   -0.5448 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -0.4807    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991    1.1993   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -0.2896   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -1.5008    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111   -0.0518    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -0.0385   -0.3096 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
  5  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
M  END
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3D SDF for HMDB0041604 (3-Mercaptopropanoic acid)

Structure #1
  Mrv0541 02241207092D          

  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
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041604

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)

> <INCHI_KEY>
DKIDEFUBRARXTE-UHFFFAOYSA-N

> <FORMULA>
C3H6O2S

> <MOLECULAR_WEIGHT>
106.144

> <EXACT_MASS>
106.008850126

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.202464668863485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.44778837199999993

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.207254896328308

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5650648839009635

> <JCHEM_PKA_STRONGEST_BASIC>
-9.578019909528756

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
25.073900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-mercaptopropionic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0041604 (3-Mercaptopropanoic acid)

HMDB0041604
     RDKit          3D
3-Mercaptopropanoic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2304    1.3309    1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    0.6945    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    0.3764   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    0.2914   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448   -0.5621    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -0.9690   -0.5448 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -0.4807    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991    1.1993   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -0.2896   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -1.5008    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111   -0.0518    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -0.0385   -0.3096 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
  5  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
M  END
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PDB for HMDB0041604 (3-Mercaptopropanoic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         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       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.620  -2.667   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.620   0.000   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    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    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 HMDB0041604 (3-Mercaptopropanoic acid)

COMPND    HMDB0041604
HETATM    1  O1  UNL     1       1.230   1.331   1.419  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.293   0.695   0.338  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.537   0.376  -0.177  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.080   0.291  -0.374  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.845  -0.562   0.473  1.00  0.00           C  
HETATM    6  S1  UNL     1      -2.288  -0.969  -0.545  1.00  0.00           S  
HETATM    7  H1  UNL     1       3.061  -0.481   0.068  1.00  0.00           H  
HETATM    8  H2  UNL     1      -0.499   1.199  -0.706  1.00  0.00           H  
HETATM    9  H3  UNL     1       0.285  -0.290  -1.295  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.308  -1.501   0.780  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.211  -0.052   1.381  1.00  0.00           H  
HETATM   12  H6  UNL     1      -3.335  -0.038  -0.310  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    7
CONECT    4    5    8    9
CONECT    5    6   10   11
CONECT    6   12
END
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SMILES for HMDB0041604 (3-Mercaptopropanoic acid)

OC(=O)CCS
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INCHI for HMDB0041604 (3-Mercaptopropanoic acid)

InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(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 Name3-sulfanylpropanoic acid
Traditional Name3-mercaptopropionic acid
CAS Registry Number107-96-0
SMILES
OC(=O)CCS
InChI Identifier
InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)
InChI KeyDKIDEFUBRARXTE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • 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 applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point16.8 °CNot Available
Boiling Point110.00 to 111.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility0Not Available
LogP0.430The 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 IDFDB021759
KNApSAcK IDNot Available
Chemspider ID6267
KEGG Compound IDNot Available
BioCyc IDCPD-7673
BiGG IDNot Available
Wikipedia Link3-Mercaptopropionic acid
METLIN IDNot Available
PubChem Compound6514
PDB IDMPT
ChEBI ID44111
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1191161
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.. .