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Showing NP-Card for 3-(Methylthio)propionic acid (NP0050647)

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Record Information
Version2.0
Created at2022-04-27 22:00:25 UTC
Updated at2022-04-27 22:00:25 UTC
NP-MRD IDNP0050647
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(Methylthio)propionic acid
Description3-Methylthiopropionic acid, also known as 3-(methylsulfanyl)propanoate or 3-methylthiopropanoate, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. 3-Methylthiopropionic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-(Methylthio)propionic acid is found in Trypanosoma brucei and Xanthomonas campestris manihotis. 3-(Methylthio)propionic acid was first documented in 1978 (PMID: 100496). 3-Methylthiopropionic acid exists in all living organisms, ranging from bacteria to humans (PMID: 3997054) (PMID: 3589145).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0050647 (3-(Methylthio)propionic acid)


  Mrv0541 02231219122D          

  7  6  0  0  0  0            999 V2000
   -0.2034   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -0.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -0.3552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    0.0586    0.0000 C   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
  6  7  1  0  0  0  0
M  END
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3D MOL for NP0050647 (3-(Methylthio)propionic acid)

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3D SDF for NP0050647 (3-(Methylthio)propionic acid)

  Mrv0541 02231219122D          

  7  6  0  0  0  0            999 V2000
   -0.2034   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -0.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -0.3552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    0.0586    0.0000 C   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
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)

> <INCHI_KEY>
CAOMCZAIALVUPA-UHFFFAOYSA-N

> <FORMULA>
C4H8O2S

> <MOLECULAR_WEIGHT>
120.17

> <EXACT_MASS>
120.02450019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.221708609515161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.8347975820000002

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676434451839513

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
29.7249

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylthiopropionic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0050647 (3-(Methylthio)propionic acid)
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PDB for NP0050647 (3-(Methylthio)propionic acid)
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  C   UNK     0      -0.380  -0.663   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.712   0.109   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.953   0.109   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.051  -0.663   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.712   1.648   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       2.285  -0.663   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       3.617   0.109   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    6                                                       
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    3    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0050647 (3-(Methylthio)propionic acid)
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SMILES for NP0050647 (3-(Methylthio)propionic acid)
CSCCC(O)=O
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INCHI for NP0050647 (3-(Methylthio)propionic acid)
InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
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Synonyms
ValueSource
3-Methylthiopropanoic acidChEBI
3-(Methylthio)propionic acidKegg
3-MethylthiopropionateKegg
3-(Methylsulfanyl)propanoateKegg
3-MethylthiopropanoateGenerator
3-(Methylthio)propionateGenerator
3-(Methylsulfanyl)propanoic acidGenerator
3-(Methylsulphanyl)propanoateGenerator
3-(Methylsulphanyl)propanoic acidGenerator
4-ThiapentanoateHMDB
4-Thiapentanoic acidHMDB
3-MethylmercaptopropionateHMDB
3-Methylthiopropionate sodium saltHMDB
3-Methyl-thiopropionateHMDB
3-Methylthiopropionic acidGenerator
Chemical FormulaC4H8O2S
Average Mass120.1700 Da
Monoisotopic Mass120.02450 Da
IUPAC Name3-(methylsulfanyl)propanoic acid
Traditional Name3-methylthiopropionic acid
CAS Registry NumberNot Available
SMILES
CSCCC(O)=O
InChI Identifier
InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
InChI KeyCAOMCZAIALVUPA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Trypanosoma bruceiLOTUS Database
Xanthomonas campestris manihotisBacteria
Chemical Taxonomy
Description Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentStraight chain fatty acids  
Alternative Parents
Substituents
  • Straight chain fatty acid
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.19ALOGPS
logP0.83ChemAxon
logS-0.63ALOGPS
pKa (Strongest Acidic)4.68ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity29.72 m³·mol⁻¹ChemAxon
Polarizability12.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0001527  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022672  
KNApSAcK IDC00001194  
Chemspider ID547  
KEGG Compound IDC08276  
BioCyc IDCPD-7672  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6300  
PubChem Compound563  
PDB IDNot Available
ChEBI ID1438  
Good Scents IDNot Available
References
General References
  1. Yoshida Y: [Analysis of methionine metabolism studied by the gas chromatographic determination of 3-methylthiopropionate in urine and its clinical application]. Hokkaido Igaku Zasshi. 1985 Mar;60(2):183-94. [PubMed:3997054  ] 
  2. Kaji H, Niioka T, Kojima Y, Yoshida Y, Kawakami Y: Urinary 3-methylthiopropionate excretion and the effect of D- or L-methionine ingestion studied in healthy subjects. Res Commun Chem Pathol Pharmacol. 1987 Apr;56(1):101-9. [PubMed:3589145  ] 
  3. Steele RD, Benevenga NJ: Identification of 3-methylthiopropionic acid as an intermediate in mammalian methionine metabolism in vitro. J Biol Chem. 1978 Nov 10;253(21):7844-50. [PubMed:100496  ]