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Showing NP-Card for (methylthio)acetic acid (NP0298928)

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Record Information
Version1.0
Created at2022-09-10 10:28:29 UTC
Updated at2022-09-10 10:28:29 UTC
NP-MRD IDNP0298928
Secondary Accession NumbersNone
Natural Product Identification
Common Name(methylthio)acetic acid
Description(Methylthio)acetic acid, also known as (methylsulfanyl)acetate or S-methylthioglycolate, belongs to the class of organic compounds known as straight chain fatty acids. (methylthio)acetic acid is found in Carica papaya. It was first documented in 1965 (PMID: 14333570). These are fatty acids with a straight aliphatic chain (methylthio)acetic acid is a weakly acidic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0298928 ((methylthio)acetic acid)


  Mrv1652306031607302D          

  6  5  0  0  0  0            999 V2000
   -0.4125    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
    2.0625   -0.7145    0.0000 O   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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  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  1  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
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3D MOL for NP0298928 ((methylthio)acetic acid)

     RDKit          3D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.9075   -0.2784    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -0.4650   -0.7710 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    0.3958   -1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -0.1994   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -1.3121   -0.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    0.4219    0.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -0.2510    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206    0.6173    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090   -1.1449    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    0.3316   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.5054   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087    0.1612    0.9958 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  6  1  0
  4  5  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  6 12  1  0
M  END
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3D SDF for NP0298928 ((methylthio)acetic acid)


  Mrv1652306031607302D          

  6  5  0  0  0  0            999 V2000
   -0.4125    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
    2.0625   -0.7145    0.0000 O   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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  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  1  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0298928

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)

> <INCHI_KEY>
HGTBAIVLETUVCG-UHFFFAOYSA-N

> <FORMULA>
C3H6O2S

> <MOLECULAR_WEIGHT>
106.14

> <EXACT_MASS>
106.008850607

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.179505948078898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylsulfanyl)acetic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
0.39022891700000006

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.36447528982951

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
25.1239

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(methylthio)acetic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0298928 ((methylthio)acetic acid)

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PDB for NP0298928 ((methylthio)acetic acid)
HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -0.770   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       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.540  -2.667   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    6                                                            
CONECT    2    3    6                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    2                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0298928 ((methylthio)acetic acid)
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SMILES for NP0298928 ((methylthio)acetic acid)
CSCC(O)=O
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INCHI for NP0298928 ((methylthio)acetic acid)
InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)
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Synonyms
ValueSource
2-Methylthioacetic acidChEBI
Methylmercaptoacetic acidChEBI
Methylsulfenylacetic acidChEBI
S-MethylthioglycolateChEBI
(Methylsulfanyl)acetic acidKegg
(Methylsulfanyl)acetateKegg
2-MethylthioacetateGenerator
MethylmercaptoacetateGenerator
MethylsulfenylacetateGenerator
MethylsulphenylacetateGenerator
Methylsulphenylacetic acidGenerator
S-Methylthioglycolic acidGenerator
(Methylsulphanyl)acetateGenerator
(Methylsulphanyl)acetic acidGenerator
(Methylthio)acetateGenerator
(Methylthio)acetic acidKEGG
2-(Methylsulfanyl)acetateGenerator
2-(Methylsulphanyl)acetateGenerator
2-(Methylsulphanyl)acetic acidGenerator
Chemical FormulaC3H6O2S
Average Mass106.1400 Da
Monoisotopic Mass106.00885 Da
IUPAC Name2-(methylsulfanyl)acetic acid
Traditional Name(methylthio)acetic acid
CAS Registry NumberNot Available
SMILES
CSCC(O)=O
InChI Identifier
InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)
InChI KeyHGTBAIVLETUVCG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Carica papayaLOTUS Database
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
logP-0.15ALOGPS
logP0.39ChemAxon
logS-0.24ALOGPS
pKa (Strongest Acidic)4.36ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.12 m³·mol⁻¹ChemAxon
Polarizability10.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC03173  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75551  
PDB IDNot Available
ChEBI ID47870  
Good Scents IDNot Available
References
General References
  1. BARNSLEY EA, YOUNG L: BIOCHEMICAL STUDIES OF TOXIC AGENTS. THE METABOLISM OF IODOMETHANE. Biochem J. 1965 Apr;95:77-81. doi: 10.1042/bj0950077. [PubMed:14333570  ] 
  2. LOTUS database [Link]