Np mrd loader

Showing NP-Card for 5-(Methylthio)-2-oxo-pentanoic acid (NP0054977)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-28 01:10:01 UTC
Updated at2022-04-28 01:10:01 UTC
NP-MRD IDNP0054977
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-(Methylthio)-2-oxo-pentanoic acid
Description5-Methylthio-2-oxopentanoic acid, also known as 2-oxo-5-methylthiopentanoate, belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain. 5-(Methylthio)-2-oxo-pentanoic acid is found in Arabidopsis thaliana. Based on a literature review very few articles have been published on 5-methylthio-2-oxopentanoic acid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0054977 (5-(Methylthio)-2-oxo-pentanoic acid)


  Mrv1652304282203102D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for NP0054977 (5-(Methylthio)-2-oxo-pentanoic acid)

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.7051    1.0230    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105   -0.7413    0.8944 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -0.9475   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870   -0.5095   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509   -0.6315   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -0.2095   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -0.2830   -1.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.2547    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    0.3503    1.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    0.6315    0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    1.2191    2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    1.6304    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    1.3532    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -0.3628   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -2.0342   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    0.5451    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929   -1.1333    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259   -1.6937   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -0.0723   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484    1.6112    0.6509 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  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8 10  1  0
  8  9  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
 10 20  1  0
M  END
Download

3D SDF for NP0054977 (5-(Methylthio)-2-oxo-pentanoic acid)


  Mrv1652304282203102D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCCC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)

> <INCHI_KEY>
MPJMAJLPWRBNBU-UHFFFAOYSA-N

> <FORMULA>
C6H10O3S

> <MOLECULAR_WEIGHT>
162.2

> <EXACT_MASS>
162.035065356

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.322640209274446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(methylsulfanyl)-2-oxopentanoic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
1.4126784546666666

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4371643752082464

> <JCHEM_PKA_STRONGEST_BASIC>
-9.657310759434493

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
39.825900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(methylsulfanyl)-2-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0054977 (5-(Methylthio)-2-oxo-pentanoic acid)

Download
PDB for NP0054977 (5-(Methylthio)-2-oxo-pentanoic acid)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       3.286   3.437   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

Download
3D PDB for NP0054977 (5-(Methylthio)-2-oxo-pentanoic acid)
Download
SMILES for NP0054977 (5-(Methylthio)-2-oxo-pentanoic acid)
CSCCCC(=O)C(O)=O
Download
INCHI for NP0054977 (5-(Methylthio)-2-oxo-pentanoic acid)
InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)
Download
View in JSmol
Synonyms
ValueSource
2-oxo-5-Methylthiopentanoic acidChEBI
5-(Methylthio)-2-oxo-pentanoic acidChEBI
2-oxo-5-MethylthiopentanoateGenerator
5-(Methylthio)-2-oxo-pentanoateGenerator
5-Methylthio-2-oxopentanoateGenerator
Chemical FormulaC6H10O3S
Average Mass162.2000 Da
Monoisotopic Mass162.03507 Da
IUPAC Name5-(methylsulfanyl)-2-oxopentanoic acid
Traditional Name5-(methylsulfanyl)-2-oxopentanoic acid
CAS Registry NumberNot Available
SMILES
CSCCCC(=O)C(O)=O
InChI Identifier
InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)
InChI KeyMPJMAJLPWRBNBU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arabidopsis thalianaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentThia fatty acids  
Alternative Parents
Substituents
  • Short-chain keto acid
    • 

  • Thia fatty acid
    • 

  • Alpha-keto acid
    • 

  • Keto acid
    • 

  • Alpha-hydroxy ketone
    • 

  • Ketone
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Dialkylthioether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organosulfur compound
    • 

  • Organic oxygen compound
    • 

  • 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
logP0.22ALOGPS
logP1.41ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.44ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.83 m³·mol⁻¹ChemAxon
Polarizability16.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00007476  
Chemspider ID11290589  
KEGG Compound IDC17211  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22266652  
PDB IDNot Available
ChEBI ID50260  
Good Scents IDNot Available
References
General References