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Showing NP-Card for Sodium mercaptopyruvate (NP0338586)

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Record Information
Version2.0
Created at2024-09-11 16:12:53 UTC
Updated at2024-09-11 16:12:53 UTC
NP-MRD IDNP0338586
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium mercaptopyruvate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338586 (Sodium mercaptopyruvate)


  Mrv0541 02241221392D          

  8  6  0  0  0  0            999 V2000
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  5  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
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200   -0.4612    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
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3D MOL for NP0338586 (Sodium mercaptopyruvate)

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3D SDF for NP0338586 (Sodium mercaptopyruvate)

  Mrv0541 02241221392D          

  8  6  0  0  0  0            999 V2000
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  5  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
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200   -0.4612    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <DATABASE_ID>
NP0338586

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[O-]C(=O)C(=O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O3S.Na/c4-2(1-7)3(5)6;/h7H,1H2,(H,5,6);/q;+1/p-1

> <INCHI_KEY>
CODUSAVZTZYYDD-UHFFFAOYSA-M

> <FORMULA>
C3H3NaO3S

> <MOLECULAR_WEIGHT>
142.109

> <EXACT_MASS>
141.970059327

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.731800403915598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-oxo-3-sulfanylpropanoate

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.29243937466666664

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.607725794106228

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.912707283795663

> <JCHEM_PKA_STRONGEST_BASIC>
-9.84658227693415

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
36.656

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium β-mercaptopyruvate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338586 (Sodium mercaptopyruvate)
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PDB for NP0338586 (Sodium mercaptopyruvate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       4.207   0.000   0.000  0.00  0.00           S+0
HETATM    8 Na   UNK     0      -1.157  -0.861   0.000  0.00  0.00          Na+1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   12    0
END

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3D PDB for NP0338586 (Sodium mercaptopyruvate)
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SMILES for NP0338586 (Sodium mercaptopyruvate)
[Na+].[O-]C(=O)C(=O)CS
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INCHI for NP0338586 (Sodium mercaptopyruvate)
InChI=1S/C3H4O3S.Na/c4-2(1-7)3(5)6;/h7H,1H2,(H,5,6);/q;+1/p-1
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Synonyms
ValueSource
Sodium mercaptopyruvic acidGenerator
Chemical FormulaC3H3NaO3S
Average Mass142.1090 Da
Monoisotopic Mass141.97006 Da
IUPAC Namesodium 2-oxo-3-sulfanylpropanoate
Traditional Namesodium β-mercaptopyruvate
CAS Registry NumberNot Available
SMILES
[Na+].[O-]C(=O)C(=O)CS
InChI Identifier
InChI=1S/C3H4O3S.Na/c4-2(1-7)3(5)6;/h7H,1H2,(H,5,6);/q;+1/p-1
InChI KeyCODUSAVZTZYYDD-UHFFFAOYSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassKeto acids and derivatives  
Sub ClassAlpha-keto acids and derivatives  
Direct ParentAlpha-keto acids and derivatives  
Alternative Parents
Substituents
  • Alpha-keto acid
    • 

  • Carboxylic acid salt
    • 

  • Ketone
    • 

  • Alkylthiol
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic alkali metal salt
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organosulfur compound
    • 

  • Organic salt
    • 

  • Organic sodium salt
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP0.74ALOGPS
logP0.29ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)2.91ChemAxon
pKa (Strongest Basic)-9.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.2 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.66 m³·mol⁻¹ChemAxon
Polarizability9.73 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 IDFDB021342  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound165847  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available