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Showing NP-Card for Disodium succinate (NP0338551)

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Record Information
Version2.0
Created at2024-09-11 16:00:11 UTC
Updated at2024-09-11 16:00:12 UTC
NP-MRD IDNP0338551
Secondary Accession NumbersNone
Natural Product Identification
Common NameDisodium succinate
DescriptionDisodium succinate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Disodium succinate is a weakly acidic compound (based on its pKa). Disodium succinate is an odorless tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338551 (Disodium succinate)


  Mrv0541 02241221292D          

 10  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0018    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  4   1   1   2   1   3  -1   9  -1
M  END
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3D MOL for NP0338551 (Disodium succinate)

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3D SDF for NP0338551 (Disodium succinate)

  Mrv0541 02241221292D          

 10  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0018    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  4   1   1   2   1   3  -1   9  -1
M  END
> <DATABASE_ID>
NP0338551

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);;/q;2*+1/p-2

> <INCHI_KEY>
ZDQYSKICYIVCPN-UHFFFAOYSA-L

> <FORMULA>
C4H4Na2O4

> <MOLECULAR_WEIGHT>
162.0517

> <EXACT_MASS>
161.990497966

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.326672266179747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium butanedioate

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.3984829673333332

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.686912179291601

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.554166510976347

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
45.211200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium succinate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338551 (Disodium succinate)
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PDB for NP0338551 (Disodium succinate)
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 Na   UNK     0       0.000   0.000   0.000  0.00  0.00          Na+1
HETATM    2 Na   UNK     0       1.870   0.000   0.000  0.00  0.00          Na+1
HETATM    3  O   UNK     0      -3.334  -4.620   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0      -2.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.001  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.667  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.001  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.001  -3.080   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       3.334  -5.390   0.000  0.00  0.00           O+0
CONECT    3    4                                                            
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   14    0
END

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3D PDB for NP0338551 (Disodium succinate)
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SMILES for NP0338551 (Disodium succinate)
[Na+].[Na+].[O-]C(=O)CCC([O-])=O
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INCHI for NP0338551 (Disodium succinate)
InChI=1S/C4H6O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);;/q;2*+1/p-2
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Synonyms
ValueSource
Anhydrous disodium succinateChEBI
Anhydrous sodium succinateChEBI
Disodium succinate (anh.)ChEBI
Disodium succinate (anhydrous)ChEBI
Succinic acid disodium saltChEBI
Anhydrous disodium succinic acidGenerator
Anhydrous sodium succinic acidGenerator
Disodium succinic acid (anh.)Generator
Disodium succinic acid (anhydrous)Generator
Succinate disodium saltGenerator
Disodium succinic acidGenerator
Chemical FormulaC4H4Na2O4
Average Mass162.0517 Da
Monoisotopic Mass161.99050 Da
IUPAC Namedisodium butanedioate
Traditional Namedisodium succinate
CAS Registry NumberNot Available
SMILES
[Na+].[Na+].[O-]C(=O)CCC([O-])=O
InChI Identifier
InChI=1S/C4H6O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);;/q;2*+1/p-2
InChI KeyZDQYSKICYIVCPN-UHFFFAOYSA-L
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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassDicarboxylic acids and derivatives  
Direct ParentDicarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Fatty acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Carboxylic acid salt
    • 

  • Organic alkali metal salt
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic sodium salt
    • 

  • Organic salt
    • 

  • 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
logP-0.4ChemAxon
logS0.15ALOGPS
pKa (Strongest Acidic)3.55ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.21 m³·mol⁻¹ChemAxon
Polarizability9.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037128  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016122  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9020  
PDB IDNot Available
ChEBI ID63675  
Good Scents IDNot Available
References
General ReferencesNot Available