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Showing NP-Card for Sodium fumarate (NP0338530)

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Record Information
Version2.0
Created at2024-09-11 15:54:37 UTC
Updated at2024-09-11 15:54:37 UTC
NP-MRD IDNP0338530
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium fumarate
DescriptionSodium fumarate, also known as E365, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Sodium fumarate and fumaric acid are sometimes used as terminal electron acceptors in the cultivation of certain anaerobic microorganisms. Sodium fumarate is a weakly acidic compound (based on its pKa). Sodium fumarate, also called disodium fumarate, is a compound with the molecular formula Na2C4H2O4. In humans, sodium fumarate is involved in the metabolic disorder called the glutaminolysis and cancer pathway. Sodium fumarate is an odorless tasting compound. Outside of the human body,. It is the sodium salt of fumaric acid, used as an acidity regulator in processed foods. It appears as an odourless, white, crystalline powder and is soluble in water.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338530 (Sodium fumarate)


  Mrv0541 02241221232D          

 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
    1.6500   -3.7934    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.6500    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  2  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 NP0338530 (Sodium fumarate)

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3D SDF for NP0338530 (Sodium fumarate)

  Mrv0541 02241221232D          

 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
    1.6500   -3.7934    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.6500    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  2  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>
NP0338530

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/b2-1+;;

> <INCHI_KEY>
MSJMDZAOKORVFC-SEPHDYHBSA-L

> <FORMULA>
C4H2Na2O4

> <MOLECULAR_WEIGHT>
160.0358

> <EXACT_MASS>
159.974847902

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.646525088055803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (2E)-but-2-enedioate

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-0.040914331333333324

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.412485134930334

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.545732417201611

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
46.281200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium fumarate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338530 (Sodium fumarate)
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PDB for NP0338530 (Sodium fumarate)
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       3.080  -7.081   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0       1.540  -7.081   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.770  -8.415   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.770  -5.747   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -5.747   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540  -4.414   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.080  -4.414   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0      -0.770  -3.080   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 NP0338530 (Sodium fumarate)
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SMILES for NP0338530 (Sodium fumarate)
[Na+].[Na+].[O-]C(=O)\C=C\C([O-])=O
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INCHI for NP0338530 (Sodium fumarate)
InChI=1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/b2-1+;;
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Synonyms
ValueSource
e365ChEBI
Fumaric acid, disodium saltChEBI
Fumarate, disodium saltGenerator
Sodium fumaric acidGenerator
Chemical FormulaC4H2Na2O4
Average Mass160.0358 Da
Monoisotopic Mass159.97485 Da
IUPAC Namedisodium (2E)-but-2-enedioate
Traditional Namedisodium fumarate
CAS Registry NumberNot Available
SMILES
[Na+].[Na+].[O-]C(=O)\C=C\C([O-])=O
InChI Identifier
InChI=1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/b2-1+;;
InChI KeyMSJMDZAOKORVFC-SEPHDYHBSA-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 acyl
    • 

  • Fatty acid
    • 

  • Unsaturated 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 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
logP0.28ALOGPS
logP-0.041ChemAxon
logS0.03ALOGPS
pKa (Strongest Acidic)3.55ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.28 m³·mol⁻¹ChemAxon
Polarizability8.65 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 IDFDB017286  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium_fumarate  
METLIN IDNot Available
PubChem Compound6033433  
PDB IDNot Available
ChEBI ID115156  
Good Scents IDNot Available
References
General ReferencesNot Available