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Showing NP-Card for Sodium propionate (NP0338445)

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Record Information
Version2.0
Created at2024-09-11 15:30:49 UTC
Updated at2024-09-11 15:30:49 UTC
NP-MRD IDNP0338445
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium propionate
Description It was first documented in 2016 (PMID: 26141376).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338445 (Sodium propionate)


  Mrv0541 02241221012D          

  6  4  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
    2.1214    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
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3D MOL for NP0338445 (Sodium propionate)

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3D SDF for NP0338445 (Sodium propionate)

  Mrv0541 02241221012D          

  6  4  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
    2.1214    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0338445

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1

> <INCHI_KEY>
JXKPEJDQGNYQSM-UHFFFAOYSA-M

> <FORMULA>
C3H5NaO2

> <MOLECULAR_WEIGHT>
96.0604

> <EXACT_MASS>
96.018724079

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.838558432519621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium propanoate

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.47719013266666654

> <ALOGPS_LOGS>
0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7546711681673255

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
28.1077

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium propionate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338445 (Sodium propionate)
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PDB for NP0338445 (Sodium propionate)
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  O   UNK     0       3.960   0.770   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       5.294   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.294  -1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.627   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.961   0.000   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0    8    0
END

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3D PDB for NP0338445 (Sodium propionate)
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SMILES for NP0338445 (Sodium propionate)
[Na+].CCC([O-])=O
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INCHI for NP0338445 (Sodium propionate)
InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1
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Synonyms
ValueSource
e281ChEBI
NatriumpropionatChEBI
Propanoic acid, sodium saltChEBI
Propionic acid sodium saltChEBI
Sodium propionate anhydrousChEBI
Propanoate, sodium saltGenerator
Propionate sodium saltGenerator
Sodium propionic acid anhydrousGenerator
Sodium propionic acidGenerator
Chemical FormulaC3H5NaO2
Average Mass96.0604 Da
Monoisotopic Mass96.01872 Da
IUPAC Namesodium propanoate
Traditional Namesodium propionate
CAS Registry NumberNot Available
SMILES
[Na+].CCC([O-])=O
InChI Identifier
InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1
InChI KeyJXKPEJDQGNYQSM-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 carboxylic acid salts. These are ionic derivatives of carboxylic acid.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentCarboxylic acid salts  
Alternative Parents
Substituents
  • Carboxylic acid salt
    • 

  • Organic alkali metal salt
    • 

  • Monocarboxylic acid or derivatives
    • 

  • 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
logP0.49ALOGPS
logP0.48ChemAxon
logS0.47ALOGPS
pKa (Strongest Acidic)4.75ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.11 m³·mol⁻¹ChemAxon
Polarizability6.84 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 IDFDB015271  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium_propionate  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID132106  
Good Scents IDNot Available
References
General References
  1. Berezina N, Yada B: Improvement of the poly(3-hydroxybutyrate-co-3-hydroxyvalerate) (PHBV) production by dual feeding with levulinic acid and sodium propionate in Cupriavidus necator. N Biotechnol. 2016 Jan 25;33(1):231-6. doi: 10.1016/j.nbt.2015.06.002. Epub 2015  Jul 2. [PubMed:26141376  ] 
  2. Banipal TS, Kaur N, Kaur J, Komal, Banipal PK: Modulation of physicochemical and spectroscopic properties of l-serine and l-proline by propionate based food preservatives. Food Chem. 2016 Oct 15;209:220-7. doi: 10.1016/j.foodchem.2016.04.056. Epub 2016  Apr 18. [PubMed:27173555  ]