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Showing NP-Card for Sodium formate (NP0338372)

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Record Information
Version2.0
Created at2024-09-11 15:07:28 UTC
Updated at2024-09-11 15:07:29 UTC
NP-MRD IDNP0338372
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium formate
DescriptionSodium formate, also known as sodium methanoate or formate, na salt, belongs to the class of organic compounds known as carboxylic acid salts. These are ionic derivatives of carboxylic acid. Sodium formate is a weakly acidic compound (based on its pKa). In humans, sodium formate is involved in bloch pathway (cholesterol biosynthesis). Sodium formate was first documented in 2011 (PMID: 21760741). An organic sodium salt which is the monosodium salt of formic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338372 (Sodium formate)


  Mrv0541 02241220422D          

  4  2  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    0.1375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.1375    0.0000 O   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
M  CHG  2   1   1   2  -1
M  END
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3D MOL for NP0338372 (Sodium formate)

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3D SDF for NP0338372 (Sodium formate)

  Mrv0541 02241220422D          

  4  2  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    0.1375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.1375    0.0000 O   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
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0338372

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/CH2O2.Na/c2-1-3;/h1H,(H,2,3);/q;+1/p-1

> <INCHI_KEY>
HLBBKKJFGFRGMU-UHFFFAOYSA-M

> <FORMULA>
CHNaO2

> <MOLECULAR_WEIGHT>
68.0072

> <EXACT_MASS>
67.987423951

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
3.044214304378972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium formate

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-0.2720444223333333

> <ALOGPS_LOGS>
1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2691179843154865

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
18.9903

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium formate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338372 (Sodium formate)
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PDB for NP0338372 (Sodium formate)
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   0.257   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       5.294  -0.513   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.627   0.257   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    4    0
END

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3D PDB for NP0338372 (Sodium formate)
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SMILES for NP0338372 (Sodium formate)
[Na+].[O-]C=O
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INCHI for NP0338372 (Sodium formate)
InChI=1S/CH2O2.Na/c2-1-3;/h1H,(H,2,3);/q;+1/p-1
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Synonyms
ValueSource
FORMIC ACID, na saltChEBI
Formic acid, sodium saltChEBI
Formic acid, sodium salt (1:1)ChEBI
Sodium formiateChEBI
Sodium methanoateChEBI
FORMate, na saltGenerator
Formate, sodium saltGenerator
Formate, sodium salt (1:1)Generator
Sodium formiic acidGenerator
Sodium methanoic acidGenerator
Sodium formic acidGenerator
Chemical FormulaCHNaO2
Average Mass68.0072 Da
Monoisotopic Mass67.98742 Da
IUPAC Namesodium formate
Traditional Namesodium formate
CAS Registry NumberNot Available
SMILES
[Na+].[O-]C=O
InChI Identifier
InChI=1S/CH2O2.Na/c2-1-3;/h1H,(H,2,3);/q;+1/p-1
InChI KeyHLBBKKJFGFRGMU-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 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-0.58ALOGPS
logP-0.27ChemAxon
logS1.03ALOGPS
pKa (Strongest Acidic)4.27ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity18.99 m³·mol⁻¹ChemAxon
Polarizability3.04 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 IDFDB010268  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium formate  
METLIN IDNot Available
PubChem Compound8849  
PDB IDNot Available
ChEBI ID62965  
Good Scents IDNot Available
References
General References
  1. Banihashemi M, Rad AK, Yazdi SA, Rakhshande H, Ghoyonlo VM, Zabihi Z, Yousefzadeh H: Evaluation of the effect of formic acid and sodium formate on hair reduction in rat. Clin Cosmet Investig Dermatol. 2011;4:69-72. doi: 10.2147/CCID.S20531. Epub 2011  Jun 2. [PubMed:21760741  ]