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Showing NP-Card for Sodium erythorbate (NP0336885)

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Record Information
Version2.0
Created at2024-09-11 08:17:11 UTC
Updated at2024-09-11 08:17:12 UTC
NP-MRD IDNP0336885
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium erythorbate
DescriptionSodium ascorbate belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Sodium erythorbate was first documented in 2024 (PMID: 39199176). Based on a literature review a small amount of articles have been published on Sodium ascorbate (PMID: 39171601) (PMID: 39143460) (PMID: 39105605) (PMID: 39059276).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336885 (Sodium erythorbate)


  Mrv2104 05262310492D          

 13 12  0  0  0  0            999 V2000
   -1.1538   -2.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -1.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767   -0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    0.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    1.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    0.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251    2.0605    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  1  13   1
M  END
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3D MOL for NP0336885 (Sodium erythorbate)

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3D SDF for NP0336885 (Sodium erythorbate)

  Mrv2104 05262310492D          

 13 12  0  0  0  0            999 V2000
   -1.1538   -2.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -1.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767   -0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    0.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    1.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    0.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251    2.0605    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
NP0336885

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].OCC(O)C1OC(=O)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1

> <INCHI_KEY>
PPASLZSBLFJQEF-UHFFFAOYNA-N

> <FORMULA>
C6H8NaO6

> <MOLECULAR_WEIGHT>
199.113

> <EXACT_MASS>
199.02130868

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.036189391312798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
-1.9135588756666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.636541849971755

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.158950707960745

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979728932431362

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
37.0321

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium C-level

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336885 (Sodium erythorbate)
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PDB for NP0336885 (Sodium erythorbate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -2.154  -3.846   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.923  -2.922   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.077  -1.384   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.462  -0.769   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.154   1.076   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.154  -0.461   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.691  -0.923   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.152  -2.461   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.152   2.922   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.691   1.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.615   0.307   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.154   0.307   0.000  0.00  0.00           O+0
HETATM   13 Na   UNK     0      -4.154   3.846   0.000  0.00  0.00          Na+1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3                                                            
CONECT    5    6   10                                                       
CONECT    6    3    5    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    5    9   11                                                  
CONECT   11    7   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0336885 (Sodium erythorbate)
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SMILES for NP0336885 (Sodium erythorbate)
[Na+].OCC(O)C1OC(=O)C(O)=C1O
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INCHI for NP0336885 (Sodium erythorbate)
InChI=1/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1
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Synonyms
ValueSource
Sodium ascorbic acidGenerator
Chemical FormulaC6H8NaO6
Average Mass199.1130 Da
Monoisotopic Mass199.02131 Da
IUPAC Namesodium 5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one
Traditional Namesodium C-level
CAS Registry NumberNot Available
SMILES
[Na+].OCC(O)C1OC(=O)C(O)=C1O
InChI Identifier
InChI=1/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1
InChI KeyPPASLZSBLFJQEF-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrofurans  
Sub ClassFuranones  
Direct ParentButenolides  
Alternative Parents
Substituents
  • 2-furanone
    • 

  • Vinylogous acid
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • 1,2-diol
    • 

  • Carboxylic acid ester
    • 

  • Enediol
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organic alkali metal salt
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Organic salt
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organic cation
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP-1.9ChemAxon
pKa (Strongest Acidic)4.16ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.03 m³·mol⁻¹ChemAxon
Polarizability15.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium ascorbate  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Cantele C, Potenziani G, Bonciolini A, Bertolino M, Cardenia V: Effect of Alkylresorcinols Isolated from Wheat Bran on the Oxidative Stability of Minced-Meat Models as Related to Storage. Antioxidants (Basel). 2024 Jul 30;13(8):930. doi: 10.3390/antiox13080930. [PubMed:39199176  ] 
  2. Bhasker N, Sailaja PM, Sandeep S, Krishnaveni J: Comparative Evaluation of Various Antioxidants on the Shear Bond Strength of Composite Resin to Bleached Enamel - An In Vitro Study. Indian J Dent Res. 2024 Aug 22. doi: 10.4103/ijdr.ijdr_893_23. [PubMed:39171601  ] 
  3. Moosavi H, Hajizadeh H, Mamaghani ZSZ, Rezaei F, Ahrari F: Comparison of various methods of restoring adhesion to recently bleached enamel. BMC Oral Health. 2024 Aug 14;24(1):942. doi: 10.1186/s12903-024-04656-1. [PubMed:39143460  ] 
  4. Gilloteaux J, Jamison JM, Summers JL, Taper HS: Reactivation of nucleases with peroxidation damages induced by a menadione: ascorbate combination devastates human prostate carcinomas: ultrastructural aspects. Ultrastruct Pathol. 2024 Sep 2;48(5):378-421. doi: 10.1080/01913123.2024.2379300.  Epub 2024 Aug 6. [PubMed:39105605  ] 
  5. Zhang D, Zhang C, Lai X, Wei X, Zhuang T, Lv Z: Engineering single-atom rhodium-C(3)N sites on covalent organic frameworks for boosting photocatalytic hydrogen evolution. J Colloid Interface Sci. 2024 Dec 15;676:691-700. doi:  10.1016/j.jcis.2024.07.161. Epub 2024 Jul 21. [PubMed:39059276  ]