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Showing NP-Card for Sodium tartrate (NP0337327)

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Record Information
Version2.0
Created at2024-09-11 10:20:54 UTC
Updated at2024-09-11 10:20:55 UTC
NP-MRD IDNP0337327
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium tartrate
Description Sodium tartrate was first documented in 2024 (PMID: 39057477). Based on a literature review a small amount of articles have been published on Sodium tartrate (PMID: 39038220) (PMID: 38933929) (PMID: 38799739) (PMID: 38718201).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337327 (Sodium tartrate)


  Mrv2104 05262312532D          

 12  9  0  0  0  0            999 V2000
    0.8032   -0.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704   -0.6108    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0222    1.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6467    1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -0.4007    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0222   -1.9845    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  4   3  -1   6  -1  11   1  12   1
M  END
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3D MOL for NP0337327 (Sodium tartrate)

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3D SDF for NP0337327 (Sodium tartrate)

  Mrv2104 05262312532D          

 12  9  0  0  0  0            999 V2000
    0.8032   -0.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704   -0.6108    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0222    1.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6467    1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -0.4007    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0222   -1.9845    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  4   3  -1   6  -1  11   1  12   1
M  END
> <DATABASE_ID>
NP0337327

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C4H6O6.2Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2

> <INCHI_KEY>
HELHAJAZNSDZJO-UHFFFAOYNA-L

> <FORMULA>
C4H4Na2O6

> <MOLECULAR_WEIGHT>
194.05

> <EXACT_MASS>
193.98032641

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.819446593708552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 2,3-dihydroxybutanedioate

> <JCHEM_LOGP>
-1.8287998886666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.792876457889947

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.719041003817166

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439461

> <JCHEM_POLAR_SURFACE_AREA>
120.72

> <JCHEM_REFRACTIVITY>
47.8876

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium tartrate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337327 (Sodium tartrate)
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PDB for NP0337327 (Sodium tartrate)
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       1.499  -0.713   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.067  -0.143   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.065  -1.140   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      -3.775   2.421   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.633   1.570   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.062   0.000   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0      -1.207   3.704   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.350   2.279   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.067   1.427   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.357   2.279   0.000  0.00  0.00           O+0
HETATM   11 Na   UNK     0       2.719  -0.748   0.000  0.00  0.00          Na+1
HETATM   12 Na   UNK     0       3.775  -3.704   0.000  0.00  0.00          Na+1
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6    8                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    5    7    9                                                  
CONECT    9    2    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   18    0
END

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3D PDB for NP0337327 (Sodium tartrate)
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SMILES for NP0337327 (Sodium tartrate)
[Na+].[Na+].OC(C(O)C([O-])=O)C([O-])=O
Download
INCHI for NP0337327 (Sodium tartrate)
InChI=1/C4H6O6.2Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2
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Synonyms
ValueSource
Sodium tartric acidGenerator
Chemical FormulaC4H4Na2O6
Average Mass194.0500 Da
Monoisotopic Mass193.98033 Da
IUPAC Namedisodium 2,3-dihydroxybutanedioate
Traditional Namesodium tartrate
CAS Registry NumberNot Available
SMILES
[Na+].[Na+].OC(C(O)C([O-])=O)C([O-])=O
InChI Identifier
InChI=1/C4H6O6.2Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2
InChI KeyHELHAJAZNSDZJO-UHFFFAOYNA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-1.8ChemAxon
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area120.72 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.89 m³·mol⁻¹ChemAxon
Polarizability10.82 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium tartrate  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Giuliani L, Genova C, Stagno V, Paoletti L, Matulac AL, Ciccola A, Di Fazio M, Capuani S, Favero G: Multi-Technique Assessment of Chelators-Loaded PVA-Borax Gel-like Systems Performance in Cleaning of Stone Contaminated with Copper Corrosion Products. Gels. 2024 Jul 11;10(7):455. doi: 10.3390/gels10070455. [PubMed:39057477  ] 
  2. Jiang T, Wan J, Zong Y, Gui C, Chen Z, Huang J: Electroless Copper Plating on a Cotton Surface: Effect of Metal Ion Ligand Stability Constant on Reduction Deposition. Langmuir. 2024 Aug 6;40(31):16283-16290. doi: 10.1021/acs.langmuir.4c01455. Epub  2024 Jul 22. [PubMed:39038220  ] 
  3. Zhao X, Wang Q, Ai D, Tian H, Zhang Z, Cao K, Wang Y, Qi W, Li B, Niu Y, Meng L, Gao B, Li B: Influence of anionic species on the low temperature pyrolysis performance of heated tobacco sheets catalyzed by sodium salts. Front Chem. 2024 Jun 12;12:1425244. doi: 10.3389/fchem.2024.1425244. eCollection  2024. [PubMed:38933929  ] 
  4. Suborna MN, Hassan J, Rahman MM, Raihan MS, Gomasta J, Ahmed M, Rahman MM, Ozaki Y, Zubayer M, Alamri S: Color, antioxidant and nutritional composition of dehydrated country bean (Lablab purpureus) seeds using solar drying techniques and pretreatments in Bangladesh. Heliyon. 2024 May 9;10(10):e30936. doi: 10.1016/j.heliyon.2024.e30936.  eCollection 2024 May 30. [PubMed:38799739  ] 
  5. Han XB, Zhang W: Coupled Ferroelectricity and Optical Activity in Optically Active Ferroelectrics. J Phys Chem Lett. 2024 May 16;15(19):5239-5242. doi: 10.1021/acs.jpclett.4c01200.  Epub 2024 May 8. [PubMed:38718201  ]