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Showing NP-Card for Sodium alginate (NP0338491)

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Record Information
Version2.0
Created at2024-09-11 15:43:55 UTC
Updated at2024-09-11 15:43:55 UTC
NP-MRD IDNP0338491
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium alginate
Description Sodium alginate was first documented in 2024 (PMID: 39315761). Based on a literature review a small amount of articles have been published on Sodium alginate (PMID: 39315217) (PMID: 39315126) (PMID: 39313056) (PMID: 39311374).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338491 (Sodium alginate)


  Mrv2104 05262318162D          

 14 13  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
    2.8359    1.8087    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5504    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -1.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.5712    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
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3D MOL for NP0338491 (Sodium alginate)

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3D SDF for NP0338491 (Sodium alginate)

  Mrv2104 05262318162D          

 14 13  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
    2.8359    1.8087    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5504    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -1.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.5712    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0338491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].OC1OC(C(O)C(O)C1O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C6H10O7.Na/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;/h1-4,6-9,12H,(H,10,11);/q;+1/p-1

> <INCHI_KEY>
MSXHSNHNTORCAW-UHFFFAOYNA-M

> <FORMULA>
C6H9NaO7

> <MOLECULAR_WEIGHT>
216.121

> <EXACT_MASS>
216.02459691

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.89308936383971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 3,4,5,6-tetrahydroxyoxane-2-carboxylate

> <JCHEM_LOGP>
-2.61226468

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.309229286068723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.207791058651709

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686336570225478

> <JCHEM_POLAR_SURFACE_AREA>
130.28

> <JCHEM_REFRACTIVITY>
46.6279

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3,4,5,6-tetrahydroxyoxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338491 (Sodium alginate)
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PDB for NP0338491 (Sodium alginate)
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 Na   UNK     0       0.000   0.000   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0       5.294   3.376   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       6.627   2.606   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.961   3.376   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.627   1.066   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.961   0.296   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.961  -1.244   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.295  -2.014   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.627  -2.014   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.627  -3.554   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.294  -1.244   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.960  -2.014   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.294   0.296   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.960   1.066   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    5   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

Download
3D PDB for NP0338491 (Sodium alginate)
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SMILES for NP0338491 (Sodium alginate)
[Na+].OC1OC(C(O)C(O)C1O)C([O-])=O
Download
INCHI for NP0338491 (Sodium alginate)
InChI=1/C6H10O7.Na/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;/h1-4,6-9,12H,(H,10,11);/q;+1/p-1
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Synonyms
ValueSource
Sodium alginic acidGenerator
Chemical FormulaC6H9NaO7
Average Mass216.1210 Da
Monoisotopic Mass216.02460 Da
IUPAC Namesodium 3,4,5,6-tetrahydroxyoxane-2-carboxylate
Traditional Namesodium 3,4,5,6-tetrahydroxyoxane-2-carboxylate
CAS Registry NumberNot Available
SMILES
[Na+].OC1OC(C(O)C(O)C1O)C([O-])=O
InChI Identifier
InChI=1/C6H10O7.Na/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;/h1-4,6-9,12H,(H,10,11);/q;+1/p-1
InChI KeyMSXHSNHNTORCAW-UHFFFAOYNA-M
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-2.6ChemAxon
pKa (Strongest Acidic)3.21ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area130.28 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.63 m³·mol⁻¹ChemAxon
Polarizability15.89 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 LinkAlginic acid  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Zhang H, Yu R, Xia Y, Liu J, Tu R, Shi J, Dai H: Effect of magnesium and calcium ions on the strength and biofunctionality of GelMA/SAMA composite hydrogels. J Mater Chem B. 2024 Sep 24. doi: 10.1039/d4tb00666f. [PubMed:39315761  ] 
  2. Seneviratne DM, Raphael B, Whiteside EJ, Windus LCE, Kauter K, Dearnaley JDW, Annamalai PK, Ward R, Song P, Burey PP: A low-cost, antimicrobial aloe-alginate hydrogel film containing Australian First Nations remedy 'lemon myrtle oil' (Backhousia citriodora) - Potential for incorporation into wound dressings. Heliyon. 2024 Sep 12;10(18):e37516. doi: 10.1016/j.heliyon.2024.e37516.  eCollection 2024 Sep 30. [PubMed:39315217  ] 
  3. Luong HVT, Le PP, Thieu QQV, Nguyen VNH, Nguyen TNY: Alginate functionalized sugarcane cellulose-based beads to improve methylene blue adsorption from aqueous solution. Heliyon. 2024 Sep 13;10(18):e37860. doi: 10.1016/j.heliyon.2024.e37860.  eCollection 2024 Sep 30. [PubMed:39315126  ] 
  4. Wang Y, Liu Y, Yang H, Fu Y, Huan L, Zhu F, Wang D, Liu C, Han D: Thermal responsive sodium alginate/polyacrylamide/poly (N-isopropylacrylamide) ionic hydrogel composite via seeding calcium carbonate microparticles for the engineering of ultrasensitive wearable sensors. Int J Biol Macromol. 2024 Sep 21;280(Pt 2):135909. doi:  10.1016/j.ijbiomac.2024.135909. [PubMed:39313056  ] 
  5. Czarczynska-Goslinska B, Goslinski T, Roszak A, Froelich A, Szyk P, Mlynarczyk DT, Sobotta L, Budnik I, Kordyl O, Osmalek T: Microneedle System Coated with Hydrogels Containing Protoporphyrin IX for Potential Application in Pharmaceutical Technology. Methods Protoc. 2024 Sep 13;7(5):73. doi: 10.3390/mps7050073. [PubMed:39311374  ]