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Showing NP-Card for Carboxymethyl cellulose, sodium salt (NP0338598)

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Record Information
Version2.0
Created at2024-09-11 16:17:54 UTC
Updated at2024-09-11 16:17:55 UTC
NP-MRD IDNP0338598
Secondary Accession NumbersNone
Natural Product Identification
Common NameCarboxymethyl cellulose, sodium salt
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338598 (Carboxymethyl cellulose, sodium salt)


  Mrv2104 05262318502D          

 17 14  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
    3.4768    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0643    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.6020    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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
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3D MOL for NP0338598 (Carboxymethyl cellulose, sodium salt)

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3D SDF for NP0338598 (Carboxymethyl cellulose, sodium salt)

  Mrv2104 05262318502D          

 17 14  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
    3.4768    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0643    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.6020    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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0338598

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C6H12O6.C2H4O2.Na/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4;/h1,3-6,8-12H,2H2;1H3,(H,3,4);/q;;+1/p-1

> <INCHI_KEY>
QMGYPNKICQJHLN-UHFFFAOYNA-M

> <FORMULA>
C8H15NaO8

> <MOLECULAR_WEIGHT>
262.19

> <EXACT_MASS>
262.06646172

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
16.06462895999032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2,3,4,5,6-pentahydroxyhexanal acetate

> <JCHEM_LOGP>
-3.5683605629999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.072469985141604

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.261226271016959

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974219876255926

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
37.3456

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium dextrose acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338598 (Carboxymethyl cellulose, sodium salt)
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PDB for NP0338598 (Carboxymethyl cellulose, sodium salt)
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       6.490   1.334   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       5.720   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.490  -1.334   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.180   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.668  -5.954   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.334  -6.724   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.001  -5.954   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.001  -4.414   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.667  -6.724   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.667  -8.264   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.667  -5.954   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.667  -4.414   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.001  -6.724   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.001  -8.264   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.334  -5.954   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.668  -6.724   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    7                                                            
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   28    0
END

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3D PDB for NP0338598 (Carboxymethyl cellulose, sodium salt)
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SMILES for NP0338598 (Carboxymethyl cellulose, sodium salt)
[Na+].CC([O-])=O.OCC(O)C(O)C(O)C(O)C=O
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INCHI for NP0338598 (Carboxymethyl cellulose, sodium salt)
InChI=1/C6H12O6.C2H4O2.Na/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4;/h1,3-6,8-12H,2H2;1H3,(H,3,4);/q;;+1/p-1
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SynonymsNot Available
Chemical FormulaC8H15NaO8
Average Mass262.1900 Da
Monoisotopic Mass262.06646 Da
IUPAC Namesodium 2,3,4,5,6-pentahydroxyhexanal acetate
Traditional Namesodium dextrose acetate
CAS Registry NumberNot Available
SMILES
[Na+].CC([O-])=O.OCC(O)C(O)C(O)C(O)C=O
InChI Identifier
InChI=1/C6H12O6.C2H4O2.Na/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4;/h1,3-6,8-12H,2H2;1H3,(H,3,4);/q;;+1/p-1
InChI KeyQMGYPNKICQJHLN-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-3.6ChemAxon
pKa (Strongest Acidic)12.26ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.22 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.35 m³·mol⁻¹ChemAxon
Polarizability16.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available