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Showing NP-Card for Acrylamide-sodium acrylate resin (NP0333869)

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Record Information
Version2.0
Created at2024-09-09 21:02:04 UTC
Updated at2024-09-09 21:02:04 UTC
NP-MRD IDNP0333869
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcrylamide-sodium acrylate resin
DescriptionIt is used as a food additive.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333869 (Acrylamide-sodium acrylate resin)


  Mrv2104 05242323342D          

 12 11  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
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3D MOL for NP0333869 (Acrylamide-sodium acrylate resin)

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3D SDF for NP0333869 (Acrylamide-sodium acrylate resin)

  Mrv2104 05242323342D          

 12 11  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(CC(C)C(O)=O)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1/C8H15NO3/c1-3-6(7(9)10)4-5(2)8(11)12/h5-6H,3-4H2,1-2H3,(H2,9,10)(H,11,12)

> <INCHI_KEY>
WOOUQGFMGLSRBS-UHFFFAOYNA-N

> <FORMULA>
C8H15NO3

> <MOLECULAR_WEIGHT>
173.212

> <EXACT_MASS>
173.105193347

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.044963988255496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(C-hydroxycarbonimidoyl)-2-methylhexanoic acid

> <JCHEM_LOGP>
-1.0582244660837918

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.569595124502756

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.39949038688175975

> <JCHEM_PKA_STRONGEST_BASIC>
13.283207340547001

> <JCHEM_POLAR_SURFACE_AREA>
81.38

> <JCHEM_REFRACTIVITY>
54.646800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(C-hydroxycarbonimidoyl)-2-methylhexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333869 (Acrylamide-sodium acrylate resin)
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PDB for NP0333869 (Acrylamide-sodium acrylate resin)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.160   0.000   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.770   1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    6                                                       
CONECT    4    5    6                                                       
CONECT    5    2    4    8                                                  
CONECT    6    3    4    7                                                  
CONECT    7    6    9   10                                                  
CONECT    8    5   11   12                                                  
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0333869 (Acrylamide-sodium acrylate resin)
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SMILES for NP0333869 (Acrylamide-sodium acrylate resin)
CCC(CC(C)C(O)=O)C(O)=N
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INCHI for NP0333869 (Acrylamide-sodium acrylate resin)
InChI=1/C8H15NO3/c1-3-6(7(9)10)4-5(2)8(11)12/h5-6H,3-4H2,1-2H3,(H2,9,10)(H,11,12)
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Synonyms
ValueSource
Acrylamide-sodium acrylic acid resinGenerator
Chemical FormulaC8H15NO3
Average Mass173.2120 Da
Monoisotopic Mass173.10519 Da
IUPAC Name4-(C-hydroxycarbonimidoyl)-2-methylhexanoic acid
Traditional Name4-(C-hydroxycarbonimidoyl)-2-methylhexanoic acid
CAS Registry NumberNot Available
SMILES
CCC(CC(C)C(O)=O)C(O)=N
InChI Identifier
InChI=1/C8H15NO3/c1-3-6(7(9)10)4-5(2)8(11)12/h5-6H,3-4H2,1-2H3,(H2,9,10)(H,11,12)
InChI KeyWOOUQGFMGLSRBS-UHFFFAOYNA-N
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-1.1ChemAxon
pKa (Strongest Acidic)-0.4ChemAxon
pKa (Strongest Basic)13.28ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area81.38 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity54.65 m³·mol⁻¹ChemAxon
Polarizability18.04 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available