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Showing NP-Card for Polymaleic acid, sodium salt (NP0338453)

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Record Information
Version2.0
Created at2024-09-11 15:33:02 UTC
Updated at2024-09-11 15:33:02 UTC
NP-MRD IDNP0338453
Secondary Accession NumbersNone
Natural Product Identification
Common NamePolymaleic acid, sodium salt
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338453 (Polymaleic acid, sodium salt)


  Mrv0541 02241221022D          

  9  7  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
    5.3036    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    0.7145    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
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3D MOL for NP0338453 (Polymaleic acid, sodium salt)

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3D SDF for NP0338453 (Polymaleic acid, sodium salt)

  Mrv0541 02241221022D          

  9  7  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
    5.3036    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    0.7145    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0338453

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O4.Na/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+1/p-1/b2-1-;

> <INCHI_KEY>
VRVKOZSIJXBAJG-ODZAUARKSA-M

> <FORMULA>
C4H3NaO4

> <MOLECULAR_WEIGHT>
138.054

> <EXACT_MASS>
137.992903259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.942278551826712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2Z)-3-carboxyprop-2-enoate

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-0.040914331333333324

> <ALOGPS_LOGS>
0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.912485134930334

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0457324172016107

> <JCHEM_POLAR_SURFACE_AREA>
77.42999999999999

> <JCHEM_REFRACTIVITY>
35.4441

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium hydrogen maleate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338453 (Polymaleic acid, sodium salt)
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PDB for NP0338453 (Polymaleic acid, sodium salt)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Na   UNK     0       0.000   0.000   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0       9.900   0.000   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       8.360   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.590   1.334   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.590  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.050  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.280   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.740   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.050   1.334   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   14    0
END

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3D PDB for NP0338453 (Polymaleic acid, sodium salt)
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SMILES for NP0338453 (Polymaleic acid, sodium salt)
[Na+].OC(=O)\C=C/C([O-])=O
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INCHI for NP0338453 (Polymaleic acid, sodium salt)
InChI=1S/C4H4O4.Na/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+1/p-1/b2-1-;
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Synonyms
ValueSource
Polymaleate, sodium saltGenerator
Chemical FormulaC4H3NaO4
Average Mass138.0540 Da
Monoisotopic Mass137.99290 Da
IUPAC Namesodium (2Z)-3-carboxyprop-2-enoate
Traditional Namesodium hydrogen maleate
CAS Registry NumberNot Available
SMILES
[Na+].OC(=O)\C=C/C([O-])=O
InChI Identifier
InChI=1S/C4H4O4.Na/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+1/p-1/b2-1-;
InChI KeyVRVKOZSIJXBAJG-ODZAUARKSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassDicarboxylic acids and derivatives  
Direct ParentDicarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Carboxylic acid salt
    • 

  • Organic alkali metal salt
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic sodium salt
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP0.24ALOGPS
logP-0.041ChemAxon
logS0.13ALOGPS
pKa (Strongest Acidic)3.05ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77.43 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.44 m³·mol⁻¹ChemAxon
Polarizability8.94 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 IDFDB010104  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6435859  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available