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Showing NP-Card for Calcium benzoate (NP0338246)

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Record Information
Version2.0
Created at2024-09-11 14:34:28 UTC
Updated at2024-09-11 14:34:28 UTC
NP-MRD IDNP0338246
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium benzoate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338246 (Calcium benzoate)


  Mrv0541 02241220142D          

 19 18  0  0  0  0            999 V2000
   -3.7140   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998   -1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154    1.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843    1.4717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6527    0.2071    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.2856   -0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998    0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    1.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154    1.4166    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  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
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  3   9  -1  10   2  19  -1
M  END
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3D MOL for NP0338246 (Calcium benzoate)

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3D SDF for NP0338246 (Calcium benzoate)

  Mrv0541 02241220142D          

 19 18  0  0  0  0            999 V2000
   -3.7140   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998   -1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154    1.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843    1.4717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6527    0.2071    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.2856   -0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998    0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    1.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154    1.4166    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  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
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  3   9  -1  10   2  19  -1
M  END
> <DATABASE_ID>
NP0338246

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Ca++].[O-]C(=O)C1=CC=CC=C1.[O-]C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C7H6O2.Ca/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2

> <INCHI_KEY>
NSQPPSOSXWOZNH-UHFFFAOYSA-L

> <FORMULA>
C14H10CaO4

> <MOLECULAR_WEIGHT>
282.305

> <EXACT_MASS>
282.020499963

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.523787293018447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
calcium dibenzoate

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
1.630828724

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.07523327743486

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
44.151300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium dibenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338246 (Calcium benzoate)
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PDB for NP0338246 (Calcium benzoate)
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  C   UNK     0      -6.933  -0.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.933  -1.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.600  -2.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.269  -1.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.269  -0.333   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.600   0.435   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.600   1.976   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.935   2.747   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.264   2.747   0.000  0.00  0.00           O-1
HETATM   10 Ca   UNK     0      -3.085   0.387   0.000  0.00  0.00          Ca+2
HETATM   11  C   UNK     0       4.266  -0.435   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.266  -1.976   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.600  -2.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.930  -1.976   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.930  -0.435   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.600   0.333   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.600   1.874   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.264   2.644   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.935   2.644   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   11   12   16                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   11   15   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

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3D PDB for NP0338246 (Calcium benzoate)
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SMILES for NP0338246 (Calcium benzoate)
[Ca++].[O-]C(=O)C1=CC=CC=C1.[O-]C(=O)C1=CC=CC=C1
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INCHI for NP0338246 (Calcium benzoate)
InChI=1S/2C7H6O2.Ca/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2
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View in JSmol
Synonyms
ValueSource
Calcium benzoic acidGenerator
Chemical FormulaC14H10CaO4
Average Mass282.3050 Da
Monoisotopic Mass282.02050 Da
IUPAC Namecalcium dibenzoate
Traditional Namecalcium dibenzoate
CAS Registry NumberNot Available
SMILES
[Ca++].[O-]C(=O)C1=CC=CC=C1.[O-]C(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/2C7H6O2.Ca/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2
InChI KeyNSQPPSOSXWOZNH-UHFFFAOYSA-L
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 benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentBenzoic acids  
Alternative Parents
Substituents
  • Benzoic acid
    • 

  • Benzoyl
    • 

  • Carboxylic acid salt
    • 

  • Organic calcium salt
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkNot Available
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
logP3.18ALOGPS
logP1.63ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.15 m³·mol⁻¹ChemAxon
Polarizability11.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011418  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCalcium benzoate  
METLIN IDNot Available
PubChem Compound62425  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available