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Showing NP-Card for Saccharin, calcium salt (NP0338463)

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Record Information
Version2.0
Created at2024-09-11 15:35:30 UTC
Updated at2024-09-11 15:35:31 UTC
NP-MRD IDNP0338463
Secondary Accession NumbersNone
Natural Product Identification
Common NameSaccharin, calcium salt
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338463 (Saccharin, calcium salt)


  Mrv0541 02241221062D          

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.4631   -1.5395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7180   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -0.0874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.5800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171   -0.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027   -0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113   -6.0627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6563   -5.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -4.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -3.9432    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -3.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -3.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572   -4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572   -5.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -5.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -5.0231    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  3 13  1  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  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 15 25  1  0  0  0  0
M  CHG  3   1   2   2  -1  14  -1
M  END
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3D MOL for NP0338463 (Saccharin, calcium salt)

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3D SDF for NP0338463 (Saccharin, calcium salt)

  Mrv0541 02241221062D          

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.4631   -1.5395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7180   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -0.0874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.5800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171   -0.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027   -0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113   -6.0627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6563   -5.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -4.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -3.9432    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -3.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -3.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572   -4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572   -5.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -5.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -5.0231    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  3 13  1  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  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 15 25  1  0  0  0  0
M  CHG  3   1   2   2  -1  14  -1
M  END
> <DATABASE_ID>
NP0338463

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Ca++].[O-]C1=NS(=O)(=O)C2=CC=CC=C12.[O-]C1=NS(=O)(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/2C7H5NO3S.Ca/c2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h2*1-4H,(H,8,9);/q;;+2/p-2

> <INCHI_KEY>
LNMAXKMUGYXKPJ-UHFFFAOYSA-L

> <FORMULA>
C14H8CaN2O6S2

> <MOLECULAR_WEIGHT>
404.431

> <EXACT_MASS>
403.944968533

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.652025695904495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
calcium bis(1,1-dioxo-1λ⁶,2-benzothiazol-3-olate)

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
0.8163143179999999

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8270756956460925

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37067504821246555

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
53.26630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(1,1-dioxo-1λ⁶,2-benzothiazol-3-olate)

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338463 (Saccharin, calcium salt)
Download
PDB for NP0338463 (Saccharin, calcium 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 Ca   UNK     0       0.000   0.000   0.000  0.00  0.00          Ca+2
HETATM    2  O   UNK     0       4.598  -2.874   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       5.074  -1.409   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.168  -0.163   0.000  0.00  0.00           N+0
HETATM    5  S   UNK     0       5.074   1.083   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0       3.740   1.853   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.700   2.490   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.538   0.607   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.872   1.377   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.206   0.607   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.206  -0.933   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.872  -1.703   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.538  -0.933   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.701 -11.317   0.000  0.00  0.00           O-1
HETATM   15  C   UNK     0      -1.225  -9.852   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -2.130  -8.606   0.000  0.00  0.00           N+0
HETATM   17  S   UNK     0      -1.225  -7.361   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0      -2.559  -6.591   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.599  -5.954   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.239  -7.836   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.573  -7.066   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.907  -7.836   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.907  -9.376   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.573 -10.146   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.239  -9.376   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8    3                                                  
CONECT   14   15                                                            
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   15                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

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3D PDB for NP0338463 (Saccharin, calcium salt)
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SMILES for NP0338463 (Saccharin, calcium salt)
[Ca++].[O-]C1=NS(=O)(=O)C2=CC=CC=C12.[O-]C1=NS(=O)(=O)C2=CC=CC=C12
Download
INCHI for NP0338463 (Saccharin, calcium salt)
InChI=1S/2C7H5NO3S.Ca/c2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h2*1-4H,(H,8,9);/q;;+2/p-2
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View in JSmol
SynonymsNot Available
Chemical FormulaC14H8CaN2O6S2
Average Mass404.4310 Da
Monoisotopic Mass403.94497 Da
IUPAC Namecalcium bis(1,1-dioxo-1λ⁶,2-benzothiazol-3-olate)
Traditional Namecalcium bis(1,1-dioxo-1λ⁶,2-benzothiazol-3-olate)
CAS Registry NumberNot Available
SMILES
[Ca++].[O-]C1=NS(=O)(=O)C2=CC=CC=C12.[O-]C1=NS(=O)(=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/2C7H5NO3S.Ca/c2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h2*1-4H,(H,8,9);/q;;+2/p-2
InChI KeyLNMAXKMUGYXKPJ-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 benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzothiazoles  
Sub ClassNot Available
Direct ParentBenzothiazoles  
Alternative Parents
Substituents
  • 1,2-benzothiazole
    • 

  • Benzenoid
    • 

  • Organic sulfonic acid or derivatives
    • 

  • Organosulfonic acid or derivatives
    • 

  • Organic calcium salt
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic salt
    • 

  • Organic zwitterion
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aromatic heteropolycyclic 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
logP2.13ALOGPS
logP0.82ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.83ChemAxon
pKa (Strongest Basic)-0.37ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area69.56 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity53.27 m³·mol⁻¹ChemAxon
Polarizability15.65 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010215  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13787744  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available