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Showing NP-Card for Calcium cyclamate (NP0338632)

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Record Information
Version2.0
Created at2024-09-11 16:31:43 UTC
Updated at2024-09-11 16:31:43 UTC
NP-MRD IDNP0338632
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium cyclamate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338632 (Calcium cyclamate)


  Mrv0541 02241221482D          

 25 22  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
    3.2484    1.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    1.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4234    0.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228   -3.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3897   -4.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -3.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -4.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -4.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -5.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -5.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -6.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -7.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -6.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -5.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
M  CHG  3   1   2   4  -1  13  -1
M  END
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3D MOL for NP0338632 (Calcium cyclamate)

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3D SDF for NP0338632 (Calcium cyclamate)

  Mrv0541 02241221482D          

 25 22  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
    3.2484    1.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    1.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4234    0.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228   -3.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3897   -4.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -3.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -4.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -4.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -5.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -5.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -6.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -7.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -6.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -5.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
M  CHG  3   1   2   4  -1  13  -1
M  END
> <DATABASE_ID>
NP0338632

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O.O.[Ca++].[O-]S(=O)(=O)NC1CCCCC1.[O-]S(=O)(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/2C6H13NO3S.Ca.2H2O/c2*8-11(9,10)7-6-4-2-1-3-5-6;;;/h2*6-7H,1-5H2,(H,8,9,10);;2*1H2/q;;+2;;/p-2

> <INCHI_KEY>
RBTQJTVPZBDPIF-UHFFFAOYSA-L

> <FORMULA>
C12H28CaN2O8S2

> <MOLECULAR_WEIGHT>
432.567

> <EXACT_MASS>
432.091298417

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.373665397253333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
calcium dihydrate bis(N-cyclohexylsulfamate)

> <JCHEM_LOGP>
0.6065186270000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.059252816601834

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8301795805563286

> <JCHEM_PKA_STRONGEST_BASIC>
-9.722920548535157

> <JCHEM_POLAR_SURFACE_AREA>
69.22999999999999

> <JCHEM_REFRACTIVITY>
40.0954

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium dihydrate dicyclohexylsulfamate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338632 (Calcium cyclamate)
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PDB for NP0338632 (Calcium cyclamate)
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       6.064   3.434   0.000  0.00  0.00           O+0
HETATM    3  S   UNK     0       5.294   2.100   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       3.960   2.870   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       4.524   0.766   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       6.627   1.330   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.627  -0.210   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.961  -0.980   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.961  -2.520   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.627  -3.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.294  -2.520   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.294  -0.980   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.043  -6.370   0.000  0.00  0.00           O-1
HETATM   14  S   UNK     0      -0.727  -7.704   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      -2.061  -6.934   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.497  -9.037   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       0.606  -8.474   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.606 -10.014   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.940 -10.784   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.940 -12.324   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.606 -13.094   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.727 -12.324   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.727 -10.784   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.120  -9.804   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000 -16.174   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   14                                                            
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   44    0
END

Download
3D PDB for NP0338632 (Calcium cyclamate)
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SMILES for NP0338632 (Calcium cyclamate)
O.O.[Ca++].[O-]S(=O)(=O)NC1CCCCC1.[O-]S(=O)(=O)NC1CCCCC1
Download
INCHI for NP0338632 (Calcium cyclamate)
InChI=1S/2C6H13NO3S.Ca.2H2O/c2*8-11(9,10)7-6-4-2-1-3-5-6;;;/h2*6-7H,1-5H2,(H,8,9,10);;2*1H2/q;;+2;;/p-2
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View in JSmol
Synonyms
ValueSource
Calcium cyclamic acidGenerator
Chemical FormulaC12H28CaN2O8S2
Average Mass432.5670 Da
Monoisotopic Mass432.09130 Da
IUPAC Namecalcium dihydrate bis(N-cyclohexylsulfamate)
Traditional Namecalcium dihydrate dicyclohexylsulfamate
CAS Registry NumberNot Available
SMILES
O.O.[Ca++].[O-]S(=O)(=O)NC1CCCCC1.[O-]S(=O)(=O)NC1CCCCC1
InChI Identifier
InChI=1S/2C6H13NO3S.Ca.2H2O/c2*8-11(9,10)7-6-4-2-1-3-5-6;;;/h2*6-7H,1-5H2,(H,8,9,10);;2*1H2/q;;+2;;/p-2
InChI KeyRBTQJTVPZBDPIF-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 cyclamates. Cyclamates are compounds containing a cyclohexylsulfamic acid moiety.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassSulfamic acid derivatives  
Sub ClassCyclamates  
Direct ParentCyclamates  
Alternative Parents
Substituents
  • Cyclamic_acid_derivative
    • 

  • Sulfuric acid monoamide
    • 

  • Organic sulfuric acid or derivatives
    • 

  • Organic calcium salt
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organonitrogen compound
    • 

  • Aliphatic 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
logP0.61ChemAxon
pKa (Strongest Acidic)-0.83ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.1 m³·mol⁻¹ChemAxon
Polarizability17.37 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 IDFDB009053  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium cyclamate  
METLIN IDNot Available
PubChem Compound22186  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available