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Showing NP-Card for Magnesium cyclamate (NP0338589)

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Record Information
Version2.0
Created at2024-09-11 16:13:55 UTC
Updated at2024-09-11 16:13:55 UTC
NP-MRD IDNP0338589
Secondary Accession NumbersNone
Natural Product Identification
Common NameMagnesium cyclamate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338589 (Magnesium cyclamate)


  Mrv0541 02241221402D          

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    3.1305    1.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    1.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    1.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    0.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    0.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  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
M  CHG  1   1   2
M  END
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3D MOL for NP0338589 (Magnesium cyclamate)

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3D SDF for NP0338589 (Magnesium cyclamate)

  Mrv0541 02241221402D          

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    3.1305    1.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    1.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    1.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    0.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    0.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  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
M  CHG  1   1   2
M  END
> <DATABASE_ID>
NP0338589

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Mg++].OS(=O)(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO3S.Mg/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);/q;+2

> <INCHI_KEY>
CFTUWMFDKZOCIO-UHFFFAOYSA-N

> <FORMULA>
C6H13MgNO3S

> <MOLECULAR_WEIGHT>
203.542

> <EXACT_MASS>
203.046655875

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.703312405260974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
magnesium(2+) ion N-cyclohexylsulfamic acid

> <JCHEM_LOGP>
0.6065186270000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.059252816601834

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8301795805563286

> <JCHEM_PKA_STRONGEST_BASIC>
-9.722920548535157

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
41.2171

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion cyclamate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338589 (Magnesium cyclamate)
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PDB for NP0338589 (Magnesium 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 Mg   UNK     0       0.000   0.000   0.000  0.00  0.00          Mg+2
HETATM    2  O   UNK     0       5.844   3.434   0.000  0.00  0.00           O+0
HETATM    3  S   UNK     0       5.074   2.100   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       3.740   2.870   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.304   0.766   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       6.407   1.330   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.407  -0.210   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.741  -0.980   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.741  -2.520   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.407  -3.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.074  -2.520   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.074  -0.980   0.000  0.00  0.00           C+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                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0338589 (Magnesium cyclamate)
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SMILES for NP0338589 (Magnesium cyclamate)
[Mg++].OS(=O)(=O)NC1CCCCC1
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INCHI for NP0338589 (Magnesium cyclamate)
InChI=1S/C6H13NO3S.Mg/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);/q;+2
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Synonyms
ValueSource
Magnesium cyclamic acidGenerator
Chemical FormulaC6H13MgNO3S
Average Mass203.5420 Da
Monoisotopic Mass203.04666 Da
IUPAC Namemagnesium(2+) ion N-cyclohexylsulfamic acid
Traditional Namemagnesium(2+) ion cyclamate
CAS Registry NumberNot Available
SMILES
[Mg++].OS(=O)(=O)NC1CCCCC1
InChI Identifier
InChI=1S/C6H13NO3S.Mg/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);/q;+2
InChI KeyCFTUWMFDKZOCIO-UHFFFAOYSA-N
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 nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Organic cation
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP0.61ChemAxon
pKa (Strongest Acidic)-0.83ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.22 m³·mol⁻¹ChemAxon
Polarizability17.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009748  
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