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Showing NP-Card for Potassium menaphthosulfate (NP0338631)

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Record Information
Version2.0
Created at2024-09-11 16:31:12 UTC
Updated at2024-09-11 16:31:13 UTC
NP-MRD IDNP0338631
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium menaphthosulfate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338631 (Potassium menaphthosulfate)


  Mrv0541 02241221482D          

 23 22  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
    1.0018    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.2339   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6464   -2.3645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -6.4895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -5.7750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2339   -7.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
 15 21  2  0  0  0  0
 21 22  1  0  0  0  0
  8 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  CHG  4   1   1   2   1   3  -1  18  -1
M  END
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3D MOL for NP0338631 (Potassium menaphthosulfate)

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3D SDF for NP0338631 (Potassium menaphthosulfate)

  Mrv0541 02241221482D          

 23 22  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
    1.0018    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.2339   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6464   -2.3645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -6.4895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -5.7750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2339   -7.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
 15 21  2  0  0  0  0
 21 22  1  0  0  0  0
  8 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  CHG  4   1   1   2   1   3  -1  18  -1
M  END
> <DATABASE_ID>
NP0338631

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[Na+].CC1=C(OS([O-])(=O)=O)C2=CC=CC=C2C(OS([O-])(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O8S2.2Na/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17;;/h2-6H,1H3,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2

> <INCHI_KEY>
VIXBZWJMHHVLBT-UHFFFAOYSA-L

> <FORMULA>
C11H8Na2O8S2

> <MOLECULAR_WEIGHT>
378.286

> <EXACT_MASS>
377.945597962

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.182369454358497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
disodium 2-methyl-4-(sulfonatooxy)naphthalen-1-yl sulfate

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
1.9183866259999998

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.8257752451509281

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5099359018171077

> <JCHEM_POLAR_SURFACE_AREA>
132.85999999999999

> <JCHEM_REFRACTIVITY>
69.2514

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 2-methyl-4-(sulfonatooxy)naphthalen-1-yl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338631 (Potassium menaphthosulfate)
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PDB for NP0338631 (Potassium menaphthosulfate)
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 Na   UNK     0       1.870   0.000   0.000  0.00  0.00          Na+1
HETATM    3  O   UNK     0      -0.437  -3.080   0.000  0.00  0.00           O-1
HETATM    4  S   UNK     0      -1.207  -4.414   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0      -2.540  -3.644   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.977  -5.747   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.127  -5.184   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.127  -6.724   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.461  -7.494   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.794  -6.724   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.128  -7.494   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.128  -9.034   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.794  -9.804   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.461  -9.034   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.127  -9.804   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.127 -11.344   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      -1.207 -12.114   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0      -1.977 -10.780   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0      -0.437 -13.447   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.540 -12.884   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.207  -9.034   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.207  -7.494   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.540  -9.804   0.000  0.00  0.00           C+0
CONECT    3    4                                                            
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   15   22   23                                                  
CONECT   22   21    8                                                       
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

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3D PDB for NP0338631 (Potassium menaphthosulfate)
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SMILES for NP0338631 (Potassium menaphthosulfate)
[Na+].[Na+].CC1=C(OS([O-])(=O)=O)C2=CC=CC=C2C(OS([O-])(=O)=O)=C1
Download
INCHI for NP0338631 (Potassium menaphthosulfate)
InChI=1S/C11H10O8S2.2Na/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17;;/h2-6H,1H3,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2
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View in JSmol
Synonyms
ValueSource
Menadiol disodium disulfateKegg
Menadiol diphosphateKegg
Menadiol disodium disulfuric acidGenerator
Menadiol disodium disulphateGenerator
Menadiol disodium disulphuric acidGenerator
Menadiol diphosphoric acidGenerator
Potassium menaphthosulfuric acidGenerator
Potassium menaphthosulphateGenerator
Potassium menaphthosulphuric acidGenerator
Menadiol sodium sulfuric acidGenerator
Menadiol sodium sulphateGenerator
Menadiol sodium sulphuric acidGenerator
Chemical FormulaC11H8Na2O8S2
Average Mass378.2860 Da
Monoisotopic Mass377.94560 Da
IUPAC Namedisodium 2-methyl-4-(sulfonatooxy)naphthalen-1-yl sulfate
Traditional Namedisodium 2-methyl-4-(sulfonatooxy)naphthalen-1-yl sulfate
CAS Registry NumberNot Available
SMILES
[Na+].[Na+].CC1=C(OS([O-])(=O)=O)C2=CC=CC=C2C(OS([O-])(=O)=O)=C1
InChI Identifier
InChI=1S/C11H10O8S2.2Na/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17;;/h2-6H,1H3,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2
InChI KeyVIXBZWJMHHVLBT-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 naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassNaphthalenes  
Sub ClassNot Available
Direct ParentNaphthalenes  
Alternative Parents
Substituents
  • Arylsulfate
    • 

  • Naphthalene
    • 

  • Sulfuric acid ester
    • 

  • Sulfate-ester
    • 

  • Sulfuric acid monoester
    • 

  • Organic sulfuric acid or derivatives
    • 

  • Organic alkali metal salt
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic sodium salt
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP0.16ALOGPS
logP1.92ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area132.86 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity69.25 m³·mol⁻¹ChemAxon
Polarizability28.18 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 IDFDB010685  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71102  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available