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Showing NP-Card for Calcium sulfate (NP0337703)

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Record Information
Version2.0
Created at2024-09-11 12:00:55 UTC
Updated at2024-09-11 12:00:55 UTC
NP-MRD IDNP0337703
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium sulfate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337703 (Calcium sulfate)


  Mrv0541 02241218202D          

  6  4  0  0  0  0            999 V2000
   -1.3615   -0.8250    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.5361   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -0.0004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3615   -0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5361    0.8250    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  1  0  0  0  0
  3  6  2  0  0  0  0
M  CHG  3   1   2   4  -1   5  -1
M  END
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3D MOL for NP0337703 (Calcium sulfate)

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3D SDF for NP0337703 (Calcium sulfate)

  Mrv0541 02241218202D          

  6  4  0  0  0  0            999 V2000
   -1.3615   -0.8250    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.5361   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -0.0004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3615   -0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5361    0.8250    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  1  0  0  0  0
  3  6  2  0  0  0  0
M  CHG  3   1   2   4  -1   5  -1
M  END
> <DATABASE_ID>
NP0337703

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2

> <INCHI_KEY>
OSGAYBCDTDRGGQ-UHFFFAOYSA-L

> <FORMULA>
CaO4S

> <MOLECULAR_WEIGHT>
136.141

> <EXACT_MASS>
135.914320333

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.80529087763678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium sulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138693

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337703 (Calcium sulfate)
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PDB for NP0337703 (Calcium sulfate)
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      -2.541  -1.540   0.000  0.00  0.00          Ca+2
HETATM    2  O   UNK     0       1.001  -1.540   0.000  0.00  0.00           O+0
HETATM    3  S   UNK     0       1.001  -0.001   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0      -0.539  -0.001   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       2.541  -0.001   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       1.001   1.540   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                                                            
MASTER        0    0    0    0    0    0    0    0    6    0    8    0
END

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3D PDB for NP0337703 (Calcium sulfate)
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SMILES for NP0337703 (Calcium sulfate)
[Ca++].[O-]S([O-])(=O)=O
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INCHI for NP0337703 (Calcium sulfate)
InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
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Synonyms
ValueSource
Anhydrous gypsumChEBI
Calcium sulfate, anhydrousChEBI
Calcium sulphateChEBI
CaSO4ChEBI
KalziumsulfatChEBI
GypsumKegg
Calcium sulfuric acid, anhydrousGenerator
Calcium sulphate, anhydrousGenerator
Calcium sulphuric acid, anhydrousGenerator
Calcium sulfuric acidGenerator
Calcium sulphuric acidGenerator
KalziumsulphatGenerator
Dental gypsumMeSH
Calcium sulfate dihydrateMeSH
Anhydrous sulfate OF limeMeSH
Calcium sulfate (1:1), hemihydrateMeSH
Calcium sulfate, hemihydrateMeSH
Gypsum, dentalMeSH
Artificial dental stoneMeSH
GypsiteMeSH
Calcium sulfate, dihydrateMeSH
Plaster OF parisMeSH
Stone, artificial dentalMeSH
Calcium sulfate (1:1), dihydrateMeSH
DrieriteMeSH
Calcium sulfate (2:1)MeSH
Dental stone, artificialMeSH
AlabasterMeSH
KarsteniteMeSH
Chemical FormulaCaO4S
Average Mass136.1410 Da
Monoisotopic Mass135.91432 Da
IUPAC Namecalcium sulfate
Traditional Namecalcium sulfate
CAS Registry NumberNot Available
SMILES
[Ca++].[O-]S([O-])(=O)=O
InChI Identifier
InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
InChI KeyOSGAYBCDTDRGGQ-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 inorganic compounds known as alkaline earth metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, and in which the heaviest atom not in an oxoanion is an alkaline earth metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkaline earth metal oxoanionic compounds  
Sub ClassAlkaline earth metal sulfates  
Direct ParentAlkaline earth metal sulfates  
Alternative Parents
Substituents
  • Alkaline earth metal sulfate
    • 

  • Inorganic calcium salt
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
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
logP-0.84ChemAxon
pKa (Strongest Acidic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.53 m³·mol⁻¹ChemAxon
Polarizability5.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015402  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC13194  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCalcium sulfate  
METLIN IDNot Available
PubChem Compound24497  
PDB IDNot Available
ChEBI ID31346  
Good Scents IDNot Available
References
General ReferencesNot Available