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Showing NP-Card for Calcium sulfite (NP0337883)

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Record Information
Version2.0
Created at2024-09-11 12:52:26 UTC
Updated at2024-09-11 12:52:26 UTC
NP-MRD IDNP0337883
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium sulfite
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337883 (Calcium sulfite)


  Mrv0541 02241219002D          

  5  3  0  0  0  0            999 V2000
   -1.4956    0.7361    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.9122    0.0895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -0.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    0.6728    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3288    0.6728    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  CHG  3   1   2   4  -1   5  -1
M  END
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3D MOL for NP0337883 (Calcium sulfite)

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3D SDF for NP0337883 (Calcium sulfite)

  Mrv0541 02241219002D          

  5  3  0  0  0  0            999 V2000
   -1.4956    0.7361    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.9122    0.0895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -0.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    0.6728    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3288    0.6728    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  CHG  3   1   2   4  -1   5  -1
M  END
> <DATABASE_ID>
NP0337883

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/Ca.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+2;/p-2

> <INCHI_KEY>
GBAOBIBJACZTNA-UHFFFAOYSA-L

> <FORMULA>
CaO3S

> <MOLECULAR_WEIGHT>
120.141

> <EXACT_MASS>
119.919405711

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.102097139220424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium sulfite

> <JCHEM_LOGP>
-1.1546872626666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.916909462941165

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.6693460536121636

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
10.0845

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium sulfite

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337883 (Calcium sulfite)
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PDB for NP0337883 (Calcium sulfite)
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      -2.792   1.374   0.000  0.00  0.00          Ca+2
HETATM    2  S   UNK     0       1.703   0.167   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       1.703  -1.374   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.792   1.256   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       0.614   1.256   0.000  0.00  0.00           O-1
CONECT    2    3    4    5                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    6    0
END

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3D PDB for NP0337883 (Calcium sulfite)
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SMILES for NP0337883 (Calcium sulfite)
[Ca++].[O-]S([O-])=O
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INCHI for NP0337883 (Calcium sulfite)
InChI=1S/Ca.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+2;/p-2
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Synonyms
ValueSource
Calcium sulphiteGenerator
Chemical FormulaCaO3S
Average Mass120.1410 Da
Monoisotopic Mass119.91941 Da
IUPAC Namecalcium sulfite
Traditional Namecalcium sulfite
CAS Registry NumberNot Available
SMILES
[Ca++].[O-]S([O-])=O
InChI Identifier
InChI=1S/Ca.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+2;/p-2
InChI KeyGBAOBIBJACZTNA-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 sulfites. These are inorganic compounds in which the largest oxoanion is sulfite, 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 sulfites  
Direct ParentAlkaline earth metal sulfites  
Alternative Parents
Substituents
  • Alkaline earth metal sulfite
    • 

  • Inorganic calcium salt
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
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
logP-1.2ChemAxon
pKa (Strongest Acidic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity10.08 m³·mol⁻¹ChemAxon
Polarizability5.1 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 IDFDB010575  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCalcium sulfite  
METLIN IDNot Available
PubChem Compound10154041  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available