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Showing NP-Card for Iodic acid calcium salt (NP0048529)

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Record Information
Version2.0
Created at2022-03-17 20:57:53 UTC
Updated at2022-03-17 20:57:53 UTC
NP-MRD IDNP0048529
Secondary Accession NumbersNone
Natural Product Identification
Common NameIodic acid calcium salt
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048529 (Iodic acid calcium salt)


  Mrv0541 02241215352D          

  9  6  0  0  0  0            999 V2000
   -1.2981   -1.2630    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.2981    0.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455    0.8421    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5613    0.8421    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    1.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -0.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -0.2806    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5613   -0.2806    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  CHG  3   1   2   3  -1   7  -1
M  END
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3D MOL for NP0048529 (Iodic acid calcium salt)

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3D SDF for NP0048529 (Iodic acid calcium salt)

  Mrv0541 02241215352D          

  9  6  0  0  0  0            999 V2000
   -1.2981   -1.2630    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.2981    0.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455    0.8421    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5613    0.8421    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    1.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -0.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -0.2806    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5613   -0.2806    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  CHG  3   1   2   3  -1   7  -1
M  END
> <DATABASE_ID>
NP0048529

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/Ca.2HIO3/c;2*2-1(3)4/h;2*(H,2,3,4)/q+2;;/p-2

> <INCHI_KEY>
UHWJJLGTKIWIJO-UHFFFAOYSA-L

> <FORMULA>
CaI2O6

> <MOLECULAR_WEIGHT>
389.883

> <EXACT_MASS>
389.741015727

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
7.851793747534207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium diiodate

> <JCHEM_LOGP>
0.17827241766666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-32.990604431211686

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
17.669500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium diiodate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0048529 (Iodic acid calcium salt)
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PDB for NP0048529 (Iodic acid calcium salt)
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      -2.423  -2.358   0.000  0.00  0.00          Ca+2
HETATM    2  O   UNK     0       2.423   0.852   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -0.458   1.572   0.000  0.00  0.00           O-1
HETATM    4  I   UNK     0       1.048   1.572   0.000  0.00  0.00           I+0
HETATM    5  O   UNK     0       2.358   2.358   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.423  -1.244   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.458  -0.524   0.000  0.00  0.00           O-1
HETATM    8  I   UNK     0       1.048  -0.524   0.000  0.00  0.00           I+0
HETATM    9  O   UNK     0       2.423   0.262   0.000  0.00  0.00           O+0
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    2    3    5                                                  
CONECT    5    4                                                            
CONECT    6    8                                                            
CONECT    7    8                                                            
CONECT    8    6    7    9                                                  
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   12    0
END

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3D PDB for NP0048529 (Iodic acid calcium salt)
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SMILES for NP0048529 (Iodic acid calcium salt)
[Ca++].[O-][I](=O)=O.[O-][I](=O)=O
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INCHI for NP0048529 (Iodic acid calcium salt)
InChI=1S/Ca.2HIO3/c;2*2-1(3)4/h;2*(H,2,3,4)/q+2;;/p-2
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Synonyms
ValueSource
Iodate calcium saltGenerator
Chemical FormulaCaI2O6
Average Mass389.8830 Da
Monoisotopic Mass389.74102 Da
IUPAC Namecalcium diiodate
Traditional Namecalcium diiodate
CAS Registry Number7789-80-2
SMILES
[Ca++].[O-][I](=O)=O.[O-][I](=O)=O
InChI Identifier
InChI=1S/Ca.2HIO3/c;2*2-1(3)4/h;2*(H,2,3,4)/q+2;;/p-2
InChI KeyUHWJJLGTKIWIJO-UHFFFAOYSA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solanum tuberosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as alkaline earth metal iodates. These are inorganic compounds in which the largest oxoanion is iodate, 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 iodates  
Direct ParentAlkaline earth metal iodates  
Alternative Parents
Substituents
  • Alkaline earth metal iodate
    • 

  • 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
logP0.18ChemAxon
pKa (Strongest Acidic)-33ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.2 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.67 m³·mol⁻¹ChemAxon
Polarizability7.85 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 IDFDB015444  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24619  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available