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Showing NP-Card for Calcium oxide (NP0048526)

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Record Information
Version1.0
Created at2022-03-17 20:57:50 UTC
Updated at2022-03-17 20:57:50 UTC
NP-MRD IDNP0048526
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium oxide
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048526 (Calcium oxide)


  Mrv0541 02241217262D          

  2  0  0  0  0  0            999 V2000
    0.0000   68.9429    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    0.0000  -68.9429    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  2   1  -2   2   2
M  END
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3D MOL for NP0048526 (Calcium oxide)

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3D SDF for NP0048526 (Calcium oxide)

  Mrv0541 02241217262D          

  2  0  0  0  0  0            999 V2000
    0.0000   68.9429    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    0.0000  -68.9429    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  2   1  -2   2   2
M  END
> <DATABASE_ID>
NP0048526

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O--].[Ca++]

> <INCHI_IDENTIFIER>
InChI=1S/Ca.O/q+2;-2

> <INCHI_KEY>
BRPQOXSCLDDYGP-UHFFFAOYSA-N

> <FORMULA>
CaO

> <MOLECULAR_WEIGHT>
56.077

> <EXACT_MASS>
55.957505777

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
0.9475908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium oxidandiide

> <JCHEM_LOGP>
-0.6519999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.7

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7999999999999998

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
13.1149

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium oxidandiide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048526 (Calcium oxide)
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PDB for NP0048526 (Calcium oxide)
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  O   UNK     0       0.000 128.693   0.000  0.00  0.00           O-2
HETATM    2 Ca   UNK     0       0.000-128.693   0.000  0.00  0.00          Ca+2
MASTER        0    0    0    0    0    0    0    0    2    0    0    0
END

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3D PDB for NP0048526 (Calcium oxide)
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SMILES for NP0048526 (Calcium oxide)
[O--].[Ca++]
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INCHI for NP0048526 (Calcium oxide)
InChI=1S/Ca.O/q+2;-2
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Synonyms
ValueSource
LimeKegg
Chemical FormulaCaO
Average Mass56.0770 Da
Monoisotopic Mass55.95751 Da
IUPAC Namecalcium oxidandiide
Traditional Namecalcium oxidandiide
CAS Registry Number1305-78-8
SMILES
[O--].[Ca++]
InChI Identifier
InChI=1S/Ca.O/q+2;-2
InChI KeyBRPQOXSCLDDYGP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cocos nuciferaFooDB
Corylus avellanaFooDB
GossypiumFooDB
Lagenaria sicerariaFooDB
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as alkaline earth metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is an alkaline earth metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkaline earth metal organides  
Sub ClassAlkaline earth metal oxides  
Direct ParentAlkaline earth metal oxides  
Alternative Parents
Substituents
  • Alkaline earth metal oxide
    • 

  • 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-0.65ChemAxon
pKa (Strongest Acidic)15.7ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.11 m³·mol⁻¹ChemAxon
Polarizability0.95 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015401  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC13140  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCalcium oxide  
METLIN IDNot Available
PubChem Compound6850728  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available