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Showing NP-Card for Calcium carbonate (NP0336878)

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Record Information
Version2.0
Created at2024-09-11 08:15:20 UTC
Updated at2024-09-11 08:15:20 UTC
NP-MRD IDNP0336878
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium carbonate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336878 (Calcium carbonate)


  Mrv0541 02241215312D          

  5  3  0  0  0  0            999 V2000
   -1.3621   -0.9905    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.9905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3621    0.9905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6189    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -0.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
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3D MOL for NP0336878 (Calcium carbonate)

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3D SDF for NP0336878 (Calcium carbonate)

  Mrv0541 02241215312D          

  5  3  0  0  0  0            999 V2000
   -1.3621   -0.9905    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.9905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3621    0.9905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6189    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -0.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <DATABASE_ID>
NP0336878

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2

> <INCHI_KEY>
VTYYLEPIZMXCLO-UHFFFAOYSA-L

> <FORMULA>
CCaO3

> <MOLECULAR_WEIGHT>
100.087

> <EXACT_MASS>
99.947335021

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.515525686064488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium carbonate

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
-0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.638414228618219

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.052541895520343

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
31.172400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium carbonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336878 (Calcium carbonate)
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PDB for NP0336878 (Calcium carbonate)
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      -2.543  -1.849   0.000  0.00  0.00          Ca+2
HETATM    2  O   UNK     0      -0.076   1.849   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0       2.543   1.849   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0       1.155   1.078   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.155  -0.462   0.000  0.00  0.00           O+0
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    2    3    5                                                  
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    6    0
END

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3D PDB for NP0336878 (Calcium carbonate)
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SMILES for NP0336878 (Calcium carbonate)
[Ca++].[O-]C([O-])=O
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INCHI for NP0336878 (Calcium carbonate)
InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
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View in JSmol
Synonyms
ValueSource
CaCO3ChEBI
Calcium carbonate (1:1)ChEBI
CalciumcarbonatChEBI
Carbonate de calciumChEBI
Carbonato de calcioChEBI
Carbonic acid calcium salt (1:1)ChEBI
e 170ChEBI
KalziumkarbonatChEBI
Kohlensaurer kalkChEBI
Precipitated calcium carbonateChEBI
Calcium carbonate, precipitatedKegg
Cal-supKegg
Calcium carbonic acid (1:1)Generator
Carbonic acid de calciumGenerator
Carbonate calcium salt (1:1)Generator
Precipitated calcium carbonic acidGenerator
Calcium carbonic acid, precipitatedGenerator
Calcium carbonic acidGenerator
CalciteMeSH
VateriteMeSH
AragoniteMeSH
Calcium milkMeSH
ChalkMeSH
LimestoneMeSH
Carbonate, calciumMeSH
MarbleMeSH
Milk OF calciumMeSH
Chemical FormulaCCaO3
Average Mass100.0870 Da
Monoisotopic Mass99.94734 Da
IUPAC Namecalcium carbonate
Traditional Namecalcium carbonate
CAS Registry NumberNot Available
SMILES
[Ca++].[O-]C([O-])=O
InChI Identifier
InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
InChI KeyVTYYLEPIZMXCLO-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 organic carbonic acids. Organic carbonic acids are compounds comprising the carbonic acid functional group.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic carbonic acids and derivatives  
Sub ClassOrganic carbonic acids  
Direct ParentOrganic carbonic acids  
Alternative Parents
Substituents
  • Carbonate salt
    • 

  • Carbonic acid
    • 

  • Organic calcium salt
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
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
logP0.47ALOGPS
logP0.25ChemAxon
logS-0.08ALOGPS
pKa (Strongest Acidic)6.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.17 m³·mol⁻¹ChemAxon
Polarizability3.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB06724  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015437  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC08129  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCalcium_carbonate  
METLIN IDNot Available
PubChem Compound10112  
PDB IDNot Available
ChEBI ID3311  
Good Scents IDNot Available
References
General ReferencesNot Available