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Showing NP-Card for Magnesium carbonate (NP0336626)

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Record Information
Version2.0
Created at2024-09-11 07:08:41 UTC
Updated at2024-09-11 07:08:41 UTC
NP-MRD IDNP0336626
Secondary Accession NumbersNone
Natural Product Identification
Common NameMagnesium carbonate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336626 (Magnesium carbonate)


  Mrv0541 02241214382D          

  5  3  0  0  0  0            999 V2000
   -1.2828   -1.1224    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    1.1224    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1600    1.1224    0.0000 O   0  5  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
M  CHG  3   1   2   4  -1   5  -1
M  END
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3D MOL for NP0336626 (Magnesium carbonate)

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3D SDF for NP0336626 (Magnesium carbonate)

  Mrv0541 02241214382D          

  5  3  0  0  0  0            999 V2000
   -1.2828   -1.1224    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    1.1224    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1600    1.1224    0.0000 O   0  5  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
M  CHG  3   1   2   4  -1   5  -1
M  END
> <DATABASE_ID>
NP0336626

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
ZLNQQNXFFQJAID-UHFFFAOYSA-L

> <FORMULA>
CMgO3

> <MOLECULAR_WEIGHT>
84.314

> <EXACT_MASS>
83.969785764

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.515450277384693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion carbonate

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.638414228618222

> <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>
2.26e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion carbonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336626 (Magnesium carbonate)
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PDB for NP0336626 (Magnesium 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 Mg   UNK     0      -2.395  -2.095   0.000  0.00  0.00          Mg+2
HETATM    2  O   UNK     0       1.047  -0.149   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.047   1.347   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.395   2.095   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      -0.299   2.095   0.000  0.00  0.00           O-1
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    6    0
END

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3D PDB for NP0336626 (Magnesium carbonate)
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SMILES for NP0336626 (Magnesium carbonate)
[Mg++].[O-]C([O-])=O
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INCHI for NP0336626 (Magnesium carbonate)
InChI=1S/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
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View in JSmol
Synonyms
ValueSource
Magnesium carbonate anhydrousChEBI
MagnesiumkarbonatChEBI
MgCO3ChEBI
Magnesium carbonic acid anhydrousGenerator
Magnesium carbonic acidGenerator
MgCO3.3H2OMeSH
MagnesiteMeSH
NesquehoniteMeSH
Anhydrous magnesium carbonateMeSH
Carbonic acid, magnesium salt (1:1), hydrateMeSH
Magnesite (MG(CO3))MeSH
Magnesium carbonate (1:1) hydrateMeSH
Chemical FormulaCMgO3
Average Mass84.3140 Da
Monoisotopic Mass83.96979 Da
IUPAC Namemagnesium(2+) ion carbonate
Traditional Namemagnesium(2+) ion carbonate
CAS Registry NumberNot Available
SMILES
[Mg++].[O-]C([O-])=O
InChI Identifier
InChI=1S/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
InChI KeyZLNQQNXFFQJAID-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 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
logP0.52ALOGPS
logP0.25ChemAxon
logS0.21ALOGPS
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 IDDB09481  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013290  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC12893  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMagnesium_Carbonate  
METLIN IDNot Available
PubChem Compound11029  
PDB IDNot Available
ChEBI ID31793  
Good Scents IDNot Available
References
General ReferencesNot Available