Np mrd loader

Showing NP-Card for Zinc carbonate (NP0333960)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-09 21:26:33 UTC
Updated at2024-09-09 21:26:33 UTC
NP-MRD IDNP0333960
Secondary Accession NumbersNone
Natural Product Identification
Common NameZinc carbonate
DescriptionNutrient supplement
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333960 (Zinc carbonate)


  Mrv0541 09051417042D          

  5  3  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7696    0.0000    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  CHG  3   3  -1   4  -1   5   2
M  END
Download

3D MOL for NP0333960 (Zinc carbonate)

Download
3D SDF for NP0333960 (Zinc carbonate)

  Mrv0541 09051417042D          

  5  3  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7696    0.0000    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  CHG  3   3  -1   4  -1   5   2
M  END
> <DATABASE_ID>
NP0333960

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
FMRLDPWIRHBCCC-UHFFFAOYSA-L

> <FORMULA>
CO3Zn

> <MOLECULAR_WEIGHT>
125.418

> <EXACT_MASS>
123.913890444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
3.5154552300033055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) ion carbonate

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
-0.36

> <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>
7.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) ion carbonate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0333960 (Zinc carbonate)
Download
PDB for NP0333960 (Zinc carbonate)
HEADER    PROTEIN                                 05-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-14         0                                  
HETATM    1  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.770   1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       0.770  -1.334   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      -1.540  -0.000   0.000  0.00  0.00           O-1
HETATM    5 Zn   UNK     0       5.170   0.000   0.000  0.00  0.00          Zn+2
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    6    0
END

Download
3D PDB for NP0333960 (Zinc carbonate)
Download
SMILES for NP0333960 (Zinc carbonate)
[Zn++].[O-]C([O-])=O
Download
INCHI for NP0333960 (Zinc carbonate)
InChI=1S/CH2O3.Zn/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
Download
View in JSmol
Synonyms
ValueSource
Zinc carbonic acidGenerator
Chemical FormulaCO3Zn
Average Mass125.4180 Da
Monoisotopic Mass123.91389 Da
IUPAC Namezinc(2+) ion carbonate
Traditional Namezinc(2+) ion carbonate
CAS Registry NumberNot Available
SMILES
[Zn++].[O-]C([O-])=O
InChI Identifier
InChI=1S/CH2O3.Zn/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
InChI KeyFMRLDPWIRHBCCC-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 transition metal salt
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
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
logP0.4ALOGPS
logP0.25ChemAxon
logS-0.36ALOGPS
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 IDHMDB0034905  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013486  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSmithsonite  
METLIN IDNot Available
PubChem Compound19005  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available