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Showing NP-Card for Carbonate (NP0333854)

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Record Information
Version2.0
Created at2024-09-09 20:57:28 UTC
Updated at2024-09-09 20:57:28 UTC
NP-MRD IDNP0333854
Secondary Accession NumbersNone
Natural Product Identification
Common NameCarbonate
DescriptionIn chemistry, a carbonate is a salt of carbonic acid, characterized by the presence of the carbonate ion, CO2-3. The name may also mean an ester of carbonic acid, an organic compound containing the carbonate group C(=O)(O–)2. [Wikipedia]. Carbonate is found in mango.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333854 (Carbonate)


  Mrv1652305221920112D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  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  2   3  -1   4  -1
M  END
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3D MOL for NP0333854 (Carbonate)

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3D SDF for NP0333854 (Carbonate)

  Mrv1652305221920112D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  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  2   3  -1   4  -1
M  END
> <DATABASE_ID>
NP0333854

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O-]C([O-])=O

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

> <INCHI_KEY>
BVKZGUZCCUSVTD-UHFFFAOYSA-L

> <FORMULA>
CO3

> <MOLECULAR_WEIGHT>
60.0089

> <EXACT_MASS>
59.984743866

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
3.5154552300033064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbonate

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
0.90

> <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>
7.56e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333854 (Carbonate)
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PDB for NP0333854 (Carbonate)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END

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3D PDB for NP0333854 (Carbonate)
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SMILES for NP0333854 (Carbonate)
[O-]C([O-])=O
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INCHI for NP0333854 (Carbonate)
InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2
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View in JSmol
Synonyms
ValueSource
[CO3](2-)ChEBI
CARBONATE ionChEBI
CO3(2-)ChEBI
KarbonatChEBI
CARBONic acid ionGenerator
Carbonic acidGenerator
Polycarbonate plasticMeSH
Lexan 104MeSH
LexanMeSH
Chemical FormulaCO3
Average Mass60.0089 Da
Monoisotopic Mass59.98474 Da
IUPAC Namecarbonate
Traditional Namecarbonate
CAS Registry NumberNot Available
SMILES
[O-]C([O-])=O
InChI Identifier
InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2
InChI KeyBVKZGUZCCUSVTD-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
  • Carbonic acid
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Organic anion
    • 

  • 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
logP-0.53ALOGPS
logP0.25ChemAxon
logS0.9ALOGPS
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 IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005972  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCarbonate  
METLIN IDNot Available
PubChem Compound19660  
PDB IDNot Available
ChEBI ID41609  
Good Scents IDNot Available
References
General ReferencesNot Available