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Showing NP-Card for Trona (NP0337648)

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Record Information
Version2.0
Created at2024-09-11 11:46:06 UTC
Updated at2024-09-11 11:46:07 UTC
NP-MRD IDNP0337648
Secondary Accession NumbersNone
Natural Product Identification
Common NameTrona
DescriptionTrona belongs to the class of organic compounds known as organic carbonic acids. Organic carbonic acids are compounds comprising the carbonic acid functional group. Trona is a very weakly acidic compound (based on its pKa). In humans, trona is involved in the metabolic disorder called succinic semialdehyde dehydrogenase deficiency. Trona (trisodium hydrogendicarbonate dihydrate); Na3H(CO3)2·2H2O is an evaporite mineral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337648 (Trona)


  Mrv0541 02241218082D          

 13  6  0  0  0  0            999 V2000
    2.0620   -0.5358    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2370   -1.3608    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0620   -1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -1.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -1.3608    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.8146   -1.2783    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.6596   -1.2783    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0620    1.9383    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2370    1.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    0.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  CHG  6   1  -1   2  -1   5   1   6   1   7   1   8  -1
M  END
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3D MOL for NP0337648 (Trona)

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3D SDF for NP0337648 (Trona)

  Mrv0541 02241218082D          

 13  6  0  0  0  0            999 V2000
    2.0620   -0.5358    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2370   -1.3608    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0620   -1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -1.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -1.3608    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.8146   -1.2783    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.6596   -1.2783    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0620    1.9383    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2370    1.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    0.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  CHG  6   1  -1   2  -1   5   1   6   1   7   1   8  -1
M  END
> <DATABASE_ID>
NP0337648

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2CH2O3.3Na.2H2O/c2*2-1(3)4;;;;;/h2*(H2,2,3,4);;;;2*1H2/q;;3*+1;;/p-3

> <INCHI_KEY>
YVDUOWXDYAOZMD-UHFFFAOYSA-K

> <FORMULA>
C2H5Na3O8

> <MOLECULAR_WEIGHT>
226.0256

> <EXACT_MASS>
225.967751161

> <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>
trisodium dihydrate hydrogen carbonate carbonate

> <JCHEM_LOGP>
0.25005136566666664

> <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

> <JCHEM_TRADITIONAL_IUPAC>
trisodium dihydrate bicarbonate carbonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337648 (Trona)
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PDB for NP0337648 (Trona)
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       3.849  -1.000   0.000  0.00  0.00           O-1
HETATM    2  O   UNK     0       2.309  -2.540   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       3.849  -2.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.389  -3.618   0.000  0.00  0.00           O+0
HETATM    5 Na   UNK     0      -5.389  -2.540   0.000  0.00  0.00          Na+1
HETATM    6 Na   UNK     0      -3.387  -2.386   0.000  0.00  0.00          Na+1
HETATM    7 Na   UNK     0      -1.231  -2.386   0.000  0.00  0.00          Na+1
HETATM    8  O   UNK     0       3.849   3.618   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       2.309   2.078   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.849   2.078   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.389   1.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.541   1.154   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.077   1.154   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    4                                                  
CONECT    4    3                                                            
CONECT    8   10                                                            
CONECT    9   10                                                            
CONECT   10    8    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   12    0
END

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3D PDB for NP0337648 (Trona)
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SMILES for NP0337648 (Trona)
O.O.[Na+].[Na+].[Na+].OC([O-])=O.[O-]C([O-])=O
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INCHI for NP0337648 (Trona)
InChI=1S/2CH2O3.3Na.2H2O/c2*2-1(3)4;;;;;/h2*(H2,2,3,4);;;;2*1H2/q;;3*+1;;/p-3
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SynonymsNot Available
Chemical FormulaC2H5Na3O8
Average Mass226.0256 Da
Monoisotopic Mass225.96775 Da
IUPAC Nametrisodium dihydrate hydrogen carbonate carbonate
Traditional Nametrisodium dihydrate bicarbonate carbonate
CAS Registry NumberNot Available
SMILES
O.O.[Na+].[Na+].[Na+].OC([O-])=O.[O-]C([O-])=O
InChI Identifier
InChI=1S/2CH2O3.3Na.2H2O/c2*2-1(3)4;;;;;/h2*(H2,2,3,4);;;;2*1H2/q;;3*+1;;/p-3
InChI KeyYVDUOWXDYAOZMD-UHFFFAOYSA-K
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 alkali metal salt
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic sodium salt
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
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
logP0.25ChemAxon
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 IDFDB015416  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTrona  
METLIN IDNot Available
PubChem Compound91886149  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available