Np mrd loader

Showing NP-Card for Barium (NP0046236)

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Record Information
Version2.0
Created at2022-03-17 19:54:47 UTC
Updated at2022-03-17 19:54:47 UTC
NP-MRD IDNP0046236
Secondary Accession NumbersNone
Natural Product Identification
Common NameBarium
DescriptionBarium, also known as 56BA or bario, belongs to the class of inorganic compounds known as homogeneous alkaline earth metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a alkaline earth metal atom. Barium is possibly neutral. It always exhibits the oxidation state of +2, except in a few rare and unstable molecular species that are only characterised in the gas phase such as BaF.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046236 (Barium)


  Mrv1652310211600332D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ba  0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for NP0046236 (Barium)

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3D SDF for NP0046236 (Barium)

  Mrv1652310211600332D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ba  0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
NP0046236

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Ba]

> <INCHI_IDENTIFIER>
InChI=1S/Ba

> <INCHI_KEY>
DSAJWYNOEDNPEQ-UHFFFAOYSA-N

> <FORMULA>
Ba

> <MOLECULAR_WEIGHT>
137.327

> <EXACT_MASS>
137.905247

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
barium

> <JCHEM_LOGP>
-0.2

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
barium

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046236 (Barium)
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PDB for NP0046236 (Barium)
HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1 Ba   UNK     0       0.000   0.000   0.000  0.00  0.00          Ba+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END

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3D PDB for NP0046236 (Barium)
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SMILES for NP0046236 (Barium)
[Ba]
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INCHI for NP0046236 (Barium)
InChI=1S/Ba
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View in JSmol
Synonyms
ValueSource
56BaChEBI
BaChEBI
BarioChEBI
BaryumChEBI
BariumChEBI
Chemical FormulaBa
Average Mass137.3270 Da
Monoisotopic Mass137.90525 Da
IUPAC Namebarium
Traditional Namebarium
CAS Registry Number7440-39-3
SMILES
[Ba]
InChI Identifier
InChI=1S/Ba
InChI KeyDSAJWYNOEDNPEQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
Anacardium occidentaleFooDB
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Artemisia vulgarisFooDB
Asparagus officinalisFooDB
Bertholletia excelsaFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Brassica oleracea var. capitataFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
Capsicum annuumFooDB
Capsicum annuum var. annuumFooDB
CervidaeFooDB
Cervus canadensisFooDB
Cichorium endiviaFooDB
Cinnamomum aromaticumFooDB
Cinnamomum verumFooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Cocos nuciferaFooDB
ColumbaFooDB
ColumbidaeFooDB
Corylus avellanaFooDB
Cucumis meloFooDB
Cucumis sativus L.FooDB
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
Diospyros virginianaFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Glycine maxFooDB
Juglans cinereaFooDB
Juglans nigra L.FooDB
Lactuca sativaFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Linum usitatissimumFooDB
Malus pumilaFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
Petasites japonicusFooDB
Petroselinum crispumFooDB
Phaseolus lunatusFooDB
Phaseolus vulgarisFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Pimenta dioicaFooDB
Pistacia veraFooDB
Prunus domesticaFooDB
Prunus dulcisFooDB
Prunus persicaFooDB
Pyrus communisFooDB
Solanum lycopersicum var. lycopersicumFooDB
Solanum melongenaFooDB
Solanum tuberosumFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Syzygium aromaticumFooDB
Taraxacum officinaleFooDB
Vigna unguiculata ssp. unguiculataFooDB
Vitis vinifera L.FooDB
Zea mays L.FooDB
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous alkaline earth metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a alkaline earth metal atom.
KingdomInorganic compounds  
Super ClassHomogeneous metal compounds  
ClassHomogeneous alkaline earth metal compounds  
Sub ClassNot Available
Direct ParentHomogeneous alkaline earth metal compounds  
Alternative ParentsNot Available
Substituents
  • Homogeneous alkaline earth metal
Molecular FrameworkNot Available
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-0.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0 m³·mol⁻¹ChemAxon
Polarizability1.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB12481  
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBarium  
METLIN IDNot Available
PubChem Compound5355457  
PDB IDNot Available
ChEBI ID32594  
Good Scents IDNot Available
References
General ReferencesNot Available