Np mrd loader

Showing NP-Card for Bromide (NP0086982)

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Record Information
Version1.0
Created at2022-05-11 16:36:25 UTC
Updated at2022-05-11 16:36:25 UTC
NP-MRD IDNP0086982
Secondary Accession NumbersNone
Natural Product Identification
Common NameBromide
DescriptionBromide, also known as bromide ion, belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas. Bromide is an extremely strong acidic compound (based on its pKa). This post-translational modification occurs in all animals, and bromine is an essential trace element for humans. Bromide exists in all living organisms, ranging from bacteria to humans. Bromide is a potentially toxic compound. Like lithium carbonate and lithium chloride it was used as treatment for bipolar disorder. It was first documented in 1988 (PMID: 2484543). Bromide ion concentrations in the cerebrospinal fluid are about 30% of those in blood, and are strongly influenced by the body's chloride intake and metabolism (PMID: 15169965) (PMID: 15119938) (PMID: 15503925) (PMID: 17316744).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0086982 (Bromide)


  Mrv0541 02231219332D          

  1  0  0  0  0  0            999 V2000
   11.5108  -14.4400    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1  -1
M  END
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3D MOL for NP0086982 (Bromide)

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3D SDF for NP0086982 (Bromide)

  Mrv0541 02231219332D          

  1  0  0  0  0  0            999 V2000
   11.5108  -14.4400    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
NP0086982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Br-]

> <INCHI_IDENTIFIER>
InChI=1S/BrH/h1H/p-1

> <INCHI_KEY>
CPELXLSAUQHCOX-UHFFFAOYSA-M

> <FORMULA>
Br

> <MOLECULAR_WEIGHT>
79.904

> <EXACT_MASS>
78.918337647

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
3.35926422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bromide

> <JCHEM_LOGP>
0.7978339843333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.999999999999997

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
8.5991

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
bromide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0086982 (Bromide)
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PDB for NP0086982 (Bromide)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Br   UNK     0      21.487 -26.955   0.000  0.00  0.00          Br-1
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END

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3D PDB for NP0086982 (Bromide)
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SMILES for NP0086982 (Bromide)
[Br-]
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INCHI for NP0086982 (Bromide)
InChI=1S/BrH/h1H/p-1
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Synonyms
ValueSource
BR(-)ChEBI
BROMIDE ionChEBI
Bromine anionChEBI
Bromine ionHMDB
Chemical FormulaBr
Average Mass79.9040 Da
Monoisotopic Mass78.91834 Da
IUPAC Namebromide
Traditional Namebromide
CAS Registry NumberNot Available
SMILES
[Br-]
InChI Identifier
InChI=1S/BrH/h1H/p-1
InChI KeyCPELXLSAUQHCOX-UHFFFAOYSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassHomogeneous halogens  
Sub ClassNot Available
Direct ParentHomogeneous halogens  
Alternative ParentsNot Available
Substituents
  • Homogeneous halogen
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
logP0.8ChemAxon
pKa (Strongest Acidic)-8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity8.6 m³·mol⁻¹ChemAxon
Polarizability3.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0002500  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023017  
KNApSAcK IDNot Available
Chemspider ID254  
KEGG Compound IDC01324  
BioCyc IDBR-  
BiGG IDNot Available
Wikipedia LinkBromide  
METLIN IDNot Available
PubChem Compound259  
PDB IDNot Available
ChEBI ID15858  
Good Scents IDNot Available
References
General References
  1. Baker DH: Iodine toxicity and its amelioration. Exp Biol Med (Maywood). 2004 Jun;229(6):473-8. doi: 10.1177/153537020422900604. [PubMed:15169965  ] 
  2. Pavelka S: Metabolism of bromide and its interference with the metabolism of iodine. Physiol Res. 2004;53 Suppl 1:S81-90. [PubMed:15119938  ] 
  3. Brede C, Pedersen-Bjergaard S: State-of-the art of selective detection and identification of I-, Br-, Cl-, and F-containing compounds in gas chromatography and liquid chromatography. J Chromatogr A. 2004 Sep 24;1050(1):45-62. doi: 10.1016/j.chroma.2004.04.082. [PubMed:15503925  ] 
  4. Cuenca RE, Pories WJ, Bray J: Bromine levels in human serum, urine, hair. Short communication. Biol Trace Elem Res. 1988 Jul;16(2):151-4. doi: 10.1007/BF02797099. [PubMed:2484543  ] 
  5. Kim HS, Yamada H, Tsuno H: The removal of estrogenic activity and control of brominated by-products during ozonation of secondary effluents. Water Res. 2007 Apr;41(7):1441-6. doi: 10.1016/j.watres.2006.12.042. Epub 2007 Feb 20. [PubMed:17316744  ]