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Showing metabocard for Bromide (HMDB0002500)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (19) Show 19 proteinsXML
enzymes (19) Show 19 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:55 UTC
Update Date2020-04-28 20:40:45 UTC
HMDB IDHMDB0002500
Secondary Accession Numbers
  • HMDB02500
Metabolite Identification
Common NameBromide
DescriptionBromine is a brown or red liquid with a characteristic odor. Bromine is mainly used in the manufacture of dyes, inks, flame retardants, pharmaceuticals and chemical warfare agents. Occupational exposure to bromine may occur during the production and the application of bromine compounds and during other industrial activities. This compound is adsorbed into the human body through the respiratory tract, skin (occupational exposure) and alimentary tract (general population). Physiologically, bromine exists as an ion in the body. Slight eye irritation occurs as a consequence of chronic exposure to bromine vapors at concentration of 1 mg/m3. Higher concentrations increase this effect and cause nasal and skin irritation. Many years' observations have shown that during occupational exposure to bromine vapors at concentrations of up to 0.7 mg/m3 (0.1 ppm), there are no observed adverse effects. From cytotoxicity and mutagenicity assays, it is known that brominated organic compounds are more toxic than chlorinated organic compounds. However, only a limited number of brominated organic compounds have been regulated. (PMID: 17316744 ).
Structure
Data?1588106445
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002500 (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 HMDB0002500 (Bromide)

HMDB0002500
     RDKit          3D
Bromide
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Br  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1  -1
M  END
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3D SDF for HMDB0002500 (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>
HMDB0002500

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0002500 (Bromide)

HMDB0002500
     RDKit          3D
Bromide
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Br  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1  -1
M  END
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PDB for HMDB0002500 (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 HMDB0002500 (Bromide)

COMPND    HMDB0002500
HETATM    1 BR1  UNL     1       0.000   0.000   0.000  1.00  0.00          BR1-
END
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SMILES for HMDB0002500 (Bromide)

[Br-]
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INCHI for HMDB0002500 (Bromide)

InChI=1S/BrH/h1H/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
BR(-)ChEBI
BROMIDE ionChEBI
Bromine anionChEBI
BromidesMeSH
Bromine ionHMDB
Chemical FormulaBr
Average Molecular Weight79.904
Monoisotopic Molecular Weight78.918337647
IUPAC Namebromide
Traditional Namebromide
CAS Registry Number7726-95-6
SMILES
[Br-]
InChI Identifier
InChI=1S/BrH/h1H/p-1
InChI KeyCPELXLSAUQHCOX-UHFFFAOYSA-M
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
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleEnvironmental role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-7.25 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility35 mg/mL at 20 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+110.98630932474
DeepCCS[M-H]-109.26230932474
DeepCCS[M-2H]-144.59230932474
DeepCCS[M+Na]+117.91430932474
AllCCS[M+H]+120.232859911
AllCCS[M+H-H2O]+116.532859911
AllCCS[M+NH4]+123.732859911
AllCCS[M+Na]+124.732859911
AllCCS[M-H]-149.232859911
AllCCS[M+Na-2H]-161.032859911
AllCCS[M+HCOO]-173.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.936 minutes33406817
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid309.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1033.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid487.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid220.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid401.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid263.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid369.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid476.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)706.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid753.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid246.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid836.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid334.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid423.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate750.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA418.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water329.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Bromide[Br-]765.7Standard polar33892256
Bromide[Br-]310.6Standard non polar33892256
Bromide[Br-]181.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)splash10-03di-1900000000-7a2f3d28680a6f34d0e52015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromide 10V, Positive-QTOFsplash10-004i-9000000000-9a9766f03abaa60ab6612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromide 20V, Positive-QTOFsplash10-004i-9000000000-9a9766f03abaa60ab6612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromide 40V, Positive-QTOFsplash10-004i-9000000000-9a9766f03abaa60ab6612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromide 10V, Negative-QTOFsplash10-004i-9000000000-6c7d6016a9d527bae7882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromide 20V, Negative-QTOFsplash10-004i-9000000000-6c7d6016a9d527bae7882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromide 40V, Negative-QTOFsplash10-004i-9000000000-6c7d6016a9d527bae7882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromide 10V, Negative-QTOFsplash10-004i-9000000000-abb69a363cc923ebb9e12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromide 20V, Negative-QTOFsplash10-004i-9000000000-abb69a363cc923ebb9e12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromide 40V, Negative-QTOFsplash10-004i-9000000000-abb69a363cc923ebb9e12021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified43.3 (33.0-67.2) uMAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified50.6 (32.9-73.8) uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified64.3 (42.8-93.2) uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified50.0 +/- 12.0 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified29.0 (18.0-48.0) uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
 details
UrineDetected and Quantified3.03 +/- 1.32 umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
 details
UrineDetected and Quantified5.40 (2.44 - 7.03) umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Baker DH: Iodine toxicity and its amelioration. Exp Biol Med (Maywood). 2004 Jun;229(6):473-8. [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. [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. [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. Epub 2007 Feb 20. [PubMed:17316744 ]

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Glutathione S-transferase Mu 2
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:
GSTM2
Uniprot ID:
P28161
Molecular weight:
25744.395
Reactions
1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromidedetails
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
Enzyme Details
2. Glutathione S-transferase Mu 1
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:
GSTM1
Uniprot ID:
P09488
Molecular weight:
25711.555
Reactions
1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromidedetails
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
Enzyme Details
3. Glutathione S-transferase kappa 1
General function:
Involved in protein disulfide oxidoreductase activity
Specific function:
Significant glutathione conjugating activity is found only with the model substrate, 1-chloro-2,4-dinitrobenzene (CDNB).
Gene Name:
GSTK1
Uniprot ID:
Q9Y2Q3
Molecular weight:
31565.605
Reactions
1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromidedetails
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
Enzyme Details
4. Microsomal glutathione S-transferase 3
General function:
Involved in glutathione transferase activity
Specific function:
Also functions as a glutathione peroxidase.
Gene Name:
MGST3
Uniprot ID:
O14880
Molecular weight:
16516.185
Reactions
1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromidedetails
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
Enzyme Details
5. Glutathione S-transferase Mu 3
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. May govern uptake and detoxification of both endogenous compounds and xenobiotics at the testis and brain blood barriers.
Gene Name:
GSTM3
Uniprot ID:
P21266
Molecular weight:
26559.32
Reactions
1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromidedetails
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
Enzyme Details
6. Glutathione S-transferase A1
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:
GSTA1
Uniprot ID:
P08263
Molecular weight:
25630.785
Reactions
1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromidedetails
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
Enzyme Details
7. Microsomal glutathione S-transferase 1
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Has a wide substrate specificity.
Gene Name:
MGST1
Uniprot ID:
P10620
Molecular weight:
17598.45
Reactions
1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromidedetails
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
Enzyme Details
8. Glutathione S-transferase Mu 4
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Active on 1-chloro-2,4-dinitrobenzene.
Gene Name:
GSTM4
Uniprot ID:
Q03013
Molecular weight:
25561.095
Reactions
1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromidedetails
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
Enzyme Details
9. Glutathione S-transferase Mu 5
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:
GSTM5
Uniprot ID:
P46439
Molecular weight:
25674.455
Reactions
1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromidedetails
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
Enzyme Details
10. Microsomal glutathione S-transferase 2
General function:
Involved in enzyme activator activity
Specific function:
Can catalyze the production of LTC4 from LTA4 and reduced glutathione. Can catalyze the conjugation of 1-chloro-2,4-dinitrobenzene with reduced glutathione.
Gene Name:
MGST2
Uniprot ID:
Q99735
Molecular weight:
16620.4
Reactions
1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromidedetails
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters