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Showing metabocard for Bromine (HMDB0031434)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:09 UTC
Update Date2022-03-07 02:52:58 UTC
HMDB IDHMDB0031434
Secondary Accession Numbers
  • HMDB31434
Metabolite Identification
Common NameBromine
DescriptionBromine, also known as BR2 or brom, 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. Bromine is found, on average, in the highest concentration within a few different foods, such as brazil nuts (Bertholletia excelsa), yellow bell peppers (Capsicum annuum), and red bell peppers (Capsicum annuum) and in a lower concentration in mugworts (Artemisia vulgaris), black walnuts (Juglans nigra), and wild carrots (Daucus carota). Bromine has also been detected, but not quantified in, several different foods, such as broccolis (Brassica oleracea var. italica), pears (Pyrus communis), apples (Malus pumila), bilberries (Vaccinium myrtillus), and common grapes (Vitis vinifera). This could make bromine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Bromine.
Structure
Data?1563862125
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031434 (Bromine)


  Mrv0541 10021418002D          

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
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3D MOL for HMDB0031434 (Bromine)

HMDB0031434
     RDKit          3D
Bromine
  2  1  0  0  0  0  0  0  0  0999 V2000
    1.1950    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  END
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3D SDF for HMDB0031434 (Bromine)


  Mrv0541 10021418002D          

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031434

> <DATABASE_NAME>
hmdb

> <SMILES>
BrBr

> <INCHI_IDENTIFIER>
InChI=1S/Br2/c1-2

> <INCHI_KEY>
GDTBXPJZTBHREO-UHFFFAOYSA-N

> <FORMULA>
Br2

> <MOLECULAR_WEIGHT>
159.808

> <EXACT_MASS>
157.836675294

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.638796030574175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dibromane

> <JCHEM_LOGP>
1.3836957819999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
17.4704

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
Brom

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031434 (Bromine)

HMDB0031434
     RDKit          3D
Bromine
  2  1  0  0  0  0  0  0  0  0999 V2000
    1.1950    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  END
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PDB for HMDB0031434 (Bromine)

HEADER    PROTEIN                                 02-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-OCT-14         0                                  
HETATM    1 Br   UNK     0       0.000   0.000   0.000  0.00  0.00          Br+0
HETATM    2 Br   UNK     0       1.540   0.000   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
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3D PDB for HMDB0031434 (Bromine)

COMPND    HMDB0031434
HETATM    1 BR1  UNL     1       1.195   0.000   0.000  1.00  0.00          BR  
HETATM    2 BR2  UNL     1      -1.195   0.000   0.000  1.00  0.00          BR  
CONECT    1    2
END
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SMILES for HMDB0031434 (Bromine)

BrBr
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INCHI for HMDB0031434 (Bromine)

InChI=1S/Br2/c1-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Br2ChEBI
BromChEBI
Bromine atomHMDB
BromineChEBI
Bromine-79MeSH
Bromine 79MeSH
Chemical FormulaBr2
Average Molecular Weight159.808
Monoisotopic Molecular Weight157.836675294
IUPAC Namedibromane
Traditional NameBrom
CAS Registry NumberNot Available
SMILES
BrBr
InChI Identifier
InChI=1S/Br2/c1-2
InChI KeyGDTBXPJZTBHREO-UHFFFAOYSA-N
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
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.47 m³·mol⁻¹ChemAxon
Polarizability6.64 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]+112.10930932474
DeepCCS[M-H]-110.34530932474
DeepCCS[M-2H]-145.55230932474
DeepCCS[M+Na]+118.89430932474
AllCCS[M+H]+141.632859911
AllCCS[M+H-H2O]+137.532859911
AllCCS[M+NH4]+145.432859911
AllCCS[M+Na]+146.532859911
AllCCS[M-H]-299.132859911
AllCCS[M+Na-2H]-309.332859911
AllCCS[M+HCOO]-320.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.2798 minutes33406817
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid303.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1091.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid504.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid223.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid412.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid267.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid387.7 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 Acid492.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)710.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid797.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid257.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid871.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid349.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid425.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate771.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA453.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water324.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BromineBrBr953.5Standard polar33892256
BromineBrBr519.1Standard non polar33892256
BromineBrBr520.9Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003765
KNApSAcK IDC00001509
Chemspider ID22817
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBromine
METLIN IDNot Available
PubChem Compound24408
PDB IDNot Available
ChEBI ID29224
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. Lam KH, Gambari R, Yuen MC, Kan CW, Chan P, Xu L, Tang W, Chui CH, Cheng GY, Wong RS, Lau FY, Tong CS, Chan AK, Lai PB, Kok SH, Cheng CH, Chan AS, Tang JC: The preparation of 2,6-disubstituted pyridinyl phosphine oxides as novel anti-cancer agents. Bioorg Med Chem Lett. 2009 Apr 15;19(8):2266-9. doi: 10.1016/j.bmcl.2009.02.091. Epub 2009 Feb 27. [PubMed:19321340 ]
  2. Gregoriadis GC, Apostolidis NS, Romanos AN, Paradellis TP: Postoperative changes in serum bromine value. Surg Gynecol Obstet. 1985 Mar;160(3):243-9. [PubMed:3975796 ]
  3. (). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .