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Showing metabocard for Bromobenzene-2,3-dihydrodiol (HMDB0060445)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:21:21 UTC
Update Date2022-03-07 03:17:45 UTC
HMDB IDHMDB0060445
Secondary Accession Numbers
  • HMDB60445
Metabolite Identification
Common NameBromobenzene-2,3-dihydrodiol
DescriptionBromobenzene-2,3-dihydrodiol, also known as 2,3-DHDBB, belongs to the class of organic compounds known as bromohydrins. These are alcohols substituted by a bromine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups. Bromobenzene-2,3-dihydrodiol is an extremely weak basic (essentially neutral) compound (based on its pKa). These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.
Structure
Data?1563866061
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060445 (Bromobenzene-2,3-dihydrodiol)


  Mrv0541 05161318212D          

  9  9  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0060445 (Bromobenzene-2,3-dihydrodiol)

HMDB0060445
     RDKit          3D
Bromobenzene-2,3-dihydrodiol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.7983   -0.9391    1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -0.5710    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -1.5347   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -1.1600   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    0.2347    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    1.1666    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639    3.0218    0.2565 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    0.8678    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    1.5576   -0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   -1.3411    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   -0.7413   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -2.6265   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -1.9497   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    0.5128   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148    1.2246    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    2.2775   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  8 15  1  0
  9 16  1  0
M  END
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3D SDF for HMDB0060445 (Bromobenzene-2,3-dihydrodiol)


  Mrv0541 05161318212D          

  9  9  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060445

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C=CC=C(Br)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H

> <INCHI_KEY>
KLPGXZKAVBGFGF-UHFFFAOYSA-N

> <FORMULA>
C6H7BrO2

> <MOLECULAR_WEIGHT>
191.023

> <EXACT_MASS>
189.962942115

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.338628912714434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-bromocyclohexa-3,5-diene-1,2-diol

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.1952325106666667

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.609737813910897

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.70640760879883

> <JCHEM_PKA_STRONGEST_BASIC>
-3.354882608968107

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
40.096399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C6H7BrO2

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0060445 (Bromobenzene-2,3-dihydrodiol)

HMDB0060445
     RDKit          3D
Bromobenzene-2,3-dihydrodiol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.7983   -0.9391    1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -0.5710    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -1.5347   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -1.1600   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    0.2347    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    1.1666    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639    3.0218    0.2565 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    0.8678    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    1.5576   -0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   -1.3411    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   -0.7413   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -2.6265   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -1.9497   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    0.5128   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148    1.2246    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    2.2775   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  8 15  1  0
  9 16  1  0
M  END
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PDB for HMDB0060445 (Bromobenzene-2,3-dihydrodiol)

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0       1.334   3.850   0.000  0.00  0.00          Br+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6    7                                                  
CONECT    5    3    6    8                                                  
CONECT    6    4    5    9                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0060445 (Bromobenzene-2,3-dihydrodiol)

COMPND    HMDB0060445
HETATM    1  O1  UNL     1      -1.798  -0.939   1.099  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.948  -0.571   0.027  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.157  -1.535  -0.092  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.412  -1.160  -0.102  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.771   0.235   0.005  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.851   1.167   0.116  1.00  0.00           C  
HETATM    7 BR1  UNL     1       1.364   3.022   0.257  1.00  0.00          BR  
HETATM    8  C6  UNL     1      -0.597   0.868   0.145  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.247   1.558  -0.892  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.630  -1.341   0.787  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.562  -0.741  -0.915  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.087  -2.626  -0.177  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.166  -1.950  -0.195  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.816   0.513  -0.007  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.015   1.225   1.145  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.652   2.277  -1.199  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3    8   11
CONECT    3    4    4   12
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7    8
CONECT    8    9   15
CONECT    9   16
END
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SMILES for HMDB0060445 (Bromobenzene-2,3-dihydrodiol)

OC1C=CC=C(Br)C1O
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INCHI for HMDB0060445 (Bromobenzene-2,3-dihydrodiol)

InChI=1S/C6H7BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Bromo-3,5-cyclohexadiene-1,2-diolKegg
2,3-DHDBBHMDB
Bromobenzene 2,3-dihydrodiolHMDB
Chemical FormulaC6H7BrO2
Average Molecular Weight191.023
Monoisotopic Molecular Weight189.962942115
IUPAC Name3-bromocyclohexa-3,5-diene-1,2-diol
Traditional NameC6H7BrO2
CAS Registry NumberNot Available
SMILES
OC1C=CC=C(Br)C1O
InChI Identifier
InChI=1S/C6H7BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H
InChI KeyKLPGXZKAVBGFGF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bromohydrins. These are alcohols substituted by a bromine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassHalohydrins
Sub ClassBromohydrins
Direct ParentBromohydrins
Alternative Parents
Substituents
  • Secondary alcohol
  • Bromohydrin
  • 1,2-diol
  • Bromoalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl bromide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organobromide
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot 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
Water Solubility26.1 g/LALOGPS
logP0.87ALOGPS
logP0.2ChemAxon
logS-0.86ALOGPS
pKa (Strongest Acidic)12.71ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.1 m³·mol⁻¹ChemAxon
Polarizability14.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+131.6630932474
DeepCCS[M-H]-129.4530932474
DeepCCS[M-2H]-165.53530932474
DeepCCS[M+Na]+140.40530932474
AllCCS[M+H]+141.432859911
AllCCS[M+H-H2O]+137.132859911
AllCCS[M+NH4]+145.532859911
AllCCS[M+Na]+146.732859911
AllCCS[M-H]-132.832859911
AllCCS[M+Na-2H]-135.132859911
AllCCS[M+HCOO]-137.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.3.33 minutes32390414
Predicted by Siyang on May 30, 202210.1418 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.7 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1210.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid356.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid72.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid226.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid76.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid295.9 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 Acid317.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)187.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid772.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid202.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid886.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid253.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid281.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate541.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA296.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water100.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Bromobenzene-2,3-dihydrodiolOC1C=CC=C(Br)C1O2378.4Standard polar33892256
Bromobenzene-2,3-dihydrodiolOC1C=CC=C(Br)C1O1292.8Standard non polar33892256
Bromobenzene-2,3-dihydrodiolOC1C=CC=C(Br)C1O1367.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Bromobenzene-2,3-dihydrodiol,1TMS,isomer #1C[Si](C)(C)OC1C=CC=C(Br)C1O1523.0Semi standard non polar33892256
Bromobenzene-2,3-dihydrodiol,1TMS,isomer #2C[Si](C)(C)OC1C(Br)=CC=CC1O1524.6Semi standard non polar33892256
Bromobenzene-2,3-dihydrodiol,2TMS,isomer #1C[Si](C)(C)OC1C=CC=C(Br)C1O[Si](C)(C)C1592.1Semi standard non polar33892256
Bromobenzene-2,3-dihydrodiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C=CC=C(Br)C1O1771.2Semi standard non polar33892256
Bromobenzene-2,3-dihydrodiol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(Br)=CC=CC1O1756.3Semi standard non polar33892256
Bromobenzene-2,3-dihydrodiol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C=CC=C(Br)C1O[Si](C)(C)C(C)(C)C2011.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Bromobenzene-2,3-dihydrodiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a73-9600000000-f1b54cb019d0d12f68bd2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bromobenzene-2,3-dihydrodiol GC-MS (2 TMS) - 70eV, Positivesplash10-00fu-9551000000-51e1ec3b5f4a72adfc002017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bromobenzene-2,3-dihydrodiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromobenzene-2,3-dihydrodiol 10V, Positive-QTOFsplash10-0006-0900000000-11f2777f8120ae96717c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromobenzene-2,3-dihydrodiol 20V, Positive-QTOFsplash10-01ox-0900000000-7cdab808c0ef27d7f4242017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromobenzene-2,3-dihydrodiol 40V, Positive-QTOFsplash10-0ky3-9800000000-755d8597b40bd3ef6f3e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromobenzene-2,3-dihydrodiol 10V, Negative-QTOFsplash10-000i-0900000000-1a18edf0b84a6e2271092017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromobenzene-2,3-dihydrodiol 20V, Negative-QTOFsplash10-000i-0900000000-0d9abc5da15a0331e1fd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromobenzene-2,3-dihydrodiol 40V, Negative-QTOFsplash10-0a4i-8900000000-a0ae2c1c3cbda2dc59e92017-10-06Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14842
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound134067
PDB IDNot Available
ChEBI ID34586
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details
1. Epoxide hydrolase 1
General function:
Involved in catalytic activity
Specific function:
Biotransformation enzyme that catalyzes the hydrolysis of arene and aliphatic epoxides to less reactive and more water soluble dihydrodiols by the trans addition of water.
Gene Name:
EPHX1
Uniprot ID:
P07099
Molecular weight:
52948.48
Reactions
Bromobenzene-2,3-oxide + Water → Bromobenzene-2,3-dihydrodioldetails