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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-04-12 16:30:20 UTC

Update Date

2021-09-14 15:20:06 UTC

HMDB ID

HMDB0005874

Secondary Accession Numbers

HMDB05874

Metabolite Identification

Common Name

3-Bromotyrosine

Description

3-Bromotyrosine(BY) is generated from the halogenation of tyrosine residues in plasma proteins via the enzyme Eosinophil peroxidase. The presence of free bromotyrosine in blood or urine is the result of enzymatic degradation of these brominated proteins. A significantly higher concentration of BY was observed in the urine from asthmatic patients than in that from healthy control subjects (PMID: 15196282 ). Bromotyrosine may be useful for monitoring the activation of eosinophils in asthmatic patients.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652303102016452D          

 14 14  0  0  0  0            999 V2000
   13.4871   -8.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4871   -9.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7726   -8.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7726  -10.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0581   -8.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0581   -9.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3436  -10.1187    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.7726  -10.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7726   -7.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4870   -7.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4870   -6.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2015   -5.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7725   -5.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2015   -7.6437    0.0000 N   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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005874

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CC=C(O)C(Br)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)

> <INCHI_KEY>
HGWOSUKIFQMEIF-UHFFFAOYSA-N

> <FORMULA>
C9H10BrNO3

> <MOLECULAR_WEIGHT>
260.085

> <EXACT_MASS>
258.984405838

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.51177020815421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-0.7201337661151583

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.099376351496826

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9920207480025627

> <JCHEM_PKA_STRONGEST_BASIC>
9.47992185788903

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
54.720000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      25.176 -16.578   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.176 -18.118   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.842 -15.808   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.842 -18.888   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.508 -16.578   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.508 -18.118   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0      21.175 -18.888   0.000  0.00  0.00          Br+0
HETATM    8  O   UNK     0      23.842 -20.428   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      23.842 -14.268   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.176 -13.498   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.176 -11.958   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      26.509 -11.188   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      23.842 -11.188   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      26.509 -14.268   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5    9                                                  
CONECT    4    2    6    8                                                  
CONECT    5    3    6                                                       
CONECT    6    4    5    7                                                  
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Bromo-DL-tyrosine	MeSH
3-Bromo-tyr	MeSH
3-bromo-Tyrosine	HMDB
Bromotyrosine	HMDB
3-Bromotyrosine	KEGG

Chemical Formula

C₉H₁₀BrNO₃

Average Molecular Weight

260.085

Monoisotopic Molecular Weight

258.984405838

IUPAC Name

2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid

Traditional Name

2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid

CAS Registry Number

54788-30-6

SMILES

NC(CC1=CC=C(O)C(Br)=C1)C(O)=O

InChI Identifier

InChI=1S/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)

InChI Key

HGWOSUKIFQMEIF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
2-bromophenol
2-halophenol
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Phenol
Bromobenzene
Aralkylamine
Aryl halide
Aryl bromide
Benzenoid
Monocyclic benzene moiety
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organohalogen compound
Primary aliphatic amine
Organobromide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:80911 )

Ontology

Not Available

Endogenous (HMDB: HMDB0005874)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.6 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-0.72	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.99	ChemAxon
pKa (Strongest Basic)	9.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.72 m³·mol⁻¹	ChemAxon
Polarizability	21.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	139.188	30932474
DeepCCS	[M-H]-	135.989	30932474
DeepCCS	[M-2H]-	172.75	30932474
DeepCCS	[M+Na]+	148.288	30932474
AllCCS	[M+H]+	153.8	32859911
AllCCS	[M+H-H2O]+	150.1	32859911
AllCCS	[M+NH4]+	157.3	32859911
AllCCS	[M+Na]+	158.3	32859911
AllCCS	[M-H]-	147.8	32859911
AllCCS	[M+Na-2H]-	148.8	32859911
AllCCS	[M+HCOO]-	149.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Bromotyrosine	NC(CC1=CC=C(O)C(Br)=C1)C(O)=O	3151.6	Standard polar	33892256
3-Bromotyrosine	NC(CC1=CC=C(O)C(Br)=C1)C(O)=O	2095.3	Standard non polar	33892256
3-Bromotyrosine	NC(CC1=CC=C(O)C(Br)=C1)C(O)=O	2249.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Bromotyrosine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1Br	2134.5	Semi standard non polar	33892256
3-Bromotyrosine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(Br)=C1	2057.4	Semi standard non polar	33892256
3-Bromotyrosine,1TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O)C(Br)=C1)C(=O)O	2155.9	Semi standard non polar	33892256
3-Bromotyrosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(Br)=C1	2089.5	Semi standard non polar	33892256
3-Bromotyrosine,2TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(Br)=C1)C(=O)O	2141.2	Semi standard non polar	33892256
3-Bromotyrosine,2TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O)C(Br)=C1)C(=O)O[Si](C)(C)C	2071.1	Semi standard non polar	33892256
3-Bromotyrosine,2TMS,isomer #4	C[Si](C)(C)N(C(CC1=CC=C(O)C(Br)=C1)C(=O)O)[Si](C)(C)C	2276.0	Semi standard non polar	33892256
3-Bromotyrosine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(Br)=C1)C(=O)O[Si](C)(C)C	2104.3	Semi standard non polar	33892256
3-Bromotyrosine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(Br)=C1)C(=O)O[Si](C)(C)C	2131.4	Standard non polar	33892256
3-Bromotyrosine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(Br)=C1)C(=O)O[Si](C)(C)C	2272.6	Standard polar	33892256
3-Bromotyrosine,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1Br	2306.5	Semi standard non polar	33892256
3-Bromotyrosine,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1Br	2199.8	Standard non polar	33892256
3-Bromotyrosine,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1Br	2447.6	Standard polar	33892256
3-Bromotyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(Br)=C1)N([Si](C)(C)C)[Si](C)(C)C	2217.2	Semi standard non polar	33892256
3-Bromotyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(Br)=C1)N([Si](C)(C)C)[Si](C)(C)C	2169.3	Standard non polar	33892256
3-Bromotyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(Br)=C1)N([Si](C)(C)C)[Si](C)(C)C	2425.5	Standard polar	33892256
3-Bromotyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(Br)=C1)N([Si](C)(C)C)[Si](C)(C)C	2323.1	Semi standard non polar	33892256
3-Bromotyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(Br)=C1)N([Si](C)(C)C)[Si](C)(C)C	2252.4	Standard non polar	33892256
3-Bromotyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(Br)=C1)N([Si](C)(C)C)[Si](C)(C)C	2225.5	Standard polar	33892256
3-Bromotyrosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1Br	2391.7	Semi standard non polar	33892256
3-Bromotyrosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(Br)=C1	2330.7	Semi standard non polar	33892256
3-Bromotyrosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(Br)=C1)C(=O)O	2418.2	Semi standard non polar	33892256
3-Bromotyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(Br)=C1	2635.2	Semi standard non polar	33892256
3-Bromotyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(Br)=C1)C(=O)O	2678.2	Semi standard non polar	33892256
3-Bromotyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(Br)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2561.3	Semi standard non polar	33892256
3-Bromotyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(O)C(Br)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2711.9	Semi standard non polar	33892256
3-Bromotyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(Br)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2863.1	Semi standard non polar	33892256
3-Bromotyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(Br)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2710.0	Standard non polar	33892256
3-Bromotyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(Br)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2649.5	Standard polar	33892256
3-Bromotyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1Br	3015.2	Semi standard non polar	33892256
3-Bromotyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1Br	2750.0	Standard non polar	33892256
3-Bromotyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1Br	2728.6	Standard polar	33892256
3-Bromotyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(Br)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2886.7	Semi standard non polar	33892256
3-Bromotyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(Br)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2780.6	Standard non polar	33892256
3-Bromotyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(Br)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2696.0	Standard polar	33892256
3-Bromotyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(Br)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3222.9	Semi standard non polar	33892256
3-Bromotyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(Br)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2933.3	Standard non polar	33892256
3-Bromotyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(Br)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2656.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Bromotyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-7950000000-90477459776ef78e016c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Bromotyrosine GC-MS (2 TMS) - 70eV, Positive	splash10-000i-7192000000-4db2f995c979f5e8dc5b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Bromotyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Bromotyrosine 10V, Positive-QTOF	splash10-08fu-0190000000-09f7228b1b38718c469e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Bromotyrosine 20V, Positive-QTOF	splash10-03di-0690000000-b5820783ee8b9a4da08d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Bromotyrosine 40V, Positive-QTOF	splash10-0kai-1900000000-a37bf7cc9fad6990a82c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Bromotyrosine 10V, Negative-QTOF	splash10-0a4i-0090000000-8979862cf5482b3b717e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Bromotyrosine 20V, Negative-QTOF	splash10-0a4r-1290000000-36c22d910365b774ed54	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Bromotyrosine 40V, Negative-QTOF	splash10-00di-9620000000-1240e96d89e8523fefc4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Bromotyrosine 10V, Positive-QTOF	splash10-03di-0090000000-c65d0fe7e926dbe614b1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Bromotyrosine 20V, Positive-QTOF	splash10-03di-0490000000-b15e78d4e91b2476869e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Bromotyrosine 40V, Positive-QTOF	splash10-001i-2900000000-cc7c728c71ac1f2d511b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Bromotyrosine 10V, Negative-QTOF	splash10-0a4i-2090000000-0e7a223ad655d7ccb757	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Bromotyrosine 20V, Negative-QTOF	splash10-00ba-9720000000-af58a14ec5398ec9b211	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Bromotyrosine 40V, Negative-QTOF	splash10-00b9-9100000000-042c6fafc59f7fbd82b4	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023784

KNApSAcK ID

Not Available

Chemspider ID

131083

KEGG Compound ID

C17079

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

148708

PDB ID

Not Available

ChEBI ID

80911

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Mita H, Higashi N, Taniguchi M, Higashi A, Kawagishi Y, Akiyama K: Urinary 3-bromotyrosine and 3-chlorotyrosine concentrations in asthmatic patients: lack of increase in 3-bromotyrosine concentration in urine and plasma proteins in aspirin-induced asthma after intravenous aspirin challenge. Clin Exp Allergy. 2004 Jun;34(6):931-8. [PubMed:15196282 ]

Showing metabocard for 3-Bromotyrosine (HMDB0005874)

MOL for HMDB0005874 (3-Bromotyrosine)

3D MOL for HMDB0005874 (3-Bromotyrosine)

3D SDF for HMDB0005874 (3-Bromotyrosine)

3D-SDF for HMDB0005874 (3-Bromotyrosine)

PDB for HMDB0005874 (3-Bromotyrosine)

3D PDB for HMDB0005874 (3-Bromotyrosine)

SMILES for HMDB0005874 (3-Bromotyrosine)

INCHI for HMDB0005874 (3-Bromotyrosine)

Structure for HMDB0005874 (3-Bromotyrosine)

3D Structure for HMDB0005874 (3-Bromotyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra