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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:49:41 UTC

Update Date

2021-09-26 22:52:36 UTC

HMDB ID

HMDB0244684

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,5-Dichloro-L-tyrosine

Description

3,5-Dichloro-L-tyrosine 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. Based on a literature review very few articles have been published on 3,5-Dichloro-L-tyrosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,5-dichloro-l-tyrosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,5-Dichloro-L-tyrosine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309102123492D          

 15 15  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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
    0.0000   -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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  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
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244684

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)

> <INCHI_KEY>
MPHURJQUHZHALJ-UHFFFAOYSA-N

> <FORMULA>
C9H9Cl2NO3

> <MOLECULAR_WEIGHT>
250.08

> <EXACT_MASS>
248.9959486

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
22.608407078655137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.28251878184117524

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.447918548345134

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2692100499331866

> <JCHEM_PKA_STRONGEST_BASIC>
9.43776528451763

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
56.7068

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyrosine, 3,5-dichloro-

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   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       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    2   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-3-(3,5-dichloro-4-hydroxyphenyl)propanoate	HMDB

Chemical Formula

C₉H₉Cl₂NO₃

Average Molecular Weight

250.08

Monoisotopic Molecular Weight

248.9959486

IUPAC Name

2-amino-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid

Traditional Name

tyrosine, 3,5-dichloro-

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)

InChI Key

MPHURJQUHZHALJ-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-chlorophenol
2-halophenol
1,3-dichlorobenzene
Halobenzene
Phenol
Chlorobenzene
Aralkylamine
Aryl halide
Monocyclic benzene moiety
Aryl chloride
Benzenoid
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Primary aliphatic amine
Organochloride
Organonitrogen compound
Organooxygen compound
Primary amine
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	-0.55	ALOGPS
logP	-0.28	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	1.27	ChemAxon
pKa (Strongest Basic)	9.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.71 m³·mol⁻¹	ChemAxon
Polarizability	22.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	145.606	30932474
DeepCCS	[M-H]-	143.248	30932474
DeepCCS	[M-2H]-	178.093	30932474
DeepCCS	[M+Na]+	153.697	30932474
AllCCS	[M+H]+	151.0	32859911
AllCCS	[M+H-H2O]+	147.5	32859911
AllCCS	[M+NH4]+	154.2	32859911
AllCCS	[M+Na]+	155.2	32859911
AllCCS	[M-H]-	147.2	32859911
AllCCS	[M+Na-2H]-	147.8	32859911
AllCCS	[M+HCOO]-	148.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,5-Dichloro-L-tyrosine	NC(CC1=CC(Cl)=C(O)C(Cl)=C1)C(O)=O	3349.7	Standard polar	33892256
3,5-Dichloro-L-tyrosine	NC(CC1=CC(Cl)=C(O)C(Cl)=C1)C(O)=O	2128.6	Standard non polar	33892256
3,5-Dichloro-L-tyrosine	NC(CC1=CC(Cl)=C(O)C(Cl)=C1)C(O)=O	2078.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,5-Dichloro-L-tyrosine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC(Cl)=C(O[Si](C)(C)C)C(Cl)=C1)C(=O)O[Si](C)(C)C	2166.5	Semi standard non polar	33892256
3,5-Dichloro-L-tyrosine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC(Cl)=C(O[Si](C)(C)C)C(Cl)=C1)C(=O)O[Si](C)(C)C	2182.5	Standard non polar	33892256
3,5-Dichloro-L-tyrosine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC(Cl)=C(O[Si](C)(C)C)C(Cl)=C1)C(=O)O[Si](C)(C)C	2295.6	Standard polar	33892256
3,5-Dichloro-L-tyrosine,3TMS,isomer #2	C[Si](C)(C)OC1=C(Cl)C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	2355.3	Semi standard non polar	33892256
3,5-Dichloro-L-tyrosine,3TMS,isomer #2	C[Si](C)(C)OC1=C(Cl)C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	2254.7	Standard non polar	33892256
3,5-Dichloro-L-tyrosine,3TMS,isomer #2	C[Si](C)(C)OC1=C(Cl)C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	2489.1	Standard polar	33892256
3,5-Dichloro-L-tyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC(Cl)=C(O)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	2281.3	Semi standard non polar	33892256
3,5-Dichloro-L-tyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC(Cl)=C(O)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	2250.5	Standard non polar	33892256
3,5-Dichloro-L-tyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC(Cl)=C(O)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	2428.3	Standard polar	33892256
3,5-Dichloro-L-tyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC(Cl)=C(O[Si](C)(C)C)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	2364.4	Semi standard non polar	33892256
3,5-Dichloro-L-tyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC(Cl)=C(O[Si](C)(C)C)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	2321.5	Standard non polar	33892256
3,5-Dichloro-L-tyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC(Cl)=C(O[Si](C)(C)C)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	2254.9	Standard polar	33892256
3,5-Dichloro-L-tyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC(Cl)=C(O[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2965.7	Semi standard non polar	33892256
3,5-Dichloro-L-tyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC(Cl)=C(O[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2797.7	Standard non polar	33892256
3,5-Dichloro-L-tyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC(Cl)=C(O[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2666.4	Standard polar	33892256
3,5-Dichloro-L-tyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(Cl)C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1Cl	3078.2	Semi standard non polar	33892256
3,5-Dichloro-L-tyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(Cl)C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1Cl	2844.9	Standard non polar	33892256
3,5-Dichloro-L-tyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(Cl)C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1Cl	2749.5	Standard polar	33892256
3,5-Dichloro-L-tyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(Cl)=C(O)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2967.6	Semi standard non polar	33892256
3,5-Dichloro-L-tyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(Cl)=C(O)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2863.7	Standard non polar	33892256
3,5-Dichloro-L-tyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(Cl)=C(O)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2682.4	Standard polar	33892256
3,5-Dichloro-L-tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(Cl)=C(O[Si](C)(C)C(C)(C)C)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3317.9	Semi standard non polar	33892256
3,5-Dichloro-L-tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(Cl)=C(O[Si](C)(C)C(C)(C)C)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3061.6	Standard non polar	33892256
3,5-Dichloro-L-tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(Cl)=C(O[Si](C)(C)C(C)(C)C)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2689.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dichloro-L-tyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-9770000000-423636c1429edd066458	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dichloro-L-tyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dichloro-L-tyrosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dichloro-L-tyrosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dichloro-L-tyrosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dichloro-L-tyrosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dichloro-L-tyrosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dichloro-L-tyrosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dichloro-L-tyrosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dichloro-L-tyrosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dichloro-L-tyrosine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dichloro-L-tyrosine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dichloro-L-tyrosine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dichloro-L-tyrosine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dichloro-L-tyrosine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dichloro-L-tyrosine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	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 - 3,5-Dichloro-L-tyrosine 10V, Positive-QTOF	splash10-0udi-0090000000-3223b4ce7071d9141baf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dichloro-L-tyrosine 20V, Positive-QTOF	splash10-0udi-0290000000-f784dd90cdb786af048e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dichloro-L-tyrosine 40V, Positive-QTOF	splash10-0udi-0950000000-f9d3eef5257ad336cda9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dichloro-L-tyrosine 10V, Negative-QTOF	splash10-0002-1090000000-2be1f44c1ed1f9b4d284	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dichloro-L-tyrosine 20V, Negative-QTOF	splash10-001j-9150000000-26d922c2bf0ae51698fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dichloro-L-tyrosine 40V, Negative-QTOF	splash10-001i-9000000000-c2fa753da65a4bac80a1	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

272856

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

308648

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3,5-Dichloro-L-tyrosine (HMDB0244684)

MOL for HMDB0244684 (3,5-Dichloro-L-tyrosine)

3D MOL for HMDB0244684 (3,5-Dichloro-L-tyrosine)

3D SDF for HMDB0244684 (3,5-Dichloro-L-tyrosine)

3D-SDF for HMDB0244684 (3,5-Dichloro-L-tyrosine)

PDB for HMDB0244684 (3,5-Dichloro-L-tyrosine)

3D PDB for HMDB0244684 (3,5-Dichloro-L-tyrosine)

SMILES for HMDB0244684 (3,5-Dichloro-L-tyrosine)

INCHI for HMDB0244684 (3,5-Dichloro-L-tyrosine)

Structure for HMDB0244684 (3,5-Dichloro-L-tyrosine)

3D Structure for HMDB0244684 (3,5-Dichloro-L-tyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra