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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:10:45 UTC

Update Date

2021-09-26 23:01:31 UTC

HMDB ID

HMDB0250197

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Chloro-5-hydroxyphenylglycine

Description

2-Chloro-5-hydroxyphenylglycine, also known as CHPG CPD, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a significant number of articles have been published on 2-Chloro-5-hydroxyphenylglycine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chloro-5-hydroxyphenylglycine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Chloro-5-hydroxyphenylglycine 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

  Mrv1652309112109112D          

 13 13  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 O   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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250197

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8ClNO3/c9-6-2-1-4(11)3-5(6)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)

> <INCHI_KEY>
UNIDAFCQFPGYJJ-UHFFFAOYSA-N

> <FORMULA>
C8H8ClNO3

> <MOLECULAR_WEIGHT>
201.61

> <EXACT_MASS>
201.0192708

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.18919631714227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-(2-chloro-5-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-1.1722950913708587

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.941773141683175

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.279318661543054

> <JCHEM_PKA_STRONGEST_BASIC>
7.939571501766355

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
47.147

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amino(2-chloro-5-hydroxyphenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   13 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8                                                            
CONECT   13    3                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CHPG CPD	HMDB
2-Chloro-5-hydroxyphenylglycine	MeSH

Chemical Formula

C₈H₈ClNO₃

Average Molecular Weight

201.61

Monoisotopic Molecular Weight

201.0192708

IUPAC Name

2-amino-2-(2-chloro-5-hydroxyphenyl)acetic acid

Traditional Name

amino(2-chloro-5-hydroxyphenyl)acetic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H8ClNO3/c9-6-2-1-4(11)3-5(6)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)

InChI Key

UNIDAFCQFPGYJJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
4-chlorophenol
4-halophenol
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Chlorobenzene
Phenol
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organohalogen compound
Organochloride
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	-1.8	ALOGPS
logP	-1.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.28	ChemAxon
pKa (Strongest Basic)	7.94	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	2	ChemAxon
Refractivity	47.15 m³·mol⁻¹	ChemAxon
Polarizability	18.19 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]+	139.481	30932474
DeepCCS	[M-H]-	136.878	30932474
DeepCCS	[M-2H]-	172.639	30932474
DeepCCS	[M+Na]+	147.615	30932474
AllCCS	[M+H]+	142.5	32859911
AllCCS	[M+H-H2O]+	138.4	32859911
AllCCS	[M+NH4]+	146.3	32859911
AllCCS	[M+Na]+	147.4	32859911
AllCCS	[M-H]-	136.9	32859911
AllCCS	[M+Na-2H]-	137.7	32859911
AllCCS	[M+HCOO]-	138.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Chloro-5-hydroxyphenylglycine	NC(C(O)=O)C1=C(Cl)C=CC(O)=C1	3050.7	Standard polar	33892256
2-Chloro-5-hydroxyphenylglycine	NC(C(O)=O)C1=C(Cl)C=CC(O)=C1	1938.2	Standard non polar	33892256
2-Chloro-5-hydroxyphenylglycine	NC(C(O)=O)C1=C(Cl)C=CC(O)=C1	2152.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Chloro-5-hydroxyphenylglycine,3TMS,isomer #1	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC=C1Cl	1911.0	Semi standard non polar	33892256
2-Chloro-5-hydroxyphenylglycine,3TMS,isomer #1	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC=C1Cl	1928.0	Standard non polar	33892256
2-Chloro-5-hydroxyphenylglycine,3TMS,isomer #1	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC=C1Cl	2120.3	Standard polar	33892256
2-Chloro-5-hydroxyphenylglycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(C1=CC(O)=CC=C1Cl)N([Si](C)(C)C)[Si](C)(C)C	1964.6	Semi standard non polar	33892256
2-Chloro-5-hydroxyphenylglycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(C1=CC(O)=CC=C1Cl)N([Si](C)(C)C)[Si](C)(C)C	2030.5	Standard non polar	33892256
2-Chloro-5-hydroxyphenylglycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(C1=CC(O)=CC=C1Cl)N([Si](C)(C)C)[Si](C)(C)C	2215.3	Standard polar	33892256
2-Chloro-5-hydroxyphenylglycine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(Cl)C(C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1	2045.4	Semi standard non polar	33892256
2-Chloro-5-hydroxyphenylglycine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(Cl)C(C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1	1998.2	Standard non polar	33892256
2-Chloro-5-hydroxyphenylglycine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(Cl)C(C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1	2261.6	Standard polar	33892256
2-Chloro-5-hydroxyphenylglycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(C1=CC(O[Si](C)(C)C)=CC=C1Cl)N([Si](C)(C)C)[Si](C)(C)C	2059.8	Semi standard non polar	33892256
2-Chloro-5-hydroxyphenylglycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(C1=CC(O[Si](C)(C)C)=CC=C1Cl)N([Si](C)(C)C)[Si](C)(C)C	2072.9	Standard non polar	33892256
2-Chloro-5-hydroxyphenylglycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(C1=CC(O[Si](C)(C)C)=CC=C1Cl)N([Si](C)(C)C)[Si](C)(C)C	2081.1	Standard polar	33892256
2-Chloro-5-hydroxyphenylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1Cl	2607.4	Semi standard non polar	33892256
2-Chloro-5-hydroxyphenylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1Cl	2558.2	Standard non polar	33892256
2-Chloro-5-hydroxyphenylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1Cl	2500.7	Standard polar	33892256
2-Chloro-5-hydroxyphenylglycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC(O)=CC=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2646.2	Semi standard non polar	33892256
2-Chloro-5-hydroxyphenylglycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC(O)=CC=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2635.1	Standard non polar	33892256
2-Chloro-5-hydroxyphenylglycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC(O)=CC=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2513.9	Standard polar	33892256
2-Chloro-5-hydroxyphenylglycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(Cl)C(C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2718.3	Semi standard non polar	33892256
2-Chloro-5-hydroxyphenylglycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(Cl)C(C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2602.0	Standard non polar	33892256
2-Chloro-5-hydroxyphenylglycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(Cl)C(C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2549.7	Standard polar	33892256
2-Chloro-5-hydroxyphenylglycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2924.9	Semi standard non polar	33892256
2-Chloro-5-hydroxyphenylglycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2834.9	Standard non polar	33892256
2-Chloro-5-hydroxyphenylglycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2522.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-5-hydroxyphenylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2900000000-d378c965f4a7a265b826	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-5-hydroxyphenylglycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-5-hydroxyphenylglycine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-5-hydroxyphenylglycine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-5-hydroxyphenylglycine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-5-hydroxyphenylglycine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-5-hydroxyphenylglycine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-5-hydroxyphenylglycine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-5-hydroxyphenylglycine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-5-hydroxyphenylglycine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-5-hydroxyphenylglycine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-5-hydroxyphenylglycine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-5-hydroxyphenylglycine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-5-hydroxyphenylglycine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-5-hydroxyphenylglycine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-5-hydroxyphenylglycine 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 - 2-Chloro-5-hydroxyphenylglycine 10V, Positive-QTOF	splash10-0zgi-0960000000-d56512a0d36e817541ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-5-hydroxyphenylglycine 20V, Positive-QTOF	splash10-0a4i-0900000000-242edd2683f839d6feef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-5-hydroxyphenylglycine 40V, Positive-QTOF	splash10-056r-4900000000-21f565efbd4d41dda612	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-5-hydroxyphenylglycine 10V, Negative-QTOF	splash10-0udi-1290000000-c025404000029eb28d51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-5-hydroxyphenylglycine 20V, Negative-QTOF	splash10-001i-9010000000-cc222b3898aa74a8bbdc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-5-hydroxyphenylglycine 40V, Negative-QTOF	splash10-001i-9000000000-01b094f0e6ded77eb729	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

C00015020

Chemspider ID

2879711

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Chlorohydroxyphenylglycine

METLIN ID

Not Available

PubChem Compound

3645780

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 2-Chloro-5-hydroxyphenylglycine (HMDB0250197)

MOL for HMDB0250197 (2-Chloro-5-hydroxyphenylglycine)

3D MOL for HMDB0250197 (2-Chloro-5-hydroxyphenylglycine)

3D SDF for HMDB0250197 (2-Chloro-5-hydroxyphenylglycine)

3D-SDF for HMDB0250197 (2-Chloro-5-hydroxyphenylglycine)

PDB for HMDB0250197 (2-Chloro-5-hydroxyphenylglycine)

3D PDB for HMDB0250197 (2-Chloro-5-hydroxyphenylglycine)

SMILES for HMDB0250197 (2-Chloro-5-hydroxyphenylglycine)

INCHI for HMDB0250197 (2-Chloro-5-hydroxyphenylglycine)

Structure for HMDB0250197 (2-Chloro-5-hydroxyphenylglycine)

3D Structure for HMDB0250197 (2-Chloro-5-hydroxyphenylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra