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Showing metabocard for 4-Hydroxyphenylglycine (HMDB0244973)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:05:26 UTC
Update Date2021-09-26 22:53:06 UTC
HMDB IDHMDB0244973
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Hydroxyphenylglycine
Description4-Hydroxyphenylglycine, also known as PHPG or oxfenicine, 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). 4-Hydroxyphenylglycine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 4-Hydroxyphenylglycine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-hydroxyphenylglycine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244973 (4-Hydroxyphenylglycine)


  Mrv1533004201500402D          

 12 12  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   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    1.2375    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
    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
    0.7145   -1.2375    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
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3D MOL for HMDB0244973 (4-Hydroxyphenylglycine)

HMDB0244973
     RDKit          3D
4-Hydroxyphenylglycine
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.0578    0.9795    0.9845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   -0.3695    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -1.0832   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -2.2760   -0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867   -0.4440   -0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108   -0.1602    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    0.7679    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    0.9998    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    0.3764   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853    0.6598   -0.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -0.5319   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -0.8091   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    1.5746    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.3147    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.8874    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184   -0.7265   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964    1.2962    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    1.7293    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679    0.1445   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798   -1.0387   -1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -1.5164   -1.2985 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
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
M  END
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3D SDF for HMDB0244973 (4-Hydroxyphenylglycine)


  Mrv1533004201500402D          

 12 12  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   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    1.2375    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
    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
    0.7145   -1.2375    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244973

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)

> <INCHI_KEY>
LJCWONGJFPCTTL-UHFFFAOYSA-N

> <FORMULA>
C8H9NO3

> <MOLECULAR_WEIGHT>
167.164

> <EXACT_MASS>
167.058243154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.178825341830112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-(4-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-1.7765108551703703

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.552728375989512

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.739817834330522

> <JCHEM_PKA_STRONGEST_BASIC>
8.570924470080937

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
42.342200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyphenylglycine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244973 (4-Hydroxyphenylglycine)

HMDB0244973
     RDKit          3D
4-Hydroxyphenylglycine
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.0578    0.9795    0.9845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   -0.3695    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -1.0832   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -2.2760   -0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867   -0.4440   -0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108   -0.1602    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    0.7679    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    0.9998    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    0.3764   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853    0.6598   -0.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -0.5319   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -0.8091   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    1.5746    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.3147    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.8874    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184   -0.7265   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964    1.2962    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    1.7293    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679    0.1445   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798   -1.0387   -1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -1.5164   -1.2985 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
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
M  END
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PDB for HMDB0244973 (4-Hydroxyphenylglycine)

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0244973 (4-Hydroxyphenylglycine)

COMPND    HMDB0246152
HETATM    1  N1  UNL     1      -2.085  -1.442  -0.646  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.647  -0.043  -0.500  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.501   0.602   0.499  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.397  -0.031   1.115  1.00  0.00           O  
HETATM    5  O2  UNL     1      -2.335   1.933   0.783  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.208  -0.000  -0.223  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.593  -0.817  -1.025  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.961  -0.888  -0.886  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.566  -0.113   0.092  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.952  -0.197   0.219  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.799   0.695   0.889  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.425   0.741   0.722  1.00  0.00           C  
HETATM   13  H1  UNL     1      -1.269  -2.073  -0.482  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.889  -1.637  -0.030  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.791   0.396  -1.530  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.556   2.696   0.136  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.154  -1.434  -1.797  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.583  -1.520  -1.506  1.00  0.00           H  
HETATM   19  H7  UNL     1       4.523   0.450  -0.331  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.285   1.300   1.656  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.164   1.379   1.356  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3    6   15
CONECT    3    4    4    5
CONECT    5   16
CONECT    6    7    7   12
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   11
CONECT   10   19
CONECT   11   12   12   20
CONECT   12   21
END
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SMILES for HMDB0244973 (4-Hydroxyphenylglycine)

NC(C(O)=O)C1=CC=C(O)C=C1
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INCHI for HMDB0244973 (4-Hydroxyphenylglycine)

InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Amino(4-hydroxyphenyl)ethanoic acidChEBI
p-HydroxyphenylglycineChEBI
Para-hydroxyphenylglycineChEBI
PHPGChEBI
Amino(4-hydroxyphenyl)ethanoateGenerator
OxfenicineHMDB
4-Hydroxyphenylglycine hydrochloride, (R)-isomerHMDB
4-Hydroxyphenylglycine perchlorate, (+-)-isomerHMDB
4-Hydroxyphenylglycine hydrobromide, (+-)-isomerHMDB
(R,S)-3HPGHMDB
4-Hydroxyphenylglycine, monosodium saltHMDB
4-Hydroxyphenylglycine, 4-methylbenzenesulfonate, (S)-isomerHMDB
D-p-HydroxyphenylglycineHMDB
4-Hydroxyphenylglycine, 2,4-dimethylbenzenesulfonate, (+-)-isomerHMDB
4-Hydroxyphenylglycine, monosodium salt, (R)-isomerHMDB
4-Hydroxyphenylglycine, (S)-isomerHMDB
L-4-HydroxyphenylglycineHMDB
4-Hydroxyphenylglycine, 4-methylbenzenesulfonate, (+-)-isomerHMDB
4-Hydroxyphenylglycine, 2,4-dimethylbenzenesulfonate, (R)-isomerHMDB
4-Hydroxyphenylglycine, (+-)-isomerHMDB
4-Hydroxyphenylglycine, (R)-isomerHMDB
2-Amino-2-(4-hydroxyphenyl)acetateHMDB
4-HydroxyphenylglycineMeSH
Chemical FormulaC8H9NO3
Average Molecular Weight167.164
Monoisotopic Molecular Weight167.058243154
IUPAC Name2-amino-2-(4-hydroxyphenyl)acetic acid
Traditional Name4-hydroxyphenylglycine
CAS Registry NumberNot Available
SMILES
NC(C(O)=O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)
InChI KeyLJCWONGJFPCTTL-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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxide
  • Primary amine
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP-2.4ALOGPS
logP-1.8ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.74ChemAxon
pKa (Strongest Basic)8.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.34 m³·mol⁻¹ChemAxon
Polarizability16.18 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]+133.33130932474
DeepCCS[M-H]-130.47630932474
DeepCCS[M-2H]-166.6430932474
DeepCCS[M+Na]+141.82130932474
AllCCS[M+H]+137.132859911
AllCCS[M+H-H2O]+132.732859911
AllCCS[M+NH4]+141.132859911
AllCCS[M+Na]+142.332859911
AllCCS[M-H]-133.432859911
AllCCS[M+Na-2H]-134.432859911
AllCCS[M+HCOO]-135.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-HydroxyphenylglycineNC(C(O)=O)C1=CC=C(O)C=C11848.0Standard non polar33892256
4-HydroxyphenylglycineNC(C(O)=O)C1=CC=C(O)C=C12001.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxyphenylglycine,1TMS,isomer #3C[Si](C)(C)NC(C(=O)O)C1=CC=C(O)C=C11881.4Semi standard non polar33892256
4-Hydroxyphenylglycine,1TMS,isomer #3C[Si](C)(C)NC(C(=O)O)C1=CC=C(O)C=C11750.1Standard non polar33892256
4-Hydroxyphenylglycine,1TMS,isomer #3C[Si](C)(C)NC(C(=O)O)C1=CC=C(O)C=C12685.9Standard polar33892256
4-Hydroxyphenylglycine,3TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C11863.7Semi standard non polar33892256
4-Hydroxyphenylglycine,3TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C11817.8Standard non polar33892256
4-Hydroxyphenylglycine,3TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C12012.3Standard polar33892256
4-Hydroxyphenylglycine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(C1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C1993.7Semi standard non polar33892256
4-Hydroxyphenylglycine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(C1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C2002.1Standard non polar33892256
4-Hydroxyphenylglycine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(C1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C2099.8Standard polar33892256
4-Hydroxyphenylglycine,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C11996.1Semi standard non polar33892256
4-Hydroxyphenylglycine,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C11896.0Standard non polar33892256
4-Hydroxyphenylglycine,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C12125.6Standard polar33892256
4-Hydroxyphenylglycine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C2030.1Semi standard non polar33892256
4-Hydroxyphenylglycine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C1957.6Standard non polar33892256
4-Hydroxyphenylglycine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C1974.4Standard polar33892256
4-Hydroxyphenylglycine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C1=CC=C(O)C=C12043.6Semi standard non polar33892256
4-Hydroxyphenylglycine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C1=CC=C(O)C=C11929.5Standard non polar33892256
4-Hydroxyphenylglycine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C1=CC=C(O)C=C12727.1Standard polar33892256
4-Hydroxyphenylglycine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C(=O)O)C1=CC=C(O)C=C12118.3Semi standard non polar33892256
4-Hydroxyphenylglycine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C(=O)O)C1=CC=C(O)C=C11974.2Standard non polar33892256
4-Hydroxyphenylglycine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C(=O)O)C1=CC=C(O)C=C12706.0Standard polar33892256
4-Hydroxyphenylglycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12527.3Semi standard non polar33892256
4-Hydroxyphenylglycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12464.8Standard non polar33892256
4-Hydroxyphenylglycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12408.1Standard polar33892256
4-Hydroxyphenylglycine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2635.0Semi standard non polar33892256
4-Hydroxyphenylglycine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2609.8Standard non polar33892256
4-Hydroxyphenylglycine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2416.1Standard polar33892256
4-Hydroxyphenylglycine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12699.9Semi standard non polar33892256
4-Hydroxyphenylglycine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12521.0Standard non polar33892256
4-Hydroxyphenylglycine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12435.9Standard polar33892256
4-Hydroxyphenylglycine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2879.2Semi standard non polar33892256
4-Hydroxyphenylglycine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2732.5Standard non polar33892256
4-Hydroxyphenylglycine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2421.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenylglycine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-7900000000-b5749f79598d6ae4f70b2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenylglycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenylglycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenylglycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenylglycine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenylglycine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenylglycine GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenylglycine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenylglycine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenylglycine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenylglycine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenylglycine GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenylglycine GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenylglycine GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenylglycine GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenylglycine 10V, Positive-QTOFsplash10-00xr-0900000000-0dec5db52da8993b438e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenylglycine 20V, Positive-QTOFsplash10-00di-1900000000-7ae7e09e4ea996a336cc2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenylglycine 40V, Positive-QTOFsplash10-0fxy-9500000000-1f01fba0bd30ed70f5fb2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenylglycine 10V, Negative-QTOFsplash10-014i-0900000000-73882345716a5f7f7dea2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenylglycine 20V, Negative-QTOFsplash10-014i-2900000000-38465b6035f4c1628c0a2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenylglycine 40V, Negative-QTOFsplash10-006x-9200000000-86f53fd8d6118376d1812017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenylglycine 10V, Positive-QTOFsplash10-0udi-0900000000-470036aacbb1e489647e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenylglycine 20V, Positive-QTOFsplash10-0ab9-1900000000-1a183156b03ea93dde362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenylglycine 40V, Positive-QTOFsplash10-014i-9000000000-775433457e45caccee962021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenylglycine 10V, Negative-QTOFsplash10-014i-0900000000-1336866b7de76e43839f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenylglycine 20V, Negative-QTOFsplash10-00xr-1900000000-158841bd7e10eceb56002021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenylglycine 40V, Negative-QTOFsplash10-0006-9300000000-38460ab966f2a348f9d62021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02601
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID83189
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Hydroxyphenylglycine
METLIN IDNot Available
PubChem Compound92143
PDB IDNot Available
ChEBI ID50418
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. 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 ]