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Showing metabocard for p-Hydroxyphenylacetic acid (HMDB0000020)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (6) Show 6 proteinsXML
enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-05-30 20:56:02 UTC
HMDB IDHMDB0000020
Secondary Accession Numbers
  • HMDB00020
Metabolite Identification
Common Namep-Hydroxyphenylacetic acid
Descriptionp-Hydroxyphenylacetic acid, also known as 4-hydroxybenzeneacetate, is classified as a member of the 1-hydroxy-2-unsubstituted benzenoids. 1-Hydroxy-2-unsubstituted benzenoids are phenols that are unsubstituted at the 2-position. p-Hydroxyphenylacetic acid is considered to be slightly soluble (in water) and acidic.  p-Hydroxyphenylacetic acid can be synthesized from acetic acid. It is also a parent compound for other transformation products, including but not limited to, methyl 2-(4-hydroxyphenyl)acetate, ixerochinolide, and lactucopicrin 15-oxalate.  p-Hydroxyphenylacetic acid can be found in numerous foods such as olives, cocoa beans, oats, and mushrooms. p-Hydroxyphenylacetic acid can be found throughout all human tissues and in all biofluids. Within a cell, p-hydroxyphenylacetic acid is primarily located in the cytoplasm and in the extracellular space. p-Hydroxyphenylacetic acid is also a microbial metabolite produced by Acinetobacter, Clostridium, Klebsiella, Pseudomonas, and Proteus. Higher levels of this metabolite are associated with an overgrowth of small intestinal bacteria from Clostridia species including C. difficile, C. stricklandii, C. lituseburense, C. subterminale, C. putrefaciens, and C. propionicum (PMID: 476929 , 12173102 ). p-Hydroxyphenylacetic acid is detected after the consumption of whole grain.
Structure
Data?1676999667
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000020 (p-Hydroxyphenylacetic acid)


  Mrv1652303182019222D          

 11 11  0  0  0  0            999 V2000
   -1.6292   -0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582   -0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -0.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -1.3275    0.0000 O   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
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0000020 (p-Hydroxyphenylacetic acid)

HMDB0000020
     RDKit          3D
p-Hydroxyphenylacetic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.4487    0.0429    1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225    0.1968    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -0.4203   -0.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461    1.0739   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    0.4737   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -0.0988   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -0.6740   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -0.7166   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100   -1.3120    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -0.1298    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    0.4544    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528   -1.0323   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451    2.0547    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    1.2732   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -0.0591   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826   -1.1181   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -0.7342   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885   -0.1594    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    0.8850    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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3D SDF for HMDB0000020 (p-Hydroxyphenylacetic acid)


  Mrv1652303182019222D          

 11 11  0  0  0  0            999 V2000
   -1.6292   -0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582   -0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -0.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -1.3275    0.0000 O   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
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000020

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

> <INCHI_KEY>
XQXPVVBIMDBYFF-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.826780263933244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.3074287836666667

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.508099347910598

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9984367127077793

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9585563884254755

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
39.3465

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyphenylacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000020 (p-Hydroxyphenylacetic acid)

HMDB0000020
     RDKit          3D
p-Hydroxyphenylacetic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.4487    0.0429    1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225    0.1968    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -0.4203   -0.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461    1.0739   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    0.4737   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -0.0988   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -0.6740   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -0.7166   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100   -1.3120    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -0.1298    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    0.4544    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528   -1.0323   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451    2.0547    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    1.2732   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -0.0591   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826   -1.1181   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -0.7342   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885   -0.1594    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    0.8850    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0000020 (p-Hydroxyphenylacetic acid)

HEADER    PROTEIN                                 18-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-20         0                                  
HETATM    1  C   UNK     0      -3.041  -0.938   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.375  -0.168   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.709  -0.938   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.709  -2.478   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.375  -3.248   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.041  -2.478   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.708  -0.168   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.374  -0.938   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.042  -3.248   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.960  -0.168   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.374  -2.478   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1    8                                                       
CONECT    8    7   11   10                                                  
CONECT    9    4                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0000020 (p-Hydroxyphenylacetic acid)

COMPND    HMDB0000020
HETATM    1  O1  UNL     1      -2.449   0.043   1.827  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.623   0.197   0.593  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.663  -0.420  -0.072  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.646   1.074  -0.094  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.289   0.474  -0.078  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.225  -0.099  -1.228  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.475  -0.674  -1.158  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.243  -0.717  -0.017  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.510  -1.312   0.010  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.690  -0.130   1.120  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.439   0.454   1.073  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.453  -1.032  -0.883  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.645   2.055   0.394  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.005   1.273  -1.139  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.378  -0.059  -2.125  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.883  -1.118  -2.050  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.317  -0.734  -0.197  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.289  -0.159   2.032  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.079   0.885   1.993  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5   13   14
CONECT    5    6    6   11
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   10
CONECT    9   17
CONECT   10   11   11   18
CONECT   11   19
END
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SMILES for HMDB0000020 (p-Hydroxyphenylacetic acid)

OC(=O)CC1=CC=C(O)C=C1
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INCHI for HMDB0000020 (p-Hydroxyphenylacetic acid)

InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(p-Hydroxyphenyl)acetic acidChEBI
4-CarboxymethylphenolChEBI
4-Hydroxybenzeneacetic acidChEBI
4-HydroxyphenylacetateChEBI
4-Hydroxyphenylacetic acidKegg
(p-Hydroxyphenyl)acetateGenerator
4-HydroxybenzeneacetateGenerator
p-HydroxyphenylacetateGenerator
(4-Hydroxy-phenyl)-acetateHMDB
(4-Hydroxy-phenyl)-acetic acidHMDB
(4-Hydroxy-phenyl)-essigsaeureHMDB
(4-Hydroxyphenyl)acetateHMDB
(4-Hydroxyphenyl)acetic acidHMDB
(p-Hydroxyphenyl)-acetateHMDB
(p-Hydroxyphenyl)-acetic acidHMDB
4-Hydroxy-benzeneacetateHMDB
4-Hydroxy-benzeneacetic acidHMDB
4-Hydroxyphenyl-acetic acidHMDB
Parahydroxy phenylacetateHMDB
Parahydroxy phenylacetic acidHMDB
ParahydroxyphenylacetateHMDB
Para-hydroxyphenylacetic acidHMDB
p-Hydroxyphenylacetic acidChEBI
4'-Hydroxyphenylacetic acidHMDB
2-(4-Hydroxyphenyl)acetic acidHMDB
Chemical FormulaC8H8O3
Average Molecular Weight152.1473
Monoisotopic Molecular Weight152.047344122
IUPAC Name2-(4-hydroxyphenyl)acetic acid
Traditional Name4-hydroxyphenylacetic acid
CAS Registry Number156-38-7
SMILES
OC(=O)CC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
InChI KeyXQXPVVBIMDBYFF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-2-unsubstituted benzenoids
Direct Parent1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point148 - 150 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility60.7 mg/mLNot Available
LogP0.75HANSCH,C ET AL. (1995)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg126.64930932474
[M-H]-Not Available130.1http://allccs.zhulab.cn/database/detail?ID=AllCCS00000282
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.12 g/LALOGPS
logP0.93ALOGPS
logP1.31ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)4ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.35 m³·mol⁻¹ChemAxon
Polarizability14.83 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
DarkChem[M+H]+133.89731661259
DarkChem[M-H]-129.56131661259
AllCCS[M+H]+132.11932859911
AllCCS[M-H]-129.76832859911
DeepCCS[M+H]+133.10230932474
DeepCCS[M-H]-129.44830932474
DeepCCS[M-2H]-166.95130932474
DeepCCS[M+Na]+142.48930932474
AllCCS[M+H]+132.132859911
AllCCS[M+H-H2O]+127.632859911
AllCCS[M+NH4]+136.332859911
AllCCS[M+Na]+137.532859911
AllCCS[M-H]-129.832859911
AllCCS[M+Na-2H]-131.032859911
AllCCS[M+HCOO]-132.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
p-Hydroxyphenylacetic acidOC(=O)CC1=CC=C(O)C=C13171.0Standard polar33892256
p-Hydroxyphenylacetic acidOC(=O)CC1=CC=C(O)C=C11537.7Standard non polar33892256
p-Hydroxyphenylacetic acidOC(=O)CC1=CC=C(O)C=C11562.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
p-Hydroxyphenylacetic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC=C(O)C=C11651.6Semi standard non polar33892256
p-Hydroxyphenylacetic acid,1TMS,isomer #2C[Si](C)(C)OC1=CC=C(CC(=O)O)C=C11617.9Semi standard non polar33892256
p-Hydroxyphenylacetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC=C(O[Si](C)(C)C)C=C11655.2Semi standard non polar33892256
p-Hydroxyphenylacetic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(O)C=C11892.4Semi standard non polar33892256
p-Hydroxyphenylacetic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)O)C=C11875.1Semi standard non polar33892256
p-Hydroxyphenylacetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12117.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - p-Hydroxyphenylacetic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)splash10-01ta-1930000000-57c9e8ddaa10569055aa2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Hydroxyphenylacetic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)splash10-0h01-0940000000-a14203384331e709252f2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Hydroxyphenylacetic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-03fs-1930000000-80c21819072fb01958dc2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Hydroxyphenylacetic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)splash10-00di-9410000000-678591f03aba45c2a6ae2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Hydroxyphenylacetic acid GC-MS (2 TMS)splash10-0h0r-2940000000-760b6c506072a61059c02014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Hydroxyphenylacetic acid EI-B (Non-derivatized)splash10-0a4i-2900000000-3939c62b0d7f649ff4022017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Hydroxyphenylacetic acid EI-B (Non-derivatized)splash10-0a4i-6900000000-fdb73325a31c758496e92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Hydroxyphenylacetic acid EI-B (Non-derivatized)splash10-0gyk-0980000000-ed36f36969e4d51b9a8d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Hydroxyphenylacetic acid GC-EI-TOF (Non-derivatized)splash10-01ta-1930000000-57c9e8ddaa10569055aa2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Hydroxyphenylacetic acid GC-EI-TOF (Non-derivatized)splash10-0h01-0940000000-a14203384331e709252f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Hydroxyphenylacetic acid GC-EI-TOF (Non-derivatized)splash10-03fs-1930000000-80c21819072fb01958dc2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Hydroxyphenylacetic acid GC-EI-TOF (Non-derivatized)splash10-00di-9410000000-678591f03aba45c2a6ae2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Hydroxyphenylacetic acid GC-MS (Non-derivatized)splash10-0h0r-2940000000-760b6c506072a61059c02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Hydroxyphenylacetic acid GC-EI-TOF (Non-derivatized)splash10-03fs-1931100000-50456fed0c5ef95ecb572017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Hydroxyphenylacetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-b6f6363476ffa290862f2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Hydroxyphenylacetic acid GC-MS (2 TMS) - 70eV, Positivesplash10-004i-5930000000-abf5245dd22d012d04f82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Hydroxyphenylacetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Hydroxyphenylacetic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Hydroxyphenylacetic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Hydroxyphenylacetic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Hydroxyphenylacetic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Hydroxyphenylacetic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-3900000000-3be1d4a7c16ea7a3eee12014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Hydroxyphenylacetic acid Quattro_QQQ 10V, Negative-QTOF (Annotated)splash10-0pb9-0900000000-e3dfb4b180d858b3a8542012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Hydroxyphenylacetic acid Quattro_QQQ 25V, Negative-QTOF (Annotated)splash10-056r-9400000000-9a6cb39e019a0b40a6662012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Hydroxyphenylacetic acid Quattro_QQQ 40V, Negative-QTOF (Annotated)splash10-0kdl-9400000000-35ecc22161defddc7b212012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Hydroxyphenylacetic acid EI-B (HITACHI M-68) , Positive-QTOFsplash10-0a4i-2900000000-3939c62b0d7f649ff4022012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Hydroxyphenylacetic acid EI-B (HITACHI M-52) , Positive-QTOFsplash10-0a4i-6900000000-fdb73325a31c758496e92012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Hydroxyphenylacetic acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-0zfr-0900000000-369a695f2c7bcf3a4a5c2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Hydroxyphenylacetic acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-0a4i-4900000000-88da569804a98e1a99ea2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Hydroxyphenylacetic acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-0a4i-9300000000-eef23e2f30d876f4a1f92012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Hydroxyphenylacetic acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOFsplash10-0a4i-9000000000-0a95379b7cea57386b0b2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Hydroxyphenylacetic acid LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOFsplash10-0a4i-9000000000-dd0a48d9d6528f6a0a6a2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Hydroxyphenylacetic acid LC-ESI-QQ , negative-QTOFsplash10-0zfr-0900000000-369a695f2c7bcf3a4a5c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Hydroxyphenylacetic acid LC-ESI-QQ , negative-QTOFsplash10-0a4i-4900000000-88da569804a98e1a99ea2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Hydroxyphenylacetic acid LC-ESI-QQ , negative-QTOFsplash10-0a4i-9300000000-eef23e2f30d876f4a1f92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Hydroxyphenylacetic acid LC-ESI-QQ , negative-QTOFsplash10-0a4i-9000000000-0a95379b7cea57386b0b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Hydroxyphenylacetic acid LC-ESI-QQ , negative-QTOFsplash10-0a4i-9000000000-dd0a48d9d6528f6a0a6a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Hydroxyphenylacetic acid Linear Ion Trap , negative-QTOFsplash10-0a4i-0900000000-02cd23fa5ff37594d2be2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Hydroxyphenylacetic acid Linear Ion Trap , negative-QTOFsplash10-0a4i-0900000000-bbac468eb7ce6ea991232017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Hydroxyphenylacetic acid Linear Ion Trap , positive-QTOFsplash10-0a4i-1900000000-05d18e7bb4163e35e2aa2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Hydroxyphenylacetic acid Linear Ion Trap , positive-QTOFsplash10-0a4i-1900000000-9a0086561d6f8a1696702017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Hydroxyphenylacetic acid 10V, Positive-QTOFsplash10-0udr-0900000000-398dff08b5b2a56e658c2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Hydroxyphenylacetic acid 20V, Positive-QTOFsplash10-0a4i-0900000000-5f75ea6de2d6bad624d82016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Hydroxyphenylacetic acid 40V, Positive-QTOFsplash10-0a6r-9700000000-68d0f4a3b2f7ccfcc2a42016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Hydroxyphenylacetic acid 10V, Negative-QTOFsplash10-0zfr-0900000000-7ce02fea5a9ef38024f22016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Hydroxyphenylacetic acid 20V, Negative-QTOFsplash10-0zfr-0900000000-12e388b0927ed1c6e1662016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Hydroxyphenylacetic acid 40V, Negative-QTOFsplash10-0a59-2900000000-ae1870eee4853c57a4472016-09-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 400 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Bladder
  • Epidermis
  • Kidney
  • Prostate
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified6.346 +/- 0.518 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified6.695 +/- 0.555 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified6.387 +/- 0.586 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified7.911 +/- 1 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified6.5 +/- 0.432 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified6.661 +/- 0.692 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified5.791 +/- 0.609 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified42.412 +/- 35.919 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.230 (0.070-0.390) uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
 details
Cerebrospinal Fluid (CSF)Detected and Quantified0.05 +/- 0.007 uMAdult (>18 years old)Not SpecifiedNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified23.530 +/- 21.821 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified26.882 +/- 32.797 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified31.0226 +/- 50.0830 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified63.228 +/- 88.730 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Not AvailableNormal details
FecesDetected and Quantified21.821 +/- 8.939 nmol/g wet fecesNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified3.714 (0.513-31.226) nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified57.181 +/- 44.0363 nmol/g wet fecesNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected and Quantified8.18 +/- 11.0 uMAdult (>18 years old)Male
Normal
    • Sugimoto et al. (...
 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified7.0 (2.0-10.0) uMAdult (>18 years old)BothNormal details
SalivaDetected and Quantified2.70 +/- 4.48 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected and Quantified25.11 +/- 14.59 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
UrineDetected and Quantified6.0 (2.4-9.7) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified25.268 +/- 17.653 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified5.8-12 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified<185.774 umol/mmol creatinineInfant (0-1 year old)MaleNormal details
UrineDetected and Quantified44.586 +/- 28.981 umol/mmol creatinineInfant (0-1 year old)BothNormal details
UrineDetected and Quantified56.475 +/- 36.412 umol/mmol creatinineInfant (0-1 year old)Both
Normal		 details
UrineDetected and Quantified69.108 +/- 70.594 umol/mmol creatinineInfant (0-1 year old)Both
Normal		 details
UrineDetected and Quantified5.5 (1.4-14.6) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified17.772 +/- 12.817 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
UrineDetected and Quantified9.68 umol/mmol creatinineAdult (>18 years old)Male
Normal
    • Shaykhutdinov RA,...
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 573 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 573 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 573 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 573 details
UrineDetected and Quantified917.00 +/- 341.8 umol/mmol creatinineNewborn (0-30 days old)BothNormal details
UrineDetected and Quantified11 (3.5-22) umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified7.0 (2.8-11.0) umol/mmol creatinineChildren (1-13 years old)BothNormal details
UrineDetected and Quantified24.2 umol/mmol creatinineNewborn (0-30 days old)BothNormal details
UrineDetected and Quantified36.7 umol/mmol creatinineInfant (0-1 year old)BothNormal details
UrineDetected and Quantified20.3 umol/mmol creatinineChildren (1-13 years old)BothNormal details
UrineDetected and Quantified31.4 umol/mmol creatinineAdolescent (13-18 years old)BothNormal details
UrineDetected and Quantified15.3 umol/mmol creatinineChildren (1-13 years old)BothNormal details
UrineDetected and Quantified24.2 (8.6-73.2) umol/mmol creatinineNewborn (0-30 days old)BothNormal details
UrineDetected and Quantified10.455 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified7.4 +/- 4.4 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified36.7 (8.4-142.0) umol/mmol creatinineInfant (0-1 year old)BothNormal details
UrineDetected and Quantified1.680-101.700 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified20.3 umol/mmol creatinineChildren (1-13 years old)BothNormal details
UrineDetected and Quantified31.4 (9.7-187.4) umol/mmol creatinineChildren (1-13 years old)BothNormal details
UrineDetected and Quantified15.3 (3.2-180.2) umol/mmol creatinineAdolescent (13-18 years old)BothNormal details
UrineDetected and Quantified5.2-12 umol/mmol creatinineAdult (>18 years old)MaleNormal details
UrineDetected and Quantified<109.33 umol/mmol creatinineChildren (1 - 18 years old)Both
Normal
    • BC Children's Hos...
 details
UrineDetected and Quantified12.024 +/- 1.428 umol/mmol creatinineAdult (>18 years old)Male
Normal		 details
UrineDetected and Quantified36-69 umol/mmol creatinineNewborn (0-30 days old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleNormal details
UrineDetected and Quantified7.96(4.70-14.16) umol/mmol creatinineNewborn (0-30 days old)Both
Normal
    • Analysis of 40 NI...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Breast cancer		 details
Cerebrospinal Fluid (CSF)Detected and Quantified0.31 +/- 0.0.03 uMAdult (>18 years old)Not SpecifiedSchizophrenia details
Cerebrospinal Fluid (CSF)Detected and Quantified0.038 +/- 0.005 uMAdult (>18 years old)Not SpecifiedEpilepsy details
Cerebrospinal Fluid (CSF)Detected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Breast cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Breast cancer		 details
UrineDetected and Quantified30.103 +/- 31.073 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
UrineDetected and Quantified34.998 +/- 55.908 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Gastroesophageal reflux disease
    • Analysis of 30 no...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
UrineDetected and Quantified24.522 umol/mmol creatinineInfant (0-1 year old)MaleFumarase deficiency details
UrineDetected and Quantified44.586 +/- 66.136 umol/mmol creatinineChildren (1-13 years old)BothPhenylketonuria details
UrineDetected and Quantified46.0719 +/- 45.329 umol/mmol creatinineChildren (1-13 years old)Both
Phenylketonuria		 details
UrineDetected and Quantified47.558 +/- 69.108 umol/mmol creatinineChildren (1-13 years old)Both
Phenylketonuria		 details
UrineDetected and Quantified18.772 +/- 21.602 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Hypertension (mild)		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Hypertension (mild)		 details
UrineDetected and Quantified428.00 +/- 164.00 umol/mmol creatinineInfant (0-1 year old)BothPreterm infants details
UrineDetected and Quantified25.0 (7.0-50.5) umol/mmol creatinineAdult (>18 years old)BothMeningomyelocoele details
UrineDetected and Quantified16.0 +/- 15.0 umol/mmol creatinineNot SpecifiedBothLung cancer details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Cardiosvacular risk		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Breast cancer		 details
Associated Disorders and Diseases
Disease References
Schizophrenia
  1. Kobayashi K, Koide Y, Yoshino K, Shohmori T: [P-hydroxyphenylacetic acid concentrations in cerebrospinal fluid]. No To Shinkei. 1982 Aug;34(8):769-74. [PubMed:7126379 ]
Epilepsy
  1. Kobayashi K, Koide Y, Yoshino K, Shohmori T: [P-hydroxyphenylacetic acid concentrations in cerebrospinal fluid]. No To Shinkei. 1982 Aug;34(8):769-74. [PubMed:7126379 ]
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  3. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Ulcerative colitis
  1. Azario I, Pievani A, Del Priore F, Antolini L, Santi L, Corsi A, Cardinale L, Sawamoto K, Kubaski F, Gentner B, Bernardo ME, Valsecchi MG, Riminucci M, Tomatsu S, Aiuti A, Biondi A, Serafini M: Neonatal umbilical cord blood transplantation halts skeletal disease progression in the murine model of MPS-I. Sci Rep. 2017 Aug 25;7(1):9473. doi: 10.1038/s41598-017-09958-9. [PubMed:28842642 ]
Crohn's disease
  1. Azario I, Pievani A, Del Priore F, Antolini L, Santi L, Corsi A, Cardinale L, Sawamoto K, Kubaski F, Gentner B, Bernardo ME, Valsecchi MG, Riminucci M, Tomatsu S, Aiuti A, Biondi A, Serafini M: Neonatal umbilical cord blood transplantation halts skeletal disease progression in the murine model of MPS-I. Sci Rep. 2017 Aug 25;7(1):9473. doi: 10.1038/s41598-017-09958-9. [PubMed:28842642 ]
Lung Cancer
  1. Wishart DS, Knox C, Guo AC, Eisner R, Young N, Gautam B, Hau DD, Psychogios N, Dong E, Bouatra S, Mandal R, Sinelnikov I, Xia J, Jia L, Cruz JA, Lim E, Sobsey CA, Shrivastava S, Huang P, Liu P, Fang L, Peng J, Fradette R, Cheng D, Tzur D, Clements M, Lewis A, De Souza A, Zuniga A, Dawe M, Xiong Y, Clive D, Greiner R, Nazyrova A, Shaykhutdinov R, Li L, Vogel HJ, Forsythe I: HMDB: a knowledgebase for the human metabolome. Nucleic Acids Res. 2009 Jan;37(Database issue):D603-10. doi: 10.1093/nar/gkn810. Epub 2008 Oct 25. [PubMed:18953024 ]
Spina Bifida
  1. McKibbin B, O'Gorman L, Duckworth T: Catecholamine metabolite excretion in spina bifida. J Clin Pathol. 1969 Nov;22(6):687-9. [PubMed:4903899 ]
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Perillyl alcohol administration for cancer treatment
  1. Nam H, Chung BC, Kim Y, Lee K, Lee D: Combining tissue transcriptomics and urine metabolomics for breast cancer biomarker identification. Bioinformatics. 2009 Dec 1;25(23):3151-7. doi: 10.1093/bioinformatics/btp558. Epub 2009 Sep 25. [PubMed:19783829 ]
Fumarase deficiency
  1. Bastug O, Kardas F, Ozturk MA, Halis H, Memur S, Korkmaz L, Tag Z, Gunes T: A rare cause of opistotonus; fumaric aciduria: The first case presentation in Turkey. Turk Pediatri Ars. 2014 Mar 1;49(1):74-6. doi: 10.5152/tpa.2014.442. eCollection 2014 Mar. [PubMed:26078636 ]
Phenylketonuria
  1. Rampini S, Vollmin JA, Bosshard HR, Muller M, Curtius HC: Aromatic acids in urine of healthy infants, persistent hyperphenylalaninemia, and phenylketonuria, before and after phenylalanine load. Pediatr Res. 1974 Jul;8(7):704-9. [PubMed:4837567 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound ID573
FooDB IDFDB010534
KNApSAcK IDNot Available
Chemspider ID124
KEGG Compound IDC00642
BioCyc ID4-HYDROXYPHENYLACETATE
BiGG ID35599
Wikipedia Link4-hydroxyphenylacetic_acid
METLIN ID130
PubChem Compound127
PDB IDNot Available
ChEBI ID18101
Food Biomarker OntologyNot Available
VMH ID4HPHAC
MarkerDB IDMDB00000010
Good Scents IDNot Available
References
Synthesis ReferenceQiao, Xi-long; Tian, Hui; Li, Wen; Zhao, Xiu-yun; Zhang, Jin-fang. Study of 4-hydroxyphenylacetic acid synthesis from glyoxalic acid. Hebei Gongye Keji (2005), 22(5), 264-266.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
  2. Hirota S, Takahama U, Ly TN, Yamauchi R: Quercetin-dependent inhibition of nitration induced by peroxidase/H2O2/nitrite systems in human saliva and characterization of an oxidation product of quercetin formed during the inhibition. J Agric Food Chem. 2005 May 4;53(9):3265-72. [PubMed:15853358 ]
  3. Takahama U, Oniki T, Murata H: The presence of 4-hydroxyphenylacetic acid in human saliva and the possibility of its nitration by salivary nitrite in the stomach. FEBS Lett. 2002 May 8;518(1-3):116-8. [PubMed:11997029 ]
  4. Kobayashi K, Koide Y, Shohmori T: Determination of p-hydroxyphenylacetic acid in cerebrospinal fluid by high-performance liquid chromatography with electrochemical detection. Clin Chim Acta. 1982 Aug 4;123(1-2):161-8. [PubMed:7116636 ]
  5. Tyce GM, Stockard J, Sharpless NS, Muenter MD: Excretion of amines and their metabolites by two patients in hepatic coma treated with L-dopa. Clin Pharmacol Ther. 1983 Sep;34(3):390-8. [PubMed:6883916 ]
  6. Young SN, Davis BA, Gauthier S: Precursors and metabolites of phenylethylamine, m and p-tyramine and tryptamine in human lumbar and cisternal cerebrospinal fluid. J Neurol Neurosurg Psychiatry. 1982 Jul;45(7):633-9. [PubMed:6181210 ]
  7. Boulat O, Gradwohl M, Matos V, Guignard JP, Bachmann C: Organic acids in the second morning urine in a healthy Swiss paediatric population. Clin Chem Lab Med. 2003 Dec;41(12):1642-58. [PubMed:14708889 ]
  8. Muskiet FA, Groen A: Urinary excretion of conjugated homovanillic acid, 3,4-dihydroxyphenylacetic acid, p-hydroxyphenylacetic acid, and vanillic acid by persons on their usual diet and patients with neuroblastoma. Clin Chem. 1979 Jul;25(7):1281-4. [PubMed:455649 ]
  9. Guneral F, Bachmann C: Age-related reference values for urinary organic acids in a healthy Turkish pediatric population. Clin Chem. 1994 Jun;40(6):862-6. [PubMed:8087979 ]
  10. McKibbin B, O'Gorman L, Duckworth T: Catecholamine metabolite excretion in spina bifida. J Clin Pathol. 1969 Nov;22(6):687-9. [PubMed:4903899 ]
  11. Mani AR, Pannala AS, Orie NN, Ollosson R, Harry D, Rice-Evans CA, Moore KP: Nitration of endogenous para-hydroxyphenylacetic acid and the metabolism of nitrotyrosine. Biochem J. 2003 Sep 1;374(Pt 2):521-7. [PubMed:12797864 ]
  12. Takahama U, Hirota S, Nishioka T, Oniki T: Human salivary peroxidase-catalyzed oxidation of nitrite and nitration of salivary components 4-hydroxyphenylacetic acid and proteins. Arch Oral Biol. 2003 Oct;48(10):679-90. [PubMed:12971945 ]
  13. Quijano C, Hernandez-Saavedra D, Castro L, McCord JM, Freeman BA, Radi R: Reaction of peroxynitrite with Mn-superoxide dismutase. Role of the metal center in decomposition kinetics and nitration. J Biol Chem. 2001 Apr 13;276(15):11631-8. Epub 2001 Jan 4. [PubMed:11152462 ]
  14. Raw I, Schmidt BJ, Merzel J: Catecholamines and congenital pain insensitivity. Braz J Med Biol Res. 1984;17(3-4):271-9. [PubMed:6085021 ]
  15. Jenner AM, Rafter J, Halliwell B: Human fecal water content of phenolics: the extent of colonic exposure to aromatic compounds. Free Radic Biol Med. 2005 Mar 15;38(6):763-72. [PubMed:15721987 ]
  16. Finegold SM, Molitoris D, Song Y, Liu C, Vaisanen ML, Bolte E, McTeague M, Sandler R, Wexler H, Marlowe EM, Collins MD, Lawson PA, Summanen P, Baysallar M, Tomzynski TJ, Read E, Johnson E, Rolfe R, Nasir P, Shah H, Haake DA, Manning P, Kaul A: Gastrointestinal microflora studies in late-onset autism. Clin Infect Dis. 2002 Sep 1;35(Suppl 1):S6-S16. doi: 10.1086/341914. [PubMed:12173102 ]
  17. Chalmers RA, Valman HB, Liberman MM: Measurement of 4-hydroxyphenylacetic aciduria as a screening test for small-bowel disease. Clin Chem. 1979 Oct;25(10):1791-4. [PubMed:476929 ]
  18. Koistinen VM (2019). Effects of Food Processing and Gut Microbial Metabolism on Whole Grain Phytochemicals: A Metabolomics Approach. In Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510 (pp. 26-58). University of Eastern Finland. [ISBN:978-952-61-3088-0 ]

Enzymes

Enzyme Details
1. Aldehyde dehydrogenase, dimeric NADP-preferring
General function:
Involved in oxidoreductase activity
Specific function:
ALDHs play a major role in the detoxification of alcohol-derived acetaldehyde. They are involved in the metabolism of corticosteroids, biogenic amines, neurotransmitters, and lipid peroxidation. This protein preferentially oxidizes aromatic aldehyde substrates. It may play a role in the oxidation of toxic aldehydes.
Gene Name:
ALDH3A1
Uniprot ID:
P30838
Molecular weight:
50394.57
Reactions
4-Hydroxyphenylacetaldehyde + NAD + Water → p-Hydroxyphenylacetic acid + NADH + Hydrogen Iondetails
4-Hydroxyphenylacetaldehyde + NADP + Water → p-Hydroxyphenylacetic acid + NADPH + Hydrogen Iondetails
Enzyme Details
2. Aldehyde dehydrogenase family 1 member A3
General function:
Involved in oxidoreductase activity
Specific function:
Recognizes as substrates free retinal and cellular retinol-binding protein-bound retinal. Seems to be the key enzyme in the formation of an RA gradient along the dorso-ventral axis during the early eye development and also in the development of the olfactory system (By similarity).
Gene Name:
ALDH1A3
Uniprot ID:
P47895
Molecular weight:
56107.995
Reactions
4-Hydroxyphenylacetaldehyde + NAD + Water → p-Hydroxyphenylacetic acid + NADH + Hydrogen Iondetails
4-Hydroxyphenylacetaldehyde + NADP + Water → p-Hydroxyphenylacetic acid + NADPH + Hydrogen Iondetails
Enzyme Details
3. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
p-Hydroxyphenylacetic acid → 6-[4-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
p-Hydroxyphenylacetic acid → 3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)acetyl]oxy}oxane-2-carboxylic aciddetails
Enzyme Details
4. Aldehyde dehydrogenase family 3 member B2
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
ALDH3B2
Uniprot ID:
P48448
Molecular weight:
42623.62
Reactions
4-Hydroxyphenylacetaldehyde + NAD + Water → p-Hydroxyphenylacetic acid + NADH + Hydrogen Iondetails
4-Hydroxyphenylacetaldehyde + NADP + Water → p-Hydroxyphenylacetic acid + NADPH + Hydrogen Iondetails
Enzyme Details
5. Aldehyde dehydrogenase family 3 member B1
General function:
Involved in oxidoreductase activity
Specific function:
Oxidizes medium and long chain saturated and unsaturated aldehydes. Metabolizes also benzaldehyde. Low activity towards acetaldehyde and 3,4-dihydroxyphenylacetaldehyde. May not metabolize short chain aldehydes. May use both NADP(+) and NAD(+) as cofactors. May have a protective role against the cytotoxicity induced by lipid peroxidation.
Gene Name:
ALDH3B1
Uniprot ID:
P43353
Molecular weight:
51839.245
Reactions
4-Hydroxyphenylacetaldehyde + NAD + Water → p-Hydroxyphenylacetic acid + NADH + Hydrogen Iondetails
4-Hydroxyphenylacetaldehyde + NADP + Water → p-Hydroxyphenylacetic acid + NADPH + Hydrogen Iondetails
Enzyme Details
6. Sulfotransferase 1A3
General function:
sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:
SULT1A3
Uniprot ID:
P0DMM9
Molecular weight:
34195.96
Reactions
p-Hydroxyphenylacetic acid → 2-[4-(sulfooxy)phenyl]acetic aciddetails